Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_chlorobenzene.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-15661.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= 15663. 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 22-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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00884 SCF Done: E(RwB97XD) = -1794.99326729 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09715 -24.85480 -24.84240 -19.27784 -14.54524 Alpha occ. eigenvalues -- -14.47913 -14.47726 -14.46372 -14.44662 -10.39859 Alpha occ. eigenvalues -- -10.39405 -10.38970 -10.38935 -10.36774 -10.35965 Alpha occ. eigenvalues -- -10.35508 -10.35345 -10.35207 -10.34845 -10.34563 Alpha occ. eigenvalues -- -10.34118 -10.33506 -10.33434 -10.33263 -10.33180 Alpha occ. eigenvalues -- -10.32551 -10.32550 -10.32267 -10.32229 -10.31852 Alpha occ. eigenvalues -- -10.29818 -8.11678 -6.06586 -6.06214 -6.05911 Alpha occ. eigenvalues -- -1.34007 -1.33316 -1.18925 -1.14712 -1.09322 Alpha occ. eigenvalues -- -1.01885 -1.01114 -0.98743 -0.98584 -0.94940 Alpha occ. eigenvalues -- -0.93182 -0.91953 -0.90552 -0.88205 -0.87148 Alpha occ. eigenvalues -- -0.86086 -0.84342 -0.83551 -0.77596 -0.76123 Alpha occ. eigenvalues -- -0.74593 -0.73296 -0.72757 -0.72181 -0.70370 Alpha occ. eigenvalues -- -0.69121 -0.68956 -0.65875 -0.65746 -0.63982 Alpha occ. eigenvalues -- -0.63284 -0.63098 -0.61705 -0.61020 -0.59562 Alpha occ. eigenvalues -- -0.58452 -0.57521 -0.57181 -0.56373 -0.55923 Alpha occ. eigenvalues -- -0.55304 -0.55197 -0.54079 -0.53499 -0.53377 Alpha occ. eigenvalues -- -0.52669 -0.52429 -0.52183 -0.51504 -0.51367 Alpha occ. eigenvalues -- -0.50456 -0.49874 -0.49477 -0.48800 -0.47382 Alpha occ. eigenvalues -- -0.47140 -0.46678 -0.46584 -0.45855 -0.45442 Alpha occ. eigenvalues -- -0.44858 -0.44792 -0.44225 -0.43242 -0.42769 Alpha occ. eigenvalues -- -0.42241 -0.41885 -0.38721 -0.38465 -0.37303 Alpha occ. eigenvalues -- -0.36952 -0.36859 -0.36694 -0.35237 -0.34591 Alpha occ. eigenvalues -- -0.34101 -0.32229 -0.30944 Alpha virt. eigenvalues -- -0.00345 0.03121 0.04331 0.04958 0.06349 Alpha virt. eigenvalues -- 0.07885 0.08141 0.10461 0.10597 0.12913 Alpha virt. eigenvalues -- 0.15149 0.16052 0.17223 0.17559 0.17946 Alpha virt. eigenvalues -- 0.19175 0.19967 0.20679 0.20781 0.21545 Alpha virt. eigenvalues -- 0.22360 0.22581 0.23022 0.23457 0.24349 Alpha virt. eigenvalues -- 0.24534 0.24708 0.25280 0.25543 0.25718 Alpha virt. eigenvalues -- 0.26030 0.26842 0.27181 0.27910 0.28806 Alpha virt. eigenvalues -- 0.29844 0.30213 0.30528 0.31176 0.32030 Alpha virt. eigenvalues -- 0.32459 0.33263 0.33949 0.34336 0.35579 Alpha virt. eigenvalues -- 0.36139 0.37316 0.37738 0.38237 0.39249 Alpha virt. eigenvalues -- 0.40135 0.40517 0.41534 0.42393 0.43881 Alpha virt. eigenvalues -- 0.44399 0.46242 0.46671 0.47427 0.48009 Alpha virt. eigenvalues -- 0.50994 0.51222 0.52198 0.54205 0.55296 Alpha virt. eigenvalues -- 0.56547 0.57028 0.57552 0.58169 0.58910 Alpha virt. eigenvalues -- 0.59480 0.60439 0.60763 0.60851 0.61729 Alpha virt. eigenvalues -- 0.61779 0.62620 0.62652 0.63563 0.64019 Alpha virt. eigenvalues -- 0.64351 0.64930 0.65319 0.65827 0.66057 Alpha virt. eigenvalues -- 0.66205 0.66534 0.66773 0.67513 0.67605 Alpha virt. eigenvalues -- 0.67824 0.68424 0.68861 0.69677 0.70116 Alpha virt. eigenvalues -- 0.71288 0.71424 0.72795 0.73056 0.73426 Alpha virt. eigenvalues -- 0.73541 0.74253 0.74667 0.75593 0.76515 Alpha virt. eigenvalues -- 0.77853 0.78168 0.78465 0.79647 0.80331 Alpha virt. eigenvalues -- 0.80751 0.81486 0.82074 0.83032 0.84656 Alpha virt. eigenvalues -- 0.84701 0.85521 0.86129 0.86324 0.86765 Alpha virt. eigenvalues -- 0.87178 0.87434 0.87955 0.88476 0.89328 Alpha virt. eigenvalues -- 0.89894 0.90205 0.90435 0.90741 0.91798 Alpha virt. eigenvalues -- 0.91892 0.92225 0.92777 0.93233 0.94083 Alpha virt. eigenvalues -- 0.94683 0.94986 0.95945 0.96162 0.96427 Alpha virt. eigenvalues -- 0.96971 0.97459 0.98111 0.98809 0.99713 Alpha virt. eigenvalues -- 1.00223 1.00377 1.01568 1.02126 1.02322 Alpha virt. eigenvalues -- 1.03590 1.04175 1.04352 1.05905 1.06888 Alpha virt. eigenvalues -- 1.07690 1.08661 1.09551 1.09842 1.10255 Alpha virt. eigenvalues -- 1.11973 1.13391 1.14613 1.16098 1.17881 Alpha virt. eigenvalues -- 1.18326 1.18669 1.19092 1.19797 1.21154 Alpha virt. eigenvalues -- 1.21597 1.23225 1.24381 1.25231 1.25901 Alpha virt. eigenvalues -- 1.26723 1.27737 1.28353 1.28758 1.30042 Alpha virt. eigenvalues -- 1.30643 1.31449 1.32668 1.34513 1.35096 Alpha virt. eigenvalues -- 1.36104 1.37169 1.37242 1.38786 1.39094 Alpha virt. eigenvalues -- 1.41148 1.41355 1.42533 1.43346 1.43950 Alpha virt. eigenvalues -- 1.44443 1.44950 1.45281 1.45803 1.45962 Alpha virt. eigenvalues -- 1.46438 1.47272 1.48579 1.48993 1.50455 Alpha virt. eigenvalues -- 1.51168 1.51442 1.52190 1.53657 1.54967 Alpha virt. eigenvalues -- 1.55071 1.56518 1.57589 1.58361 1.58497 Alpha virt. eigenvalues -- 1.59295 1.60075 1.60457 1.61996 1.62515 Alpha virt. eigenvalues -- 1.63661 1.65147 1.67750 1.68531 1.70656 Alpha virt. eigenvalues -- 1.71788 1.74389 1.75388 1.76152 1.77574 Alpha virt. eigenvalues -- 1.78077 1.81802 1.83308 1.83565 1.84239 Alpha virt. eigenvalues -- 1.84861 1.85445 1.86326 1.87256 1.88137 Alpha virt. eigenvalues -- 1.88263 1.88717 1.90006 1.90422 1.91269 Alpha virt. eigenvalues -- 1.91606 1.92511 1.93394 1.94320 1.95118 Alpha virt. eigenvalues -- 1.95408 1.96603 1.97034 1.98096 1.99046 Alpha virt. eigenvalues -- 1.99937 2.00367 2.01061 2.01757 2.01814 Alpha virt. eigenvalues -- 2.02523 2.02645 2.03259 2.03889 2.04552 Alpha virt. eigenvalues -- 2.04775 2.05247 2.05649 2.06530 2.07051 Alpha virt. eigenvalues -- 2.08698 2.09332 2.10158 2.11519 2.13309 Alpha virt. eigenvalues -- 2.13635 2.14606 2.14986 2.15614 2.16299 Alpha virt. eigenvalues -- 2.17650 2.18323 2.18410 2.19463 2.19633 Alpha virt. eigenvalues -- 2.20258 2.21903 2.22902 2.23745 2.24490 Alpha virt. eigenvalues -- 2.25146 2.26389 2.29277 2.30861 2.30931 Alpha virt. eigenvalues -- 2.31399 2.32397 2.33385 2.34982 2.35098 Alpha virt. eigenvalues -- 2.35930 2.36368 2.37004 2.37748 2.38440 Alpha virt. eigenvalues -- 2.39065 2.40544 2.40734 2.41326 2.41889 Alpha virt. eigenvalues -- 2.43474 2.43573 2.44349 2.44989 2.45588 Alpha virt. eigenvalues -- 2.47672 2.48027 2.48668 2.48935 2.49734 Alpha virt. eigenvalues -- 2.50007 2.51813 2.52832 2.53041 2.54185 Alpha virt. eigenvalues -- 2.55819 2.57013 2.57400 2.57914 2.58481 Alpha virt. eigenvalues -- 2.59172 2.59867 2.60577 2.61301 2.62360 Alpha virt. eigenvalues -- 2.64140 2.65300 2.65942 2.66136 2.67157 Alpha virt. eigenvalues -- 2.67425 2.68201 2.69960 2.70927 2.71491 Alpha virt. eigenvalues -- 2.72063 2.72932 2.73655 2.74117 2.74257 Alpha virt. eigenvalues -- 2.75032 2.77379 2.77683 2.78850 2.78928 Alpha virt. eigenvalues -- 2.80448 2.81663 2.83232 2.83942 2.84124 Alpha virt. eigenvalues -- 2.85989 2.86126 2.88384 2.89872 2.90674 Alpha virt. eigenvalues -- 2.91794 2.91915 2.93393 2.94625 2.96695 Alpha virt. eigenvalues -- 2.98042 2.99668 3.00309 3.01648 3.03112 Alpha virt. eigenvalues -- 3.04701 3.05706 3.10785 3.12475 3.13956 Alpha virt. eigenvalues -- 3.14692 3.15440 3.16931 3.17761 3.21711 Alpha virt. eigenvalues -- 3.23068 3.25827 3.26559 3.27745 3.30106 Alpha virt. eigenvalues -- 3.31940 3.33773 3.34841 3.38176 3.41945 Alpha virt. eigenvalues -- 3.44680 3.45361 3.47144 3.48203 3.54536 Alpha virt. eigenvalues -- 3.55679 3.56806 3.57447 3.57978 3.60133 Alpha virt. eigenvalues -- 3.61297 3.65898 3.67285 3.86176 3.88077 Alpha virt. eigenvalues -- 3.92582 4.03843 4.12349 4.14335 4.14863 Alpha virt. eigenvalues -- 4.18471 4.20067 4.21607 4.23829 4.24351 Alpha virt. eigenvalues -- 4.27201 4.31091 4.34210 4.35235 4.39283 Alpha virt. eigenvalues -- 4.42623 4.47002 4.49199 4.51096 4.52626 Alpha virt. eigenvalues -- 4.54469 4.56116 4.61561 4.72282 4.73013 Alpha virt. eigenvalues -- 4.77133 4.84109 4.95199 4.99631 5.40584 Alpha virt. eigenvalues -- 5.84578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.295512 -0.000069 0.000000 -0.000345 -0.000012 -0.000003 2 F -0.000069 9.104762 0.000000 0.000018 -0.000051 -0.000001 3 F 0.000000 0.000000 9.093937 0.000000 0.000000 0.000000 4 O -0.000345 0.000018 0.000000 8.229761 -0.002402 0.002807 5 N -0.000012 -0.000051 0.000000 -0.002402 6.709435 0.294349 6 N -0.000003 -0.000001 0.000000 0.002807 0.294349 6.768483 7 N 0.000000 0.000000 0.000000 -0.000073 -0.077742 -0.068707 8 N -0.082403 0.000000 0.000000 -0.015273 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 0.000349 -0.121100 0.484523 11 C 0.000000 0.000033 -0.000001 0.000900 0.386561 -0.105217 12 C 0.001339 -0.006280 0.000000 -0.057695 0.243923 -0.050753 13 C 0.001254 0.002483 -0.000031 0.233100 -0.053396 -0.002337 14 C -0.054131 -0.007746 0.000000 -0.048096 0.003854 -0.000003 15 C 0.000410 -0.000111 0.000000 -0.005195 -0.000090 0.000000 16 C 0.322216 0.000282 0.000000 -0.009231 0.000050 -0.000041 17 C 0.312190 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078516 0.000000 0.000000 0.000452 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003341 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000197 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 -0.000190 -0.061197 0.003470 -0.052356 -0.004073 0.000059 27 C 0.000003 0.002720 -0.037097 -0.007133 0.000642 0.000027 28 C 0.000000 -0.000073 0.285558 0.000825 -0.000017 0.000001 29 C 0.000000 0.002873 -0.042355 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042530 0.003212 -0.000059 0.000004 0.000001 31 C -0.000025 0.280701 0.000108 0.002829 -0.001070 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.004983 -0.045937 33 H 0.000000 -0.000118 -0.000001 0.000033 -0.042424 0.002836 34 H 0.000822 0.000001 0.000000 0.290476 -0.000705 0.002774 35 H -0.002049 0.016183 0.000000 0.003282 0.000002 -0.000002 36 H -0.026762 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000035 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 0.000095 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000829 0.015282 -0.000049 0.000010 42 H 0.000000 -0.000016 -0.000997 0.000000 0.000000 0.000000 43 H 0.000000 -0.000082 -0.000016 0.000000 0.000000 0.000000 44 H 0.000123 0.013756 0.000000 0.003138 -0.032514 0.002678 45 H -0.000946 0.000121 0.000000 -0.002185 -0.033563 0.005251 46 H 0.000128 -0.000005 0.000000 0.011540 -0.000002 0.000000 47 H 0.002385 -0.000002 0.000000 0.000171 0.000001 0.000000 48 H -0.000213 0.000059 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082403 0.000000 0.000000 0.000000 0.001339 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006280 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000073 -0.015273 0.000000 0.000349 0.000900 -0.057695 5 N -0.077742 0.000005 0.000000 -0.121100 0.386561 0.243923 6 N -0.068707 -0.000042 0.000000 0.484523 -0.105217 -0.050753 7 N 6.739593 0.000000 0.000000 0.461229 0.518364 0.005621 8 N 0.000000 6.924433 0.000000 0.000000 -0.000003 -0.005879 9 N 0.000000 0.000000 6.687164 0.000000 0.000000 0.000000 10 C 0.461229 0.000000 0.000000 4.699058 -0.124133 0.008058 11 C 0.518364 -0.000003 0.000000 -0.124133 4.691616 -0.036107 12 C 0.005621 -0.005879 0.000000 0.008058 -0.036107 5.044671 13 C 0.000068 -0.002341 0.000000 0.000255 -0.004525 0.340975 14 C 0.000000 -0.060403 0.000000 0.000005 0.000139 -0.068334 15 C 0.000000 -0.004165 0.000000 0.000000 -0.000001 0.004816 16 C 0.000000 0.424863 0.000000 0.000001 -0.000009 -0.007219 17 C 0.000000 -0.103148 0.000000 0.000000 0.000000 -0.000083 18 C 0.000000 0.432956 0.000000 0.000000 0.000000 -0.000012 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.525078 -0.019288 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019288 0.517849 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.543362 -0.025736 -0.024730 47 H 0.000000 -0.000001 -0.000002 -0.025736 0.552247 -0.025370 48 H -0.000001 -0.000005 -0.000002 -0.024730 -0.025370 0.548233 Mulliken charges: 1 1 S 0.305667 2 F -0.305697 3 F -0.304959 4 O -0.594981 5 N -0.274616 6 N -0.290738 7 N -0.511082 8 N -0.514431 9 N -0.506602 10 C 0.181035 11 C 0.267024 12 C -0.104829 13 C 0.266699 14 C -0.154147 15 C -0.355808 16 C 0.071349 17 C -0.386302 18 C 0.260080 19 C 0.265910 20 C 0.073816 21 C -0.156759 22 C -0.119420 23 C 0.048332 24 C -0.116516 25 C -0.145914 26 C -0.038283 27 C -0.189288 28 C 0.363525 29 C -0.188475 30 C -0.180772 31 C 0.323684 32 H 0.161438 33 H 0.180643 34 H 0.349426 35 H 0.155651 36 H 0.202287 37 H 0.155096 38 H 0.173317 39 H 0.173380 40 H 0.163637 41 H 0.178438 42 H 0.170857 43 H 0.172966 44 H 0.172066 45 H 0.172523 46 H 0.147312 47 H 0.140975 48 H 0.142487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.305667 2 F -0.305697 3 F -0.304959 4 O -0.245555 5 N -0.274616 6 N -0.290738 7 N -0.511082 8 N -0.514431 9 N -0.506602 10 C 0.342472 11 C 0.447668 12 C 0.239760 13 C 0.266699 14 C 0.001504 15 C 0.074966 16 C 0.071349 17 C -0.184015 18 C 0.260080 19 C 0.265910 20 C 0.073816 21 C -0.001663 22 C 0.053897 23 C 0.048332 24 C 0.056864 25 C 0.017722 26 C -0.038283 27 C -0.010850 28 C 0.363525 29 C -0.017618 30 C -0.007807 31 C 0.323684 Electronic spatial extent (au): = 99839.2340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4294 Y= 0.7091 Z= -2.9566 Tot= 10.8635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.5750 YY= -190.3507 ZZ= -227.0144 XY= -85.6412 XZ= -79.4848 YZ= -6.8198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7384 YY= 14.9627 ZZ= -21.7010 XY= -85.6412 XZ= -79.4848 YZ= -6.8198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.6798 YYY= -4967.3455 ZZZ= -3808.5931 XYY= -894.1834 XXY= -1659.9070 XXZ= -1192.5964 XZZ= -902.2180 YZZ= -1536.4313 YYZ= -1182.8124 XYZ= -494.6715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4083.4530 YYYY= -91008.0166 ZZZZ= -57488.5921 XXXY= -2111.5575 XXXZ= -2703.1438 YYYX= -10537.6341 YYYZ= -26625.8531 ZZZX= -11432.4635 ZZZY= -23534.2579 XXYY= -15933.2051 XXZZ= -10670.1265 YYZZ= -21355.3430 XXYZ= -8344.2638 YYXZ= -4405.3211 ZZXY= -4874.0045 N-N= 3.126861150996D+03 E-N=-1.045433255335D+04 KE= 1.781681714045D+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 0.000814563 -0.000467278 0.000437704 2 9 0.001144342 -0.000344827 -0.000530712 3 9 0.002597050 -0.000708781 -0.001368077 4 8 0.002849658 0.000146113 0.000662296 5 7 0.001142346 0.001697145 -0.001891112 6 7 0.000630562 0.001211028 -0.001142273 7 7 0.002371975 0.000075779 0.001040537 8 7 0.001755853 0.000143228 -0.000545379 9 7 0.000898833 -0.000454406 0.000749405 10 6 0.002426129 0.000111230 0.001491711 11 6 -0.004655835 -0.002319214 -0.000066572 12 6 -0.002458282 -0.000828467 -0.000111959 13 6 -0.001892110 0.000535632 -0.000769768 14 6 -0.000046301 0.000391054 0.000091260 15 6 0.000167585 0.000176195 -0.000137088 16 6 -0.001487261 0.000395296 0.000234006 17 6 -0.000112544 -0.000071626 -0.000026245 18 6 -0.000483681 0.000277935 -0.000121646 19 6 -0.001316647 0.000716668 -0.001229523 20 6 -0.000246981 -0.000013817 -0.000184346 21 6 -0.000722194 0.000532286 0.000756440 22 6 -0.000089751 -0.000055380 0.001367041 23 6 -0.000348472 0.000187849 -0.000263955 24 6 0.001462795 -0.000575566 -0.000621747 25 6 0.000398668 -0.000065175 -0.000333396 26 6 -0.000167704 0.000195651 0.000440933 27 6 0.000543136 0.000172845 -0.000334231 28 6 -0.003129204 0.000778308 0.001826787 29 6 0.000418529 -0.000072852 -0.000337624 30 6 -0.000173072 0.000044164 -0.000014137 31 6 -0.000817557 0.000259821 0.000331490 32 1 0.000324009 0.000022704 0.000200289 33 1 -0.000215871 -0.000012626 0.000350024 34 1 -0.001376172 -0.001319978 0.000546930 35 1 0.000312585 -0.000323745 0.000144723 36 1 -0.000320763 0.000183123 0.000030740 37 1 0.000211224 -0.000333757 0.000160880 38 1 -0.000468814 0.000196643 -0.000135478 39 1 -0.000142564 0.000032002 -0.000403446 40 1 0.000318708 -0.000263332 0.000088807 41 1 -0.000024073 -0.000196414 -0.000393910 42 1 -0.000330198 0.000132229 -0.000038222 43 1 0.000217911 -0.000008824 -0.000182293 44 1 0.000490135 -0.000244193 0.000491251 45 1 -0.000431945 0.000155069 -0.000289488 46 1 -0.000028929 -0.000360466 0.000060065 47 1 0.000187715 0.000306746 0.000030652 48 1 -0.000197389 -0.000036017 -0.000061348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655835 RMS 0.000933754 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 0.003980508 RMS 0.000595551 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=-5.67597773D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04848367 RMS(Int)= 0.00052002 Iteration 2 RMS(Cart)= 0.00089674 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00043 0.00000 -0.00139 -0.00139 3.28059 R2 3.24919 -0.00062 0.00000 -0.00196 -0.00196 3.24723 R3 2.56398 -0.00130 0.00000 -0.00242 -0.00242 2.56157 R4 2.53176 0.00301 0.00000 0.00525 0.00525 2.53701 R5 2.64582 0.00206 0.00000 0.00452 0.00452 2.65034 R6 1.83465 0.00116 0.00000 0.00219 0.00219 1.83683 R7 2.55406 0.00151 0.00000 0.00248 0.00248 2.55653 R8 2.54686 -0.00251 0.00000 -0.00471 -0.00471 2.54215 R9 2.72712 0.00214 0.00000 0.00546 0.00546 2.73258 R10 2.49337 0.00027 0.00000 0.00048 0.00048 2.49385 R11 2.56884 0.00015 0.00000 0.00058 0.00058 2.56943 R12 2.48905 0.00398 0.00000 0.00647 0.00647 2.49552 R13 2.45895 0.00066 0.00000 0.00103 0.00103 2.45998 R14 2.60627 0.00044 0.00000 0.00097 0.00097 2.60724 R15 2.19046 0.00125 0.00000 0.00098 0.00098 2.19143 R16 2.04147 0.00038 0.00000 0.00106 0.00106 2.04253 R17 2.04243 -0.00014 0.00000 -0.00039 -0.00039 2.04204 R18 2.93646 -0.00006 0.00000 -0.00023 -0.00023 2.93624 R19 2.06243 -0.00064 0.00000 -0.00184 -0.00184 2.06059 R20 2.06140 -0.00027 0.00000 -0.00078 -0.00078 2.06061 R21 2.95663 -0.00071 0.00000 -0.00269 -0.00269 2.95394 R22 2.88398 0.00067 0.00000 0.00224 0.00224 2.88621 R23 2.90128 0.00000 0.00000 -0.00002 -0.00002 2.90127 R24 2.84594 -0.00015 0.00000 -0.00048 -0.00048 2.84546 R25 2.06534 -0.00046 0.00000 -0.00134 -0.00134 2.06399 R26 2.06286 0.00018 0.00000 0.00053 0.00053 2.06339 R27 2.06510 -0.00032 0.00000 -0.00093 -0.00093 2.06418 R28 2.06424 0.00005 0.00000 0.00013 0.00013 2.06438 R29 2.58114 0.00016 0.00000 0.00030 0.00030 2.58144 R30 2.04012 0.00015 0.00000 0.00042 0.00042 2.04054 R31 2.78666 -0.00002 0.00000 -0.00006 -0.00006 2.78660 R32 2.71440 -0.00068 0.00000 -0.00170 -0.00170 2.71269 R33 2.64389 0.00095 0.00000 0.00208 0.00208 2.64597 R34 2.64309 0.00108 0.00000 0.00236 0.00236 2.64545 R35 2.61818 -0.00012 0.00000 -0.00024 -0.00024 2.61793 R36 2.05020 -0.00025 0.00000 -0.00070 -0.00070 2.04950 R37 2.64339 0.00089 0.00000 0.00195 0.00195 2.64534 R38 2.04863 -0.00006 0.00000 -0.00017 -0.00017 2.04846 R39 2.64239 0.00072 0.00000 0.00157 0.00157 2.64397 R40 2.61935 -0.00023 0.00000 -0.00048 -0.00048 2.61886 R41 2.04866 0.00001 0.00000 0.00004 0.00004 2.04870 R42 2.04781 -0.00004 0.00000 -0.00011 -0.00011 2.04769 R43 2.63299 0.00057 0.00000 0.00123 0.00123 2.63423 R44 2.63539 0.00011 0.00000 0.00028 0.00028 2.63567 R45 2.61883 -0.00013 0.00000 -0.00028 -0.00028 2.61855 R46 2.04404 -0.00006 0.00000 -0.00018 -0.00018 2.04386 R47 2.61830 -0.00011 0.00000 -0.00025 -0.00025 2.61805 R48 2.62728 -0.00018 0.00000 -0.00040 -0.00040 2.62688 R49 2.04695 0.00004 0.00000 0.00012 0.00012 2.04707 R50 2.61533 0.00026 0.00000 0.00055 0.00055 2.61588 R51 2.04763 -0.00010 0.00000 -0.00027 -0.00027 2.04735 A1 1.56145 0.00028 0.00000 0.00072 0.00073 1.56218 A2 1.87134 -0.00125 0.00000 -0.00777 -0.00777 1.86357 A3 1.91273 -0.00044 0.00000 -0.00246 -0.00246 1.91027 A4 2.10222 0.00147 0.00000 0.00629 0.00629 2.10850 A5 2.26537 -0.00102 0.00000 -0.00369 -0.00369 2.26168 A6 1.78472 0.00198 0.00000 0.00740 0.00740 1.79212 A7 1.78436 0.00082 0.00000 0.00483 0.00483 1.78920 A8 1.95936 -0.00079 0.00000 -0.00274 -0.00273 1.95662 A9 2.01332 -0.00205 0.00000 -0.00848 -0.00847 2.00485 A10 2.12115 0.00102 0.00000 0.00418 0.00418 2.12533 A11 2.14869 0.00104 0.00000 0.00430 0.00430 2.15299 A12 1.92959 -0.00030 0.00000 -0.00128 -0.00128 1.92831 A13 2.14378 -0.00012 0.00000 -0.00107 -0.00107 2.14271 A14 2.20981 0.00043 0.00000 0.00234 0.00234 2.21215 A15 1.95475 -0.00076 0.00000 -0.00301 -0.00301 1.95174 A16 1.91005 -0.00014 0.00000 -0.00319 -0.00319 1.90686 A17 1.85274 0.00066 0.00000 0.00605 0.00606 1.85879 A18 1.92627 0.00058 0.00000 0.00260 0.00259 1.92887 A19 1.91850 -0.00001 0.00000 0.00053 0.00053 1.91903 A20 1.89951 -0.00033 0.00000 -0.00295 -0.00295 1.89656 A21 1.91925 -0.00001 0.00000 -0.00324 -0.00328 1.91597 A22 1.92851 -0.00055 0.00000 -0.00638 -0.00642 1.92209 A23 1.86480 0.00041 0.00000 0.00628 0.00630 1.87109 A24 1.91815 -0.00018 0.00000 -0.00356 -0.00359 1.91456 A25 1.90535 -0.00015 0.00000 0.00164 0.00165 1.90699 A26 1.92703 0.00049 0.00000 0.00560 0.00561 1.93264 A27 1.94076 0.00042 0.00000 0.00097 0.00096 1.94172 A28 1.92785 -0.00116 0.00000 -0.00899 -0.00899 1.91886 A29 1.88491 0.00036 0.00000 0.00434 0.00434 1.88925 A30 1.91599 0.00049 0.00000 0.00100 0.00098 1.91698 A31 1.90447 -0.00036 0.00000 0.00036 0.00035 1.90482 A32 1.88872 0.00025 0.00000 0.00253 0.00254 1.89125 A33 1.91817 0.00036 0.00000 0.00294 0.00294 1.92111 A34 1.92969 -0.00037 0.00000 -0.00333 -0.00333 1.92636 A35 1.92758 0.00010 0.00000 0.00095 0.00095 1.92852 A36 1.90096 -0.00008 0.00000 -0.00115 -0.00115 1.89981 A37 1.89416 -0.00001 0.00000 0.00192 0.00191 1.89607 A38 1.89258 0.00000 0.00000 -0.00132 -0.00132 1.89126 A39 1.98432 0.00026 0.00000 0.00119 0.00118 1.98550 A40 2.13796 0.00091 0.00000 0.00360 0.00358 2.14154 A41 2.16085 -0.00117 0.00000 -0.00468 -0.00470 2.15615 A42 1.92640 -0.00017 0.00000 -0.00095 -0.00095 1.92545 A43 2.11384 -0.00024 0.00000 -0.00151 -0.00151 2.11232 A44 2.24262 0.00041 0.00000 0.00256 0.00256 2.24518 A45 1.99315 0.00041 0.00000 0.00178 0.00178 1.99493 A46 2.08162 -0.00020 0.00000 -0.00084 -0.00084 2.08078 A47 2.20833 -0.00021 0.00000 -0.00091 -0.00091 2.20743 A48 2.11509 -0.00028 0.00000 -0.00118 -0.00118 2.11391 A49 2.09031 -0.00015 0.00000 -0.00065 -0.00065 2.08966 A50 2.07778 0.00043 0.00000 0.00183 0.00183 2.07961 A51 2.10724 -0.00028 0.00000 -0.00109 -0.00109 2.10615 A52 2.09721 0.00044 0.00000 0.00246 0.00246 2.09966 A53 2.07852 -0.00016 0.00000 -0.00130 -0.00130 2.07722 A54 2.09037 -0.00049 0.00000 -0.00206 -0.00206 2.08831 A55 2.10238 -0.00029 0.00000 -0.00229 -0.00229 2.10010 A56 2.09038 0.00078 0.00000 0.00436 0.00436 2.09474 A57 2.09327 -0.00039 0.00000 -0.00161 -0.00161 2.09166 A58 2.09652 -0.00067 0.00000 -0.00275 -0.00275 2.09377 A59 2.09339 0.00106 0.00000 0.00436 0.00436 2.09775 A60 2.09188 -0.00075 0.00000 -0.00327 -0.00327 2.08861 A61 2.09026 0.00081 0.00000 0.00433 0.00433 2.09459 A62 2.10104 -0.00006 0.00000 -0.00107 -0.00107 2.09998 A63 2.10563 0.00003 0.00000 0.00024 0.00024 2.10587 A64 2.08163 0.00041 0.00000 0.00250 0.00250 2.08413 A65 2.09592 -0.00044 0.00000 -0.00275 -0.00275 2.09317 A66 2.09692 0.00063 0.00000 0.00251 0.00251 2.09943 A67 2.14021 -0.00008 0.00000 -0.00033 -0.00033 2.13988 A68 2.04539 -0.00056 0.00000 -0.00206 -0.00206 2.04333 A69 2.09382 0.00003 0.00000 0.00020 0.00020 2.09402 A70 2.08578 0.00030 0.00000 0.00190 0.00189 2.08767 A71 2.10350 -0.00033 0.00000 -0.00202 -0.00203 2.10147 A72 2.07273 -0.00052 0.00000 -0.00203 -0.00203 2.07070 A73 2.07572 0.00009 0.00000 0.00039 0.00039 2.07611 A74 2.13474 0.00043 0.00000 0.00164 0.00164 2.13638 A75 2.06482 -0.00030 0.00000 -0.00148 -0.00148 2.06334 A76 2.09709 0.00051 0.00000 0.00298 0.00298 2.10007 A77 2.12127 -0.00021 0.00000 -0.00149 -0.00149 2.11977 A78 2.08097 0.00006 0.00000 0.00024 0.00024 2.08120 A79 2.12118 -0.00030 0.00000 -0.00181 -0.00181 2.11937 A80 2.08104 0.00024 0.00000 0.00157 0.00157 2.08261 A81 2.08582 -0.00037 0.00000 -0.00152 -0.00152 2.08430 A82 2.05068 0.00002 0.00000 0.00004 0.00004 2.05072 A83 2.14663 0.00034 0.00000 0.00147 0.00147 2.14810 A84 3.13964 0.00008 0.00000 0.00506 0.00506 3.14470 A85 3.14479 -0.00012 0.00000 -0.00701 -0.00701 3.13778 D1 -0.00131 -0.00002 0.00000 -0.00233 -0.00233 -0.00364 D2 3.12954 0.00010 0.00000 0.00743 0.00745 3.13699 D3 0.00867 0.00002 0.00000 0.00145 0.00145 0.01012 D4 -3.10762 -0.00008 0.00000 -0.00268 -0.00267 -3.11029 D5 1.16519 0.00063 0.00000 0.04380 0.04381 1.20900 D6 -0.95532 0.00123 0.00000 0.05459 0.05457 -0.90075 D7 -3.05225 0.00069 0.00000 0.04762 0.04763 -3.00462 D8 0.00816 -0.00002 0.00000 -0.00136 -0.00136 0.00680 D9 3.07611 -0.00005 0.00000 0.00018 0.00018 3.07629 D10 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-0.00138 -0.00138 0.01217 D29 -3.14096 0.00003 0.00000 0.00105 0.00106 -3.13990 D30 0.90420 0.00077 0.00000 0.06103 0.06103 0.96523 D31 3.03089 -0.00004 0.00000 0.04863 0.04863 3.07952 D32 -1.13638 0.00036 0.00000 0.05434 0.05434 -1.08204 D33 3.03694 0.00047 0.00000 0.05670 0.05670 3.09364 D34 -1.11955 -0.00034 0.00000 0.04430 0.04430 -1.07526 D35 0.99636 0.00006 0.00000 0.05001 0.05001 1.04637 D36 -1.15090 0.00042 0.00000 0.05503 0.05502 -1.09588 D37 0.97579 -0.00038 0.00000 0.04262 0.04262 1.01841 D38 3.09170 0.00001 0.00000 0.04834 0.04834 3.14004 D39 -1.02002 -0.00039 0.00000 -0.01609 -0.01608 -1.03610 D40 1.11179 -0.00028 0.00000 -0.02038 -0.02037 1.09142 D41 -3.10905 -0.00042 0.00000 -0.01985 -0.01984 -3.12889 D42 -3.14118 0.00011 0.00000 -0.00550 -0.00551 3.13649 D43 -1.00937 0.00021 0.00000 -0.00980 -0.00980 -1.01917 D44 1.05297 0.00008 0.00000 -0.00926 -0.00927 1.04370 D45 1.03914 0.00009 0.00000 -0.00882 -0.00882 1.03032 D46 -3.11223 0.00020 0.00000 -0.01311 -0.01311 -3.12534 D47 -1.04989 0.00006 0.00000 -0.01257 -0.01258 -1.06247 D48 -0.04286 0.00003 0.00000 0.02216 0.02218 -0.02068 D49 3.13875 -0.00001 0.00000 0.01856 0.01857 -3.12587 D50 2.03195 0.00017 0.00000 0.02274 0.02274 2.05469 D51 -1.06963 0.00013 0.00000 0.01913 0.01913 -1.05050 D52 -2.14073 0.00016 0.00000 0.02289 0.02289 -2.11784 D53 1.04087 0.00012 0.00000 0.01929 0.01928 1.06015 D54 0.99882 -0.00030 0.00000 0.00250 0.00250 1.00132 D55 3.09793 -0.00039 0.00000 0.00084 0.00083 3.09876 D56 -1.09051 -0.00057 0.00000 -0.00235 -0.00235 -1.09286 D57 -1.13986 0.00055 0.00000 0.01255 0.01256 -1.12730 D58 0.95925 0.00046 0.00000 0.01089 0.01089 0.97014 D59 3.05400 0.00028 0.00000 0.00771 0.00771 3.06170 D60 3.07618 0.00017 0.00000 0.00867 0.00868 3.08486 D61 -1.10790 0.00008 0.00000 0.00701 0.00701 -1.10089 D62 0.98685 -0.00010 0.00000 0.00383 0.00383 0.99067 D63 2.36171 0.00007 0.00000 0.02199 0.02199 2.38370 D64 -0.79173 0.00021 0.00000 0.03279 0.03278 -0.75895 D65 -1.77517 0.00015 0.00000 0.01786 0.01786 -1.75731 D66 1.35458 0.00029 0.00000 0.02865 0.02865 1.38323 D67 0.30169 0.00014 0.00000 0.02037 0.02037 0.32207 D68 -2.85174 0.00028 0.00000 0.03116 0.03116 -2.82058 D69 -0.01425 -0.00002 0.00000 -0.00040 -0.00040 -0.01466 D70 3.14137 -0.00006 0.00000 -0.00305 -0.00305 3.13832 D71 3.09966 0.00007 0.00000 0.00403 0.00404 3.10369 D72 -0.02790 0.00003 0.00000 0.00138 0.00139 -0.02652 D73 2.82320 0.00000 0.00000 0.00142 0.00142 2.82463 D74 -0.31869 0.00003 0.00000 0.00298 0.00298 -0.31571 D75 -0.33306 0.00005 0.00000 0.00421 0.00421 -0.32885 D76 2.80823 0.00008 0.00000 0.00577 0.00577 2.81400 D77 3.12740 0.00005 0.00000 0.00238 0.00238 3.12978 D78 -0.03672 0.00012 0.00000 0.00560 0.00560 -0.03112 D79 -0.01389 0.00002 0.00000 0.00083 0.00083 -0.01306 D80 3.10517 0.00009 0.00000 0.00405 0.00405 3.10922 D81 -3.13093 -0.00006 0.00000 -0.00271 -0.00271 -3.13364 D82 0.00600 -0.00008 0.00000 -0.00368 -0.00368 0.00232 D83 0.01037 -0.00003 0.00000 -0.00118 -0.00118 0.00919 D84 -3.13589 -0.00005 0.00000 -0.00215 -0.00215 -3.13803 D85 0.00731 0.00001 0.00000 0.00041 0.00041 0.00772 D86 3.13822 0.00003 0.00000 0.00127 0.00126 3.13948 D87 -3.11199 -0.00007 0.00000 -0.00282 -0.00282 -3.11481 D88 0.01891 -0.00005 0.00000 -0.00196 -0.00196 0.01695 D89 3.14113 -0.00003 0.00000 -0.00131 -0.00130 3.13982 D90 0.00293 -0.00003 0.00000 -0.00133 -0.00133 0.00160 D91 0.01015 -0.00004 0.00000 -0.00212 -0.00212 0.00803 D92 -3.12806 -0.00005 0.00000 -0.00214 -0.00214 -3.13019 D93 3.13860 0.00002 0.00000 0.00096 0.00096 3.13955 D94 -0.00124 0.00005 0.00000 0.00226 0.00226 0.00102 D95 -0.00639 0.00002 0.00000 0.00098 0.00098 -0.00541 D96 3.13696 0.00005 0.00000 0.00228 0.00228 3.13924 D97 -0.00033 0.00001 0.00000 0.00028 0.00028 -0.00005 D98 -3.13722 0.00003 0.00000 0.00124 0.00124 -3.13599 D99 3.13949 -0.00002 0.00000 -0.00102 -0.00102 3.13847 D100 0.00260 0.00000 0.00000 -0.00006 -0.00006 0.00254 D101 -3.10381 -0.00005 0.00000 -0.00305 -0.00305 -3.10686 D102 0.02415 0.00009 0.00000 0.00323 0.00324 0.02738 D103 -0.00010 0.00000 0.00000 0.00039 0.00039 0.00030 D104 3.12786 0.00014 0.00000 0.00668 0.00668 3.13454 D105 -0.02941 0.00009 0.00000 0.00428 0.00428 -0.02513 D106 3.10098 0.00007 0.00000 0.00315 0.00314 3.10413 D107 -3.13211 0.00002 0.00000 0.00068 0.00068 -3.13142 D108 -0.00172 0.00000 0.00000 -0.00046 -0.00045 -0.00217 D109 3.14152 -0.00002 0.00000 -0.00115 -0.00115 3.14037 D110 0.00192 0.00000 0.00000 -0.00017 -0.00017 0.00175 D111 0.01371 -0.00017 0.00000 -0.00752 -0.00752 0.00619 D112 -3.12590 -0.00015 0.00000 -0.00654 -0.00654 -3.13244 D113 -3.14151 0.00003 0.00000 0.00096 0.00096 -3.14055 D114 -0.00195 0.00004 0.00000 0.00170 0.00171 -0.00025 D115 -0.00191 0.00000 0.00000 -0.00003 -0.00003 -0.00194 D116 3.13765 0.00001 0.00000 0.00072 0.00072 3.13837 D117 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D118 3.14141 -0.00001 0.00000 -0.00048 -0.00048 3.14093 D119 -3.13942 -0.00002 0.00000 -0.00078 -0.00078 -3.14020 D120 0.00188 -0.00003 0.00000 -0.00124 -0.00124 0.00064 D121 3.13233 -0.00002 0.00000 -0.00085 -0.00086 3.13147 D122 0.00172 0.00000 0.00000 0.00027 0.00027 0.00199 D123 -0.00898 -0.00001 0.00000 -0.00040 -0.00040 -0.00939 D124 -3.13959 0.00001 0.00000 0.00072 0.00072 -3.13886 Item Value Threshold Converged? Maximum Force 0.003981 0.000002 NO RMS Force 0.000596 0.000001 NO Maximum Displacement 0.194954 0.000006 NO RMS Displacement 0.048528 0.000004 NO Predicted change in Energy=-2.957737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008405 7.886404 6.657949 2 9 0 -1.990283 10.854079 2.858708 3 9 0 2.399178 9.472414 -0.003338 4 8 0 1.047457 8.358559 4.458216 5 7 0 1.109317 11.133331 5.096840 6 7 0 2.134403 10.871927 5.940104 7 7 0 2.715759 12.482783 4.468124 8 7 0 -0.515463 7.356312 6.474474 9 7 0 3.814918 4.352971 11.982267 10 6 0 3.069967 11.705481 5.525986 11 6 0 1.478288 12.090244 4.226281 12 6 0 -0.113435 10.363728 5.156507 13 6 0 -0.079261 9.148927 4.188337 14 6 0 -1.382812 8.303115 4.358094 15 6 0 -1.389596 7.094952 3.410784 16 6 0 -1.509461 7.835262 5.783705 17 6 0 -2.216578 7.211742 8.025649 18 6 0 -0.894128 7.004002 7.753550 19 6 0 3.016027 4.802131 11.271753 20 6 0 0.112931 6.444598 8.674070 21 6 0 -0.103829 6.422899 10.057207 22 6 0 0.842547 5.882462 10.912481 23 6 0 2.031615 5.361144 10.389094 24 6 0 2.264284 5.387323 9.009698 25 6 0 1.308683 5.926235 8.162963 26 6 0 0.055433 9.652421 2.752702 27 6 0 1.174537 9.317202 1.992179 28 6 0 1.310011 9.811253 0.704677 29 6 0 0.365488 10.642892 0.125353 30 6 0 -0.755691 10.985023 0.872507 31 6 0 -0.889337 10.488235 2.157626 32 1 0 4.037179 11.759141 6.005441 33 1 0 0.821199 12.462830 3.453550 34 1 0 0.896334 7.940477 5.322607 35 1 0 -2.237843 8.942829 4.128684 36 1 0 -2.761423 6.990709 8.931339 37 1 0 -1.010189 6.846640 10.475771 38 1 0 0.669791 5.870347 11.982556 39 1 0 3.187150 4.984754 8.607717 40 1 0 1.482228 5.943936 7.093504 41 1 0 1.936264 8.676750 2.415706 42 1 0 0.506972 11.012216 -0.883129 43 1 0 -1.526208 11.632249 0.471026 44 1 0 -0.958543 11.012898 4.925454 45 1 0 -0.211079 10.016723 6.185629 46 1 0 -0.508792 6.474561 3.588381 47 1 0 -2.285192 6.490645 3.571637 48 1 0 -1.379778 7.425253 2.369539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927261 0.000000 3 F 8.725258 5.419195 0.000000 4 O 4.638079 4.244280 4.793045 0.000000 5 N 5.471310 3.833372 5.516720 2.847986 0.000000 6 N 5.989752 5.148627 6.111729 3.113593 1.352859 7 N 7.660815 5.233520 5.399677 4.448882 2.190196 8 N 2.555273 5.242446 7.411819 2.740897 4.336319 9 N 9.348329 12.617610 13.109833 8.961859 10.035071 10 C 7.267276 5.783199 6.000831 4.053710 2.087024 11 C 6.611784 3.928021 5.058730 3.763626 1.345249 12 C 4.095401 3.007139 5.807897 2.419914 1.446019 13 C 4.033960 2.885734 4.880311 1.402501 2.485147 14 C 2.847022 3.020695 5.890059 2.432963 3.842730 15 C 3.713626 3.846642 5.627021 2.938205 5.039430 16 C 1.736016 4.230845 7.172697 2.927216 4.266971 17 C 1.718361 6.325750 9.533125 4.969476 5.917631 18 C 2.539516 6.323300 8.781128 4.057561 5.303136 19 C 8.191075 11.509498 12.219645 7.933961 9.047054 20 C 3.985760 7.595094 9.470585 4.723347 5.981101 21 C 4.704611 8.660973 10.806440 6.034976 6.947311 22 C 6.078377 9.879533 11.595946 6.915966 7.839929 23 C 6.760191 10.151587 11.182141 6.717766 7.885222 24 C 6.291056 9.263987 9.896514 5.570000 7.047058 25 C 4.974392 7.956252 8.969561 4.439548 6.046049 26 C 5.268479 2.374906 3.622333 2.359442 2.966268 27 C 6.427565 3.623389 2.346471 2.648864 3.597429 28 C 7.602316 4.076675 1.342528 4.033399 4.591216 29 C 7.852145 3.614622 2.349995 4.945398 5.050692 30 C 6.938840 2.342298 3.606701 4.796558 4.620091 31 C 5.613634 1.355522 4.063987 3.685025 3.612444 32 H 8.066233 6.859400 6.634575 4.785008 3.128829 33 H 6.773309 3.293380 4.835565 4.231500 2.133303 34 H 4.127111 4.784604 5.742043 0.972010 3.207904 35 H 2.847276 2.308030 6.233461 3.353082 4.115714 36 H 2.455926 7.238586 10.612215 6.032198 6.844511 37 H 4.432803 8.662552 11.328292 6.536879 7.197286 38 H 6.778278 10.731178 12.634370 7.934073 8.677861 39 H 7.113794 9.711122 9.742189 5.760139 7.378932 40 H 4.912095 7.355361 7.978478 3.600580 5.572751 41 H 6.562852 4.511628 2.588270 2.250127 3.729223 42 H 8.887994 4.501404 2.593351 5.988655 6.011449 43 H 7.382836 2.553809 4.505393 5.765282 5.347248 44 H 4.120489 2.315416 6.159576 3.359742 2.078443 45 H 3.547729 3.864600 6.738918 2.705065 2.043458 46 H 4.202810 4.680536 5.508526 2.593834 5.157311 47 H 3.463597 4.431117 6.604144 3.921948 5.950081 48 H 4.610374 3.516937 4.909371 3.335431 5.232935 6 7 8 9 10 6 N 0.000000 7 N 2.258219 0.000000 8 N 4.434737 6.383333 0.000000 9 N 9.045919 11.124941 7.622863 0.000000 10 C 1.319691 1.359681 5.715786 9.813150 0.000000 11 C 2.202719 1.320572 5.607096 11.201810 2.090626 12 C 2.434146 3.601194 3.308053 9.907177 3.474315 13 C 3.307224 4.359474 2.937714 9.945409 4.271173 14 C 4.633828 5.854914 2.475438 10.037333 5.724274 15 C 5.751659 6.855701 3.196657 10.395949 6.754167 16 C 4.745897 6.417373 1.301764 8.882429 6.001348 17 C 6.056194 8.047844 2.306694 7.759274 7.374928 18 C 5.236547 7.337733 1.379690 6.861860 6.540641 19 C 8.126879 10.265083 6.481446 1.159656 8.981814 20 C 5.582308 7.805406 2.462584 5.387373 6.806715 21 C 6.461739 8.712641 3.725141 4.831877 7.649223 22 C 7.161578 9.412911 4.869531 3.509811 8.239131 23 C 7.083277 9.286747 5.078637 2.595146 8.060931 24 C 6.286507 8.436544 4.246325 3.508634 7.259786 25 C 5.484778 7.656371 2.867686 4.831506 6.592075 26 C 3.996103 4.246287 4.410173 11.287283 4.581875 27 C 4.350244 4.304250 5.176114 11.463728 4.667368 28 C 5.405029 4.824597 6.530670 12.776988 5.470884 29 C 6.082174 5.269595 7.203403 13.858141 6.132711 30 C 5.834893 5.217539 6.678869 13.722294 6.067091 31 C 4.857712 4.723700 5.346392 12.501802 5.338879 32 H 2.100470 2.152476 6.350704 9.519622 1.080859 33 H 3.230855 2.149213 6.081873 12.143771 3.150481 34 H 3.241530 4.967191 1.913430 8.107984 4.352160 35 H 5.110694 6.097922 3.314568 10.926183 6.144717 36 H 6.926793 8.948893 3.348760 7.714538 8.235934 37 H 6.831082 9.041052 4.063853 5.636450 8.047135 38 H 7.979481 10.216505 5.826824 3.492028 9.027564 39 H 6.548530 8.577813 4.887162 3.490104 7.394523 40 H 5.103015 7.153372 2.523643 5.645583 6.178465 41 H 4.156855 4.393850 4.922207 10.665059 4.486907 42 H 7.016033 5.973041 8.279211 14.859558 6.937314 43 H 6.624875 5.890202 7.439531 14.629565 6.832482 44 H 3.258175 3.983743 3.995798 10.813841 4.131490 45 H 2.508574 4.194955 2.693301 9.049185 3.748639 46 H 5.643927 6.875347 3.017790 9.677445 6.627545 47 H 6.658685 7.856139 3.508245 10.607529 7.726042 48 H 6.080951 6.837842 4.195508 11.350257 6.934244 11 12 13 14 15 11 C 0.000000 12 C 2.525818 0.000000 13 C 3.328475 1.553790 0.000000 14 C 4.748222 2.548511 1.563157 0.000000 15 C 5.817451 3.919316 2.557417 1.535285 0.000000 16 C 5.427438 2.955572 2.513242 1.505753 2.488610 17 C 7.203263 4.752915 4.800601 3.916276 4.689832 18 C 6.628712 4.317623 4.239747 3.668191 4.371885 19 C 10.252800 8.838616 8.868496 8.910968 9.298461 20 C 7.315759 5.271059 5.241386 4.931428 5.512053 21 C 8.283815 6.288647 6.471126 6.136033 6.802925 22 C 9.145818 7.357098 7.532174 7.332924 7.920105 23 C 9.141511 7.550302 7.566538 7.529042 7.962889 24 C 8.272123 6.727945 6.548847 6.590947 6.900339 25 C 7.315821 5.545497 5.301866 5.231705 5.588365 26 C 3.184169 2.512520 1.527317 2.542924 3.010287 27 C 3.573967 3.573102 2.534449 3.628493 3.677718 28 C 4.198073 4.706402 3.808495 4.782597 4.689263 29 C 4.488960 5.061602 4.351732 5.142685 5.144148 30 C 4.178514 4.376204 3.850135 4.442436 4.688000 31 C 3.528657 3.100132 2.563934 3.140116 3.651717 32 H 3.134161 4.460433 5.201939 6.635825 7.611623 33 H 1.080602 2.860041 3.511794 4.793652 5.805477 34 H 4.331416 2.630469 1.923202 2.501259 3.097654 35 H 4.870869 2.754720 2.169219 1.092218 2.156283 36 H 8.131296 5.713008 5.860714 4.953539 5.689403 37 H 8.529011 6.439616 6.760103 6.299694 7.079524 38 H 9.974998 8.209681 8.488817 8.262201 8.900337 39 H 8.520867 7.192918 6.894976 7.067911 7.239313 40 H 6.782189 5.082584 4.598936 4.610494 4.809848 41 H 3.890998 3.815646 2.725346 3.863773 3.814920 42 H 5.311466 6.105952 5.434638 6.195235 6.113888 43 H 4.831014 5.055571 4.698823 5.119862 5.408133 44 H 2.754572 1.090420 2.188805 2.800862 4.222598 45 H 3.315492 1.090430 2.181656 2.765736 4.198263 46 H 5.990934 4.212000 2.774288 2.167943 1.091898 47 H 6.778484 4.714776 3.508976 2.172061 1.092315 48 H 5.777384 4.243283 2.823193 2.173707 1.092422 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.224841 1.366041 0.000000 19 C 7.732956 6.612380 5.702219 0.000000 20 C 3.594484 2.536842 1.474604 4.227721 0.000000 21 C 4.715230 3.035327 2.503815 3.719612 1.400187 22 C 5.970739 4.411239 3.775280 2.453611 2.420501 23 C 6.314277 5.201704 4.266738 1.435496 2.792227 24 C 5.535395 4.937102 3.763924 2.454477 2.420495 25 C 4.152974 3.754843 2.486278 3.720646 1.399912 26 C 3.864963 6.238824 5.737967 10.240345 6.734688 27 C 4.876029 7.234319 6.543978 10.482721 7.350273 28 C 6.135999 8.531759 7.900980 11.817990 8.733761 29 C 6.589018 8.991915 8.545029 12.860096 9.527329 30 C 5.882944 8.218229 7.950877 12.672740 9.068316 31 C 4.535556 6.850596 6.591985 11.430265 7.734312 32 H 6.797883 7.991843 7.070008 8.785031 7.125003 33 H 5.681195 7.596453 7.157593 11.163686 7.998411 34 H 2.451842 4.186611 3.161047 7.052280 3.752822 35 H 2.120457 4.264206 4.324843 9.786315 5.694543 36 H 3.491172 1.079809 2.207750 6.606538 2.937063 37 H 4.821010 2.755317 2.729235 4.585196 2.160825 38 H 6.858264 5.078147 4.649248 2.674164 3.403812 39 H 6.177264 5.873546 4.632903 2.675766 3.403875 40 H 3.773976 4.019626 2.684487 4.595000 2.150308 41 H 4.891272 7.131887 6.269113 9.726671 6.890150 42 H 7.655437 10.061196 9.623985 13.878101 10.599927 43 H 6.530079 8.780081 8.651898 13.562378 9.843191 44 H 3.337285 5.063856 4.906477 9.728635 6.005791 45 H 2.570236 3.908404 3.464306 7.967110 4.365478 46 H 2.769890 4.811373 4.216328 8.617168 5.123638 47 H 2.702406 4.512528 4.437002 9.499778 5.638079 48 H 3.441141 5.721661 5.422258 10.269045 6.552631 21 22 23 24 25 21 C 0.000000 22 C 1.385350 0.000000 23 C 2.407819 1.399853 0.000000 24 C 2.788844 2.426331 1.399126 0.000000 25 C 2.414544 2.789094 2.407824 1.385843 0.000000 26 C 7.988177 9.022978 8.979691 7.887971 6.687752 27 C 8.663480 9.564489 9.321650 8.116469 7.042388 28 C 10.047373 10.947748 10.682327 9.458074 8.409483 29 C 10.801403 11.800484 11.662642 10.495619 9.366944 30 C 10.276022 11.375042 11.400111 10.328039 9.110639 31 C 8.918933 10.042911 10.127986 9.105797 7.855394 32 H 7.876562 8.295787 8.010809 7.264213 6.791346 33 H 8.996929 9.946726 10.000041 9.111316 8.071139 34 H 5.071470 5.956930 5.797510 4.688766 3.506398 35 H 6.786121 8.054474 8.381496 7.532269 6.160608 36 H 2.941564 4.259312 5.268183 5.275862 4.276596 37 H 1.084546 2.133773 3.386264 3.873132 3.401969 38 H 2.147270 1.083998 2.157075 3.407874 3.873060 39 H 3.872960 3.408075 2.156440 1.084127 2.147750 40 H 3.395367 3.872668 3.391517 2.143182 1.083593 41 H 8.224011 9.011074 8.635813 7.376223 6.402356 42 H 11.879641 12.867145 12.701267 11.515017 10.408734 43 H 11.002515 12.152985 12.261849 11.237253 9.988047 44 H 6.937832 8.087632 8.410394 7.662556 6.441732 45 H 5.283578 6.367525 6.661323 5.961052 4.790785 46 H 6.481695 7.471221 7.344595 6.185687 4.952846 47 H 6.842919 8.002539 8.147903 7.175483 5.857881 48 H 7.857035 8.961071 8.956083 7.843728 6.560385 26 27 28 29 30 26 C 0.000000 27 C 1.393972 0.000000 28 C 2.406989 1.385677 0.000000 29 C 2.824912 2.428385 1.385411 0.000000 30 C 2.443130 2.785870 2.381812 1.390085 0.000000 31 C 1.394737 2.378711 2.721488 2.393457 1.384265 32 H 5.556337 5.501278 6.271348 7.021592 7.065258 33 H 2.995995 3.486464 3.850468 3.820569 3.366345 34 H 3.200356 3.614487 4.999621 5.881861 5.639312 35 H 2.766941 4.043407 5.006521 5.068945 4.119469 36 H 7.293487 8.310011 9.602604 10.033016 9.215329 37 H 8.285757 9.102090 10.471225 11.110138 10.460100 38 H 9.993584 10.580321 11.963744 12.785266 12.313615 39 H 8.116401 8.160028 9.448639 10.579546 10.553800 40 H 5.884825 6.123489 7.470135 8.478350 8.313943 41 H 2.145466 1.081565 2.146371 3.402759 3.867326 42 H 3.907966 3.403838 2.146698 1.083261 2.162710 43 H 3.409890 3.868768 3.378573 2.162598 1.083413 44 H 2.756792 4.003688 4.940167 4.993089 4.058117 45 H 3.462475 4.471496 5.691816 6.119760 5.428027 46 H 3.333992 3.669069 4.770462 5.489254 5.270788 47 H 4.018210 4.738548 5.671982 6.011999 5.461146 48 H 2.677110 3.200999 3.962288 4.293661 3.911848 31 32 33 34 35 31 C 0.000000 32 H 6.378985 0.000000 33 H 2.916228 4.165315 0.000000 34 H 4.438108 4.991329 4.893945 0.000000 35 H 2.844612 7.129497 4.712107 3.500461 0.000000 36 H 7.849878 8.804534 8.531440 5.225342 5.210605 37 H 9.081155 8.342209 9.176446 5.602358 6.796077 38 H 10.967453 9.041189 10.780895 6.977942 8.920638 39 H 9.407961 7.306621 9.385349 4.977558 8.072090 40 H 7.116029 6.444243 7.495479 2.732311 5.623384 41 H 3.366319 5.176985 4.081041 3.173898 4.519764 42 H 3.386802 7.776417 4.583646 6.935297 6.077388 43 H 2.135179 7.848383 3.885310 6.560162 4.595418 44 H 2.817967 5.165316 2.726956 3.610826 2.560592 45 H 4.111833 4.595235 3.809631 2.506385 3.080915 46 H 4.278020 7.377996 6.135668 2.670361 3.061681 47 H 4.464142 8.582122 6.732801 3.910245 2.515105 48 H 3.109227 7.832355 5.603264 3.763875 2.476672 36 37 38 39 40 36 H 0.000000 37 H 2.339412 0.000000 38 H 4.726348 2.458837 0.000000 39 H 6.286025 4.957207 4.302430 0.000000 40 H 4.741514 4.297296 4.956642 2.473788 0.000000 41 H 8.207587 8.774711 10.050098 7.316868 5.436563 42 H 11.098591 12.193377 13.856088 11.558106 9.500804 43 H 9.728645 11.102399 13.058990 11.515670 9.233894 44 H 5.956130 6.940201 8.882566 8.190503 6.029277 45 H 4.816632 5.393823 7.181416 6.537215 4.503235 46 H 5.821336 6.915633 8.498018 6.408841 4.065909 47 H 5.404005 7.029896 8.936456 7.587907 5.186125 48 H 6.719747 8.135257 9.951310 8.107264 5.718499 41 42 43 44 45 41 H 0.000000 42 H 4.287143 0.000000 43 H 4.950299 2.520317 0.000000 44 H 4.487353 5.990608 4.532965 0.000000 45 H 4.540807 7.174535 6.082448 1.771752 0.000000 46 H 3.493294 6.451085 6.111855 4.752530 4.402413 47 H 4.892435 6.934388 6.051937 4.903426 4.854701 48 H 3.544646 5.196728 4.617857 4.425080 4.758583 46 47 48 46 H 0.000000 47 H 1.776551 0.000000 48 H 1.774263 1.771527 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326452 0.0734800 0.0657628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.3833753913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3130.3407612738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.036911 -0.014246 0.018523 Rot= 0.999999 0.000586 0.000439 -0.000685 Ang= 0.11 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1647 1457. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1958 166. Error on total polarization charges = 0.00883 SCF Done: E(RwB97XD) = -1794.99339705 A.U. after 11 cycles NFock= 11 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 0.000763443 -0.000375639 -0.000397627 2 9 0.000053537 -0.000472430 0.000006473 3 9 0.000741667 -0.000254595 -0.000418308 4 8 0.002274183 0.001855573 -0.002577611 5 7 0.002252466 0.000663516 0.000728097 6 7 -0.000293160 -0.001192834 0.001142142 7 7 0.000580416 0.001129689 -0.000570380 8 7 -0.000943251 -0.001015189 0.001130963 9 7 -0.000127426 -0.000155457 0.000133923 10 6 -0.002166557 -0.000024882 -0.001300598 11 6 0.000115716 -0.000283905 0.000605998 12 6 -0.000299800 -0.000060274 -0.000390665 13 6 -0.000252361 0.000194580 0.000141429 14 6 0.000493201 -0.000016846 -0.000508005 15 6 -0.000221740 0.000009208 -0.000085509 16 6 -0.002072460 0.000980204 0.000149893 17 6 0.000410224 0.000033740 -0.000176946 18 6 0.000118922 -0.000219740 0.000657091 19 6 0.000404311 0.000246575 -0.000195740 20 6 0.000198438 -0.000099710 0.000002435 21 6 -0.000114727 0.000078075 -0.000287167 22 6 0.000369411 -0.000190124 0.000057341 23 6 -0.000490198 0.000021139 0.000054379 24 6 0.000297524 -0.000180375 0.000228194 25 6 -0.000412038 0.000264771 0.000066467 26 6 -0.000112920 -0.000479645 0.000203626 27 6 -0.000091502 -0.000156812 0.000132695 28 6 -0.001119085 0.000409095 0.000776493 29 6 0.000426430 -0.000117814 -0.000253690 30 6 -0.000076076 -0.000042367 0.000123389 31 6 -0.000515737 -0.000250271 0.000197774 32 1 -0.000192665 -0.000060117 -0.000078194 33 1 0.000338764 0.000235483 0.000008401 34 1 -0.000501778 -0.000961271 0.001194989 35 1 -0.000133905 0.000212686 -0.000187801 36 1 -0.000019368 0.000053385 -0.000093811 37 1 0.000015934 -0.000043580 -0.000009340 38 1 0.000005812 -0.000002901 -0.000071239 39 1 -0.000084989 0.000026694 0.000032829 40 1 0.000075091 -0.000114233 0.000036225 41 1 0.000064610 -0.000084722 0.000058901 42 1 -0.000100119 0.000031098 0.000046386 43 1 0.000023247 0.000013917 -0.000039277 44 1 0.000307380 0.000356702 -0.000100841 45 1 0.000147988 0.000074398 -0.000215950 46 1 -0.000040340 0.000007529 -0.000010315 47 1 -0.000078793 -0.000084466 -0.000015538 48 1 -0.000017719 0.000042143 0.000068019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577611 RMS 0.000604048 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 0.002583557 RMS 0.000525508 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.30D-04 DEPred=-2.96D-04 R= 4.39D-01 Trust test= 4.39D-01 RLast= 2.07D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00226 0.00262 0.00299 0.00472 0.00708 Eigenvalues --- 0.01042 0.01102 0.01266 0.01362 0.01485 Eigenvalues --- 0.01607 0.01631 0.01704 0.01711 0.01797 Eigenvalues --- 0.02024 0.02101 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02225 0.02231 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02460 0.02519 0.02553 0.04221 0.04397 Eigenvalues --- 0.04651 0.05161 0.05386 0.05584 0.05612 Eigenvalues --- 0.05807 0.06535 0.07273 0.09454 0.12645 Eigenvalues --- 0.15331 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 0.16006 0.16405 Eigenvalues --- 0.17275 0.17540 0.18648 0.21976 0.22114 Eigenvalues --- 0.22384 0.22869 0.23410 0.23530 0.23674 Eigenvalues --- 0.23847 0.24414 0.24545 0.24725 0.24969 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26107 0.27279 0.28925 0.28978 Eigenvalues --- 0.30697 0.31226 0.32817 0.33893 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34677 0.34996 Eigenvalues --- 0.35260 0.35408 0.35504 0.35516 0.35556 Eigenvalues --- 0.35570 0.35615 0.35807 0.35890 0.36028 Eigenvalues --- 0.36148 0.38431 0.40112 0.41967 0.42593 Eigenvalues --- 0.43167 0.43279 0.44862 0.45835 0.46001 Eigenvalues --- 0.46807 0.46847 0.46940 0.47132 0.47500 Eigenvalues --- 0.47925 0.48105 0.48262 0.49661 0.51821 Eigenvalues --- 0.52624 0.53646 0.54029 0.56333 0.59173 Eigenvalues --- 0.62098 0.64287 1.28245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.42788231D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63326 0.36674 Iteration 1 RMS(Cart)= 0.05274632 RMS(Int)= 0.00052278 Iteration 2 RMS(Cart)= 0.00095010 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28059 -0.00078 0.00051 -0.00278 -0.00227 3.27833 R2 3.24723 0.00014 0.00072 -0.00165 -0.00093 3.24630 R3 2.56157 -0.00017 0.00089 -0.00243 -0.00155 2.56002 R4 2.53701 0.00089 -0.00192 0.00583 0.00390 2.54091 R5 2.65034 0.00065 -0.00166 0.00509 0.00343 2.65377 R6 1.83683 0.00155 -0.00080 0.00387 0.00307 1.83990 R7 2.55653 -0.00091 -0.00091 0.00124 0.00033 2.55686 R8 2.54215 0.00028 0.00173 -0.00401 -0.00228 2.53987 R9 2.73258 0.00076 -0.00200 0.00626 0.00426 2.73684 R10 2.49385 0.00004 -0.00018 0.00047 0.00029 2.49415 R11 2.56943 -0.00010 -0.00021 0.00041 0.00019 2.56962 R12 2.49552 -0.00073 -0.00237 0.00525 0.00287 2.49839 R13 2.45998 0.00099 -0.00038 0.00195 0.00157 2.46155 R14 2.60724 0.00014 -0.00035 0.00109 0.00074 2.60797 R15 2.19143 0.00005 -0.00036 0.00093 0.00057 2.19200 R16 2.04253 -0.00021 -0.00039 0.00060 0.00022 2.04274 R17 2.04204 -0.00013 0.00014 -0.00059 -0.00045 2.04159 R18 2.93624 0.00054 0.00008 0.00104 0.00112 2.93736 R19 2.06059 0.00000 0.00067 -0.00170 -0.00103 2.05956 R20 2.06061 -0.00024 0.00029 -0.00116 -0.00087 2.05974 R21 2.95394 0.00168 0.00099 0.00153 0.00252 2.95646 R22 2.88621 -0.00131 -0.00082 -0.00072 -0.00154 2.88467 R23 2.90127 0.00005 0.00001 0.00011 0.00011 2.90138 R24 2.84546 0.00160 0.00017 0.00275 0.00292 2.84838 R25 2.06399 0.00027 0.00049 -0.00075 -0.00026 2.06374 R26 2.06339 -0.00004 -0.00019 0.00042 0.00023 2.06362 R27 2.06418 0.00011 0.00034 -0.00066 -0.00032 2.06386 R28 2.06438 -0.00005 -0.00005 0.00003 -0.00002 2.06436 R29 2.58144 -0.00046 -0.00011 -0.00033 -0.00045 2.58100 R30 2.04054 -0.00008 -0.00015 0.00025 0.00009 2.04064 R31 2.78660 0.00018 0.00002 0.00027 0.00029 2.78689 R32 2.71269 0.00012 0.00062 -0.00139 -0.00076 2.71193 R33 2.64597 -0.00014 -0.00076 0.00173 0.00097 2.64694 R34 2.64545 -0.00017 -0.00086 0.00195 0.00109 2.64654 R35 2.61793 0.00023 0.00009 0.00008 0.00017 2.61810 R36 2.04950 -0.00003 0.00026 -0.00071 -0.00045 2.04904 R37 2.64534 -0.00030 -0.00072 0.00139 0.00067 2.64601 R38 2.04846 -0.00007 0.00006 -0.00028 -0.00022 2.04824 R39 2.64397 -0.00018 -0.00058 0.00121 0.00063 2.64460 R40 2.61886 0.00026 0.00018 -0.00010 0.00008 2.61894 R41 2.04870 -0.00009 -0.00002 -0.00013 -0.00015 2.04856 R42 2.04769 -0.00003 0.00004 -0.00015 -0.00011 2.04758 R43 2.63423 -0.00043 -0.00045 0.00052 0.00007 2.63429 R44 2.63567 -0.00035 -0.00010 -0.00025 -0.00035 2.63532 R45 2.61855 -0.00021 0.00010 -0.00055 -0.00044 2.61811 R46 2.04386 0.00012 0.00007 0.00005 0.00011 2.04397 R47 2.61805 -0.00006 0.00009 -0.00029 -0.00020 2.61785 R48 2.62688 0.00023 0.00015 -0.00003 0.00012 2.62700 R49 2.04707 -0.00005 -0.00004 0.00003 -0.00002 2.04705 R50 2.61588 0.00000 -0.00020 0.00051 0.00031 2.61619 R51 2.04735 0.00001 0.00010 -0.00024 -0.00014 2.04721 A1 1.56218 0.00059 -0.00027 0.00207 0.00181 1.56398 A2 1.86357 -0.00015 0.00285 -0.00779 -0.00494 1.85863 A3 1.91027 0.00074 0.00090 -0.00037 0.00053 1.91080 A4 2.10850 -0.00058 -0.00231 0.00447 0.00216 2.11066 A5 2.26168 -0.00015 0.00135 -0.00364 -0.00230 2.25938 A6 1.79212 -0.00152 -0.00272 0.00276 0.00004 1.79216 A7 1.78920 -0.00132 -0.00177 0.00091 -0.00086 1.78833 A8 1.95662 0.00090 0.00100 0.00001 0.00102 1.95764 A9 2.00485 0.00175 0.00311 -0.00301 0.00010 2.00494 A10 2.12533 -0.00092 -0.00153 0.00126 -0.00027 2.12506 A11 2.15299 -0.00083 -0.00158 0.00174 0.00017 2.15315 A12 1.92831 0.00036 0.00047 -0.00026 0.00021 1.92852 A13 2.14271 0.00022 0.00039 0.00010 0.00049 2.14320 A14 2.21215 -0.00057 -0.00086 0.00013 -0.00074 2.21141 A15 1.95174 0.00126 0.00111 0.00088 0.00199 1.95373 A16 1.90686 -0.00056 0.00117 -0.00354 -0.00238 1.90447 A17 1.85879 -0.00056 -0.00222 0.00187 -0.00035 1.85844 A18 1.92887 0.00006 -0.00095 0.00497 0.00402 1.93289 A19 1.91903 -0.00049 -0.00020 -0.00221 -0.00240 1.91663 A20 1.89656 0.00025 0.00108 -0.00223 -0.00115 1.89541 A21 1.91597 -0.00073 0.00120 -0.00259 -0.00138 1.91459 A22 1.92209 0.00182 0.00235 0.00489 0.00726 1.92935 A23 1.87109 -0.00061 -0.00231 0.00077 -0.00153 1.86956 A24 1.91456 0.00004 0.00132 -0.00149 -0.00017 1.91439 A25 1.90699 0.00117 -0.00060 0.00275 0.00214 1.90913 A26 1.93264 -0.00170 -0.00206 -0.00430 -0.00635 1.92629 A27 1.94172 -0.00063 -0.00035 0.00201 0.00163 1.94335 A28 1.91886 0.00258 0.00330 0.00632 0.00960 1.92847 A29 1.88925 -0.00083 -0.00159 -0.00289 -0.00447 1.88478 A30 1.91698 -0.00099 -0.00036 0.00129 0.00089 1.91787 A31 1.90482 0.00050 -0.00013 -0.00366 -0.00379 1.90103 A32 1.89125 -0.00066 -0.00093 -0.00336 -0.00428 1.88697 A33 1.92111 0.00003 -0.00108 0.00286 0.00179 1.92290 A34 1.92636 0.00007 0.00122 -0.00277 -0.00155 1.92481 A35 1.92852 -0.00010 -0.00035 0.00041 0.00006 1.92859 A36 1.89981 -0.00003 0.00042 -0.00110 -0.00068 1.89913 A37 1.89607 0.00003 -0.00070 0.00185 0.00115 1.89723 A38 1.89126 0.00000 0.00048 -0.00128 -0.00080 1.89046 A39 1.98550 -0.00102 -0.00043 -0.00132 -0.00178 1.98372 A40 2.14154 -0.00060 -0.00131 0.00167 0.00033 2.14187 A41 2.15615 0.00162 0.00172 -0.00036 0.00133 2.15748 A42 1.92545 0.00015 0.00035 -0.00072 -0.00038 1.92507 A43 2.11232 -0.00015 0.00055 -0.00181 -0.00125 2.11108 A44 2.24518 0.00000 -0.00094 0.00255 0.00162 2.24680 A45 1.99493 -0.00063 -0.00065 -0.00002 -0.00068 1.99425 A46 2.08078 0.00040 0.00031 0.00027 0.00058 2.08136 A47 2.20743 0.00023 0.00033 -0.00023 0.00011 2.20753 A48 2.11391 -0.00011 0.00043 -0.00137 -0.00094 2.11297 A49 2.08966 0.00025 0.00024 0.00002 0.00026 2.08992 A50 2.07961 -0.00014 -0.00067 0.00134 0.00067 2.08029 A51 2.10615 0.00007 0.00040 -0.00083 -0.00043 2.10572 A52 2.09966 -0.00003 -0.00090 0.00220 0.00130 2.10096 A53 2.07722 -0.00004 0.00048 -0.00133 -0.00085 2.07637 A54 2.08831 0.00003 0.00076 -0.00184 -0.00108 2.08723 A55 2.10010 -0.00002 0.00084 -0.00217 -0.00133 2.09877 A56 2.09474 -0.00001 -0.00160 0.00401 0.00242 2.09715 A57 2.09166 0.00011 0.00059 -0.00121 -0.00062 2.09105 A58 2.09377 -0.00008 0.00101 -0.00273 -0.00172 2.09205 A59 2.09775 -0.00003 -0.00160 0.00394 0.00234 2.10009 A60 2.08861 0.00000 0.00120 -0.00304 -0.00184 2.08677 A61 2.09459 0.00000 -0.00159 0.00401 0.00242 2.09702 A62 2.09998 0.00000 0.00039 -0.00098 -0.00059 2.09939 A63 2.10587 0.00007 -0.00009 0.00044 0.00035 2.10622 A64 2.08413 0.00009 -0.00092 0.00270 0.00178 2.08592 A65 2.09317 -0.00016 0.00101 -0.00315 -0.00214 2.09103 A66 2.09943 0.00003 -0.00092 0.00253 0.00159 2.10102 A67 2.13988 -0.00049 0.00012 -0.00142 -0.00132 2.13856 A68 2.04333 0.00047 0.00076 -0.00073 0.00001 2.04334 A69 2.09402 -0.00028 -0.00007 -0.00071 -0.00078 2.09324 A70 2.08767 0.00012 -0.00069 0.00209 0.00140 2.08907 A71 2.10147 0.00016 0.00074 -0.00136 -0.00061 2.10086 A72 2.07070 -0.00017 0.00074 -0.00232 -0.00157 2.06913 A73 2.07611 -0.00001 -0.00014 0.00032 0.00018 2.07628 A74 2.13638 0.00017 -0.00060 0.00200 0.00140 2.13777 A75 2.06334 -0.00009 0.00054 -0.00148 -0.00094 2.06240 A76 2.10007 0.00015 -0.00109 0.00323 0.00214 2.10221 A77 2.11977 -0.00006 0.00055 -0.00175 -0.00120 2.11858 A78 2.08120 -0.00009 -0.00009 0.00005 -0.00003 2.08117 A79 2.11937 0.00000 0.00066 -0.00178 -0.00112 2.11825 A80 2.08261 0.00009 -0.00058 0.00173 0.00115 2.08376 A81 2.08430 -0.00026 0.00056 -0.00204 -0.00148 2.08282 A82 2.05072 0.00045 -0.00002 0.00121 0.00119 2.05192 A83 2.14810 -0.00019 -0.00054 0.00086 0.00032 2.14842 A84 3.14470 -0.00033 -0.00185 -0.00811 -0.00996 3.13474 A85 3.13778 0.00032 0.00257 0.00598 0.00855 3.14633 D1 -0.00364 0.00019 0.00086 0.00680 0.00765 0.00401 D2 3.13699 -0.00022 -0.00273 -0.00479 -0.00753 3.12947 D3 0.01012 -0.00012 -0.00053 -0.00462 -0.00515 0.00496 D4 -3.11029 -0.00006 0.00098 -0.00568 -0.00470 -3.11499 D5 1.20900 0.00028 -0.01607 0.05394 0.03787 1.24686 D6 -0.90075 -0.00046 -0.02001 0.05433 0.03432 -0.86643 D7 -3.00462 0.00092 -0.01747 0.05625 0.03878 -2.96584 D8 0.00680 -0.00002 0.00050 -0.00246 -0.00196 0.00484 D9 3.07629 0.00008 -0.00007 0.00337 0.00331 3.07960 D10 -0.00756 -0.00005 -0.00104 0.00228 0.00124 -0.00631 D11 3.13941 0.00007 -0.00245 0.00891 0.00647 -3.13730 D12 -3.06878 -0.00015 -0.00020 -0.00467 -0.00487 -3.07364 D13 0.07819 -0.00003 -0.00161 0.00196 0.00036 0.07855 D14 -1.60873 0.00033 -0.00352 0.01823 0.01471 -1.59402 D15 2.53346 -0.00020 -0.00388 0.01381 0.00994 2.54339 D16 0.48800 0.00010 -0.00454 0.01723 0.01269 0.50070 D17 1.44461 0.00050 -0.00429 0.02562 0.02133 1.46594 D18 -0.69639 -0.00004 -0.00465 0.02120 0.01656 -0.67983 D19 -2.74185 0.00027 -0.00530 0.02462 0.01932 -2.72253 D20 -0.00409 0.00008 0.00016 0.00196 0.00212 -0.00197 D21 3.13104 0.00001 -0.00002 0.00045 0.00043 3.13147 D22 -0.00024 -0.00010 -0.00075 -0.00066 -0.00141 -0.00165 D23 -3.13525 -0.00003 -0.00057 0.00088 0.00031 -3.13494 D24 0.00466 0.00008 0.00103 -0.00099 0.00005 0.00471 D25 3.14061 -0.00004 0.00251 -0.00795 -0.00543 3.13519 D26 -0.00392 -0.00019 -0.00093 -0.00698 -0.00790 -0.01183 D27 3.13864 0.00023 0.00272 0.00473 0.00743 -3.13712 D28 0.01217 0.00008 0.00051 0.00332 0.00383 0.01600 D29 -3.13990 0.00008 -0.00039 0.00519 0.00480 -3.13511 D30 0.96523 -0.00107 -0.02238 0.00722 -0.01516 0.95007 D31 3.07952 0.00075 -0.01783 0.01068 -0.00716 3.07236 D32 -1.08204 -0.00059 -0.01993 0.00618 -0.01375 -1.09579 D33 3.09364 -0.00087 -0.02079 0.00680 -0.01398 3.07965 D34 -1.07526 0.00094 -0.01625 0.01026 -0.00598 -1.08124 D35 1.04637 -0.00039 -0.01834 0.00576 -0.01258 1.03380 D36 -1.09588 -0.00084 -0.02018 0.00578 -0.01440 -1.11028 D37 1.01841 0.00098 -0.01563 0.00924 -0.00640 1.01201 D38 3.14004 -0.00036 -0.01773 0.00474 -0.01299 3.12705 D39 -1.03610 0.00033 0.00590 0.02041 0.02630 -1.00980 D40 1.09142 0.00042 0.00747 0.02771 0.03519 1.12662 D41 -3.12889 0.00061 0.00728 0.02555 0.03283 -3.09606 D42 3.13649 0.00005 0.00202 0.02147 0.02349 -3.12321 D43 -1.01917 0.00014 0.00359 0.02877 0.03238 -0.98680 D44 1.04370 0.00034 0.00340 0.02661 0.03002 1.07371 D45 1.03032 -0.00034 0.00323 0.02177 0.02499 1.05532 D46 -3.12534 -0.00024 0.00481 0.02907 0.03388 -3.09146 D47 -1.06247 -0.00005 0.00461 0.02691 0.03152 -1.03095 D48 -0.02068 0.00020 -0.00813 -0.02974 -0.03787 -0.05855 D49 -3.12587 -0.00001 -0.00681 -0.04228 -0.04908 3.10823 D50 2.05469 -0.00038 -0.00834 -0.03089 -0.03923 2.01546 D51 -1.05050 -0.00060 -0.00702 -0.04342 -0.05044 -1.10094 D52 -2.11784 -0.00065 -0.00839 -0.03368 -0.04208 -2.15992 D53 1.06015 -0.00087 -0.00707 -0.04622 -0.05329 1.00687 D54 1.00132 0.00107 -0.00092 0.01233 0.01141 1.01273 D55 3.09876 0.00110 -0.00031 0.01103 0.01072 3.10949 D56 -1.09286 0.00108 0.00086 0.00792 0.00878 -1.08408 D57 -1.12730 -0.00110 -0.00460 0.00212 -0.00248 -1.12978 D58 0.97014 -0.00107 -0.00399 0.00082 -0.00317 0.96698 D59 3.06170 -0.00109 -0.00283 -0.00229 -0.00511 3.05659 D60 3.08486 -0.00001 -0.00318 0.00764 0.00446 3.08931 D61 -1.10089 0.00001 -0.00257 0.00635 0.00377 -1.09711 D62 0.99067 0.00000 -0.00140 0.00323 0.00183 0.99251 D63 2.38370 0.00002 -0.00806 0.01434 0.00627 2.38997 D64 -0.75895 -0.00043 -0.01202 0.00161 -0.01043 -0.76938 D65 -1.75731 0.00029 -0.00655 0.02189 0.01535 -1.74196 D66 1.38323 -0.00016 -0.01051 0.00916 -0.00135 1.38189 D67 0.32207 -0.00007 -0.00747 0.01620 0.00873 0.33080 D68 -2.82058 -0.00052 -0.01143 0.00346 -0.00796 -2.82854 D69 -0.01466 0.00006 0.00015 0.00183 0.00198 -0.01268 D70 3.13832 0.00006 0.00112 -0.00019 0.00093 3.13924 D71 3.10369 -0.00002 -0.00148 0.00292 0.00143 3.10513 D72 -0.02652 -0.00002 -0.00051 0.00089 0.00038 -0.02614 D73 2.82463 0.00001 -0.00052 0.00182 0.00129 2.82592 D74 -0.31571 0.00001 -0.00109 0.00334 0.00224 -0.31346 D75 -0.32885 0.00000 -0.00154 0.00393 0.00239 -0.32646 D76 2.81400 0.00000 -0.00212 0.00545 0.00333 2.81734 D77 3.12978 0.00003 -0.00087 0.00309 0.00222 3.13200 D78 -0.03112 0.00002 -0.00205 0.00597 0.00392 -0.02720 D79 -0.01306 0.00003 -0.00030 0.00158 0.00128 -0.01179 D80 3.10922 0.00002 -0.00148 0.00446 0.00297 3.11219 D81 -3.13364 -0.00003 0.00099 -0.00331 -0.00232 -3.13596 D82 0.00232 -0.00004 0.00135 -0.00465 -0.00330 -0.00098 D83 0.00919 -0.00002 0.00043 -0.00182 -0.00139 0.00780 D84 -3.13803 -0.00004 0.00079 -0.00316 -0.00237 -3.14040 D85 0.00772 0.00000 -0.00015 0.00023 0.00008 0.00779 D86 3.13948 -0.00001 -0.00046 0.00075 0.00028 3.13976 D87 -3.11481 0.00000 0.00103 -0.00265 -0.00162 -3.11643 D88 0.01695 -0.00001 0.00072 -0.00213 -0.00142 0.01554 D89 3.13982 -0.00004 0.00048 -0.00228 -0.00180 3.13802 D90 0.00160 -0.00002 0.00049 -0.00183 -0.00134 0.00026 D91 0.00803 -0.00003 0.00078 -0.00276 -0.00199 0.00604 D92 -3.13019 -0.00001 0.00078 -0.00231 -0.00153 -3.13172 D93 3.13955 0.00004 -0.00035 0.00204 0.00169 3.14125 D94 0.00102 0.00003 -0.00083 0.00301 0.00218 0.00320 D95 -0.00541 0.00002 -0.00036 0.00160 0.00124 -0.00418 D96 3.13924 0.00001 -0.00084 0.00256 0.00172 3.14096 D97 -0.00005 0.00000 -0.00010 0.00024 0.00014 0.00009 D98 -3.13599 0.00001 -0.00045 0.00157 0.00111 -3.13487 D99 3.13847 0.00001 0.00037 -0.00072 -0.00034 3.13813 D100 0.00254 0.00002 0.00002 0.00061 0.00063 0.00317 D101 -3.10686 -0.00001 0.00112 -0.00487 -0.00376 -3.11062 D102 0.02738 -0.00009 -0.00119 -0.00141 -0.00260 0.02478 D103 0.00030 0.00018 -0.00014 0.00697 0.00682 0.00712 D104 3.13454 0.00010 -0.00245 0.01043 0.00798 -3.14066 D105 -0.02513 -0.00012 -0.00157 0.00247 0.00089 -0.02423 D106 3.10413 0.00006 -0.00115 0.00619 0.00502 3.10915 D107 -3.13142 -0.00032 -0.00025 -0.00975 -0.01000 -3.14142 D108 -0.00217 -0.00014 0.00017 -0.00603 -0.00587 -0.00804 D109 3.14037 -0.00007 0.00042 -0.00351 -0.00309 3.13729 D110 0.00175 -0.00009 0.00006 -0.00347 -0.00341 -0.00167 D111 0.00619 0.00001 0.00276 -0.00702 -0.00426 0.00192 D112 -3.13244 -0.00002 0.00240 -0.00698 -0.00459 -3.13703 D113 -3.14055 -0.00006 -0.00035 -0.00139 -0.00174 3.14089 D114 -0.00025 0.00001 -0.00063 0.00180 0.00118 0.00093 D115 -0.00194 -0.00004 0.00001 -0.00142 -0.00141 -0.00335 D116 3.13837 0.00003 -0.00026 0.00176 0.00150 3.13987 D117 0.00009 0.00007 0.00001 0.00250 0.00251 0.00260 D118 3.14093 0.00010 0.00018 0.00308 0.00326 -3.13900 D119 -3.14020 0.00000 0.00029 -0.00073 -0.00044 -3.14064 D120 0.00064 0.00003 0.00046 -0.00015 0.00031 0.00095 D121 3.13147 0.00019 0.00031 0.00493 0.00524 3.13671 D122 0.00199 0.00002 -0.00010 0.00130 0.00120 0.00319 D123 -0.00939 0.00016 0.00015 0.00436 0.00451 -0.00488 D124 -3.13886 -0.00001 -0.00027 0.00073 0.00046 -3.13840 Item Value Threshold Converged? Maximum Force 0.002584 0.000002 NO RMS Force 0.000526 0.000001 NO Maximum Displacement 0.252402 0.000006 NO RMS Displacement 0.052664 0.000004 NO Predicted change in Energy=-2.140175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996720 7.884510 6.636035 2 9 0 -2.048723 10.758248 2.869251 3 9 0 2.374078 9.605979 -0.043006 4 8 0 1.089456 8.353531 4.403238 5 7 0 1.161661 11.110440 5.095994 6 7 0 2.202099 10.823268 5.911909 7 7 0 2.757285 12.478980 4.479700 8 7 0 -0.504269 7.352507 6.479137 9 7 0 3.761476 4.366010 12.047919 10 6 0 3.130929 11.668290 5.505457 11 6 0 1.513728 12.093473 4.249742 12 6 0 -0.065314 10.343357 5.156107 13 6 0 -0.048460 9.142524 4.169278 14 6 0 -1.350885 8.294531 4.348782 15 6 0 -1.361715 7.081029 3.408262 16 6 0 -1.489640 7.836641 5.778130 17 6 0 -2.220144 7.214244 8.013983 18 6 0 -0.895692 7.003283 7.755636 19 6 0 2.978756 4.815604 11.319417 20 6 0 0.101415 6.444867 8.687763 21 6 0 -0.131352 6.425816 10.068853 22 6 0 0.806462 5.888829 10.935797 23 6 0 2.002154 5.368968 10.425255 24 6 0 2.251118 5.390650 9.048289 25 6 0 1.303480 5.926144 8.190440 26 6 0 0.052918 9.664110 2.738235 27 6 0 1.176775 9.382314 1.963125 28 6 0 1.275707 9.891058 0.678274 29 6 0 0.288901 10.682338 0.113326 30 6 0 -0.839969 10.966008 0.873387 31 6 0 -0.936908 10.455874 2.156748 32 1 0 4.107116 11.706467 5.968172 33 1 0 0.840854 12.493618 3.505221 34 1 0 0.939907 7.897028 5.250115 35 1 0 -2.204536 8.933342 4.112469 36 1 0 -2.775711 6.997935 8.914345 37 1 0 -1.043338 6.846980 10.477051 38 1 0 0.620419 5.878959 12.003546 39 1 0 3.178054 4.987921 8.656165 40 1 0 1.489443 5.939259 7.123064 41 1 0 1.970126 8.771264 2.371930 42 1 0 0.401206 11.064105 -0.894186 43 1 0 -1.644182 11.577380 0.482126 44 1 0 -0.908535 11.001904 4.948453 45 1 0 -0.152477 9.979187 6.179734 46 1 0 -0.486082 6.454757 3.591438 47 1 0 -2.261800 6.484158 3.570676 48 1 0 -1.348435 7.405316 2.365177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831742 0.000000 3 F 8.741769 5.419422 0.000000 4 O 4.679979 4.240749 4.794577 0.000000 5 N 5.483656 3.922880 5.490234 2.843531 0.000000 6 N 6.015677 5.227952 6.080492 3.100591 1.353032 7 N 7.672517 5.352773 5.371764 4.450487 2.190602 8 N 2.553421 5.197662 7.476722 2.802029 4.337104 9 N 9.345670 12.604248 13.250382 9.026692 10.028741 10 C 7.289944 5.882734 5.967528 4.046001 2.087313 11 C 6.614674 4.047177 5.035425 3.767059 1.344041 12 C 4.102348 3.055447 5.790089 2.420685 1.448274 13 C 4.044716 2.881265 4.881272 1.404315 2.489154 14 C 2.847529 2.957346 5.906187 2.441661 3.847149 15 C 3.706392 3.779478 5.678272 2.935555 5.044999 16 C 1.734815 4.160522 7.207253 2.968036 4.267607 17 C 1.717868 6.249610 9.578223 5.028808 5.927192 18 C 2.538580 6.269450 8.847838 4.123415 5.308025 19 C 8.188929 11.488945 12.345768 7.994993 9.036470 20 C 3.985048 7.555358 9.559495 4.793368 5.982683 21 C 4.703442 8.618617 10.892213 6.107835 6.953194 22 C 6.077409 9.845430 11.696527 6.987787 7.841855 23 C 6.758320 10.126557 11.299340 6.782723 7.878576 24 C 6.291114 9.245553 10.021765 5.630686 7.037297 25 C 4.974243 7.931050 9.081685 4.503434 6.039258 26 C 5.259288 2.373015 3.623046 2.358869 2.979968 27 C 6.441861 3.621892 2.346939 2.649561 3.577920 28 C 7.600973 4.074830 1.344594 4.034109 4.584337 29 C 7.821054 3.614606 2.351797 4.946471 5.076609 30 C 6.881520 2.342589 3.608262 4.796620 4.675231 31 C 5.560463 1.354704 4.064956 3.684117 3.670370 32 H 8.094312 6.956780 6.599222 4.774670 3.129161 33 H 6.765564 3.430106 4.824847 4.243650 2.132289 34 H 4.173484 4.773574 5.744083 0.973633 3.224739 35 H 2.845345 2.213629 6.219656 3.357247 4.127754 36 H 2.454701 7.156230 10.656282 6.093212 6.855319 37 H 4.432333 8.613213 11.400106 6.611332 7.210748 38 H 6.776143 10.694257 12.731277 8.006759 8.681913 39 H 7.113297 9.700735 9.881722 5.811795 7.363824 40 H 4.913946 7.337315 8.098146 3.658709 5.563952 41 H 6.605943 4.510719 2.586860 2.253063 3.680472 42 H 8.852115 4.501017 2.596702 5.990292 6.038434 43 H 7.303235 2.555972 4.506507 5.765509 5.420199 44 H 4.114194 2.383795 6.135049 3.362010 2.078283 45 H 3.561686 3.893839 6.726459 2.709445 2.044794 46 H 4.197270 4.635023 5.596418 2.597437 5.162763 47 H 3.449278 4.336502 6.655511 3.926656 5.953920 48 H 4.602901 3.462175 4.949684 3.316039 5.242698 6 7 8 9 10 6 N 0.000000 7 N 2.258504 0.000000 8 N 4.437607 6.396578 0.000000 9 N 9.043144 11.140316 7.624111 0.000000 10 C 1.319845 1.359782 5.726142 9.824698 0.000000 11 C 2.202288 1.322093 5.614203 11.206142 2.091158 12 C 2.437768 3.603537 3.299739 9.892931 3.477566 13 C 3.305552 4.370412 2.957596 9.970140 4.274738 14 C 4.632663 5.865477 2.478423 10.042222 5.727723 15 C 5.742245 6.874011 3.199873 10.404907 6.754632 16 C 4.750450 6.424454 1.302595 8.884242 6.008789 17 C 6.082763 8.061229 2.306317 7.756600 7.400352 18 C 5.252420 7.352500 1.380079 6.860621 6.560432 19 C 8.120121 10.274148 6.480405 1.159958 8.988024 20 C 5.593624 7.821251 2.463471 5.385939 6.825626 21 C 6.485581 8.730616 3.726109 4.828417 7.677929 22 C 7.178854 9.429581 4.870543 3.505410 8.264013 23 C 7.082348 9.299039 5.078231 2.595029 8.072174 24 C 6.273167 8.448233 4.247538 3.511246 7.261852 25 C 5.475495 7.669603 2.868976 4.832795 6.597040 26 C 4.004351 4.274318 4.432642 11.335497 4.598740 27 C 4.326723 4.291911 5.228804 11.556256 4.646775 28 C 5.396124 4.831485 6.577429 12.883091 5.468281 29 C 6.107679 5.327857 7.227755 13.942356 6.174488 30 C 5.887380 5.313644 6.677912 13.769656 6.141442 31 C 4.908113 4.810003 5.338643 12.529826 5.406580 32 H 2.100547 2.152759 6.362619 9.537563 1.080973 33 H 3.230356 2.150007 6.089709 12.147664 3.150644 34 H 3.254839 4.989057 1.972978 8.163301 4.369003 35 H 5.121350 6.109507 3.315277 10.928183 6.155285 36 H 6.958906 8.962253 3.348941 7.712401 8.265659 37 H 6.869079 9.062692 4.065645 5.631081 8.086178 38 H 8.003496 10.233999 5.827123 3.486721 9.057823 39 H 6.521864 8.586960 4.887763 3.497306 7.386238 40 H 5.082156 7.166780 2.527211 5.647251 6.175185 41 H 4.098289 4.336988 5.000465 10.781464 4.422580 42 H 7.044440 6.035861 8.304320 14.955065 6.983685 43 H 6.696648 6.013850 7.423819 14.662625 6.931364 44 H 3.261319 3.979915 3.978005 10.781768 4.131779 45 H 2.515597 4.195926 2.666993 9.014565 3.753461 46 H 5.629812 6.899254 3.024085 9.691062 6.627757 47 H 6.650987 7.871177 3.507434 10.612731 7.726586 48 H 6.071902 6.860774 4.200008 11.362397 6.935345 11 12 13 14 15 11 C 0.000000 12 C 2.525426 0.000000 13 C 3.339911 1.554385 0.000000 14 C 4.758968 2.549932 1.564489 0.000000 15 C 5.839594 3.921531 2.559990 1.535344 0.000000 16 C 5.429255 2.949448 2.524032 1.507299 2.490700 17 C 7.205428 4.754166 4.818323 3.918716 4.686930 18 C 6.633749 4.313139 4.260999 3.671672 4.372972 19 C 10.251535 8.820930 8.888800 8.912826 9.303667 20 C 7.321025 5.262948 5.264648 4.935300 5.515304 21 C 8.287984 6.283834 6.495565 6.139916 6.804893 22 C 9.148834 7.348989 7.556666 7.336915 7.923770 23 C 9.143002 7.535443 7.588280 7.531621 7.967746 24 C 8.276329 6.711501 6.570340 6.594870 6.907956 25 C 7.321834 5.531053 5.323776 5.235766 5.595200 26 C 3.212542 2.514251 1.526504 2.537769 3.020336 27 C 3.562658 3.558303 2.534918 3.641936 3.718638 28 C 4.202698 4.696158 3.807996 4.787537 4.722827 29 C 4.538881 5.066558 4.351504 5.131238 5.152724 30 C 4.267416 4.396529 3.848958 4.413184 4.668069 31 C 3.614965 3.125458 2.562129 3.106090 3.624407 32 H 3.135033 4.463933 5.203714 6.637282 7.606309 33 H 1.080365 2.858354 3.530111 4.811201 5.844385 34 H 4.352030 2.646476 1.922587 2.493620 3.058717 35 H 4.881675 2.766512 2.166944 1.092082 2.153444 36 H 8.131563 5.715107 5.878164 4.955366 5.685353 37 H 8.534849 6.441555 6.785817 6.304417 7.079825 38 H 9.976956 8.202957 8.513167 8.265376 8.902401 39 H 8.524987 7.172904 6.913992 7.070962 7.247834 40 H 6.791974 5.067767 4.620704 4.616428 4.820010 41 H 3.843376 3.790268 2.728183 3.894140 3.877118 42 H 5.362583 6.110905 5.434458 6.182966 6.122404 43 H 4.943043 5.085443 4.697865 5.080763 5.372079 44 H 2.747195 1.089874 2.191834 2.808051 4.236841 45 H 3.312297 1.089968 2.180082 2.761637 4.188393 46 H 6.018947 4.212653 2.783793 2.169383 1.092019 47 H 6.795598 4.715035 3.510571 2.170867 1.092147 48 H 5.807097 4.250620 2.821810 2.173798 1.092412 16 17 18 19 20 16 C 0.000000 17 C 2.433116 0.000000 18 C 2.226609 1.365804 0.000000 19 C 7.732987 6.611196 5.700686 0.000000 20 C 3.596451 2.536840 1.474758 4.226013 0.000000 21 C 4.716533 3.034330 2.503729 3.718799 1.400698 22 C 5.972235 4.410676 3.775283 2.453127 2.420729 23 C 6.314888 5.200680 4.265603 1.435091 2.790922 24 C 5.538058 4.938366 3.764831 2.453193 2.421275 25 C 4.155810 3.755830 2.487095 3.718917 1.400486 26 C 3.867827 6.245172 5.757966 10.281304 6.764818 27 C 4.904400 7.269971 6.596066 10.566086 7.416586 28 C 6.154373 8.555638 7.946274 11.911949 8.798131 29 C 6.584163 8.985732 8.564088 12.931758 9.566205 30 C 5.854187 8.183442 7.941765 12.709432 9.076970 31 C 4.503366 6.816309 6.577965 11.449872 7.734368 32 H 6.807008 8.024938 7.095284 8.797330 7.150262 33 H 5.681968 7.587519 7.157192 11.161728 7.999556 34 H 2.486995 4.253362 3.232002 7.105526 3.824822 35 H 2.118550 4.263491 4.325605 9.785825 5.695896 36 H 3.491883 1.079859 2.208417 6.607634 2.938551 37 H 4.822704 2.754352 2.729896 4.584027 2.161876 38 H 6.858621 5.076258 4.648380 2.675913 3.403533 39 H 6.179455 5.874475 4.633363 2.676251 3.404320 40 H 3.779397 4.022482 2.687222 4.592389 2.151870 41 H 4.944259 7.198294 6.350035 9.834739 6.985266 42 H 7.649288 10.052282 9.643216 13.959212 10.641474 43 H 6.485728 8.723391 8.624763 13.584551 9.834748 44 H 3.323393 5.046203 4.885633 9.693839 5.980721 45 H 2.557303 3.909556 3.448455 7.929915 4.341209 46 H 2.774590 4.810686 4.220095 8.626330 5.130085 47 H 2.701535 4.503081 4.432790 9.502130 5.636569 48 H 3.442996 5.718863 5.424357 10.276653 6.557409 21 22 23 24 25 21 C 0.000000 22 C 1.385440 0.000000 23 C 2.407447 1.400210 0.000000 24 C 2.790929 2.428559 1.399460 0.000000 25 C 2.415957 2.790233 2.406863 1.385884 0.000000 26 C 8.016138 9.056523 9.018761 7.931666 6.727766 27 C 8.726678 9.635892 9.401907 8.202875 7.123245 28 C 10.107952 11.020654 10.769432 9.553128 8.494349 29 C 10.835456 11.847847 11.726168 10.568151 9.428177 30 C 10.279692 11.390372 11.429904 10.366699 9.139686 31 C 8.915812 10.048331 10.143122 9.127615 7.870403 32 H 7.916153 8.331658 8.028720 7.267833 6.797866 33 H 8.991367 9.941724 9.999806 9.119573 8.080657 34 H 5.150951 6.031389 5.856751 4.735750 3.558382 35 H 6.787067 8.055617 8.381663 7.534310 6.162732 36 H 2.941571 4.260088 5.269191 5.279234 4.279319 37 H 1.084307 2.133135 3.385591 3.875009 3.403540 38 H 2.146450 1.083881 2.158769 3.410450 3.874090 39 H 3.874971 3.410690 2.158152 1.084050 2.147369 40 H 3.397262 3.873751 3.390070 2.141872 1.083535 41 H 8.316247 9.110563 8.742579 7.488743 6.511082 42 H 11.915769 12.918831 12.772132 11.595821 10.475837 43 H 10.987839 12.150906 12.276236 11.261800 10.002164 44 H 6.911085 8.058104 8.378391 7.634018 6.416138 45 H 5.268030 6.345923 6.627293 5.921195 4.752884 46 H 6.487186 7.478673 7.353320 6.196919 4.963143 47 H 6.838751 8.000854 8.149246 7.180977 5.862152 48 H 7.860492 8.966540 8.963148 7.853639 6.569193 26 27 28 29 30 26 C 0.000000 27 C 1.394008 0.000000 28 C 2.406275 1.385442 0.000000 29 C 2.825354 2.429020 1.385307 0.000000 30 C 2.443326 2.786193 2.381108 1.390147 0.000000 31 C 1.394552 2.378587 2.720399 2.393630 1.384430 32 H 5.571377 5.479871 6.268621 7.064477 7.139941 33 H 3.035660 3.488713 3.867047 3.884629 3.476393 34 H 3.196697 3.614760 4.999065 5.879487 5.634035 35 H 2.742014 4.031689 4.982269 5.026864 4.060225 36 H 7.297531 8.344271 9.623773 10.021208 9.173314 37 H 8.308265 9.156624 10.519525 11.130662 10.451703 38 H 10.024740 10.648619 12.032794 12.828082 12.324416 39 H 8.164259 8.253036 9.555440 10.665538 10.604417 40 H 5.929995 6.211067 7.562917 8.548364 8.351815 41 H 2.146401 1.081624 2.145840 3.402942 3.867708 42 H 3.908423 3.405018 2.147887 1.083253 2.162048 43 H 3.410393 3.869040 3.377560 2.161926 1.083337 44 H 2.756656 3.985445 4.923345 4.991436 4.075801 45 H 3.461990 4.461273 5.684500 6.122952 5.440935 46 H 3.364286 3.739932 4.837209 5.529042 5.278676 47 H 4.020320 4.775702 5.699729 6.007001 5.420696 48 H 2.684234 3.232160 3.988819 4.300068 3.893906 31 32 33 34 35 31 C 0.000000 32 H 6.444620 0.000000 33 H 3.021791 4.165837 0.000000 34 H 4.431597 5.005861 4.917632 0.000000 35 H 2.783852 7.139384 4.724269 3.500815 0.000000 36 H 7.810484 8.844406 8.517082 5.295353 5.208651 37 H 9.069889 8.394747 9.167394 5.688297 6.797734 38 H 10.969633 9.085298 10.771436 7.055743 8.920690 39 H 9.437895 7.295706 9.398416 5.007333 8.073648 40 H 7.138017 6.437909 7.514591 2.764558 5.627938 41 H 3.366758 5.110293 4.051607 3.179558 4.525875 42 H 3.386545 7.825494 4.646674 6.933470 6.032962 43 H 2.135970 7.949264 4.019204 6.554100 4.525961 44 H 2.844745 5.166526 2.714497 3.626017 2.580200 45 H 4.126376 4.601346 3.802905 2.528415 3.094886 46 H 4.274403 7.370671 6.183530 2.620077 3.060710 47 H 4.419169 8.578088 6.763458 3.881707 2.509048 48 H 3.085240 7.825888 5.655397 3.714991 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.337938 0.000000 38 H 4.725354 2.456693 0.000000 39 H 6.289208 4.959020 4.305857 0.000000 40 H 4.745632 4.299787 4.957615 2.471205 0.000000 41 H 8.274711 8.858714 10.146682 7.434002 5.551988 42 H 11.083041 12.213757 13.902707 11.655046 9.577295 43 H 9.661986 11.074124 13.051572 11.553781 9.257973 44 H 5.936869 6.917150 8.851927 8.161822 6.009127 45 H 4.821547 5.391780 7.164219 6.491371 4.461703 46 H 5.819861 6.919251 8.504084 6.420978 4.079316 47 H 5.392853 7.022415 8.932343 7.595587 5.195017 48 H 6.715256 8.136788 9.955115 8.118463 5.730651 41 42 43 44 45 41 H 0.000000 42 H 4.287906 0.000000 43 H 4.950643 2.518194 0.000000 44 H 4.461044 5.987964 4.562940 0.000000 45 H 4.523703 7.178018 6.102634 1.770205 0.000000 46 H 3.589758 6.492625 6.103301 4.764085 4.385451 47 H 4.957524 6.928383 5.988447 4.913209 4.844756 48 H 3.588692 5.203021 4.586880 4.449975 4.754574 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.775086 1.770873 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2341078 0.0731910 0.0651867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6447200606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.6022800578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.020365 0.004560 -0.006273 Rot= 1.000000 -0.000109 0.000445 -0.000407 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 5.11D-15 for 3624. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2954 905. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3624. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1656 1463. Error on total polarization charges = 0.00883 SCF Done: E(RwB97XD) = -1794.99332362 A.U. after 11 cycles NFock= 11 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 -0.000091220 0.000546168 -0.000209606 2 9 -0.000019909 0.001146686 0.000047542 3 9 -0.000546953 0.000112674 0.000248176 4 8 -0.000888113 -0.000578541 0.001019401 5 7 0.000933251 -0.000349974 0.000889810 6 7 -0.000391983 -0.001536708 0.001056826 7 7 -0.000594082 0.000562462 -0.000741859 8 7 0.000073940 -0.000015469 -0.000749777 9 7 -0.000201341 0.000305559 -0.000568412 10 6 -0.002544923 0.000194707 -0.001305104 11 6 0.001596401 0.000688380 0.000366547 12 6 0.001387673 0.000105097 -0.000264823 13 6 -0.000680158 -0.000050991 -0.000023285 14 6 0.000048023 0.000004886 0.000622507 15 6 0.000138727 -0.000029977 0.000188787 16 6 -0.000181610 -0.000743035 0.000001094 17 6 -0.000024514 -0.000085787 -0.000260780 18 6 0.000614214 -0.000138799 -0.000126309 19 6 0.000281732 -0.000567804 0.001125752 20 6 0.000320034 -0.000064361 0.000032175 21 6 0.000326399 -0.000248899 -0.000698235 22 6 0.000442450 -0.000134647 -0.000594076 23 6 0.000165331 0.000087037 -0.000141793 24 6 -0.000633192 0.000196719 0.000544404 25 6 -0.000610692 0.000232251 0.000202068 26 6 -0.000196700 -0.000861790 -0.000316985 27 6 0.000037879 0.000141683 0.000305517 28 6 0.000432018 0.000037622 -0.000153081 29 6 0.000217762 -0.000190743 -0.000098878 30 6 -0.000023794 -0.000084812 0.000198245 31 6 0.000162009 0.000273429 0.000003866 32 1 -0.000262341 -0.000060315 -0.000124977 33 1 0.000195347 0.000058608 -0.000298961 34 1 0.000480881 0.000828693 0.000005950 35 1 0.000269858 -0.000295717 0.000302884 36 1 0.000061808 -0.000021253 -0.000093387 37 1 -0.000108624 0.000129690 -0.000086006 38 1 0.000264385 -0.000100691 0.000028441 39 1 0.000004013 0.000017544 0.000233481 40 1 -0.000163308 0.000125516 -0.000013146 41 1 0.000049068 0.000006124 0.000134956 42 1 0.000079274 -0.000039322 0.000065989 43 1 -0.000081988 0.000000584 0.000055503 44 1 -0.000431644 0.000469440 -0.000725779 45 1 0.000191337 0.000044710 0.000053994 46 1 -0.000105933 0.000013775 -0.000167206 47 1 -0.000156922 -0.000163660 -0.000013168 48 1 0.000166133 0.000033251 0.000041719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544923 RMS 0.000497882 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 0.002121917 RMS 0.000495128 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.34D-05 DEPred=-2.14D-04 R=-3.43D-01 Trust test=-3.43D-01 RLast= 1.74D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00232 0.00273 0.00300 0.00580 0.00745 Eigenvalues --- 0.01039 0.01103 0.01246 0.01434 0.01528 Eigenvalues --- 0.01611 0.01690 0.01704 0.01760 0.01797 Eigenvalues --- 0.02028 0.02099 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02198 0.02207 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02262 0.02272 0.02277 0.02371 0.02457 Eigenvalues --- 0.02489 0.02531 0.02576 0.04200 0.04496 Eigenvalues --- 0.04751 0.05377 0.05450 0.05566 0.05614 Eigenvalues --- 0.05807 0.06517 0.07306 0.09469 0.12554 Eigenvalues --- 0.14981 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 0.16048 0.16657 Eigenvalues --- 0.17384 0.17652 0.19556 0.21947 0.22109 Eigenvalues --- 0.22381 0.22727 0.23335 0.23512 0.23716 Eigenvalues --- 0.23759 0.24453 0.24642 0.24864 0.24975 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26074 0.27189 0.28499 0.28898 0.28961 Eigenvalues --- 0.30673 0.31469 0.32970 0.34000 0.34503 Eigenvalues --- 0.34540 0.34625 0.34640 0.34843 0.35104 Eigenvalues --- 0.35310 0.35402 0.35504 0.35517 0.35556 Eigenvalues --- 0.35570 0.35615 0.35807 0.35904 0.36027 Eigenvalues --- 0.36141 0.38451 0.40140 0.41957 0.42602 Eigenvalues --- 0.43177 0.43270 0.44394 0.45836 0.46268 Eigenvalues --- 0.46796 0.46817 0.46961 0.47146 0.47520 Eigenvalues --- 0.47928 0.48146 0.48317 0.49759 0.51851 Eigenvalues --- 0.52192 0.53647 0.54025 0.56028 0.59545 Eigenvalues --- 0.62549 0.64338 1.28249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.39852770D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41026 0.51644 0.07330 Iteration 1 RMS(Cart)= 0.08924565 RMS(Int)= 0.00080893 Iteration 2 RMS(Cart)= 0.00232412 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27833 -0.00040 0.00144 -0.00313 -0.00169 3.27664 R2 3.24630 0.00032 0.00069 -0.00098 -0.00028 3.24602 R3 2.56002 0.00030 0.00109 -0.00187 -0.00078 2.55924 R4 2.54091 -0.00060 -0.00269 0.00473 0.00205 2.54296 R5 2.65377 -0.00030 -0.00235 0.00423 0.00187 2.65564 R6 1.83990 -0.00046 -0.00197 0.00349 0.00152 1.84142 R7 2.55686 -0.00132 -0.00037 -0.00004 -0.00042 2.55644 R8 2.53987 0.00091 0.00169 -0.00263 -0.00094 2.53893 R9 2.73684 -0.00113 -0.00291 0.00461 0.00169 2.73854 R10 2.49415 -0.00003 -0.00021 0.00037 0.00016 2.49431 R11 2.56962 -0.00010 -0.00015 0.00019 0.00004 2.56965 R12 2.49839 -0.00212 -0.00217 0.00298 0.00081 2.49921 R13 2.46155 -0.00035 -0.00100 0.00173 0.00073 2.46228 R14 2.60797 -0.00048 -0.00050 0.00065 0.00014 2.60811 R15 2.19200 -0.00061 -0.00041 0.00062 0.00021 2.19221 R16 2.04274 -0.00029 -0.00021 0.00012 -0.00008 2.04266 R17 2.04159 0.00011 0.00029 -0.00047 -0.00017 2.04142 R18 2.93736 -0.00056 -0.00065 0.00063 -0.00001 2.93735 R19 2.05956 0.00076 0.00074 -0.00073 0.00002 2.05958 R20 2.05974 0.00002 0.00057 -0.00107 -0.00050 2.05925 R21 2.95646 -0.00030 -0.00129 0.00221 0.00092 2.95738 R22 2.88467 -0.00027 0.00074 -0.00176 -0.00102 2.88365 R23 2.90138 0.00009 -0.00006 0.00021 0.00015 2.90153 R24 2.84838 -0.00120 -0.00169 0.00213 0.00044 2.84882 R25 2.06374 -0.00045 0.00025 -0.00084 -0.00059 2.06315 R26 2.06362 -0.00012 -0.00017 0.00022 0.00004 2.06366 R27 2.06386 0.00022 0.00026 -0.00028 -0.00002 2.06383 R28 2.06436 -0.00003 0.00000 -0.00003 -0.00003 2.06433 R29 2.58100 0.00036 0.00024 -0.00026 -0.00002 2.58098 R30 2.04064 -0.00011 -0.00009 0.00007 -0.00002 2.04062 R31 2.78689 0.00011 -0.00017 0.00042 0.00025 2.78714 R32 2.71193 0.00050 0.00058 -0.00069 -0.00011 2.71182 R33 2.64694 -0.00062 -0.00072 0.00093 0.00021 2.64715 R34 2.64654 -0.00086 -0.00081 0.00094 0.00013 2.64666 R35 2.61810 0.00031 -0.00008 0.00036 0.00028 2.61838 R36 2.04904 0.00011 0.00032 -0.00050 -0.00018 2.04886 R37 2.64601 -0.00078 -0.00054 0.00048 -0.00006 2.64595 R38 2.04824 -0.00002 0.00014 -0.00029 -0.00014 2.04809 R39 2.64460 -0.00050 -0.00049 0.00057 0.00009 2.64468 R40 2.61894 0.00037 -0.00001 0.00027 0.00026 2.61920 R41 2.04856 -0.00009 0.00008 -0.00024 -0.00015 2.04840 R42 2.04758 -0.00001 0.00007 -0.00015 -0.00008 2.04751 R43 2.63429 -0.00026 -0.00013 0.00006 -0.00007 2.63422 R44 2.63532 0.00057 0.00019 0.00003 0.00021 2.63553 R45 2.61811 -0.00022 0.00028 -0.00069 -0.00041 2.61770 R46 2.04397 0.00008 -0.00005 0.00018 0.00012 2.04410 R47 2.61785 -0.00030 0.00013 -0.00046 -0.00033 2.61752 R48 2.62700 0.00018 -0.00004 0.00020 0.00016 2.62716 R49 2.04705 -0.00007 0.00000 -0.00006 -0.00006 2.04699 R50 2.61619 -0.00013 -0.00022 0.00035 0.00013 2.61632 R51 2.04721 0.00004 0.00010 -0.00016 -0.00005 2.04716 A1 1.56398 -0.00068 -0.00112 0.00135 0.00024 1.56422 A2 1.85863 0.00011 0.00348 -0.00632 -0.00284 1.85579 A3 1.91080 0.00097 -0.00013 0.00154 0.00141 1.91221 A4 2.11066 -0.00047 -0.00174 0.00259 0.00086 2.11153 A5 2.25938 -0.00051 0.00163 -0.00368 -0.00205 2.25733 A6 1.79216 -0.00202 -0.00057 -0.00154 -0.00210 1.79006 A7 1.78833 -0.00118 0.00015 -0.00209 -0.00193 1.78640 A8 1.95764 -0.00012 -0.00040 0.00061 0.00022 1.95786 A9 2.00494 0.00200 0.00056 0.00174 0.00231 2.00725 A10 2.12506 -0.00104 -0.00014 -0.00120 -0.00135 2.12371 A11 2.15315 -0.00096 -0.00041 -0.00055 -0.00096 2.15219 A12 1.92852 0.00023 -0.00003 0.00035 0.00032 1.92883 A13 2.14320 0.00016 -0.00021 0.00081 0.00061 2.14381 A14 2.21141 -0.00039 0.00026 -0.00122 -0.00095 2.21046 A15 1.95373 0.00030 -0.00095 0.00211 0.00115 1.95488 A16 1.90447 -0.00016 0.00164 -0.00416 -0.00252 1.90195 A17 1.85844 -0.00012 -0.00023 0.00068 0.00044 1.85888 A18 1.93289 -0.00041 -0.00256 0.00346 0.00090 1.93379 A19 1.91663 0.00014 0.00138 -0.00171 -0.00034 1.91629 A20 1.89541 0.00026 0.00089 -0.00058 0.00031 1.89573 A21 1.91459 0.00020 0.00106 -0.00241 -0.00136 1.91323 A22 1.92935 -0.00100 -0.00381 0.00559 0.00179 1.93114 A23 1.86956 0.00030 0.00044 -0.00115 -0.00071 1.86885 A24 1.91439 0.00088 0.00036 0.00143 0.00180 1.91618 A25 1.90913 -0.00128 -0.00138 0.00054 -0.00084 1.90829 A26 1.92629 0.00087 0.00334 -0.00411 -0.00078 1.92551 A27 1.94335 0.00041 -0.00103 0.00135 0.00034 1.94368 A28 1.92847 -0.00043 -0.00501 0.00804 0.00304 1.93151 A29 1.88478 0.00005 0.00232 -0.00330 -0.00099 1.88379 A30 1.91787 -0.00056 -0.00060 -0.00111 -0.00169 1.91618 A31 1.90103 -0.00012 0.00221 -0.00396 -0.00175 1.89928 A32 1.88697 0.00069 0.00234 -0.00131 0.00102 1.88799 A33 1.92290 0.00019 -0.00127 0.00269 0.00142 1.92432 A34 1.92481 0.00011 0.00116 -0.00182 -0.00066 1.92415 A35 1.92859 -0.00013 -0.00011 -0.00015 -0.00026 1.92833 A36 1.89913 -0.00010 0.00048 -0.00093 -0.00044 1.89869 A37 1.89723 -0.00011 -0.00082 0.00109 0.00027 1.89749 A38 1.89046 0.00004 0.00057 -0.00091 -0.00035 1.89011 A39 1.98372 0.00078 0.00096 -0.00104 -0.00007 1.98365 A40 2.14187 0.00112 -0.00046 0.00212 0.00167 2.14354 A41 2.15748 -0.00190 -0.00044 -0.00136 -0.00179 2.15568 A42 1.92507 0.00040 0.00029 0.00005 0.00035 1.92542 A43 2.11108 -0.00018 0.00085 -0.00185 -0.00100 2.11007 A44 2.24680 -0.00022 -0.00114 0.00181 0.00067 2.24747 A45 1.99425 -0.00038 0.00027 -0.00104 -0.00077 1.99348 A46 2.08136 0.00022 -0.00028 0.00083 0.00055 2.08191 A47 2.20753 0.00016 0.00000 0.00021 0.00022 2.20775 A48 2.11297 0.00015 0.00064 -0.00101 -0.00037 2.11260 A49 2.08992 0.00020 -0.00011 0.00047 0.00037 2.09029 A50 2.08029 -0.00035 -0.00053 0.00053 0.00000 2.08029 A51 2.10572 0.00024 0.00033 -0.00032 0.00001 2.10574 A52 2.10096 -0.00027 -0.00095 0.00134 0.00039 2.10135 A53 2.07637 0.00003 0.00060 -0.00099 -0.00039 2.07597 A54 2.08723 0.00027 0.00079 -0.00114 -0.00035 2.08688 A55 2.09877 0.00016 0.00095 -0.00140 -0.00045 2.09832 A56 2.09715 -0.00042 -0.00174 0.00254 0.00080 2.09795 A57 2.09105 0.00014 0.00048 -0.00071 -0.00022 2.09082 A58 2.09205 0.00049 0.00122 -0.00168 -0.00046 2.09159 A59 2.10009 -0.00063 -0.00170 0.00238 0.00068 2.10077 A60 2.08677 0.00043 0.00132 -0.00190 -0.00058 2.08620 A61 2.09702 -0.00044 -0.00175 0.00256 0.00081 2.09783 A62 2.09939 0.00000 0.00042 -0.00066 -0.00024 2.09915 A63 2.10622 0.00004 -0.00023 0.00046 0.00024 2.10646 A64 2.08592 -0.00023 -0.00123 0.00191 0.00068 2.08659 A65 2.09103 0.00019 0.00146 -0.00238 -0.00092 2.09011 A66 2.10102 -0.00148 -0.00112 0.00021 -0.00091 2.10012 A67 2.13856 0.00139 0.00080 0.00004 0.00085 2.13941 A68 2.04334 0.00008 0.00015 -0.00015 0.00000 2.04334 A69 2.09324 0.00012 0.00045 -0.00071 -0.00026 2.09297 A70 2.08907 -0.00015 -0.00096 0.00156 0.00060 2.08967 A71 2.10086 0.00003 0.00051 -0.00083 -0.00032 2.10053 A72 2.06913 0.00009 0.00108 -0.00189 -0.00081 2.06831 A73 2.07628 -0.00009 -0.00013 0.00017 0.00004 2.07632 A74 2.13777 0.00000 -0.00094 0.00172 0.00078 2.13855 A75 2.06240 0.00003 0.00066 -0.00125 -0.00058 2.06181 A76 2.10221 -0.00010 -0.00148 0.00262 0.00114 2.10335 A77 2.11858 0.00007 0.00082 -0.00137 -0.00056 2.11802 A78 2.08117 0.00014 0.00000 0.00022 0.00022 2.08139 A79 2.11825 0.00002 0.00079 -0.00143 -0.00063 2.11762 A80 2.08376 -0.00016 -0.00080 0.00121 0.00041 2.08418 A81 2.08282 0.00092 0.00098 -0.00081 0.00018 2.08300 A82 2.05192 -0.00056 -0.00071 0.00063 -0.00008 2.05184 A83 2.14842 -0.00037 -0.00030 0.00017 -0.00013 2.14829 A84 3.13474 0.00056 0.00550 -0.00029 0.00521 3.13995 A85 3.14633 -0.00024 -0.00453 0.00438 -0.00015 3.14618 D1 0.00401 -0.00013 -0.00434 0.00664 0.00230 0.00631 D2 3.12947 -0.00025 0.00389 -0.01171 -0.00784 3.12163 D3 0.00496 0.00011 0.00293 -0.00394 -0.00101 0.00396 D4 -3.11499 0.00006 0.00297 -0.00471 -0.00173 -3.11673 D5 1.24686 0.00012 -0.02554 0.04065 0.01510 1.26196 D6 -0.86643 -0.00047 -0.02424 0.03684 0.01260 -0.85383 D7 -2.96584 -0.00113 -0.02636 0.03931 0.01295 -2.95289 D8 0.00484 0.00009 0.00126 -0.00128 -0.00002 0.00482 D9 3.07960 0.00007 -0.00197 0.00504 0.00307 3.08267 D10 -0.00631 -0.00010 -0.00094 0.00069 -0.00025 -0.00656 D11 -3.13730 -0.00015 -0.00430 0.00648 0.00218 -3.13512 D12 -3.07364 -0.00008 0.00283 -0.00668 -0.00385 -3.07750 D13 0.07855 -0.00013 -0.00053 -0.00088 -0.00142 0.07713 D14 -1.59402 -0.00024 -0.00938 0.01649 0.00712 -1.58690 D15 2.54339 0.00018 -0.00663 0.01361 0.00698 2.55037 D16 0.50070 0.00002 -0.00839 0.01604 0.00765 0.50835 D17 1.46594 -0.00021 -0.01344 0.02451 0.01107 1.47702 D18 -0.67983 0.00021 -0.01070 0.02163 0.01093 -0.66890 D19 -2.72253 0.00005 -0.01245 0.02406 0.01161 -2.71092 D20 -0.00197 -0.00007 -0.00122 0.00151 0.00029 -0.00168 D21 3.13147 0.00001 -0.00026 0.00061 0.00035 3.13182 D22 -0.00165 0.00002 0.00068 -0.00111 -0.00043 -0.00208 D23 -3.13494 -0.00006 -0.00030 -0.00019 -0.00049 -3.13543 D24 0.00471 0.00004 0.00018 0.00021 0.00039 0.00510 D25 3.13519 0.00010 0.00370 -0.00585 -0.00215 3.13304 D26 -0.01183 0.00011 0.00447 -0.00740 -0.00293 -0.01475 D27 -3.13712 0.00019 -0.00384 0.01111 0.00726 -3.12986 D28 0.01600 -0.00003 -0.00216 0.00430 0.00214 0.01814 D29 -3.13511 -0.00006 -0.00291 0.00483 0.00192 -3.13318 D30 0.95007 0.00026 0.00447 -0.00507 -0.00061 0.94946 D31 3.07236 -0.00029 0.00066 0.00123 0.00189 3.07425 D32 -1.09579 0.00053 0.00413 -0.00260 0.00153 -1.09427 D33 3.07965 -0.00002 0.00409 -0.00649 -0.00240 3.07726 D34 -1.08124 -0.00057 0.00028 -0.00018 0.00010 -1.08114 D35 1.03380 0.00025 0.00375 -0.00402 -0.00027 1.03353 D36 -1.11028 0.00013 0.00446 -0.00612 -0.00166 -1.11194 D37 1.01201 -0.00042 0.00065 0.00019 0.00084 1.01286 D38 3.12705 0.00040 0.00412 -0.00364 0.00048 3.12752 D39 -1.00980 -0.00038 -0.01433 -0.05400 -0.06833 -1.07813 D40 1.12662 -0.00112 -0.01926 -0.04887 -0.06813 1.05848 D41 -3.09606 -0.00051 -0.01791 -0.04786 -0.06577 3.12136 D42 -3.12321 -0.00057 -0.01345 -0.05553 -0.06897 3.09101 D43 -0.98680 -0.00131 -0.01837 -0.05039 -0.06877 -1.05557 D44 1.07371 -0.00069 -0.01702 -0.04938 -0.06641 1.00731 D45 1.05532 -0.00010 -0.01409 -0.05450 -0.06859 0.98673 D46 -3.09146 -0.00084 -0.01902 -0.04937 -0.06839 3.12334 D47 -1.03095 -0.00023 -0.01767 -0.04836 -0.06602 -1.09697 D48 -0.05855 0.00036 0.02071 0.00243 0.02314 -0.03541 D49 3.10823 0.00079 0.02759 -0.00186 0.02572 3.13395 D50 2.01546 0.00007 0.02147 -0.00080 0.02066 2.03613 D51 -1.10094 0.00050 0.02834 -0.00510 0.02325 -1.07769 D52 -2.15992 0.00089 0.02314 -0.00128 0.02186 -2.13806 D53 1.00687 0.00132 0.03001 -0.00557 0.02444 1.03131 D54 1.01273 -0.00034 -0.00691 0.01315 0.00624 1.01896 D55 3.10949 -0.00027 -0.00638 0.01255 0.00617 3.11565 D56 -1.08408 -0.00023 -0.00501 0.01015 0.00515 -1.07893 D57 -1.12978 0.00033 0.00054 0.00278 0.00332 -1.12646 D58 0.96698 0.00040 0.00107 0.00219 0.00326 0.97023 D59 3.05659 0.00043 0.00245 -0.00021 0.00224 3.05883 D60 3.08931 -0.00011 -0.00326 0.00738 0.00411 3.09343 D61 -1.09711 -0.00003 -0.00274 0.00678 0.00405 -1.09307 D62 0.99251 0.00000 -0.00136 0.00439 0.00303 0.99553 D63 2.38997 -0.00006 -0.00531 0.00260 -0.00270 2.38726 D64 -0.76938 -0.00015 0.00375 -0.01758 -0.01382 -0.78320 D65 -1.74196 -0.00022 -0.01036 0.00899 -0.00138 -1.74333 D66 1.38189 -0.00032 -0.00131 -0.01119 -0.01250 1.36939 D67 0.33080 -0.00028 -0.00664 0.00279 -0.00385 0.32694 D68 -2.82854 -0.00037 0.00241 -0.01738 -0.01497 -2.84352 D69 -0.01268 -0.00007 -0.00114 0.00076 -0.00038 -0.01305 D70 3.13924 -0.00004 -0.00032 0.00018 -0.00014 3.13910 D71 3.10513 -0.00002 -0.00114 0.00154 0.00040 3.10552 D72 -0.02614 0.00001 -0.00033 0.00096 0.00063 -0.02551 D73 2.82592 0.00005 -0.00087 0.00282 0.00195 2.82787 D74 -0.31346 0.00003 -0.00154 0.00377 0.00223 -0.31124 D75 -0.32646 0.00001 -0.00172 0.00342 0.00170 -0.32476 D76 2.81734 -0.00001 -0.00239 0.00437 0.00198 2.81931 D77 3.13200 -0.00002 -0.00148 0.00255 0.00106 3.13307 D78 -0.02720 -0.00005 -0.00272 0.00441 0.00169 -0.02551 D79 -0.01179 0.00000 -0.00081 0.00160 0.00079 -0.01100 D80 3.11219 -0.00003 -0.00205 0.00347 0.00142 3.11361 D81 -3.13596 0.00003 0.00157 -0.00256 -0.00100 -3.13695 D82 -0.00098 0.00004 0.00222 -0.00361 -0.00139 -0.00237 D83 0.00780 0.00001 0.00090 -0.00163 -0.00073 0.00708 D84 -3.14040 0.00002 0.00155 -0.00268 -0.00112 -3.14153 D85 0.00779 -0.00002 -0.00007 -0.00010 -0.00018 0.00762 D86 3.13976 -0.00002 -0.00026 0.00023 -0.00003 3.13973 D87 -3.11643 0.00002 0.00116 -0.00197 -0.00080 -3.11724 D88 0.01554 0.00002 0.00098 -0.00164 -0.00066 0.01488 D89 3.13802 0.00003 0.00116 -0.00186 -0.00070 3.13732 D90 0.00026 0.00002 0.00089 -0.00140 -0.00051 -0.00025 D91 0.00604 0.00002 0.00133 -0.00216 -0.00084 0.00521 D92 -3.13172 0.00002 0.00106 -0.00171 -0.00065 -3.13237 D93 3.14125 -0.00001 -0.00107 0.00183 0.00076 -3.14118 D94 0.00320 -0.00003 -0.00145 0.00231 0.00086 0.00406 D95 -0.00418 -0.00001 -0.00080 0.00138 0.00057 -0.00360 D96 3.14096 -0.00003 -0.00118 0.00186 0.00068 -3.14155 D97 0.00009 0.00000 -0.00010 0.00015 0.00005 0.00013 D98 -3.13487 -0.00002 -0.00075 0.00119 0.00044 -3.13443 D99 3.13813 0.00001 0.00028 -0.00033 -0.00005 3.13808 D100 0.00317 0.00000 -0.00037 0.00071 0.00034 0.00351 D101 -3.11062 0.00006 0.00244 -0.00208 0.00037 -3.11025 D102 0.02478 0.00016 0.00130 0.00146 0.00276 0.02754 D103 0.00712 -0.00032 -0.00405 0.00199 -0.00206 0.00506 D104 -3.14066 -0.00023 -0.00520 0.00552 0.00032 -3.14034 D105 -0.02423 0.00036 -0.00084 0.00479 0.00396 -0.02028 D106 3.10915 -0.00013 -0.00319 0.00302 -0.00017 3.10898 D107 -3.14142 0.00080 0.00585 0.00063 0.00647 -3.13495 D108 -0.00804 0.00031 0.00349 -0.00115 0.00235 -0.00569 D109 3.13729 0.00014 0.00190 -0.00136 0.00054 3.13783 D110 -0.00167 0.00011 0.00203 -0.00175 0.00028 -0.00139 D111 0.00192 0.00004 0.00306 -0.00493 -0.00186 0.00006 D112 -3.13703 0.00002 0.00319 -0.00531 -0.00213 -3.13915 D113 3.14089 0.00011 0.00096 0.00013 0.00109 -3.14121 D114 0.00093 -0.00007 -0.00082 0.00071 -0.00011 0.00082 D115 -0.00335 0.00013 0.00084 0.00051 0.00135 -0.00200 D116 3.13987 -0.00004 -0.00094 0.00109 0.00015 3.14002 D117 0.00260 -0.00016 -0.00148 0.00037 -0.00110 0.00149 D118 -3.13900 -0.00027 -0.00188 -0.00052 -0.00240 -3.14140 D119 -3.14064 0.00002 0.00032 -0.00021 0.00011 -3.14053 D120 0.00095 -0.00009 -0.00009 -0.00110 -0.00119 -0.00024 D121 3.13671 -0.00054 -0.00303 -0.00179 -0.00482 3.13189 D122 0.00319 -0.00007 -0.00073 -0.00004 -0.00076 0.00243 D123 -0.00488 -0.00043 -0.00263 -0.00092 -0.00355 -0.00842 D124 -3.13840 0.00004 -0.00033 0.00084 0.00051 -3.13789 Item Value Threshold Converged? Maximum Force 0.002122 0.000002 NO RMS Force 0.000495 0.000001 NO Maximum Displacement 0.345789 0.000006 NO RMS Displacement 0.089587 0.000004 NO Predicted change in Energy=-2.509167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993900 7.916293 6.693842 2 9 0 -2.014534 10.788584 2.802972 3 9 0 2.439830 9.433183 0.029153 4 8 0 1.070819 8.427615 4.508310 5 7 0 1.109619 11.215029 5.071187 6 7 0 2.135167 10.969617 5.918609 7 7 0 2.704029 12.575167 4.432889 8 7 0 -0.509045 7.364169 6.499324 9 7 0 3.794236 4.237938 11.960997 10 6 0 3.063196 11.808018 5.496629 11 6 0 1.468784 12.167406 4.194209 12 6 0 -0.114301 10.441915 5.137611 13 6 0 -0.067271 9.195945 4.209472 14 6 0 -1.369599 8.348060 4.394376 15 6 0 -1.393700 7.144728 3.440994 16 6 0 -1.497286 7.872867 5.819346 17 6 0 -2.208832 7.212618 8.049962 18 6 0 -0.889245 6.994328 7.773487 19 6 0 3.003689 4.707994 11.254002 20 6 0 0.112609 6.409044 8.684001 21 6 0 -0.106839 6.364218 10.066788 22 6 0 0.835511 5.803385 10.913720 23 6 0 2.022067 5.285194 10.380747 24 6 0 2.257826 5.331489 9.002019 25 6 0 1.305578 5.890852 8.164528 26 6 0 0.067431 9.651013 2.759185 27 6 0 1.201228 9.318475 2.019539 28 6 0 1.331692 9.767387 0.715580 29 6 0 0.368493 10.546644 0.096221 30 6 0 -0.769163 10.882074 0.821458 31 6 0 -0.898046 10.432046 2.124416 32 1 0 4.029480 11.873725 5.976614 33 1 0 0.806834 12.532822 3.422663 34 1 0 0.895627 8.000862 5.366630 35 1 0 -2.223617 8.990816 4.171939 36 1 0 -2.757377 6.985150 8.951865 37 1 0 -1.011750 6.783015 10.492531 38 1 0 0.659401 5.773887 11.982715 39 1 0 3.177354 4.929473 8.592336 40 1 0 1.481408 5.922561 7.095866 41 1 0 1.976736 8.713305 2.469438 42 1 0 0.504849 10.881121 -0.925003 43 1 0 -1.554987 11.488788 0.387944 44 1 0 -0.954664 11.085818 4.878725 45 1 0 -0.224860 10.125700 6.174550 46 1 0 -0.521094 6.510433 3.610648 47 1 0 -2.296405 6.551865 3.603457 48 1 0 -1.386340 7.480374 2.401467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934378 0.000000 3 F 8.731807 5.419644 0.000000 4 O 4.643269 4.242848 4.790429 0.000000 5 N 5.509405 3.884196 5.510585 2.843943 0.000000 6 N 6.019228 5.192300 6.094189 3.095731 1.352812 7 N 7.699572 5.302201 5.416157 4.458167 2.190786 8 N 2.552877 5.258909 7.405390 2.755182 4.414609 9 N 9.346230 12.669735 13.084109 8.972900 10.166438 10 C 7.298442 5.837668 5.993474 4.046414 2.085450 11 C 6.650991 3.996272 5.076081 3.774000 1.343545 12 C 4.134334 3.030116 5.799782 2.420317 1.449171 13 C 4.046574 2.882112 4.880257 1.405306 2.490847 14 C 2.848214 2.984069 5.894439 2.444371 3.850208 15 C 3.706342 3.751026 5.619043 2.976376 5.048909 16 C 1.733921 4.226992 7.173688 2.936278 4.304154 17 C 1.717717 6.352652 9.532804 4.977512 5.992037 18 C 2.538745 6.353635 8.775276 4.069097 5.395573 19 C 8.188976 11.557510 12.191907 7.942035 9.173669 20 C 3.985340 7.634894 9.458741 4.735947 6.094584 21 C 4.703279 8.716498 10.800842 6.044929 7.068675 22 C 6.077511 9.937766 11.585469 6.926127 7.968452 23 C 6.758393 10.198241 11.159563 6.727941 8.011675 24 C 6.292021 9.298448 9.867591 5.584658 7.168394 25 C 4.975021 7.984810 8.945332 4.456255 6.160683 26 C 5.278497 2.372880 3.623369 2.358587 2.979539 27 C 6.435396 3.621618 2.347111 2.646624 3.594142 28 C 7.607688 4.073975 1.345676 4.030862 4.595247 29 C 7.858310 3.614395 2.352601 4.944701 5.074080 30 C 6.944797 2.342240 3.608970 4.796121 4.658420 31 C 5.621501 1.354290 4.065621 3.684716 3.650649 32 H 8.093427 6.912281 6.622351 4.773392 3.127183 33 H 6.816049 3.374388 4.877535 4.254532 2.132109 34 H 4.110604 4.776272 5.738011 0.974435 3.234803 35 H 2.847443 2.269307 6.253487 3.359114 4.106851 36 H 2.453903 7.268206 10.612192 6.039948 6.921358 37 H 4.432074 8.728085 11.332214 6.546198 7.316688 38 H 6.775595 10.796517 12.627273 7.942183 8.807834 39 H 7.114053 9.736611 9.703373 5.775270 7.495481 40 H 4.915788 7.370802 7.948678 3.624820 5.678712 41 H 6.571761 4.510905 2.586054 2.249289 3.712089 42 H 8.892595 4.500406 2.598286 5.988398 6.035854 43 H 7.389015 2.556136 4.506974 5.765679 5.395167 44 H 4.183184 2.349557 6.145904 3.362415 2.077258 45 H 3.580325 3.874259 6.733949 2.708992 2.045699 46 H 4.194913 4.602747 5.489686 2.648692 5.188990 47 H 3.449441 4.320882 6.596178 3.959217 5.958215 48 H 4.604210 3.391178 4.907231 3.372489 5.225405 6 7 8 9 10 6 N 0.000000 7 N 2.260256 0.000000 8 N 4.508696 6.461308 0.000000 9 N 9.196655 11.285847 7.623741 0.000000 10 C 1.319932 1.359802 5.789136 9.981412 0.000000 11 C 2.202799 1.322523 5.682997 11.340511 2.089882 12 C 2.438961 3.604217 3.388599 10.016216 3.477300 13 C 3.304208 4.375975 2.965466 9.978939 4.275455 14 C 4.634569 5.870635 2.477781 10.040520 5.730265 15 C 5.763788 6.874947 3.191261 10.390118 6.770216 16 C 4.774351 6.456387 1.302983 8.884413 6.032209 17 C 6.126013 8.122583 2.305801 7.757689 7.445232 18 C 5.328280 7.430813 1.380155 6.860607 6.631552 19 C 8.272162 10.416803 6.480859 1.160069 9.141182 20 C 5.704118 7.925181 2.464048 5.385795 6.929230 21 C 6.591182 8.844076 3.726725 4.829853 7.782700 22 C 7.302753 9.557697 4.871424 3.507345 8.388270 23 C 7.227457 9.433228 5.078790 2.595095 8.214973 24 C 6.427360 8.575950 4.248629 3.508840 7.408226 25 C 5.614821 7.782085 2.869917 4.831017 6.724563 26 C 3.999526 4.278271 4.421608 11.307688 4.595746 27 C 4.336041 4.323043 5.178109 11.461594 4.664215 28 C 5.400226 4.856472 6.528052 12.770996 5.479116 29 C 6.099200 5.326943 7.204022 13.867530 6.165784 30 C 5.867175 5.288861 6.684420 13.749854 6.115682 31 C 4.887256 4.785077 5.357520 12.535662 5.381130 32 H 2.099809 2.152192 6.419310 9.704300 1.080929 33 H 3.230762 2.149814 6.157301 12.273256 3.149261 34 H 3.264145 5.006641 1.913499 8.126943 4.382886 35 H 5.095636 6.098964 3.316995 10.930408 6.135293 36 H 7.000972 9.027535 3.348673 7.715289 8.311304 37 H 6.953523 9.169259 4.066467 5.633055 8.174036 38 H 8.120768 10.365220 5.827679 3.490960 9.179230 39 H 6.687174 8.716746 4.888556 3.493801 7.543925 40 H 5.223610 7.269347 2.529031 5.644168 6.300651 41 H 4.124660 4.392956 4.923338 10.649972 4.463353 42 H 7.035680 6.034335 8.277534 14.866101 6.974356 43 H 6.668960 5.973359 7.446841 14.667126 6.894069 44 H 3.262195 3.975294 4.083576 10.936366 4.128750 45 H 2.519411 4.196625 2.795048 9.181604 3.755140 46 H 5.680381 6.917983 3.012218 9.670297 6.668468 47 H 6.671978 7.872259 3.498648 10.597106 7.741871 48 H 6.078331 6.842127 4.192324 11.346205 6.935914 11 12 13 14 15 11 C 0.000000 12 C 2.524576 0.000000 13 C 3.345038 1.554379 0.000000 14 C 4.762761 2.551940 1.564978 0.000000 15 C 5.829961 3.922602 2.560754 1.535423 0.000000 16 C 5.466416 2.996234 2.527285 1.507531 2.489472 17 C 7.276099 4.826718 4.823819 3.918781 4.680986 18 C 6.718056 4.408428 4.269071 3.671746 4.364354 19 C 10.384577 8.944828 8.899320 8.912362 9.290737 20 C 7.426721 5.375167 5.274522 4.935342 5.504481 21 C 8.405163 6.397222 6.506028 6.140558 6.794583 22 C 9.276510 7.468704 7.567789 7.337556 7.912662 23 C 9.270611 7.658088 7.598943 7.531346 7.955218 24 C 8.394486 6.832063 6.580928 6.594565 6.895395 25 C 7.428674 5.647163 5.333931 5.235311 5.583016 26 C 3.217968 2.513058 1.525964 2.537044 2.980140 27 C 3.594048 3.565824 2.533754 3.631901 3.671425 28 C 4.228445 4.701089 3.806695 4.779645 4.661972 29 C 4.542137 5.065537 4.351219 5.131166 5.085849 30 C 4.246873 4.387683 3.848938 4.421255 4.606492 31 C 3.591296 3.113471 2.562342 3.117384 3.575684 32 H 3.133749 4.463735 5.203525 6.639567 7.629133 33 H 1.080273 2.856821 3.538061 4.815944 5.820158 34 H 4.366139 2.651630 1.922085 2.489392 3.111600 35 H 4.870836 2.736316 2.166405 1.091770 2.151995 36 H 8.206797 5.786503 5.883415 4.955215 5.679329 37 H 8.649485 6.547376 6.796404 6.305943 7.071131 38 H 10.109056 8.321331 8.524191 8.265959 8.891311 39 H 8.640047 7.290893 6.923862 7.069963 7.234515 40 H 6.886063 5.177413 4.630844 4.616203 4.808121 41 H 3.894055 3.805216 2.727384 3.877724 3.842420 42 H 5.365635 6.109954 5.434149 6.182698 6.052029 43 H 4.908296 5.072559 4.698351 5.094118 5.312061 44 H 2.740711 1.089883 2.192484 2.811065 4.218058 45 H 3.310400 1.089706 2.179635 2.763956 4.210072 46 H 6.025073 4.237174 2.788641 2.170498 1.092041 47 H 6.786748 4.716746 3.511047 2.170447 1.092134 48 H 5.773554 4.227918 2.819931 2.173671 1.092396 16 17 18 19 20 16 C 0.000000 17 C 2.432668 0.000000 18 C 2.227154 1.365795 0.000000 19 C 7.733737 6.611308 5.700548 0.000000 20 C 3.597331 2.537089 1.474891 4.225733 0.000000 21 C 4.717005 3.034097 2.503683 3.718594 1.400809 22 C 5.973052 4.410790 3.775473 2.452890 2.420962 23 C 6.315717 5.200772 4.265522 1.435032 2.790702 24 C 5.539755 4.939240 3.765420 2.452852 2.421615 25 C 4.157440 3.756496 2.487533 3.718546 1.400554 26 C 3.869719 6.254556 5.754688 10.257532 6.753951 27 C 4.879579 7.240797 6.548256 10.477628 7.352886 28 C 6.135206 8.535532 7.901675 11.808953 8.732718 29 C 6.586681 9.001129 8.552267 12.865852 9.535993 30 C 5.879147 8.233397 7.966160 12.696127 9.088735 31 C 4.534423 6.869860 6.612866 11.460264 7.761065 32 H 6.824716 8.058612 7.157593 8.958280 7.248074 33 H 5.724354 7.668813 7.244396 11.286451 8.103350 34 H 2.438723 4.178428 3.160988 7.067394 3.761908 35 H 2.119272 4.266294 4.328702 9.788917 5.699316 36 H 3.491210 1.079849 2.208749 6.608718 2.939467 37 H 4.823089 2.753853 2.729993 4.583590 2.162132 38 H 6.858873 5.075751 4.648158 2.676348 3.403515 39 H 6.181044 5.875195 4.633721 2.676505 3.404438 40 H 3.782303 4.023980 2.688466 4.591580 2.152313 41 H 4.898678 7.135354 6.269104 9.709053 6.885157 42 H 7.651430 10.068365 9.628832 13.880918 10.605956 43 H 6.525208 8.798844 8.671196 13.595290 9.869612 44 H 3.391498 5.160558 5.012407 9.848318 6.123024 45 H 2.611608 3.992413 3.578198 8.097895 4.497195 46 H 2.772638 4.800940 4.207008 8.607772 5.113782 47 H 2.700704 4.496184 4.423237 9.487977 5.624560 48 H 3.442129 5.714340 5.416820 10.262837 6.547124 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407302 1.400178 0.000000 24 C 2.791398 2.429047 1.399505 0.000000 25 C 2.416111 2.790461 2.406617 1.386022 0.000000 26 C 8.014641 9.049345 8.998288 7.901209 6.699967 27 C 8.671614 9.570583 9.319384 8.109716 7.037071 28 C 10.054652 10.952697 10.676241 9.444575 8.397323 29 C 10.822700 11.820951 11.669988 10.491933 9.362269 30 C 10.311442 11.411478 11.423486 10.338919 9.117978 31 C 8.958489 10.083730 10.157960 9.125604 7.871554 32 H 8.012074 8.451360 8.175258 7.422446 6.928303 33 H 9.112128 10.069860 10.120268 9.224630 8.176172 34 H 5.076911 5.966802 5.812494 4.711390 3.528234 35 H 6.791834 8.060372 8.384912 7.536822 6.164881 36 H 2.941762 4.260785 5.270165 5.281039 4.280769 37 H 1.084210 2.132943 3.385263 3.875394 3.403757 38 H 2.146249 1.083805 2.159162 3.411044 3.874245 39 H 3.875361 3.411272 2.158620 1.083969 2.147281 40 H 3.397641 3.873938 3.389541 2.141404 1.083494 41 H 8.220658 9.004217 8.622227 7.361407 6.391458 42 H 11.899414 12.885966 12.705760 11.507264 10.400170 43 H 11.047098 12.199601 12.293738 11.253985 9.999749 44 H 7.065997 8.217664 8.531144 7.773928 6.549264 45 H 5.414074 6.501271 6.794945 6.094487 4.923026 46 H 6.471069 7.461579 7.335060 6.178931 4.945546 47 H 6.826717 7.988058 8.135436 7.167623 5.849324 48 H 7.851119 8.955857 8.950137 7.839958 6.556361 26 27 28 29 30 26 C 0.000000 27 C 1.393971 0.000000 28 C 2.405872 1.385227 0.000000 29 C 2.825627 2.429197 1.385135 0.000000 30 C 2.443396 2.786159 2.380615 1.390231 0.000000 31 C 1.394665 2.378654 2.719986 2.393914 1.384498 32 H 5.566878 5.494247 6.276400 7.052871 7.112382 33 H 3.048235 3.529352 3.905304 3.899008 3.460491 34 H 3.194946 3.610057 4.994300 5.876741 5.633072 35 H 2.771396 4.058294 5.018934 5.074555 4.113152 36 H 7.309970 8.316977 9.607170 10.043791 9.232688 37 H 8.318335 9.116876 10.487467 11.142407 10.506702 38 H 10.022776 10.588793 11.972817 12.812203 12.357509 39 H 8.123436 8.146782 9.426301 10.565333 10.554382 40 H 5.891306 6.113904 7.450715 8.462609 8.308431 41 H 2.146788 1.081689 2.145505 3.402901 3.867733 42 H 3.908675 3.405457 2.148392 1.083221 2.161766 43 H 3.410636 3.868991 3.376905 2.161600 1.083308 44 H 2.756046 3.993284 4.929245 4.991372 4.066612 45 H 3.460561 4.466481 5.687847 6.121711 5.433596 46 H 3.306750 3.658295 4.735186 5.425270 5.191567 47 H 3.988137 4.732480 5.642916 5.946481 5.368677 48 H 2.636871 3.196873 3.931964 4.218484 3.801171 31 32 33 34 35 31 C 0.000000 32 H 6.418597 0.000000 33 H 3.000886 4.164436 0.000000 34 H 4.431690 5.019182 4.932094 0.000000 35 H 2.833132 7.118233 4.721319 3.483817 0.000000 36 H 7.870977 8.877597 8.605367 5.218239 5.211074 37 H 9.129826 8.468934 9.292500 5.603222 6.803888 38 H 11.014089 9.199930 10.907769 6.984826 8.925729 39 H 9.419193 7.469321 9.495040 5.004486 8.074955 40 H 7.121277 6.569760 7.592300 2.766357 5.629453 41 H 3.367118 5.148038 4.106826 3.173341 4.540758 42 H 3.386553 7.812849 4.660635 6.930603 6.082483 43 H 2.136260 7.909974 3.984686 6.554270 4.583181 44 H 2.831403 5.164092 2.704960 3.630232 2.549279 45 H 4.117113 4.603714 3.798883 2.534396 3.048515 46 H 4.210705 7.420945 6.169919 2.704062 3.060381 47 H 4.381641 8.600634 6.740521 3.923958 2.505385 48 H 3.004589 7.836729 5.601792 3.777628 2.473264 36 37 38 39 40 36 H 0.000000 37 H 2.337033 0.000000 38 H 4.725207 2.455958 0.000000 39 H 6.290954 4.959329 4.306715 0.000000 40 H 4.747749 4.300412 4.957730 2.470198 0.000000 41 H 8.210981 8.776508 10.043803 7.297173 5.425628 42 H 11.107351 12.225164 13.882252 11.538810 9.480260 43 H 9.750346 11.159843 13.114965 11.520925 9.230319 44 H 6.054398 7.073344 9.016013 8.292470 6.124490 45 H 4.897977 5.517037 7.311291 6.664947 4.628882 46 H 5.809898 6.904734 8.486905 6.402746 4.062309 47 H 5.385694 7.011641 8.919305 7.581761 5.183128 48 H 6.710641 8.129695 9.944720 8.103163 5.717354 41 42 43 44 45 41 H 0.000000 42 H 4.288136 0.000000 43 H 4.950656 2.517144 0.000000 44 H 4.475107 5.987933 4.548613 0.000000 45 H 4.535387 7.176824 6.091967 1.770199 0.000000 46 H 3.520534 6.381819 6.019866 4.767615 4.442016 47 H 4.921134 6.862684 5.938218 4.897276 4.865606 48 H 3.582600 5.119285 4.488887 4.395722 4.752151 46 47 48 46 H 0.000000 47 H 1.775809 0.000000 48 H 1.775262 1.770629 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303436 0.0727642 0.0654129 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6706313968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.6282293963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.033365 -0.002470 0.000596 Rot= 0.999999 -0.000140 -0.000536 0.000880 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 6.77D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3634 723. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2884 1502. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99341001 A.U. after 11 cycles NFock= 11 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 -0.000314193 0.000720608 -0.000196654 2 9 -0.000589425 0.000341397 0.000258086 3 9 -0.001188982 0.000350390 0.000551788 4 8 -0.001827808 0.000716212 -0.000057032 5 7 -0.000283672 -0.001261794 0.001062294 6 7 -0.000267116 -0.000884930 0.000541891 7 7 -0.001159106 -0.000197665 -0.000480069 8 7 -0.000479260 0.000792903 0.000686924 9 7 -0.000519349 0.000474591 -0.000567252 10 6 -0.001493969 0.000213636 -0.000890905 11 6 0.001876893 0.001243823 0.000216131 12 6 0.001339470 -0.000125909 -0.000185275 13 6 0.000825557 -0.000234918 0.000094555 14 6 0.000561949 0.000106395 0.000250395 15 6 -0.000089265 -0.000282164 0.000225794 16 6 0.000193485 -0.000536351 -0.000535793 17 6 0.000030514 -0.000168352 -0.000159649 18 6 0.000446203 -0.000086570 -0.000068920 19 6 0.000779357 -0.000844854 0.001007035 20 6 0.000310137 -0.000015924 0.000061522 21 6 0.000455673 -0.000342269 -0.000718625 22 6 0.000286796 -0.000026592 -0.000918099 23 6 0.000174709 0.000075340 0.000097195 24 6 -0.000932504 0.000338422 0.000587951 25 6 -0.000557929 0.000180611 0.000213999 26 6 0.000149102 0.000085840 -0.000493519 27 6 -0.000167427 -0.000013310 0.000245221 28 6 0.001180107 -0.000239667 -0.000706469 29 6 0.000074963 -0.000141893 -0.000021236 30 6 0.000047808 -0.000111287 0.000191173 31 6 0.000580954 0.000433438 -0.000210148 32 1 -0.000178200 -0.000030994 -0.000099695 33 1 0.000116664 -0.000050830 -0.000348068 34 1 0.000983804 -0.000641399 -0.000421816 35 1 -0.000173198 0.000272140 -0.000062837 36 1 0.000087519 -0.000083816 -0.000085015 37 1 -0.000151374 0.000214844 -0.000101129 38 1 0.000322726 -0.000128437 0.000067360 39 1 0.000059917 -0.000017457 0.000285551 40 1 -0.000237123 0.000221929 -0.000118965 41 1 -0.000010351 0.000156694 0.000168005 42 1 0.000151797 -0.000075310 0.000059885 43 1 -0.000141975 0.000012755 0.000085434 44 1 -0.000249516 0.000251044 -0.000449324 45 1 -0.000043411 -0.000287118 0.000678136 46 1 0.000141899 0.000154086 -0.000001957 47 1 -0.000115187 -0.000299203 0.000054382 48 1 -0.000007662 -0.000228087 0.000207743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876893 RMS 0.000521816 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 0.002174133 RMS 0.000412310 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= -8.64D-05 DEPred=-2.51D-04 R= 3.44D-01 Trust test= 3.44D-01 RLast= 2.16D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00254 0.00298 0.00425 0.00600 0.00788 Eigenvalues --- 0.01090 0.01104 0.01244 0.01498 0.01567 Eigenvalues --- 0.01643 0.01693 0.01747 0.01786 0.01797 Eigenvalues --- 0.02034 0.02107 0.02113 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02211 0.02217 Eigenvalues --- 0.02220 0.02228 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02467 Eigenvalues --- 0.02525 0.02529 0.02569 0.04186 0.04524 Eigenvalues --- 0.04920 0.05377 0.05457 0.05574 0.05621 Eigenvalues --- 0.05878 0.06551 0.07297 0.09492 0.12557 Eigenvalues --- 0.15532 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16046 0.16331 0.16725 Eigenvalues --- 0.17616 0.18759 0.20263 0.21976 0.22175 Eigenvalues --- 0.22379 0.22727 0.23267 0.23519 0.23717 Eigenvalues --- 0.23742 0.24420 0.24631 0.24879 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25187 Eigenvalues --- 0.26300 0.27229 0.28443 0.28921 0.28979 Eigenvalues --- 0.30660 0.31131 0.33025 0.34155 0.34501 Eigenvalues --- 0.34541 0.34627 0.34789 0.34828 0.35151 Eigenvalues --- 0.35395 0.35472 0.35505 0.35541 0.35569 Eigenvalues --- 0.35577 0.35613 0.35813 0.35947 0.36028 Eigenvalues --- 0.36113 0.39498 0.40281 0.41980 0.42605 Eigenvalues --- 0.43144 0.43243 0.44487 0.45836 0.46580 Eigenvalues --- 0.46775 0.46816 0.46981 0.47161 0.47609 Eigenvalues --- 0.47946 0.48171 0.48398 0.49857 0.51898 Eigenvalues --- 0.52126 0.53666 0.54030 0.56308 0.59776 Eigenvalues --- 0.63200 0.64318 1.28428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.99708336D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37215 0.26057 0.26179 0.10549 Iteration 1 RMS(Cart)= 0.04968271 RMS(Int)= 0.00031921 Iteration 2 RMS(Cart)= 0.00078517 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27664 0.00001 0.00204 -0.00206 -0.00003 3.27661 R2 3.24602 0.00032 0.00073 -0.00019 0.00054 3.24656 R3 2.55924 0.00070 0.00131 -0.00071 0.00060 2.55984 R4 2.54296 -0.00135 -0.00327 0.00213 -0.00114 2.54182 R5 2.65564 -0.00083 -0.00291 0.00201 -0.00090 2.65474 R6 1.84142 -0.00027 -0.00231 0.00194 -0.00037 1.84104 R7 2.55644 -0.00092 -0.00012 -0.00074 -0.00086 2.55558 R8 2.53893 0.00102 0.00192 -0.00086 0.00106 2.53999 R9 2.73854 -0.00170 -0.00320 0.00132 -0.00188 2.73665 R10 2.49431 -0.00003 -0.00026 0.00021 -0.00005 2.49426 R11 2.56965 -0.00021 -0.00016 -0.00006 -0.00022 2.56944 R12 2.49921 -0.00214 -0.00225 0.00044 -0.00181 2.49740 R13 2.46228 -0.00039 -0.00115 0.00085 -0.00030 2.46198 R14 2.60811 -0.00058 -0.00046 -0.00005 -0.00051 2.60761 R15 2.19221 -0.00089 -0.00044 0.00013 -0.00031 2.19190 R16 2.04266 -0.00021 -0.00014 -0.00019 -0.00032 2.04234 R17 2.04142 0.00016 0.00031 -0.00013 0.00018 2.04160 R18 2.93735 -0.00087 -0.00038 -0.00066 -0.00105 2.93630 R19 2.05958 0.00045 0.00056 0.00015 0.00071 2.06029 R20 2.05925 0.00073 0.00071 -0.00007 0.00064 2.05989 R21 2.95738 -0.00048 -0.00122 0.00086 -0.00036 2.95702 R22 2.88365 0.00013 0.00097 -0.00114 -0.00018 2.88348 R23 2.90153 0.00022 -0.00013 0.00037 0.00024 2.90177 R24 2.84882 -0.00067 -0.00130 0.00041 -0.00089 2.84793 R25 2.06315 0.00031 0.00061 -0.00038 0.00022 2.06337 R26 2.06366 0.00003 -0.00017 0.00011 -0.00006 2.06360 R27 2.06383 0.00027 0.00023 0.00012 0.00035 2.06418 R28 2.06433 -0.00027 0.00001 -0.00025 -0.00023 2.06410 R29 2.58098 0.00007 0.00014 -0.00006 0.00009 2.58106 R30 2.04062 -0.00010 -0.00007 -0.00007 -0.00014 2.04048 R31 2.78714 -0.00012 -0.00026 0.00020 -0.00006 2.78709 R32 2.71182 0.00059 0.00053 0.00013 0.00067 2.71248 R33 2.64715 -0.00077 -0.00071 -0.00005 -0.00076 2.64639 R34 2.64666 -0.00100 -0.00073 -0.00024 -0.00097 2.64569 R35 2.61838 0.00020 -0.00021 0.00041 0.00020 2.61858 R36 2.04886 0.00017 0.00036 -0.00014 0.00022 2.04908 R37 2.64595 -0.00078 -0.00042 -0.00038 -0.00079 2.64516 R38 2.04809 0.00002 0.00019 -0.00017 0.00002 2.04812 R39 2.64468 -0.00055 -0.00045 -0.00011 -0.00056 2.64412 R40 2.61920 0.00031 -0.00014 0.00044 0.00030 2.61950 R41 2.04840 -0.00005 0.00015 -0.00021 -0.00007 2.04833 R42 2.04751 0.00008 0.00010 -0.00003 0.00007 2.04758 R43 2.63422 -0.00033 -0.00011 -0.00024 -0.00035 2.63387 R44 2.63553 0.00020 -0.00003 0.00026 0.00022 2.63576 R45 2.61770 0.00000 0.00045 -0.00048 -0.00003 2.61767 R46 2.04410 -0.00002 -0.00010 0.00012 0.00002 2.04412 R47 2.61752 -0.00019 0.00030 -0.00047 -0.00017 2.61736 R48 2.62716 0.00020 -0.00010 0.00029 0.00019 2.62735 R49 2.04699 -0.00006 0.00003 -0.00011 -0.00008 2.04692 R50 2.61632 -0.00021 -0.00025 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-0.00018 -0.02740 0.02264 -0.00476 -2.95765 D8 0.00482 0.00007 0.00088 0.00037 0.00125 0.00607 D9 3.08267 0.00004 -0.00316 0.00429 0.00110 3.08377 D10 -0.00656 -0.00004 -0.00060 -0.00038 -0.00098 -0.00755 D11 -3.13512 -0.00019 -0.00445 0.00140 -0.00305 -3.13817 D12 -3.07750 -0.00002 0.00415 -0.00493 -0.00080 -3.07829 D13 0.07713 -0.00017 0.00030 -0.00315 -0.00286 0.07427 D14 -1.58690 -0.00014 -0.01088 0.00858 -0.00231 -1.58921 D15 2.55037 0.00011 -0.00914 0.00867 -0.00048 2.54989 D16 0.50835 -0.00006 -0.01077 0.00921 -0.00156 0.50678 D17 1.47702 -0.00014 -0.01602 0.01359 -0.00243 1.47458 D18 -0.66890 0.00011 -0.01428 0.01368 -0.00060 -0.66951 D19 -2.71092 -0.00006 -0.01591 0.01422 -0.00169 -2.71261 D20 -0.00168 -0.00008 -0.00091 -0.00026 -0.00118 -0.00286 D21 3.13182 0.00001 -0.00038 0.00049 0.00011 3.13193 D22 -0.00208 0.00006 0.00057 0.00005 0.00063 -0.00145 D23 -3.13543 -0.00003 0.00003 -0.00071 -0.00069 -3.13611 D24 0.00510 -0.00002 0.00004 0.00019 0.00023 0.00532 D25 3.13304 0.00014 0.00407 -0.00166 0.00240 3.13544 D26 -0.01475 0.00029 0.00447 0.00101 0.00548 -0.00927 D27 -3.12986 -0.00008 -0.00651 0.00543 -0.00105 -3.13091 D28 0.01814 -0.00008 -0.00260 0.00106 -0.00154 0.01660 D29 -3.13318 -0.00011 -0.00308 0.00048 -0.00260 -3.13578 D30 0.94946 -0.00003 -0.00049 -0.00631 -0.00680 0.94266 D31 3.07425 -0.00027 -0.00369 -0.00313 -0.00682 3.06743 D32 -1.09427 0.00037 -0.00164 -0.00337 -0.00501 -1.09928 D33 3.07726 -0.00015 0.00066 -0.00876 -0.00811 3.06915 D34 -1.08114 -0.00039 -0.00254 -0.00558 -0.00812 -1.08926 D35 1.03353 0.00025 -0.00049 -0.00582 -0.00631 1.02722 D36 -1.11194 -0.00009 0.00052 -0.00773 -0.00720 -1.11914 D37 1.01286 -0.00033 -0.00268 -0.00454 -0.00722 1.00564 D38 3.12752 0.00031 -0.00063 -0.00478 -0.00541 3.12211 D39 -1.07813 0.00077 0.03494 0.00540 0.04034 -1.03779 D40 1.05848 0.00080 0.03200 0.00692 0.03891 1.09739 D41 3.12136 0.00028 0.03133 0.00612 0.03745 -3.12438 D42 3.09101 0.00061 0.03526 0.00459 0.03986 3.13086 D43 -1.05557 0.00064 0.03232 0.00611 0.03843 -1.01714 D44 1.00731 0.00012 0.03165 0.00531 0.03697 1.04427 D45 0.98673 0.00072 0.03481 0.00534 0.04016 1.02689 D46 3.12334 0.00075 0.03188 0.00686 0.03873 -3.12112 D47 -1.09697 0.00023 0.03120 0.00606 0.03727 -1.05970 D48 -0.03541 0.00001 -0.00296 0.02321 0.02025 -0.01516 D49 3.13395 0.00019 -0.00008 0.02691 0.02683 -3.12241 D50 2.03613 0.00042 -0.00096 0.02085 0.01989 2.05601 D51 -1.07769 0.00060 0.00191 0.02455 0.02646 -1.05123 D52 -2.13806 -0.00026 -0.00068 0.02039 0.01971 -2.11835 D53 1.03131 -0.00008 0.00219 0.02409 0.02629 1.05759 D54 1.01896 -0.00038 -0.00837 0.00100 -0.00737 1.01160 D55 3.11565 -0.00042 -0.00790 0.00057 -0.00733 3.10832 D56 -1.07893 -0.00028 -0.00621 -0.00011 -0.00632 -1.08525 D57 -1.12646 0.00004 -0.00250 -0.00311 -0.00561 -1.13208 D58 0.97023 -0.00001 -0.00203 -0.00355 -0.00558 0.96465 D59 3.05883 0.00014 -0.00034 -0.00423 -0.00457 3.05426 D60 3.09343 0.00009 -0.00513 -0.00006 -0.00519 3.08823 D61 -1.09307 0.00004 -0.00467 -0.00050 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-0.00019 -0.01118 D80 3.11361 -0.00006 -0.00241 0.00120 -0.00121 3.11240 D81 -3.13695 0.00003 0.00176 -0.00106 0.00070 -3.13625 D82 -0.00237 0.00006 0.00247 -0.00130 0.00118 -0.00119 D83 0.00708 0.00002 0.00109 -0.00070 0.00038 0.00746 D84 -3.14153 0.00005 0.00180 -0.00095 0.00086 -3.14067 D85 0.00762 -0.00001 0.00004 -0.00032 -0.00028 0.00734 D86 3.13973 -0.00002 -0.00022 -0.00021 -0.00043 3.13930 D87 -3.11724 0.00004 0.00140 -0.00066 0.00074 -3.11649 D88 0.01488 0.00003 0.00114 -0.00055 0.00059 0.01547 D89 3.13732 0.00003 0.00124 -0.00064 0.00059 3.13792 D90 -0.00025 0.00003 0.00095 -0.00039 0.00056 0.00031 D91 0.00521 0.00004 0.00148 -0.00075 0.00073 0.00594 D92 -3.13237 0.00003 0.00120 -0.00049 0.00070 -3.13167 D93 -3.14118 -0.00002 -0.00120 0.00080 -0.00040 -3.14158 D94 0.00406 -0.00004 -0.00158 0.00077 -0.00081 0.00325 D95 -0.00360 -0.00002 -0.00092 0.00055 -0.00037 -0.00397 D96 -3.14155 -0.00004 -0.00130 0.00052 -0.00078 3.14086 D97 0.00013 -0.00001 -0.00011 0.00001 -0.00011 0.00003 D98 -3.13443 -0.00003 -0.00082 0.00024 -0.00057 -3.13501 D99 3.13808 0.00001 0.00027 0.00004 0.00030 3.13838 D100 0.00351 -0.00001 -0.00044 0.00027 -0.00016 0.00334 D101 -3.11025 0.00002 0.00147 0.00049 0.00196 -3.10830 D102 0.02754 0.00000 -0.00112 0.00288 0.00176 0.02930 D103 0.00506 -0.00015 -0.00125 -0.00300 -0.00425 0.00080 D104 -3.14034 -0.00017 -0.00384 -0.00061 -0.00445 3.13839 D105 -0.02028 -0.00004 -0.00326 0.00294 -0.00033 -0.02061 D106 3.10898 -0.00002 -0.00207 0.00003 -0.00205 3.10693 D107 -3.13495 0.00015 -0.00046 0.00654 0.00608 -3.12887 D108 -0.00569 0.00016 0.00073 0.00363 0.00436 -0.00133 D109 3.13783 0.00007 0.00091 0.00089 0.00180 3.13963 D110 -0.00139 0.00004 0.00110 0.00032 0.00141 0.00003 D111 0.00006 0.00009 0.00353 -0.00152 0.00200 0.00207 D112 -3.13915 0.00006 0.00371 -0.00209 0.00162 -3.13754 D113 -3.14121 0.00004 -0.00014 0.00136 0.00122 -3.13999 D114 0.00082 -0.00003 -0.00054 -0.00016 -0.00070 0.00011 D115 -0.00200 0.00007 -0.00033 0.00193 0.00161 -0.00039 D116 3.14002 0.00000 -0.00072 0.00041 -0.00031 3.13971 D117 0.00149 -0.00005 -0.00023 -0.00136 -0.00159 -0.00010 D118 -3.14140 -0.00006 0.00036 -0.00258 -0.00222 3.13956 D119 -3.14053 0.00001 0.00018 0.00017 0.00035 -3.14019 D120 -0.00024 0.00001 0.00077 -0.00105 -0.00028 -0.00053 D121 3.13189 -0.00005 0.00119 -0.00431 -0.00312 3.12877 D122 0.00243 -0.00006 0.00001 -0.00145 -0.00144 0.00099 D123 -0.00842 -0.00004 0.00061 -0.00312 -0.00251 -0.01093 D124 -3.13789 -0.00006 -0.00057 -0.00026 -0.00083 -3.13871 Item Value Threshold Converged? Maximum Force 0.002174 0.000002 NO RMS Force 0.000412 0.000001 NO Maximum Displacement 0.204296 0.000006 NO RMS Displacement 0.049811 0.000004 NO Predicted change in Energy=-1.455651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995115 7.898536 6.662309 2 9 0 -1.995616 10.843856 2.858100 3 9 0 2.379007 9.465219 -0.028949 4 8 0 1.081230 8.392075 4.450133 5 7 0 1.127100 11.160258 5.085282 6 7 0 2.156304 10.893233 5.920930 7 7 0 2.719341 12.531523 4.465996 8 7 0 -0.506049 7.357912 6.488323 9 7 0 3.788613 4.312702 12.002554 10 6 0 3.081702 11.740276 5.510683 11 6 0 1.482944 12.130969 4.226379 12 6 0 -0.097426 10.389241 5.142498 13 6 0 -0.060955 9.165878 4.185197 14 6 0 -1.359919 8.312754 4.368029 15 6 0 -1.370852 7.099322 3.427084 16 6 0 -1.493767 7.850628 5.796229 17 6 0 -2.214366 7.209875 8.028952 18 6 0 -0.891365 6.998286 7.763582 19 6 0 2.994733 4.768396 11.290184 20 6 0 0.108698 6.428483 8.685762 21 6 0 -0.118632 6.394429 10.067175 22 6 0 0.822069 5.847450 10.925100 23 6 0 2.015117 5.331957 10.405265 24 6 0 2.258395 5.368177 9.027843 25 6 0 1.308050 5.913858 8.178978 26 6 0 0.056766 9.656458 2.745143 27 6 0 1.171645 9.321994 1.978452 28 6 0 1.290515 9.803614 0.685116 29 6 0 0.334213 10.619561 0.103677 30 6 0 -0.783155 10.960415 0.857553 31 6 0 -0.900567 10.477702 2.149750 32 1 0 4.050978 11.793695 5.985749 33 1 0 0.818069 12.512890 3.465279 34 1 0 0.923034 7.945266 5.301295 35 1 0 -2.216153 8.949029 4.135144 36 1 0 -2.767021 6.986835 8.929364 37 1 0 -1.028735 6.812055 10.483182 38 1 0 0.640260 5.826432 11.993352 39 1 0 3.183471 4.968852 8.628241 40 1 0 1.490165 5.938132 7.111137 41 1 0 1.941668 8.689740 2.399634 42 1 0 0.461590 10.978980 -0.910165 43 1 0 -1.561950 11.596897 0.455024 44 1 0 -0.937862 11.041265 4.903329 45 1 0 -0.201397 10.049339 6.172962 46 1 0 -0.492387 6.475660 3.605505 47 1 0 -2.268136 6.499019 3.593444 48 1 0 -1.363617 7.423885 2.384172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.913849 0.000000 3 F 8.724025 5.419689 0.000000 4 O 4.664106 4.244146 4.785190 0.000000 5 N 5.488033 3.848611 5.531346 2.840485 0.000000 6 N 6.004579 5.159632 6.122898 3.094321 1.352357 7 N 7.677459 5.259693 5.451842 4.451819 2.190688 8 N 2.553036 5.248727 7.432303 2.782654 4.369616 9 N 9.348550 12.638604 13.164060 9.000571 10.090656 10 C 7.280997 5.798182 6.029692 4.041918 2.082751 11 C 6.625727 3.953382 5.100684 3.767064 1.344105 12 C 4.112181 3.004708 5.807789 2.420180 1.448174 13 C 4.043703 2.884391 4.878734 1.404830 2.489815 14 C 2.847659 3.015041 5.885674 2.443816 3.848116 15 C 3.707243 3.838698 5.621661 2.954749 5.047830 16 C 1.733907 4.224200 7.178996 2.955630 4.281126 17 C 1.718003 6.323873 9.545440 5.006645 5.952824 18 C 2.539491 6.330208 8.803672 4.100332 5.345045 19 C 8.191048 11.528869 12.270372 7.973634 9.101910 20 C 3.986110 7.608239 9.503802 4.768864 6.032437 21 C 4.704211 8.677052 10.844338 6.081235 7.006014 22 C 6.078588 9.898480 11.640597 6.961859 7.900788 23 C 6.760138 10.169892 11.228940 6.760183 7.941026 24 C 6.292680 9.281454 9.941115 5.611158 7.097310 25 C 4.975586 7.970622 9.007173 4.483000 6.093308 26 C 5.267680 2.373804 3.622839 2.356943 2.980483 27 C 6.428580 3.622346 2.346890 2.642373 3.610207 28 C 7.597551 4.074631 1.345071 4.026362 4.607456 29 C 7.842452 3.614590 2.351868 4.940791 5.073206 30 C 6.925538 2.342187 3.608430 4.793635 4.643566 31 C 5.603786 1.354608 4.065398 3.683629 3.632447 32 H 8.079444 6.873549 6.662873 4.769543 3.124283 33 H 6.786282 3.327336 4.892286 4.245033 2.132961 34 H 4.148064 4.784302 5.730761 0.974239 3.228697 35 H 2.845502 2.295614 6.222670 3.358891 4.119422 36 H 2.454132 7.234080 10.624281 6.070192 6.881759 37 H 4.432399 8.679410 11.364721 6.583775 7.258913 38 H 6.777137 10.750591 12.680683 7.979795 8.741175 39 H 7.114974 9.727957 9.788331 5.796073 7.423930 40 H 4.915523 7.369201 8.013190 3.642802 5.613066 41 H 6.570253 4.511387 2.586629 2.243548 3.738942 42 H 8.875827 4.500660 2.597018 5.984048 6.034994 43 H 7.366290 2.555370 4.506599 5.763522 5.372238 44 H 4.147655 2.311011 6.149220 3.361595 2.076375 45 H 3.559533 3.852115 6.742654 2.712894 2.045016 46 H 4.199080 4.679685 5.512860 2.619602 5.172808 47 H 3.450373 4.415043 6.596667 3.941552 5.956540 48 H 4.603209 3.510019 4.898717 3.344079 5.240244 6 7 8 9 10 6 N 0.000000 7 N 2.262264 0.000000 8 N 4.461901 6.423333 0.000000 9 N 9.107907 11.202325 7.623921 0.000000 10 C 1.319903 1.359687 5.747421 9.890044 0.000000 11 C 2.203839 1.321566 5.643985 11.265447 2.087607 12 C 2.437061 3.602945 3.341733 9.954195 3.473861 13 C 3.303446 4.374524 2.961629 9.974145 4.273257 14 C 4.629708 5.869240 2.477189 10.039610 5.725518 15 C 5.749248 6.878795 3.191542 10.388649 6.760553 16 C 4.753526 6.436659 1.302824 8.884758 6.012139 17 C 6.092097 8.084310 2.305168 7.760083 7.410435 18 C 5.277715 7.384307 1.379886 6.861738 6.583866 19 C 8.188131 10.339803 6.482201 1.159903 9.056341 20 C 5.636575 7.865684 2.463836 5.386967 6.865495 21 C 6.527321 8.780161 3.726469 4.831754 7.718927 22 C 7.230618 9.486649 4.871384 3.509522 8.315483 23 C 7.145418 9.359734 5.079685 2.595284 8.133947 24 C 6.339525 8.505083 4.248570 3.507778 7.324745 25 C 5.532855 7.718255 2.869591 4.830801 6.649269 26 C 4.002910 4.279794 4.428485 11.321752 4.597906 27 C 4.356774 4.345609 5.197232 11.507570 4.687544 28 C 5.417620 4.876277 6.548764 12.824781 5.499555 29 C 6.102077 5.326750 7.218595 13.902972 6.167691 30 C 5.855145 5.268465 6.690321 13.758787 6.098928 31 C 4.872261 4.763078 5.358354 12.532892 5.361756 32 H 2.098767 2.151115 6.379283 9.603960 1.080758 33 H 3.231777 2.148632 6.120938 12.204601 3.147164 34 H 3.255060 4.995818 1.948409 8.143337 4.371017 35 H 5.107577 6.107604 3.315655 10.929268 6.144138 36 H 6.967765 8.986957 3.347890 7.718278 8.275877 37 H 6.900336 9.108618 4.065717 5.635787 8.118424 38 H 8.052650 10.292809 5.827932 3.493363 9.108193 39 H 6.594157 8.644866 4.888702 3.490375 7.455314 40 H 5.139393 7.209747 2.527556 5.643656 6.225699 41 H 4.159444 4.431019 4.947976 10.713811 4.503784 42 H 7.038697 6.034147 8.293738 14.907940 6.976521 43 H 6.648059 5.940613 7.448801 14.664020 6.866131 44 H 3.260566 3.973319 4.033083 10.863338 4.124850 45 H 2.516829 4.195912 2.726912 9.100183 3.751882 46 H 5.647275 6.908627 3.014830 9.670357 6.642289 47 H 6.655973 7.875747 3.496137 10.591380 7.730935 48 H 6.077407 6.862398 4.193308 11.346286 6.940256 11 12 13 14 15 11 C 0.000000 12 C 2.523977 0.000000 13 C 3.343214 1.553825 0.000000 14 C 4.762426 2.550586 1.564787 0.000000 15 C 5.839563 3.922732 2.561488 1.535550 0.000000 16 C 5.444865 2.970133 2.525522 1.507061 2.488457 17 C 7.235111 4.787632 4.820537 3.917751 4.679842 18 C 6.670351 4.358784 4.265311 3.671124 4.364096 19 C 10.314568 8.885347 8.896961 8.913007 9.290849 20 C 7.368378 5.318346 5.270408 4.934585 5.503888 21 C 8.341932 6.341247 6.502455 6.140116 6.793801 22 C 9.208270 7.410252 7.564258 7.337164 7.911785 23 C 9.202631 7.598400 7.595938 7.531550 7.955085 24 C 8.330110 6.771771 6.576711 6.593678 6.894693 25 C 7.369266 5.587900 5.329174 5.234127 5.582323 26 C 3.217336 2.511585 1.525871 2.538956 3.007006 27 C 3.611153 3.572219 2.532469 3.624563 3.674656 28 C 4.241952 4.705060 3.805751 4.776118 4.681288 29 C 4.538790 5.062517 4.350650 5.135771 5.132676 30 C 4.225446 4.376896 3.849046 4.434660 4.675032 31 C 3.567466 3.099904 2.562982 3.133491 3.642279 32 H 3.131123 4.460137 5.201480 6.634137 7.614469 33 H 1.080369 2.856760 3.534607 4.816610 5.839481 34 H 4.357643 2.653219 1.924527 2.493574 3.080617 35 H 4.880203 2.752812 2.166659 1.091888 2.153439 36 H 8.163478 5.748343 5.880318 4.954167 5.677765 37 H 8.587605 6.495114 6.792769 6.305306 7.070225 38 H 10.039082 8.264237 8.521202 8.266079 8.890769 39 H 8.576952 7.231550 6.919680 7.069192 7.234141 40 H 6.831772 5.119410 4.624440 4.613724 4.806873 41 H 3.922943 3.817004 2.724966 3.862276 3.815478 42 H 5.362306 6.106965 5.433517 6.187567 6.100928 43 H 4.876447 5.057240 4.698620 5.112536 5.394242 44 H 2.739711 1.090261 2.191290 2.812374 4.231511 45 H 3.310494 1.090045 2.179779 2.759653 4.196436 46 H 6.022453 4.223087 2.785580 2.170016 1.092012 47 H 6.796328 4.716501 3.511974 2.171284 1.092318 48 H 5.801145 4.243223 2.824033 2.173888 1.092273 16 17 18 19 20 16 C 0.000000 17 C 2.432052 0.000000 18 C 2.227073 1.365841 0.000000 19 C 7.735006 6.612954 5.701849 0.000000 20 C 3.597192 2.537440 1.474862 4.227067 0.000000 21 C 4.717254 3.035030 2.503657 3.719244 1.400408 22 C 5.973369 4.411782 3.775643 2.453184 2.420978 23 C 6.316580 5.202112 4.266472 1.435384 2.791683 24 C 5.539368 4.939152 3.765182 2.453593 2.421252 25 C 4.156771 3.756272 2.487160 3.719756 1.400040 26 C 3.869664 6.249995 5.757566 10.273389 6.761174 27 C 4.883110 7.248080 6.566838 10.524602 7.381752 28 C 6.139206 8.540702 7.920552 11.862767 8.763477 29 C 6.588904 8.996177 8.560948 12.901645 9.553438 30 C 5.879309 8.218509 7.962627 12.706429 9.089261 31 C 4.533235 6.853450 6.604660 11.459366 7.754627 32 H 6.806459 8.027492 7.112201 8.866088 7.184507 33 H 5.702157 7.625269 7.197807 11.222486 8.048394 34 H 2.468774 4.221871 3.201824 7.088810 3.797155 35 H 2.118379 4.264551 4.327358 9.789056 5.697913 36 H 3.490536 1.079776 2.208452 6.610049 2.939534 37 H 4.823113 2.754493 2.729428 4.584330 2.161389 38 H 6.859721 5.077330 4.648663 2.675337 3.403700 39 H 6.180735 5.875200 4.633630 2.676143 3.404124 40 H 3.780275 4.022843 2.687248 4.593086 2.151358 41 H 4.903385 7.152051 6.297542 9.773830 6.927371 42 H 7.654132 10.063533 9.638999 13.922524 10.626070 43 H 6.524390 8.777015 8.660943 13.593840 9.861472 44 H 3.359533 5.106714 4.952665 9.777837 6.056388 45 H 2.578077 3.944528 3.509282 8.018077 4.418249 46 H 2.773549 4.803245 4.209743 8.609823 5.115911 47 H 2.697917 4.492431 4.419821 9.483282 5.620144 48 H 3.441102 5.712540 5.416845 10.264691 6.547410 21 22 23 24 25 21 C 0.000000 22 C 1.385691 0.000000 23 C 2.407496 1.399759 0.000000 24 C 2.789921 2.427410 1.399210 0.000000 25 C 2.414883 2.789584 2.407262 1.386180 0.000000 26 C 8.017715 9.055713 9.011877 7.918891 6.715603 27 C 8.698442 9.604019 9.361786 8.155219 7.076759 28 C 10.081233 10.987627 10.723902 9.497946 8.443250 29 C 10.831810 11.836987 11.700723 10.531868 9.396940 30 C 10.300824 11.405029 11.431041 10.357499 9.134776 31 C 8.942604 10.070426 10.155464 9.132056 7.877706 32 H 7.949576 8.377403 8.088938 7.331778 6.848824 33 H 9.049751 10.003851 10.057939 9.168618 8.124423 34 H 5.118962 6.003183 5.837169 4.723529 3.543432 35 H 6.790771 8.059410 8.384586 7.535421 6.163186 36 H 2.942707 4.261775 5.271219 5.280582 4.280252 37 H 1.084325 2.133361 3.385527 3.874018 3.402451 38 H 2.146787 1.083816 2.157952 3.409194 3.873375 39 H 3.873847 3.409357 2.157478 1.083932 2.147575 40 H 3.396263 3.873099 3.390325 2.142145 1.083531 41 H 8.264652 9.056252 8.681604 7.420663 6.442655 42 H 11.910364 12.904885 12.741322 11.553078 10.439562 43 H 11.024622 12.180402 12.290330 11.264334 10.009660 44 H 6.994964 8.144618 8.460945 7.707891 6.485699 45 H 5.341359 6.425432 6.714091 6.009509 4.837844 46 H 6.472981 7.463171 7.337055 6.180216 4.947105 47 H 6.822060 7.982925 8.130756 7.162470 5.844539 48 H 7.851007 8.955994 8.951533 7.841126 6.557268 26 27 28 29 30 26 C 0.000000 27 C 1.393785 0.000000 28 C 2.405723 1.385209 0.000000 29 C 2.825224 2.428941 1.385047 0.000000 30 C 2.443107 2.786051 2.380762 1.390331 0.000000 31 C 1.394783 2.378879 2.720365 2.393997 1.384403 32 H 5.569832 5.518904 6.298991 7.056324 7.096590 33 H 3.042594 3.538006 3.910586 3.888339 3.431375 34 H 3.195702 3.605340 4.989750 5.874845 5.634630 35 H 2.756578 4.033311 4.992968 5.054480 4.103872 36 H 7.303783 8.323535 9.610695 10.035293 9.212991 37 H 8.315419 9.136296 10.503830 11.139518 10.484367 38 H 10.026910 10.620713 12.004874 12.823109 12.344631 39 H 8.146213 8.198597 9.489544 10.616826 10.583787 40 H 5.911217 6.156008 7.501703 8.506263 8.336584 41 H 2.146341 1.081700 2.145760 3.402873 3.867640 42 H 3.908225 3.404980 2.147912 1.083181 2.162073 43 H 3.410307 3.868923 3.377183 2.161959 1.083356 44 H 2.750407 3.995099 4.928565 4.983239 4.049540 45 H 3.459905 4.473052 5.692331 6.119498 5.424212 46 H 3.340550 3.676673 4.773121 5.487985 5.267715 47 H 4.011759 4.733866 5.660629 5.994128 5.440067 48 H 2.670613 3.192957 3.948964 4.277339 3.895452 31 32 33 34 35 31 C 0.000000 32 H 6.400354 0.000000 33 H 2.970912 4.161936 0.000000 34 H 4.435199 5.006288 4.923938 0.000000 35 H 2.830088 7.126976 4.728247 3.495990 0.000000 36 H 7.850667 8.846235 8.558409 5.262887 5.209434 37 H 9.104916 8.417074 9.228281 5.652037 6.802515 38 H 10.995679 9.128665 10.838282 7.025172 8.925309 39 H 9.433856 7.369791 9.442659 5.003717 8.073765 40 H 7.137133 6.489367 7.547942 2.761476 5.626618 41 H 3.367128 5.190756 4.124870 3.164095 4.512949 42 H 3.386714 7.816719 4.650211 6.928101 6.061861 43 H 2.135913 7.882424 3.945272 6.557127 4.580663 44 H 2.810906 5.160068 2.704988 3.634078 2.569355 45 H 4.105919 4.600056 3.799991 2.539936 3.069630 46 H 4.278104 7.388453 6.179410 2.653086 3.060955 47 H 4.447968 8.584167 6.760749 3.897686 2.509720 48 H 3.097606 7.834822 5.641499 3.743023 2.473618 36 37 38 39 40 36 H 0.000000 37 H 2.338063 0.000000 38 H 4.726957 2.457155 0.000000 39 H 6.290571 4.957911 4.304339 0.000000 40 H 4.746510 4.298754 4.956898 2.471516 0.000000 41 H 8.228548 8.814349 10.096119 7.360885 5.474803 42 H 11.098535 12.222630 13.895374 11.597908 9.529397 43 H 9.722104 11.123983 13.087437 11.543461 9.254236 44 H 5.999431 7.002088 8.941665 8.230100 6.067264 45 H 4.853773 5.453669 7.240046 6.580052 4.543521 46 H 5.811947 6.906756 8.488838 6.403927 4.063116 47 H 5.381346 7.007325 8.914572 7.576979 5.178184 48 H 6.708211 8.128988 9.945035 8.105035 5.718018 41 42 43 44 45 41 H 0.000000 42 H 4.287892 0.000000 43 H 4.950598 2.517991 0.000000 44 H 4.482170 5.979887 4.526106 0.000000 45 H 4.547443 7.174571 6.077899 1.771515 0.000000 46 H 3.504412 6.448352 6.107092 4.767341 4.409955 47 H 4.893557 6.914041 6.027997 4.910950 4.850783 48 H 3.539426 5.179067 4.601628 4.428640 4.753809 46 47 48 46 H 0.000000 47 H 1.775944 0.000000 48 H 1.774775 1.770840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323363 0.0728804 0.0654003 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.2866528292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.2442331638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.012296 0.001071 0.004591 Rot= 1.000000 0.000205 -0.000184 0.000152 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1282 223. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2785 370. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99351968 A.U. after 11 cycles NFock= 11 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 -0.000248925 0.000141676 -0.000118194 2 9 -0.000630602 -0.000230738 0.000126965 3 9 -0.000760656 0.000249800 0.000386347 4 8 -0.001391169 -0.000510066 0.001006829 5 7 -0.000787127 -0.001079167 0.000292193 6 7 -0.000075079 0.000112247 -0.000172572 7 7 -0.000685419 -0.000463062 0.000090753 8 7 0.000045938 0.000196720 -0.000498945 9 7 -0.000463890 0.000187054 -0.000221140 10 6 0.000162874 0.000167611 -0.000128815 11 6 0.000758512 0.000724786 0.000106488 12 6 0.000716809 0.000238314 0.000258004 13 6 0.000335434 0.000022701 0.000246117 14 6 0.000502893 0.000135963 0.000068136 15 6 0.000007040 -0.000006751 0.000075852 16 6 0.000363928 -0.000308143 0.000079303 17 6 -0.000040897 0.000145826 0.000095357 18 6 0.000241809 -0.000125078 -0.000270038 19 6 0.000743140 -0.000310837 0.000305313 20 6 0.000117635 -0.000009193 0.000027521 21 6 0.000269246 -0.000193168 -0.000299620 22 6 0.000030291 0.000032915 -0.000560746 23 6 -0.000003262 -0.000044477 0.000210566 24 6 -0.000548446 0.000198288 0.000235665 25 6 -0.000181385 0.000049513 0.000138908 26 6 0.000111284 0.000015918 -0.000272237 27 6 -0.000145692 -0.000193425 -0.000065496 28 6 0.000773551 -0.000217338 -0.000575562 29 6 0.000012296 -0.000007131 0.000038576 30 6 0.000043888 -0.000063505 0.000079606 31 6 0.000333358 0.000037444 -0.000207111 32 1 -0.000006827 0.000012813 -0.000014646 33 1 0.000036804 -0.000044722 -0.000181313 34 1 0.000356650 0.000504903 -0.000373803 35 1 -0.000195488 0.000470944 -0.000255018 36 1 0.000050769 -0.000015944 -0.000007482 37 1 -0.000092554 0.000124529 -0.000046865 38 1 0.000163643 -0.000070244 0.000058970 39 1 0.000055979 -0.000019417 0.000139526 40 1 -0.000115079 0.000107544 -0.000042374 41 1 -0.000040080 0.000144227 0.000050674 42 1 0.000090831 -0.000051166 0.000022480 43 1 -0.000085502 0.000009305 0.000057437 44 1 -0.000009243 -0.000039580 -0.000124595 45 1 0.000108153 -0.000039776 0.000223446 46 1 0.000019473 0.000092240 -0.000014125 47 1 -0.000051218 -0.000112536 0.000018835 48 1 0.000106311 0.000032184 0.000010830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391169 RMS 0.000319260 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 0.001132366 RMS 0.000236975 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= -1.10D-04 DEPred=-1.46D-04 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.5227D-01 4.0379D-01 Trust test= 7.53D-01 RLast= 1.35D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00299 0.00612 0.00716 0.00841 Eigenvalues --- 0.01094 0.01106 0.01293 0.01512 0.01606 Eigenvalues --- 0.01662 0.01701 0.01774 0.01797 0.01955 Eigenvalues --- 0.02046 0.02107 0.02115 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02209 0.02217 Eigenvalues --- 0.02220 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02262 0.02272 0.02279 0.02378 0.02466 Eigenvalues --- 0.02526 0.02560 0.02972 0.04238 0.04499 Eigenvalues --- 0.05051 0.05377 0.05464 0.05596 0.05616 Eigenvalues --- 0.05888 0.06643 0.07822 0.09493 0.12609 Eigenvalues --- 0.15640 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16055 0.16371 0.17296 Eigenvalues --- 0.17559 0.18932 0.20713 0.21991 0.22097 Eigenvalues --- 0.22480 0.22711 0.23089 0.23504 0.23709 Eigenvalues --- 0.23844 0.24200 0.24617 0.24917 0.24994 Eigenvalues --- 0.24997 0.25000 0.25000 0.25031 0.25645 Eigenvalues --- 0.26156 0.26991 0.27944 0.28934 0.29459 Eigenvalues --- 0.30802 0.31034 0.32979 0.34492 0.34542 Eigenvalues --- 0.34623 0.34643 0.34784 0.34946 0.35165 Eigenvalues --- 0.35406 0.35489 0.35504 0.35557 0.35569 Eigenvalues --- 0.35610 0.35749 0.35872 0.35939 0.36043 Eigenvalues --- 0.37474 0.39975 0.40274 0.42001 0.42596 Eigenvalues --- 0.43254 0.43256 0.45219 0.45836 0.46260 Eigenvalues --- 0.46807 0.46892 0.46968 0.47156 0.47552 Eigenvalues --- 0.47936 0.48059 0.48244 0.49932 0.51930 Eigenvalues --- 0.53294 0.53649 0.54052 0.56708 0.59448 Eigenvalues --- 0.62814 0.64416 1.28484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.84090883D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.45138 0.18203 0.10186 0.12920 0.13553 Iteration 1 RMS(Cart)= 0.01569689 RMS(Int)= 0.00005899 Iteration 2 RMS(Cart)= 0.00009836 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27661 0.00002 0.00142 -0.00132 0.00010 3.27671 R2 3.24656 0.00016 0.00032 0.00017 0.00050 3.24705 R3 2.55984 0.00051 0.00069 0.00002 0.00071 2.56055 R4 2.54182 -0.00088 -0.00187 0.00058 -0.00129 2.54053 R5 2.65474 -0.00072 -0.00171 0.00054 -0.00118 2.65357 R6 1.84104 -0.00062 -0.00146 0.00071 -0.00075 1.84029 R7 2.55558 -0.00010 0.00020 -0.00061 -0.00041 2.55517 R8 2.53999 0.00045 0.00100 -0.00012 0.00089 2.54088 R9 2.73665 -0.00081 -0.00145 -0.00036 -0.00181 2.73484 R10 2.49426 0.00004 -0.00017 0.00017 -0.00001 2.49425 R11 2.56944 -0.00023 -0.00002 -0.00028 -0.00030 2.56913 R12 2.49740 -0.00068 -0.00094 -0.00039 -0.00134 2.49606 R13 2.46198 -0.00048 -0.00066 0.00016 -0.00050 2.46148 R14 2.60761 -0.00030 -0.00010 -0.00040 -0.00050 2.60711 R15 2.19190 -0.00053 -0.00019 -0.00013 -0.00032 2.19158 R16 2.04234 -0.00001 0.00001 -0.00017 -0.00016 2.04218 R17 2.04160 0.00009 0.00014 0.00006 0.00020 2.04180 R18 2.93630 -0.00011 0.00031 -0.00094 -0.00062 2.93568 R19 2.06029 0.00001 0.00012 0.00022 0.00034 2.06064 R20 2.05989 0.00021 0.00017 0.00039 0.00056 2.06045 R21 2.95702 -0.00113 -0.00044 -0.00152 -0.00196 2.95506 R22 2.88348 0.00022 0.00057 -0.00030 0.00028 2.88375 R23 2.90177 -0.00006 -0.00021 0.00023 0.00001 2.90178 R24 2.84793 -0.00079 -0.00038 -0.00108 -0.00146 2.84647 R25 2.06337 0.00048 0.00034 0.00035 0.00070 2.06406 R26 2.06360 -0.00004 -0.00012 0.00004 -0.00008 2.06353 R27 2.06418 0.00011 0.00003 0.00026 0.00028 2.06447 R28 2.06410 0.00000 0.00013 -0.00022 -0.00010 2.06400 R29 2.58106 0.00021 0.00004 0.00019 0.00023 2.58130 R30 2.04048 -0.00003 0.00000 -0.00009 -0.00009 2.04039 R31 2.78709 -0.00007 -0.00013 0.00001 -0.00012 2.78696 R32 2.71248 0.00029 0.00011 0.00049 0.00060 2.71309 R33 2.64639 -0.00038 -0.00020 -0.00049 -0.00069 2.64569 R34 2.64569 -0.00046 -0.00012 -0.00073 -0.00085 2.64484 R35 2.61858 0.00002 -0.00022 0.00031 0.00009 2.61867 R36 2.04908 0.00011 0.00016 0.00007 0.00023 2.04931 R37 2.64516 -0.00033 0.00001 -0.00066 -0.00065 2.64451 R38 2.04812 0.00003 0.00012 -0.00007 0.00006 2.04817 R39 2.64412 -0.00027 -0.00011 -0.00039 -0.00049 2.64363 R40 2.61950 0.00007 -0.00021 0.00040 0.00018 2.61968 R41 2.04833 0.00000 0.00013 -0.00015 -0.00002 2.04832 R42 2.04758 0.00002 0.00003 0.00003 0.00006 2.04764 R43 2.63387 -0.00004 0.00003 -0.00022 -0.00019 2.63369 R44 2.63576 0.00000 -0.00015 0.00024 0.00009 2.63585 R45 2.61767 0.00010 0.00032 -0.00023 0.00010 2.61776 R46 2.04412 -0.00009 -0.00006 -0.00004 -0.00010 2.04402 R47 2.61736 -0.00008 0.00030 -0.00041 -0.00011 2.61725 R48 2.62735 0.00008 -0.00014 0.00029 0.00015 2.62749 R49 2.04692 -0.00003 0.00005 -0.00011 -0.00006 2.04685 R50 2.61614 -0.00013 -0.00011 -0.00010 -0.00020 2.61594 R51 2.04725 0.00004 0.00005 0.00005 0.00010 2.04734 A1 1.56356 -0.00039 -0.00030 -0.00061 -0.00091 1.56265 A2 1.86018 0.00023 0.00099 0.00167 0.00266 1.86284 A3 1.91344 -0.00021 -0.00100 0.00122 0.00022 1.91366 A4 2.11061 0.00010 -0.00124 0.00088 -0.00036 2.11025 A5 2.25701 0.00011 0.00204 -0.00190 0.00015 2.25715 A6 1.78729 0.00005 0.00128 -0.00223 -0.00095 1.78634 A7 1.78468 0.00024 0.00123 -0.00162 -0.00040 1.78428 A8 1.95823 -0.00017 -0.00018 -0.00007 -0.00026 1.95797 A9 2.01022 -0.00009 -0.00135 0.00236 0.00101 2.01122 A10 2.12220 0.00006 0.00083 -0.00129 -0.00046 2.12174 A11 2.15075 0.00003 0.00052 -0.00106 -0.00054 2.15020 A12 1.92913 0.00001 -0.00016 0.00028 0.00012 1.92925 A13 2.14427 0.00005 -0.00046 0.00077 0.00031 2.14458 A14 2.20973 -0.00006 0.00063 -0.00103 -0.00040 2.20933 A15 1.95518 -0.00012 -0.00070 0.00043 -0.00027 1.95491 A16 1.90153 0.00011 0.00222 -0.00202 0.00019 1.90173 A17 1.85878 -0.00006 -0.00083 0.00042 -0.00041 1.85836 A18 1.93242 -0.00007 -0.00100 0.00004 -0.00095 1.93147 A19 1.91681 0.00010 0.00040 0.00014 0.00055 1.91736 A20 1.89688 0.00005 -0.00005 0.00101 0.00097 1.89785 A21 1.91406 -0.00039 0.00085 -0.00137 -0.00051 1.91355 A22 1.93113 -0.00013 -0.00170 0.00025 -0.00145 1.92967 A23 1.86748 0.00047 0.00057 0.00084 0.00141 1.86888 A24 1.91535 0.00028 0.00033 -0.00060 -0.00027 1.91508 A25 1.90723 0.00038 0.00010 0.00118 0.00128 1.90851 A26 1.92794 -0.00061 -0.00013 -0.00026 -0.00039 1.92755 A27 1.94459 0.00025 -0.00118 0.00105 -0.00013 1.94445 A28 1.93011 -0.00062 -0.00167 -0.00170 -0.00337 1.92674 A29 1.88424 0.00000 0.00071 -0.00024 0.00047 1.88471 A30 1.91533 0.00005 0.00071 -0.00166 -0.00094 1.91439 A31 1.90097 -0.00006 0.00067 0.00116 0.00183 1.90281 A32 1.88722 0.00040 0.00084 0.00148 0.00232 1.88954 A33 1.92353 -0.00011 -0.00096 0.00012 -0.00084 1.92269 A34 1.92496 0.00012 0.00066 0.00021 0.00087 1.92583 A35 1.92861 -0.00005 -0.00020 0.00016 -0.00004 1.92857 A36 1.89870 0.00001 0.00049 -0.00038 0.00011 1.89882 A37 1.89692 0.00000 -0.00035 -0.00024 -0.00059 1.89634 A38 1.89037 0.00003 0.00038 0.00011 0.00048 1.89085 A39 1.98401 0.00050 0.00014 0.00078 0.00093 1.98494 A40 2.14336 0.00055 -0.00109 0.00186 0.00078 2.14414 A41 2.15563 -0.00105 0.00097 -0.00259 -0.00162 2.15402 A42 1.92596 0.00007 -0.00019 0.00065 0.00046 1.92641 A43 2.11011 0.00001 0.00088 -0.00081 0.00007 2.11018 A44 2.24694 -0.00008 -0.00073 0.00020 -0.00053 2.24641 A45 1.99288 0.00000 0.00055 -0.00075 -0.00020 1.99268 A46 2.08197 -0.00001 -0.00027 0.00025 -0.00002 2.08195 A47 2.20828 0.00001 -0.00027 0.00050 0.00023 2.20851 A48 2.11310 0.00007 0.00027 0.00010 0.00037 2.11347 A49 2.09042 0.00006 -0.00019 0.00033 0.00014 2.09056 A50 2.07967 -0.00013 -0.00009 -0.00043 -0.00052 2.07915 A51 2.10613 0.00009 0.00004 0.00029 0.00032 2.10646 A52 2.10057 -0.00015 -0.00039 -0.00034 -0.00073 2.09984 A53 2.07635 0.00006 0.00034 0.00005 0.00039 2.07673 A54 2.08754 0.00018 0.00033 0.00031 0.00064 2.08819 A55 2.09904 0.00010 0.00043 0.00024 0.00067 2.09971 A56 2.09656 -0.00028 -0.00076 -0.00056 -0.00132 2.09524 A57 2.09131 0.00021 0.00019 0.00039 0.00058 2.09190 A58 2.09256 0.00019 0.00047 0.00033 0.00079 2.09335 A59 2.09931 -0.00040 -0.00066 -0.00072 -0.00138 2.09793 A60 2.08729 0.00028 0.00054 0.00049 0.00103 2.08832 A61 2.09644 -0.00029 -0.00076 -0.00057 -0.00133 2.09511 A62 2.09946 0.00002 0.00022 0.00008 0.00030 2.09975 A63 2.10638 -0.00002 -0.00017 0.00006 -0.00011 2.10627 A64 2.08574 -0.00015 -0.00059 -0.00022 -0.00081 2.08493 A65 2.09105 0.00017 0.00076 0.00015 0.00091 2.09196 A66 2.09867 0.00029 0.00036 -0.00047 -0.00010 2.09857 A67 2.14030 -0.00034 -0.00040 0.00026 -0.00014 2.14016 A68 2.04373 0.00005 0.00006 0.00021 0.00028 2.04401 A69 2.09301 -0.00002 0.00026 -0.00025 0.00000 2.09302 A70 2.08920 -0.00005 -0.00059 0.00020 -0.00039 2.08881 A71 2.10097 0.00006 0.00032 0.00006 0.00038 2.10134 A72 2.06876 0.00015 0.00074 -0.00025 0.00050 2.06926 A73 2.07612 -0.00009 0.00000 -0.00024 -0.00024 2.07588 A74 2.13830 -0.00006 -0.00074 0.00048 -0.00026 2.13804 A75 2.06201 0.00005 0.00056 -0.00034 0.00022 2.06223 A76 2.10274 -0.00013 -0.00105 0.00038 -0.00067 2.10207 A77 2.11844 0.00008 0.00049 -0.00004 0.00045 2.11889 A78 2.08150 0.00000 -0.00016 0.00019 0.00003 2.08153 A79 2.11800 0.00009 0.00056 -0.00011 0.00046 2.11846 A80 2.08368 -0.00009 -0.00040 -0.00008 -0.00048 2.08320 A81 2.08379 0.00000 0.00010 0.00029 0.00039 2.08418 A82 2.05150 0.00003 -0.00011 0.00003 -0.00008 2.05142 A83 2.14782 -0.00003 0.00002 -0.00029 -0.00027 2.14755 A84 3.14463 -0.00031 -0.00253 -0.00326 -0.00578 3.13885 A85 3.14109 0.00009 0.00153 -0.00157 -0.00003 3.14106 D1 0.00019 0.00002 0.00081 -0.00342 -0.00262 -0.00243 D2 3.12199 0.00007 0.00366 -0.00096 0.00271 3.12470 D3 0.00893 -0.00005 -0.00119 0.00262 0.00143 0.01036 D4 -3.11370 0.00000 0.00058 0.00096 0.00154 -3.11216 D5 1.25880 -0.00038 -0.01976 0.01060 -0.00916 1.24964 D6 -0.85649 -0.00039 -0.01964 0.01209 -0.00755 -0.86404 D7 -2.95765 0.00013 -0.01886 0.01175 -0.00711 -2.96476 D8 0.00607 -0.00001 0.00003 0.00030 0.00033 0.00640 D9 3.08377 0.00001 -0.00263 0.00315 0.00051 3.08428 D10 -0.00755 0.00002 -0.00008 0.00007 -0.00001 -0.00756 D11 -3.13817 -0.00008 -0.00175 -0.00103 -0.00277 -3.14094 D12 -3.07829 0.00000 0.00306 -0.00324 -0.00019 -3.07848 D13 0.07427 -0.00010 0.00140 -0.00434 -0.00294 0.07133 D14 -1.58921 -0.00005 -0.00654 0.00453 -0.00201 -1.59122 D15 2.54989 0.00005 -0.00636 0.00561 -0.00075 2.54914 D16 0.50678 -0.00003 -0.00698 0.00522 -0.00176 0.50502 D17 1.47458 -0.00003 -0.00996 0.00816 -0.00180 1.47279 D18 -0.66951 0.00006 -0.00978 0.00924 -0.00054 -0.67004 D19 -2.71261 -0.00001 -0.01040 0.00885 -0.00155 -2.71416 D20 -0.00286 0.00000 0.00004 -0.00060 -0.00056 -0.00342 D21 3.13193 0.00000 -0.00031 0.00038 0.00007 3.13200 D22 -0.00145 0.00001 -0.00009 0.00064 0.00056 -0.00089 D23 -3.13611 0.00001 0.00026 -0.00035 -0.00009 -3.13620 D24 0.00532 -0.00002 0.00010 -0.00041 -0.00031 0.00502 D25 3.13544 0.00009 0.00184 0.00075 0.00258 3.13802 D26 -0.00927 0.00001 -0.00019 0.00322 0.00303 -0.00623 D27 -3.13091 -0.00006 -0.00305 0.00068 -0.00235 -3.13327 D28 0.01660 -0.00005 -0.00076 -0.00115 -0.00192 0.01468 D29 -3.13578 -0.00002 -0.00069 -0.00107 -0.00177 -3.13755 D30 0.94266 0.00023 -0.00030 -0.00133 -0.00163 0.94103 D31 3.06743 0.00000 -0.00165 -0.00229 -0.00394 3.06350 D32 -1.09928 -0.00033 -0.00153 -0.00224 -0.00377 -1.10305 D33 3.06915 0.00024 0.00134 -0.00359 -0.00225 3.06690 D34 -1.08926 0.00001 0.00000 -0.00456 -0.00456 -1.09382 D35 1.02722 -0.00033 0.00011 -0.00451 -0.00440 1.02282 D36 -1.11914 0.00031 0.00091 -0.00221 -0.00130 -1.12044 D37 1.00564 0.00008 -0.00043 -0.00318 -0.00361 1.00203 D38 3.12211 -0.00025 -0.00032 -0.00313 -0.00345 3.11867 D39 -1.03779 -0.00021 -0.00187 -0.00187 -0.00373 -1.04152 D40 1.09739 -0.00042 -0.00293 -0.00445 -0.00738 1.09001 D41 -3.12438 -0.00028 -0.00244 -0.00377 -0.00620 -3.13058 D42 3.13086 0.00018 -0.00205 0.00008 -0.00197 3.12889 D43 -1.01714 -0.00003 -0.00311 -0.00251 -0.00562 -1.02277 D44 1.04427 0.00011 -0.00263 -0.00182 -0.00445 1.03983 D45 1.02689 -0.00008 -0.00231 -0.00083 -0.00314 1.02375 D46 -3.12112 -0.00029 -0.00337 -0.00342 -0.00679 -3.12791 D47 -1.05970 -0.00016 -0.00288 -0.00273 -0.00562 -1.06532 D48 -0.01516 -0.00027 -0.01257 -0.00370 -0.01627 -0.03143 D49 -3.12241 -0.00042 -0.01367 -0.00386 -0.01753 -3.13994 D50 2.05601 -0.00026 -0.01118 -0.00421 -0.01539 2.04062 D51 -1.05123 -0.00041 -0.01228 -0.00437 -0.01665 -1.06788 D52 -2.11835 -0.00005 -0.01079 -0.00436 -0.01515 -2.13350 D53 1.05759 -0.00020 -0.01189 -0.00453 -0.01641 1.04118 D54 1.01160 -0.00028 -0.00160 -0.00402 -0.00562 1.00597 D55 3.10832 -0.00026 -0.00119 -0.00428 -0.00547 3.10286 D56 -1.08525 -0.00018 -0.00043 -0.00390 -0.00433 -1.08958 D57 -1.13208 0.00032 0.00082 -0.00141 -0.00060 -1.13267 D58 0.96465 0.00033 0.00123 -0.00167 -0.00044 0.96421 D59 3.05426 0.00042 0.00200 -0.00130 0.00070 3.05495 D60 3.08823 -0.00016 -0.00102 -0.00293 -0.00395 3.08428 D61 -1.09823 -0.00015 -0.00060 -0.00319 -0.00379 -1.10202 D62 0.99138 -0.00006 0.00016 -0.00282 -0.00266 0.98873 D63 2.38388 -0.00010 -0.00180 -0.00279 -0.00459 2.37930 D64 -0.77944 -0.00003 0.00132 -0.00004 0.00128 -0.77816 D65 -1.74709 -0.00017 -0.00392 -0.00375 -0.00766 -1.75476 D66 1.37276 -0.00010 -0.00080 -0.00100 -0.00179 1.37097 D67 0.32429 0.00001 -0.00220 -0.00242 -0.00462 0.31967 D68 -2.83904 0.00008 0.00092 0.00033 0.00125 -2.83779 D69 -0.01612 0.00006 0.00135 -0.00143 -0.00008 -0.01621 D70 3.13718 0.00003 0.00127 -0.00152 -0.00024 3.13694 D71 3.10460 0.00001 -0.00057 0.00038 -0.00019 3.10442 D72 -0.02528 -0.00002 -0.00064 0.00030 -0.00034 -0.02563 D73 2.82898 0.00000 -0.00186 0.00237 0.00051 2.82949 D74 -0.31046 0.00000 -0.00224 0.00245 0.00020 -0.31025 D75 -0.32486 0.00003 -0.00177 0.00245 0.00068 -0.32418 D76 2.81889 0.00002 -0.00216 0.00253 0.00037 2.81926 D77 3.13255 -0.00002 -0.00102 0.00038 -0.00064 3.13191 D78 -0.02705 -0.00004 -0.00157 -0.00002 -0.00159 -0.02864 D79 -0.01118 -0.00001 -0.00064 0.00030 -0.00033 -0.01152 D80 3.11240 -0.00003 -0.00119 -0.00009 -0.00128 3.11112 D81 -3.13625 0.00002 0.00096 -0.00019 0.00077 -3.13548 D82 -0.00119 0.00003 0.00124 0.00000 0.00124 0.00005 D83 0.00746 0.00001 0.00058 -0.00012 0.00046 0.00793 D84 -3.14067 0.00003 0.00086 0.00008 0.00094 -3.13973 D85 0.00734 0.00000 0.00014 -0.00028 -0.00013 0.00720 D86 3.13930 -0.00001 0.00000 -0.00035 -0.00035 3.13895 D87 -3.11649 0.00002 0.00070 0.00012 0.00082 -3.11568 D88 0.01547 0.00002 0.00056 0.00004 0.00060 0.01607 D89 3.13792 0.00001 0.00058 -0.00013 0.00046 3.13837 D90 0.00031 0.00001 0.00041 0.00007 0.00048 0.00079 D91 0.00594 0.00001 0.00072 -0.00006 0.00066 0.00660 D92 -3.13167 0.00002 0.00055 0.00014 0.00069 -3.13098 D93 -3.14158 0.00000 -0.00064 0.00031 -0.00033 3.14128 D94 0.00325 -0.00002 -0.00076 0.00001 -0.00075 0.00251 D95 -0.00397 -0.00001 -0.00047 0.00012 -0.00035 -0.00432 D96 3.14086 -0.00002 -0.00059 -0.00019 -0.00077 3.14009 D97 0.00003 0.00000 -0.00003 -0.00009 -0.00012 -0.00010 D98 -3.13501 -0.00002 -0.00031 -0.00029 -0.00060 -3.13560 D99 3.13838 0.00001 0.00008 0.00021 0.00029 3.13867 D100 0.00334 0.00000 -0.00019 0.00002 -0.00018 0.00317 D101 -3.10830 -0.00003 0.00020 -0.00064 -0.00043 -3.10873 D102 0.02930 -0.00012 -0.00172 -0.00067 -0.00240 0.02690 D103 0.00080 0.00010 0.00123 -0.00048 0.00075 0.00155 D104 3.13839 0.00001 -0.00069 -0.00052 -0.00121 3.13718 D105 -0.02061 -0.00020 -0.00209 -0.00114 -0.00322 -0.02383 D106 3.10693 0.00006 -0.00057 0.00142 0.00085 3.10778 D107 -3.12887 -0.00035 -0.00315 -0.00128 -0.00444 -3.13331 D108 -0.00133 -0.00009 -0.00164 0.00127 -0.00037 -0.00170 D109 3.13963 -0.00003 -0.00021 0.00018 -0.00003 3.13960 D110 0.00003 -0.00004 0.00005 -0.00052 -0.00047 -0.00045 D111 0.00207 0.00006 0.00173 0.00022 0.00195 0.00401 D112 -3.13754 0.00005 0.00199 -0.00049 0.00151 -3.13603 D113 -3.13999 -0.00005 -0.00074 0.00006 -0.00068 -3.14066 D114 0.00011 0.00001 -0.00012 -0.00002 -0.00014 -0.00002 D115 -0.00039 -0.00004 -0.00100 0.00076 -0.00023 -0.00063 D116 3.13971 0.00002 -0.00038 0.00068 0.00030 3.14001 D117 -0.00010 0.00006 0.00062 0.00000 0.00062 0.00052 D118 3.13956 0.00012 0.00130 0.00023 0.00153 3.14109 D119 -3.14019 0.00000 -0.00001 0.00009 0.00008 -3.14011 D120 -0.00053 0.00005 0.00068 0.00031 0.00099 0.00046 D121 3.12877 0.00026 0.00221 0.00147 0.00368 3.13244 D122 0.00099 0.00000 0.00072 -0.00104 -0.00033 0.00066 D123 -0.01093 0.00020 0.00154 0.00125 0.00278 -0.00815 D124 -3.13871 -0.00005 0.00004 -0.00126 -0.00122 -3.13993 Item Value Threshold Converged? Maximum Force 0.001132 0.000002 NO RMS Force 0.000237 0.000001 NO Maximum Displacement 0.070440 0.000006 NO RMS Displacement 0.015706 0.000004 NO Predicted change in Energy=-3.895077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996999 7.913396 6.669489 2 9 0 -2.015427 10.811303 2.834712 3 9 0 2.403676 9.478669 -0.005876 4 8 0 1.069827 8.392723 4.462035 5 7 0 1.122072 11.159099 5.092057 6 7 0 2.143238 10.890512 5.936665 7 7 0 2.724653 12.521111 4.479411 8 7 0 -0.510085 7.363749 6.484676 9 7 0 3.794939 4.304854 11.985968 10 6 0 3.074834 11.732465 5.529994 11 6 0 1.489038 12.125264 4.231973 12 6 0 -0.105506 10.394316 5.142945 13 6 0 -0.067970 9.168960 4.188775 14 6 0 -1.368526 8.319622 4.369024 15 6 0 -1.379902 7.105545 3.428905 16 6 0 -1.499846 7.857235 5.796561 17 6 0 -2.211822 7.222513 8.032798 18 6 0 -0.890641 7.006149 7.761646 19 6 0 3.003783 4.762276 11.271955 20 6 0 0.111756 6.433592 8.679474 21 6 0 -0.109046 6.400249 10.061592 22 6 0 0.833555 5.849941 10.915369 23 6 0 2.022315 5.329904 10.391180 24 6 0 2.258777 5.365988 9.012832 25 6 0 1.306843 5.915112 8.167819 26 6 0 0.056153 9.654204 2.747296 27 6 0 1.181656 9.329936 1.992009 28 6 0 1.305648 9.806409 0.697194 29 6 0 0.343817 10.606744 0.103446 30 6 0 -0.784668 10.936620 0.845698 31 6 0 -0.906927 10.459501 2.139409 32 1 0 4.040622 11.783614 6.012170 33 1 0 0.832824 12.505741 3.462531 34 1 0 0.911343 7.954184 5.316981 35 1 0 -2.223427 8.958296 4.136081 36 1 0 -2.760774 7.001548 8.935923 37 1 0 -1.015605 6.822111 10.481369 38 1 0 0.657245 5.829611 11.984586 39 1 0 3.181060 4.963706 8.609780 40 1 0 1.484059 5.939755 7.099129 41 1 0 1.956495 8.711125 2.424045 42 1 0 0.475695 10.962106 -0.911216 43 1 0 -1.569077 11.559622 0.432973 44 1 0 -0.941497 11.049261 4.895500 45 1 0 -0.217569 10.057602 6.173920 46 1 0 -0.500114 6.483627 3.606649 47 1 0 -2.276078 6.503707 3.596677 48 1 0 -1.373781 7.429429 2.385829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905799 0.000000 3 F 8.727994 5.419717 0.000000 4 O 4.652062 4.244586 4.787553 0.000000 5 N 5.476279 3.880783 5.518631 2.837692 0.000000 6 N 5.985173 5.188726 6.113503 3.092846 1.352139 7 N 7.665820 5.300645 5.429299 4.447735 2.190589 8 N 2.553627 5.241557 7.422275 2.765137 4.359817 9 N 9.349703 12.642774 13.134242 8.985904 10.082207 10 C 7.262981 5.832996 6.014641 4.039117 2.081781 11 C 6.618599 3.995010 5.079409 3.763048 1.344575 12 C 4.104392 3.024833 5.800411 2.418971 1.447215 13 C 4.038514 2.885025 4.878530 1.404207 2.488529 14 C 2.847645 2.996844 5.891745 2.441221 3.845580 15 C 3.710662 3.806521 5.634262 2.953872 5.045518 16 C 1.733963 4.214842 7.178775 2.944643 4.274703 17 C 1.718265 6.319659 9.540092 4.988883 5.937973 18 C 2.540207 6.326059 8.792058 4.080864 5.331484 19 C 8.192779 11.531273 12.239034 7.955836 9.091277 20 C 3.986755 7.605952 9.484762 4.747935 6.018365 21 C 4.704918 8.678680 10.823325 6.059268 6.989892 22 C 6.079350 9.900952 11.614928 6.940251 7.885516 23 C 6.761577 10.171003 11.200735 6.741131 7.929102 24 C 6.293149 9.278440 9.913236 5.593253 7.086939 25 C 4.976062 7.965690 8.983946 4.464030 6.082258 26 C 5.266474 2.374440 3.622380 2.357796 2.983085 27 C 6.430129 3.622974 2.346700 2.644221 3.599957 28 C 7.600301 4.075333 1.344391 4.028418 4.601989 29 C 7.843985 3.614927 2.351068 4.942296 5.079077 30 C 6.924654 2.342360 3.607816 4.794628 4.660120 31 C 5.601132 1.354985 4.065018 3.684253 3.650262 32 H 8.058459 6.907775 6.649003 4.767250 3.123228 33 H 6.785408 3.373101 4.864215 4.239351 2.133650 34 H 4.135950 4.784431 5.734451 0.973841 3.219702 35 H 2.847523 2.273865 6.231909 3.357327 4.117013 36 H 2.454382 7.231497 10.619013 6.051821 6.865641 37 H 4.432523 8.682434 11.345973 6.561115 7.240429 38 H 6.778342 10.755493 12.654518 7.957923 8.725048 39 H 7.115745 9.723646 9.758010 5.780938 7.415977 40 H 4.915255 7.359595 7.990664 3.625314 5.603653 41 H 6.572464 4.511714 2.587201 2.245210 3.715795 42 H 8.878137 4.501156 2.595638 5.985529 6.041184 43 H 7.363970 2.554909 4.506187 5.764235 5.395347 44 H 4.147985 2.335979 6.138439 3.360136 2.075818 45 H 3.545200 3.866609 6.737653 2.712888 2.044104 46 H 4.202340 4.649822 5.518389 2.615540 5.167008 47 H 3.456750 4.382227 6.612782 3.938566 5.954516 48 H 4.606387 3.471351 4.918213 3.348102 5.240553 6 7 8 9 10 6 N 0.000000 7 N 2.262849 0.000000 8 N 4.447302 6.409603 0.000000 9 N 9.093574 11.180376 7.625896 0.000000 10 C 1.319900 1.359527 5.731382 9.867500 0.000000 11 C 2.204215 1.320858 5.634109 11.251686 2.086600 12 C 2.435785 3.601852 3.338901 9.956002 3.472033 13 C 3.302771 4.372657 2.953881 9.968842 4.271726 14 C 4.625954 5.866755 2.475196 10.039799 5.721782 15 C 5.746942 6.875994 3.187630 10.384901 6.757783 16 C 4.742621 6.429076 1.302558 8.886108 6.001346 17 C 6.067498 8.066628 2.304894 7.760249 7.385961 18 C 5.255783 7.366019 1.379621 6.862693 6.560741 19 C 8.170749 10.315818 6.483283 1.159732 9.030986 20 C 5.613739 7.843830 2.463537 5.387974 6.839380 21 C 6.500021 8.755316 3.726056 4.830632 7.687978 22 C 7.204868 9.460567 4.871142 3.507602 8.284304 23 C 7.125847 9.335725 5.080388 2.595434 8.107510 24 C 6.324281 8.483203 4.248437 3.510746 7.302612 25 C 5.516540 7.697647 2.869277 4.833406 6.627633 26 C 4.007050 4.282554 4.419821 11.311372 4.601631 27 C 4.349752 4.330312 5.187671 11.487381 4.676922 28 C 5.415616 4.867068 6.538993 12.802348 5.495058 29 C 6.111046 5.336877 7.208763 13.885907 6.178440 30 C 5.873048 5.294319 6.681233 13.749863 6.121417 31 C 4.889624 4.786880 5.350001 12.527648 5.382465 32 H 2.098427 2.150587 6.361399 9.574888 1.080674 33 H 3.232257 2.147859 6.113660 12.193345 3.146262 34 H 3.244009 4.984620 1.931989 8.130690 4.359068 35 H 5.103266 6.106966 3.315723 10.931422 6.140894 36 H 6.940383 8.967496 3.347447 7.717014 8.248408 37 H 6.869099 9.082491 4.064785 5.633980 8.084515 38 H 8.024852 10.265379 5.827971 3.488554 9.074700 39 H 6.584046 8.624537 4.888847 3.494221 7.437236 40 H 5.127947 7.191401 2.526247 5.647501 6.208723 41 H 4.138007 4.396657 4.938438 10.687632 4.475053 42 H 7.048354 6.045425 8.283668 14.888712 6.988430 43 H 6.672301 5.977812 7.439753 14.658650 6.897492 44 H 3.259573 3.972422 4.036657 10.871780 4.123138 45 H 2.514644 4.194867 2.727449 9.109020 3.749629 46 H 5.642422 6.900149 3.009611 9.664757 6.635497 47 H 6.652063 7.873734 3.492698 10.586425 7.727217 48 H 6.079223 6.863342 4.189371 11.342015 6.942050 11 12 13 14 15 11 C 0.000000 12 C 2.523613 0.000000 13 C 3.341537 1.553495 0.000000 14 C 4.761025 2.549221 1.563749 0.000000 15 C 5.837235 3.921483 2.560517 1.535557 0.000000 16 C 5.440352 2.967857 2.521084 1.506289 2.487010 17 C 7.223545 4.779974 4.812616 3.916380 4.679915 18 C 6.657838 4.353585 4.256753 3.669260 4.361410 19 C 10.298999 8.885511 8.889655 8.911915 9.285527 20 C 7.353387 5.314280 5.261266 4.932375 5.499549 21 C 8.325511 6.336061 6.492875 6.138046 6.790070 22 C 9.191144 7.406353 7.554847 7.335061 7.907154 23 C 9.186791 7.597358 7.587981 7.530111 7.949921 24 C 8.314861 6.771258 6.568704 6.591375 6.888126 25 C 7.354595 5.586400 5.320755 5.231645 5.576113 26 C 3.219248 2.512575 1.526017 2.537877 3.003749 27 C 3.595244 3.566243 2.532441 3.629650 3.684313 28 C 4.231475 4.701244 3.805825 4.779548 4.687120 29 C 4.545566 5.063948 4.350483 5.134024 5.127210 30 C 4.248467 4.384254 3.848953 4.427572 4.658798 31 C 3.590855 3.109301 2.563054 3.124634 3.624297 32 H 3.129921 4.458259 5.200164 6.630086 7.611810 33 H 1.080472 2.856986 3.531709 4.815731 5.836043 34 H 4.348434 2.649248 1.925509 2.495991 3.087851 35 H 4.880705 2.749822 2.166369 1.092256 2.155068 36 H 8.151104 5.740034 5.872332 4.953002 5.678456 37 H 8.570392 6.487503 6.782511 6.303004 7.067552 38 H 10.021483 8.259925 8.511866 8.264422 8.886937 39 H 8.562479 7.232703 6.912716 7.067172 7.227124 40 H 6.817707 5.118250 4.615920 4.610258 4.799154 41 H 3.891461 3.804918 2.724398 3.871948 3.836558 42 H 5.369562 6.108440 5.433309 6.185855 6.095322 43 H 4.909625 5.067920 4.698365 5.101992 5.371238 44 H 2.739626 1.090442 2.190444 2.812554 4.230366 45 H 3.310421 1.090341 2.180107 2.757340 4.195326 46 H 6.014634 4.220120 2.781480 2.169386 1.091971 47 H 6.795704 4.715841 3.511395 2.172031 1.092468 48 H 5.801279 4.242730 2.825194 2.173829 1.092221 16 17 18 19 20 16 C 0.000000 17 C 2.431160 0.000000 18 C 2.226441 1.365963 0.000000 19 C 7.735721 6.614184 5.702961 0.000000 20 C 3.596555 2.537636 1.474798 4.228247 0.000000 21 C 4.716739 3.035422 2.503549 3.719897 1.400041 22 C 5.972955 4.412198 3.775664 2.453580 2.420923 23 C 6.316925 5.203061 4.267265 1.435704 2.792543 24 C 5.538769 4.938968 3.764894 2.454208 2.420869 25 C 4.155985 3.756133 2.486821 3.720791 1.399588 26 C 3.866296 6.244467 5.749115 10.261057 6.750272 27 C 4.881999 7.242103 6.556151 10.502431 7.365846 28 C 6.137884 8.535819 7.910223 11.838602 8.747461 29 C 6.585625 8.992160 8.551971 12.882888 9.540300 30 C 5.874107 8.214972 7.955512 12.695736 9.080137 31 C 4.527483 6.849298 6.598140 11.452310 7.747136 32 H 6.794094 7.998726 7.085350 8.834000 7.153547 33 H 5.700671 7.620348 7.190148 11.209880 8.037875 34 H 2.460331 4.202995 3.181557 7.073068 3.775964 35 H 2.119693 4.265850 4.328039 9.790352 5.698213 36 H 3.489661 1.079726 2.208244 6.610711 2.939348 37 H 4.822178 2.754407 2.728806 4.585131 2.160721 38 H 6.859734 5.078223 4.649023 2.674563 3.403838 39 H 6.180420 5.875227 4.633536 2.675663 3.403829 40 H 3.778505 4.022032 2.686136 4.594398 2.150484 41 H 4.904007 7.144855 6.285150 9.745549 6.908011 42 H 7.650964 10.059955 9.629901 13.901754 10.612315 43 H 6.517709 8.773880 8.654700 13.586702 9.854246 44 H 3.363435 5.108852 4.956222 9.785223 6.060710 45 H 2.574539 3.933218 3.505035 8.025431 4.418112 46 H 2.771638 4.802780 4.205894 8.602166 5.109838 47 H 2.697047 4.494439 4.418014 9.477309 5.616181 48 H 3.439768 5.712564 5.414056 10.258655 6.542819 21 22 23 24 25 21 C 0.000000 22 C 1.385739 0.000000 23 C 2.407689 1.399415 0.000000 24 C 2.788580 2.425926 1.398949 0.000000 25 C 2.413810 2.788778 2.407841 1.386276 0.000000 26 C 8.007149 9.044014 8.999684 7.905523 6.702769 27 C 8.681426 9.584253 9.340933 8.134189 7.058139 28 C 10.064554 10.967571 10.701685 9.475000 8.423327 29 C 10.819629 11.822213 11.683316 10.512362 9.379390 30 C 10.294068 11.396984 11.420623 10.343915 9.121591 31 C 8.937289 10.064532 10.148150 9.121924 7.867273 32 H 7.911901 8.338772 8.056032 7.305126 6.823466 33 H 9.039456 9.992221 10.045581 9.155067 8.111771 34 H 5.095806 5.981291 5.819673 4.708891 3.527253 35 H 6.791605 8.060134 8.385571 7.535087 6.162686 36 H 2.942848 4.261879 5.271632 5.279854 4.279701 37 H 1.084449 2.133744 3.385819 3.872786 3.401313 38 H 2.147262 1.083846 2.156865 3.407517 3.872596 39 H 3.872494 3.407628 2.156427 1.083923 2.147834 40 H 3.395030 3.872326 3.391052 2.142815 1.083564 41 H 8.242496 9.030502 8.655185 7.395501 6.421112 42 H 11.897688 12.889159 12.722338 11.531810 10.420741 43 H 11.020940 12.175949 12.283052 11.252891 9.997963 44 H 6.999629 8.150005 8.467451 7.713221 6.490193 45 H 5.338727 6.425778 6.719635 6.016889 4.843521 46 H 6.467316 7.456382 7.329637 6.171500 4.938885 47 H 6.819227 7.978752 8.125223 7.155001 5.837731 48 H 7.847044 8.950987 8.945787 7.833929 6.550597 26 27 28 29 30 26 C 0.000000 27 C 1.393687 0.000000 28 C 2.405686 1.385261 0.000000 29 C 2.824894 2.428762 1.384988 0.000000 30 C 2.442877 2.786017 2.380935 1.390408 0.000000 31 C 1.394831 2.379038 2.720662 2.393990 1.384297 32 H 5.574026 5.509620 6.295903 7.068551 7.119919 33 H 3.040730 3.517080 3.893205 3.889572 3.453438 34 H 3.197608 3.608490 4.992860 5.876999 5.635934 35 H 2.758532 4.041009 4.999961 5.056706 4.100051 36 H 7.298682 8.317576 9.606231 10.032376 9.210946 37 H 8.305739 9.120657 10.489249 11.129815 10.479918 38 H 10.015805 10.600890 11.985014 12.809400 12.338374 39 H 8.132314 8.176581 9.464564 10.594883 10.568050 40 H 5.896990 6.137381 7.481151 8.486491 8.319927 41 H 2.145971 1.081646 2.145988 3.402834 3.867555 42 H 3.907855 3.404567 2.147426 1.083149 2.162385 43 H 3.409997 3.868930 3.377516 2.162343 1.083407 44 H 2.748867 3.986743 4.921394 4.981129 4.054403 45 H 3.461127 4.469419 5.690151 6.121059 5.429937 46 H 3.331739 3.679251 4.771434 5.475833 5.247187 47 H 4.010783 4.745361 5.669533 5.991780 5.426132 48 H 2.669268 3.208937 3.959906 4.272557 3.875493 31 32 33 34 35 31 C 0.000000 32 H 6.421043 0.000000 33 H 2.994075 4.160780 0.000000 34 H 4.436179 4.994016 4.915467 0.000000 35 H 2.823737 7.123232 4.730614 3.497078 0.000000 36 H 7.847725 8.813368 8.553835 5.242966 5.211149 37 H 9.101138 8.375899 9.218700 5.627222 6.803293 38 H 10.991361 9.086646 10.827140 7.002523 8.926700 39 H 9.422373 7.348304 9.428186 4.993706 8.073365 40 H 7.123464 6.470562 7.533998 2.749905 5.624651 41 H 3.367050 5.163179 4.091479 3.167709 4.523706 42 H 3.386822 7.830508 4.651883 6.930211 6.064299 43 H 2.135564 7.914943 3.980263 6.557835 4.572536 44 H 2.818697 5.158269 2.706095 3.631827 2.567528 45 H 4.112665 4.597550 3.801097 2.536366 3.063451 46 H 4.257448 7.382051 6.169551 2.660825 3.061714 47 H 4.432438 8.579785 6.760745 3.901664 2.513709 48 H 3.075712 7.837412 5.638912 3.753507 2.474412 36 37 38 39 40 36 H 0.000000 37 H 2.337995 0.000000 38 H 4.727646 2.458280 0.000000 39 H 6.290037 4.956664 4.302179 0.000000 40 H 4.745505 4.297258 4.956152 2.472762 0.000000 41 H 8.220695 8.793306 10.069514 7.335260 5.455282 42 H 11.096255 12.212884 13.880820 11.573641 9.508230 43 H 9.720922 11.122977 13.085461 11.529531 9.238083 44 H 6.001563 7.005443 8.947394 8.235615 6.070120 45 H 4.841076 5.446043 7.239133 6.590287 4.550628 46 H 5.812055 6.902325 8.482750 6.394727 4.053413 47 H 5.384266 7.006366 8.911554 7.568564 5.169510 48 H 6.708991 8.126186 9.940856 8.097156 5.709779 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950552 2.518920 0.000000 44 H 4.469154 5.977791 4.535248 0.000000 45 H 4.538846 7.176203 6.086140 1.772517 0.000000 46 H 3.520686 6.435843 6.081170 4.764554 4.409537 47 H 4.915530 6.911633 6.005926 4.912241 4.848691 48 H 3.568605 5.174057 4.572776 4.425890 4.753288 46 47 48 46 H 0.000000 47 H 1.776105 0.000000 48 H 1.774327 1.771230 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319732 0.0731080 0.0655388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7793889289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7369373370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.007285 0.002136 -0.003851 Rot= 1.000000 -0.000135 0.000117 -0.000145 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 8.10D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3637 3425. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3104 1481. Error on total polarization charges = 0.00883 SCF Done: E(RwB97XD) = -1794.99355555 A.U. after 10 cycles NFock= 10 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 0.000051893 -0.000200064 -0.000066618 2 9 -0.000092937 0.000061874 0.000116005 3 9 -0.000305697 0.000102125 0.000161468 4 8 -0.000300197 0.000068775 -0.000245938 5 7 -0.000658871 -0.000558717 -0.000076163 6 7 0.000012687 0.000496109 -0.000389050 7 7 -0.000264847 -0.000372078 0.000304614 8 7 -0.000210250 -0.000266876 0.000049704 9 7 -0.000073350 -0.000011322 -0.000161882 10 6 0.000796902 0.000036081 0.000239465 11 6 -0.000025237 0.000244010 -0.000074393 12 6 0.000187458 0.000270835 0.000000283 13 6 0.000386061 -0.000269707 0.000222618 14 6 0.000121686 -0.000017101 0.000049318 15 6 -0.000063661 0.000007701 -0.000013436 16 6 -0.000012278 0.000193001 0.000009535 17 6 0.000046550 0.000127587 0.000222176 18 6 -0.000052604 -0.000046471 -0.000003340 19 6 0.000039025 0.000055209 0.000255993 20 6 -0.000030839 0.000014728 0.000000803 21 6 0.000086368 -0.000069384 0.000054207 22 6 -0.000138961 0.000070884 -0.000115972 23 6 0.000152226 -0.000108532 -0.000076035 24 6 -0.000196305 0.000095956 -0.000041448 25 6 0.000096487 -0.000040736 0.000010150 26 6 0.000085124 0.000045780 -0.000034598 27 6 -0.000028609 -0.000014819 0.000034054 28 6 0.000374276 -0.000123113 -0.000307918 29 6 -0.000055862 0.000042095 0.000055373 30 6 0.000026405 -0.000007277 0.000013898 31 6 0.000108701 -0.000029200 -0.000114423 32 1 0.000063424 0.000017874 0.000031298 33 1 -0.000047573 -0.000074235 -0.000041936 34 1 -0.000028829 0.000185856 -0.000078312 35 1 -0.000021835 -0.000016030 -0.000047939 36 1 0.000014906 -0.000005553 0.000023065 37 1 -0.000015699 0.000028433 0.000008627 38 1 0.000019081 -0.000013513 0.000032820 39 1 0.000036616 -0.000016995 0.000004160 40 1 -0.000005035 0.000003547 -0.000011334 41 1 -0.000025761 0.000032722 0.000041374 42 1 0.000037189 -0.000016499 -0.000003671 43 1 -0.000028410 0.000001112 0.000022199 44 1 -0.000107036 -0.000030525 -0.000054037 45 1 -0.000014010 0.000039799 0.000018823 46 1 0.000026403 0.000064451 0.000021377 47 1 0.000008417 -0.000006766 -0.000003201 48 1 0.000026805 0.000008970 -0.000041762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796902 RMS 0.000163511 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 0.000584128 RMS 0.000103452 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= -3.59D-05 DEPred=-3.90D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 4.2426D-01 1.5402D-01 Trust test= 9.21D-01 RLast= 5.13D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00296 0.00634 0.00795 0.00842 Eigenvalues --- 0.01090 0.01106 0.01295 0.01513 0.01610 Eigenvalues --- 0.01657 0.01749 0.01797 0.01804 0.01974 Eigenvalues --- 0.02075 0.02107 0.02134 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02208 0.02213 0.02220 Eigenvalues --- 0.02222 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02290 0.02390 0.02465 Eigenvalues --- 0.02509 0.02541 0.03039 0.04288 0.04471 Eigenvalues --- 0.05030 0.05370 0.05470 0.05573 0.05614 Eigenvalues --- 0.05889 0.06875 0.07910 0.09492 0.12658 Eigenvalues --- 0.15632 0.15912 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16048 0.16280 0.17117 Eigenvalues --- 0.18568 0.19095 0.20629 0.21964 0.22111 Eigenvalues --- 0.22438 0.22838 0.23256 0.23536 0.23676 Eigenvalues --- 0.23758 0.24013 0.24571 0.24953 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25177 0.25955 Eigenvalues --- 0.26747 0.27753 0.28936 0.29330 0.29961 Eigenvalues --- 0.30819 0.32667 0.33338 0.34499 0.34511 Eigenvalues --- 0.34615 0.34642 0.34756 0.34963 0.35223 Eigenvalues --- 0.35395 0.35504 0.35520 0.35557 0.35567 Eigenvalues --- 0.35611 0.35791 0.35885 0.36034 0.36191 Eigenvalues --- 0.37909 0.39269 0.40080 0.41972 0.42590 Eigenvalues --- 0.43245 0.43411 0.44517 0.45836 0.46197 Eigenvalues --- 0.46801 0.46815 0.46971 0.47143 0.47525 Eigenvalues --- 0.47876 0.48187 0.48258 0.50174 0.52086 Eigenvalues --- 0.52901 0.53584 0.53990 0.56285 0.59704 Eigenvalues --- 0.64177 0.64615 1.28122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.44059226D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74471 0.09231 0.03863 0.03884 0.08551 Iteration 1 RMS(Cart)= 0.00750143 RMS(Int)= 0.00001044 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27671 0.00003 0.00038 -0.00013 0.00025 3.27697 R2 3.24705 0.00007 -0.00010 0.00041 0.00031 3.24736 R3 2.56055 0.00015 -0.00005 0.00051 0.00046 2.56101 R4 2.54053 -0.00036 -0.00007 -0.00091 -0.00098 2.53955 R5 2.65357 -0.00047 -0.00008 -0.00112 -0.00120 2.65237 R6 1.84029 -0.00015 -0.00020 -0.00034 -0.00054 1.83975 R7 2.55517 0.00024 0.00027 -0.00008 0.00019 2.55536 R8 2.54088 0.00000 -0.00009 0.00045 0.00036 2.54124 R9 2.73484 -0.00022 0.00019 -0.00124 -0.00104 2.73380 R10 2.49425 0.00005 -0.00004 0.00008 0.00004 2.49429 R11 2.56913 -0.00010 0.00009 -0.00030 -0.00021 2.56893 R12 2.49606 0.00017 0.00029 -0.00060 -0.00031 2.49575 R13 2.46148 0.00001 -0.00005 -0.00014 -0.00019 2.46129 R14 2.60711 0.00005 0.00013 -0.00022 -0.00009 2.60702 R15 2.19158 -0.00015 0.00006 -0.00024 -0.00018 2.19139 R16 2.04218 0.00007 0.00009 0.00000 0.00008 2.04226 R17 2.04180 0.00003 -0.00002 0.00015 0.00013 2.04193 R18 2.93568 0.00003 0.00024 -0.00032 -0.00008 2.93560 R19 2.06064 0.00008 -0.00012 0.00039 0.00028 2.06091 R20 2.06045 0.00001 -0.00011 0.00030 0.00019 2.06063 R21 2.95506 0.00017 0.00023 -0.00030 -0.00007 2.95499 R22 2.88375 0.00005 0.00022 0.00003 0.00024 2.88400 R23 2.90178 -0.00003 -0.00007 -0.00001 -0.00008 2.90170 R24 2.84647 0.00026 0.00021 -0.00006 0.00015 2.84663 R25 2.06406 0.00002 -0.00012 0.00035 0.00024 2.06430 R26 2.06353 -0.00001 0.00000 -0.00006 -0.00005 2.06347 R27 2.06447 0.00000 -0.00010 0.00017 0.00008 2.06454 R28 2.06400 0.00004 0.00007 0.00000 0.00006 2.06406 R29 2.58130 -0.00008 -0.00003 -0.00001 -0.00004 2.58126 R30 2.04039 0.00001 0.00004 -0.00004 0.00000 2.04038 R31 2.78696 -0.00005 -0.00002 -0.00012 -0.00014 2.78683 R32 2.71309 0.00002 -0.00018 0.00039 0.00021 2.71329 R33 2.64569 -0.00001 0.00019 -0.00041 -0.00022 2.64547 R34 2.64484 0.00001 0.00027 -0.00050 -0.00023 2.64461 R35 2.61867 -0.00011 -0.00010 -0.00005 -0.00015 2.61852 R36 2.04931 0.00003 -0.00003 0.00017 0.00014 2.04945 R37 2.64451 0.00004 0.00024 -0.00036 -0.00012 2.64439 R38 2.04817 0.00003 0.00002 0.00007 0.00009 2.04826 R39 2.64363 0.00000 0.00015 -0.00030 -0.00015 2.64348 R40 2.61968 -0.00009 -0.00013 0.00003 -0.00010 2.61958 R41 2.04832 0.00004 0.00005 0.00003 0.00007 2.04839 R42 2.04764 0.00001 -0.00001 0.00005 0.00004 2.04768 R43 2.63369 -0.00001 0.00011 -0.00017 -0.00006 2.63363 R44 2.63585 -0.00003 -0.00006 0.00002 -0.00004 2.63581 R45 2.61776 0.00010 0.00007 0.00014 0.00021 2.61797 R46 2.04402 -0.00002 0.00000 -0.00006 -0.00007 2.04395 R47 2.61725 0.00002 0.00011 -0.00007 0.00004 2.61729 R48 2.62749 0.00001 -0.00010 0.00014 0.00004 2.62753 R49 2.04685 0.00000 0.00004 -0.00004 -0.00001 2.04685 R50 2.61594 -0.00004 0.00004 -0.00017 -0.00013 2.61581 R51 2.04734 0.00001 -0.00002 0.00007 0.00005 2.04740 A1 1.56265 0.00016 0.00016 0.00005 0.00021 1.56286 A2 1.86284 -0.00019 -0.00062 0.00074 0.00013 1.86297 A3 1.91366 -0.00034 -0.00048 -0.00040 -0.00088 1.91278 A4 2.11025 0.00028 -0.00005 0.00056 0.00051 2.11077 A5 2.25715 0.00006 0.00047 -0.00007 0.00040 2.25755 A6 1.78634 0.00055 0.00095 0.00042 0.00138 1.78771 A7 1.78428 0.00045 0.00070 0.00053 0.00122 1.78550 A8 1.95797 0.00014 -0.00011 0.00045 0.00033 1.95831 A9 2.01122 -0.00058 -0.00104 -0.00050 -0.00153 2.00969 A10 2.12174 0.00030 0.00055 0.00028 0.00084 2.12258 A11 2.15020 0.00028 0.00048 0.00021 0.00069 2.15089 A12 1.92925 -0.00007 -0.00014 -0.00005 -0.00018 1.92907 A13 2.14458 -0.00003 -0.00027 0.00011 -0.00016 2.14442 A14 2.20933 0.00011 0.00040 -0.00005 0.00035 2.20968 A15 1.95491 -0.00009 -0.00029 -0.00011 -0.00041 1.95450 A16 1.90173 0.00009 0.00054 -0.00005 0.00049 1.90221 A17 1.85836 0.00002 0.00010 0.00002 0.00012 1.85848 A18 1.93147 -0.00008 0.00001 -0.00109 -0.00108 1.93039 A19 1.91736 0.00008 0.00002 0.00071 0.00073 1.91809 A20 1.89785 -0.00002 -0.00038 0.00059 0.00021 1.89806 A21 1.91355 0.00011 0.00028 0.00065 0.00093 1.91448 A22 1.92967 0.00000 -0.00047 0.00040 -0.00007 1.92960 A23 1.86888 -0.00004 0.00008 -0.00025 -0.00017 1.86872 A24 1.91508 0.00003 0.00000 0.00022 0.00022 1.91530 A25 1.90851 -0.00012 -0.00023 -0.00047 -0.00070 1.90781 A26 1.92755 0.00003 0.00034 -0.00056 -0.00022 1.92733 A27 1.94445 -0.00018 -0.00029 -0.00029 -0.00059 1.94387 A28 1.92674 0.00032 -0.00011 0.00085 0.00074 1.92748 A29 1.88471 -0.00006 0.00031 -0.00072 -0.00041 1.88430 A30 1.91439 -0.00007 0.00051 -0.00058 -0.00007 1.91432 A31 1.90281 0.00007 -0.00020 0.00034 0.00013 1.90294 A32 1.88954 -0.00008 -0.00023 0.00043 0.00020 1.88974 A33 1.92269 -0.00011 0.00001 -0.00089 -0.00088 1.92181 A34 1.92583 0.00004 -0.00014 0.00071 0.00057 1.92640 A35 1.92857 0.00002 -0.00001 0.00007 0.00006 1.92863 A36 1.89882 0.00004 0.00008 0.00016 0.00024 1.89906 A37 1.89634 0.00002 0.00011 -0.00043 -0.00032 1.89602 A38 1.89085 0.00000 -0.00005 0.00039 0.00034 1.89119 A39 1.98494 -0.00022 -0.00013 -0.00022 -0.00036 1.98458 A40 2.14414 0.00001 -0.00040 0.00044 0.00004 2.14417 A41 2.15402 0.00021 0.00053 -0.00023 0.00030 2.15432 A42 1.92641 -0.00013 -0.00021 -0.00006 -0.00027 1.92614 A43 2.11018 0.00009 0.00021 0.00018 0.00038 2.11056 A44 2.24641 0.00004 0.00000 -0.00017 -0.00017 2.24623 A45 1.99268 0.00004 0.00030 -0.00018 0.00012 1.99280 A46 2.08195 -0.00003 -0.00012 0.00001 -0.00011 2.08184 A47 2.20851 -0.00002 -0.00018 0.00018 0.00000 2.20850 A48 2.11347 0.00000 -0.00005 0.00018 0.00013 2.11360 A49 2.09056 -0.00001 -0.00013 0.00012 -0.00001 2.09055 A50 2.07915 0.00001 0.00018 -0.00030 -0.00012 2.07903 A51 2.10646 0.00000 -0.00011 0.00020 0.00009 2.10655 A52 2.09984 0.00000 0.00015 -0.00041 -0.00026 2.09958 A53 2.07673 0.00000 -0.00004 0.00020 0.00016 2.07690 A54 2.08819 0.00002 -0.00014 0.00041 0.00027 2.08846 A55 2.09971 0.00002 -0.00012 0.00044 0.00032 2.10003 A56 2.09524 -0.00004 0.00026 -0.00085 -0.00059 2.09465 A57 2.09190 -0.00003 -0.00015 0.00025 0.00010 2.09200 A58 2.09335 0.00008 -0.00016 0.00064 0.00048 2.09383 A59 2.09793 -0.00005 0.00030 -0.00089 -0.00059 2.09735 A60 2.08832 0.00005 -0.00021 0.00070 0.00049 2.08881 A61 2.09511 -0.00004 0.00026 -0.00087 -0.00061 2.09450 A62 2.09975 0.00000 -0.00005 0.00017 0.00012 2.09987 A63 2.10627 -0.00003 -0.00002 -0.00012 -0.00014 2.10613 A64 2.08493 0.00001 0.00011 -0.00038 -0.00027 2.08466 A65 2.09196 0.00002 -0.00009 0.00050 0.00041 2.09238 A66 2.09857 0.00007 0.00024 -0.00009 0.00014 2.09872 A67 2.14016 -0.00009 -0.00010 -0.00017 -0.00027 2.13988 A68 2.04401 0.00002 -0.00013 0.00025 0.00012 2.04412 A69 2.09302 0.00000 0.00009 -0.00003 0.00006 2.09308 A70 2.08881 -0.00005 -0.00002 -0.00038 -0.00039 2.08842 A71 2.10134 0.00005 -0.00007 0.00040 0.00033 2.10167 A72 2.06926 0.00007 0.00004 0.00037 0.00040 2.06966 A73 2.07588 -0.00001 0.00007 -0.00017 -0.00010 2.07579 A74 2.13804 -0.00006 -0.00011 -0.00020 -0.00031 2.13774 A75 2.06223 0.00003 0.00007 0.00016 0.00022 2.06245 A76 2.10207 -0.00006 -0.00005 -0.00048 -0.00053 2.10154 A77 2.11889 0.00003 -0.00001 0.00032 0.00031 2.11920 A78 2.08153 0.00000 -0.00005 0.00002 -0.00003 2.08149 A79 2.11846 0.00003 0.00000 0.00034 0.00034 2.11880 A80 2.08320 -0.00003 0.00005 -0.00036 -0.00031 2.08289 A81 2.08418 -0.00004 -0.00012 0.00015 0.00003 2.08420 A82 2.05142 0.00003 -0.00002 0.00005 0.00004 2.05146 A83 2.14755 0.00001 0.00013 -0.00020 -0.00006 2.14748 A84 3.13885 0.00018 0.00092 0.00561 0.00653 3.14537 A85 3.14106 0.00010 0.00012 0.00378 0.00390 3.14496 D1 -0.00243 0.00014 0.00073 0.00386 0.00459 0.00216 D2 3.12470 0.00008 0.00087 0.00219 0.00306 3.12776 D3 0.01036 -0.00012 -0.00061 -0.00373 -0.00434 0.00602 D4 -3.11216 -0.00004 -0.00027 -0.00095 -0.00122 -3.11338 D5 1.24964 0.00002 -0.00226 -0.00366 -0.00593 1.24371 D6 -0.86404 -0.00009 -0.00214 -0.00462 -0.00676 -0.87080 D7 -2.96476 -0.00010 -0.00234 -0.00401 -0.00635 -2.97111 D8 0.00640 -0.00004 -0.00012 -0.00084 -0.00095 0.00544 D9 3.08428 -0.00001 -0.00097 0.00050 -0.00048 3.08380 D10 -0.00756 0.00003 0.00009 0.00060 0.00069 -0.00687 D11 -3.14094 -0.00001 0.00038 -0.00172 -0.00135 3.14090 D12 -3.07848 -0.00001 0.00107 -0.00090 0.00017 -3.07831 D13 0.07133 -0.00005 0.00136 -0.00323 -0.00187 0.06946 D14 -1.59122 -0.00007 -0.00125 -0.00139 -0.00265 -1.59386 D15 2.54914 0.00003 -0.00145 0.00010 -0.00135 2.54779 D16 0.50502 0.00000 -0.00133 -0.00058 -0.00191 0.50311 D17 1.47279 -0.00005 -0.00235 0.00022 -0.00212 1.47066 D18 -0.67004 0.00004 -0.00254 0.00171 -0.00083 -0.67087 D19 -2.71416 0.00001 -0.00242 0.00104 -0.00139 -2.71555 D20 -0.00342 0.00004 0.00012 0.00083 0.00095 -0.00246 D21 3.13200 0.00000 -0.00012 0.00002 -0.00010 3.13190 D22 -0.00089 -0.00003 -0.00007 -0.00050 -0.00056 -0.00146 D23 -3.13620 0.00002 0.00017 0.00033 0.00050 -3.13570 D24 0.00502 0.00000 -0.00001 -0.00008 -0.00009 0.00492 D25 3.13802 0.00004 -0.00032 0.00235 0.00204 3.14006 D26 -0.00623 -0.00011 -0.00063 -0.00287 -0.00350 -0.00973 D27 -3.13327 -0.00005 -0.00077 -0.00119 -0.00196 -3.13522 D28 0.01468 0.00002 0.00015 -0.00011 0.00004 0.01472 D29 -3.13755 0.00003 0.00023 0.00068 0.00091 -3.13664 D30 0.94103 -0.00003 0.00290 -0.00002 0.00288 0.94390 D31 3.06350 0.00006 0.00249 0.00103 0.00352 3.06702 D32 -1.10305 0.00003 0.00277 0.00018 0.00294 -1.10011 D33 3.06690 -0.00003 0.00339 -0.00093 0.00246 3.06935 D34 -1.09382 0.00005 0.00299 0.00012 0.00310 -1.09072 D35 1.02282 0.00003 0.00326 -0.00074 0.00252 1.02534 D36 -1.12044 -0.00005 0.00294 -0.00044 0.00250 -1.11793 D37 1.00203 0.00004 0.00254 0.00061 0.00315 1.00518 D38 3.11867 0.00001 0.00281 -0.00024 0.00257 3.12124 D39 -1.04152 0.00005 0.00063 0.00259 0.00322 -1.03830 D40 1.09001 0.00006 0.00101 0.00224 0.00325 1.09326 D41 -3.13058 0.00011 0.00085 0.00282 0.00367 -3.12692 D42 3.12889 -0.00010 0.00058 0.00139 0.00196 3.13085 D43 -1.02277 -0.00010 0.00096 0.00104 0.00199 -1.02077 D44 1.03983 -0.00005 0.00080 0.00161 0.00241 1.04224 D45 1.02375 0.00001 0.00065 0.00218 0.00283 1.02658 D46 -3.12791 0.00002 0.00103 0.00183 0.00286 -3.12505 D47 -1.06532 0.00007 0.00087 0.00241 0.00328 -1.06204 D48 -0.03143 0.00000 0.00121 -0.00102 0.00020 -0.03123 D49 -3.13994 0.00001 0.00110 -0.00044 0.00066 -3.13928 D50 2.04062 0.00004 0.00147 -0.00064 0.00083 2.04146 D51 -1.06788 0.00005 0.00136 -0.00006 0.00130 -1.06659 D52 -2.13350 0.00002 0.00154 -0.00102 0.00051 -2.13299 D53 1.04118 0.00003 0.00142 -0.00045 0.00098 1.04216 D54 1.00597 0.00011 0.00089 -0.00232 -0.00143 1.00454 D55 3.10286 0.00011 0.00091 -0.00224 -0.00133 3.10152 D56 -1.08958 0.00014 0.00074 -0.00125 -0.00051 -1.09009 D57 -1.13267 -0.00012 0.00087 -0.00280 -0.00193 -1.13461 D58 0.96421 -0.00012 0.00089 -0.00272 -0.00183 0.96238 D59 3.05495 -0.00009 0.00073 -0.00173 -0.00100 3.05395 D60 3.08428 -0.00003 0.00096 -0.00318 -0.00222 3.08207 D61 -1.10202 -0.00003 0.00098 -0.00310 -0.00212 -1.10413 D62 0.98873 0.00001 0.00082 -0.00211 -0.00129 0.98744 D63 2.37930 0.00003 0.00152 -0.00626 -0.00474 2.37456 D64 -0.77816 -0.00004 0.00167 -0.00809 -0.00642 -0.78458 D65 -1.75476 -0.00004 0.00143 -0.00646 -0.00503 -1.75979 D66 1.37097 -0.00011 0.00158 -0.00829 -0.00671 1.36426 D67 0.31967 -0.00004 0.00134 -0.00613 -0.00479 0.31488 D68 -2.83779 -0.00011 0.00149 -0.00796 -0.00647 -2.84426 D69 -0.01621 0.00009 0.00040 0.00300 0.00340 -0.01281 D70 3.13694 0.00007 0.00031 0.00214 0.00245 3.13939 D71 3.10442 -0.00001 0.00003 -0.00004 -0.00002 3.10440 D72 -0.02563 -0.00002 -0.00006 -0.00091 -0.00097 -0.02659 D73 2.82949 -0.00001 -0.00066 0.00022 -0.00044 2.82905 D74 -0.31025 -0.00001 -0.00065 0.00007 -0.00057 -0.31083 D75 -0.32418 0.00001 -0.00057 0.00112 0.00055 -0.32363 D76 2.81926 0.00001 -0.00056 0.00098 0.00042 2.81968 D77 3.13191 0.00000 -0.00008 -0.00036 -0.00044 3.13147 D78 -0.02864 -0.00001 0.00011 -0.00104 -0.00093 -0.02957 D79 -0.01152 0.00000 -0.00009 -0.00022 -0.00031 -0.01182 D80 3.11112 -0.00001 0.00009 -0.00089 -0.00080 3.11032 D81 -3.13548 0.00000 0.00001 0.00041 0.00042 -3.13506 D82 0.00005 0.00000 -0.00005 0.00060 0.00055 0.00060 D83 0.00793 0.00000 0.00003 0.00026 0.00029 0.00821 D84 -3.13973 0.00000 -0.00004 0.00045 0.00042 -3.13931 D85 0.00720 0.00000 0.00010 -0.00004 0.00006 0.00726 D86 3.13895 0.00000 0.00014 -0.00022 -0.00008 3.13887 D87 -3.11568 0.00001 -0.00009 0.00064 0.00055 -3.11513 D88 0.01607 0.00001 -0.00005 0.00045 0.00040 0.01647 D89 3.13837 0.00000 0.00003 0.00023 0.00026 3.13863 D90 0.00079 0.00000 -0.00004 0.00025 0.00021 0.00100 D91 0.00660 0.00000 -0.00001 0.00041 0.00040 0.00700 D92 -3.13098 0.00000 -0.00008 0.00043 0.00035 -3.13063 D93 3.14128 0.00000 -0.00009 -0.00019 -0.00028 3.14100 D94 0.00251 0.00000 0.00003 -0.00041 -0.00038 0.00212 D95 -0.00432 0.00000 -0.00003 -0.00020 -0.00023 -0.00455 D96 3.14009 0.00000 0.00009 -0.00043 -0.00034 3.13975 D97 -0.00010 0.00000 0.00003 -0.00005 -0.00002 -0.00012 D98 -3.13560 0.00000 0.00010 -0.00024 -0.00015 -3.13575 D99 3.13867 0.00000 -0.00009 0.00017 0.00008 3.13876 D100 0.00317 0.00000 -0.00002 -0.00002 -0.00004 0.00312 D101 -3.10873 0.00000 0.00007 -0.00004 0.00002 -3.10871 D102 0.02690 -0.00001 0.00021 -0.00094 -0.00073 0.02617 D103 0.00155 -0.00001 0.00017 -0.00060 -0.00042 0.00113 D104 3.13718 -0.00002 0.00031 -0.00149 -0.00118 3.13601 D105 -0.02383 0.00002 0.00031 -0.00070 -0.00039 -0.02422 D106 3.10778 0.00000 -0.00029 0.00003 -0.00026 3.10752 D107 -3.13331 0.00003 0.00019 -0.00014 0.00006 -3.13325 D108 -0.00170 0.00000 -0.00041 0.00059 0.00019 -0.00151 D109 3.13960 0.00000 -0.00009 0.00031 0.00022 3.13982 D110 -0.00045 0.00002 0.00015 0.00033 0.00048 0.00004 D111 0.00401 0.00001 -0.00023 0.00122 0.00099 0.00500 D112 -3.13603 0.00002 0.00001 0.00124 0.00124 -3.13479 D113 -3.14066 0.00000 -0.00001 0.00000 -0.00001 -3.14068 D114 -0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00002 D115 -0.00063 -0.00001 -0.00025 -0.00002 -0.00027 -0.00090 D116 3.14001 -0.00001 -0.00017 -0.00008 -0.00025 3.13976 D117 0.00052 0.00000 0.00002 0.00000 0.00002 0.00054 D118 3.14109 0.00000 -0.00001 0.00022 0.00022 3.14131 D119 -3.14011 0.00000 -0.00005 0.00006 0.00001 -3.14010 D120 0.00046 0.00000 -0.00008 0.00028 0.00020 0.00066 D121 3.13244 -0.00002 -0.00028 0.00042 0.00014 3.13259 D122 0.00066 0.00000 0.00031 -0.00030 0.00001 0.00067 D123 -0.00815 -0.00002 -0.00025 0.00020 -0.00005 -0.00820 D124 -3.13993 0.00000 0.00034 -0.00052 -0.00018 -3.14011 Item Value Threshold Converged? Maximum Force 0.000584 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.032716 0.000006 NO RMS Displacement 0.007504 0.000004 NO Predicted change in Energy=-7.774528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993996 7.917221 6.669853 2 9 0 -2.015427 10.809816 2.838188 3 9 0 2.401790 9.484213 -0.008535 4 8 0 1.073792 8.394105 4.460312 5 7 0 1.120153 11.162629 5.087668 6 7 0 2.144202 10.900368 5.930933 7 7 0 2.717159 12.528414 4.469302 8 7 0 -0.509206 7.359026 6.485568 9 7 0 3.789080 4.287541 11.984046 10 6 0 3.073031 11.743731 5.520800 11 6 0 1.482474 12.128376 4.224852 12 6 0 -0.104154 10.393946 5.142735 13 6 0 -0.064859 9.168541 4.188768 14 6 0 -1.363907 8.316991 4.369133 15 6 0 -1.371161 7.101596 3.430751 16 6 0 -1.496750 7.856239 5.797142 17 6 0 -2.209910 7.230222 8.035957 18 6 0 -0.890231 7.006330 7.763712 19 6 0 2.996910 4.752093 11.275943 20 6 0 0.110459 6.431623 8.681944 21 6 0 -0.108730 6.403066 10.064307 22 6 0 0.831995 5.850237 10.918397 23 6 0 2.017529 5.322684 10.394580 24 6 0 2.252266 5.354347 9.015910 25 6 0 1.302324 5.906005 8.170392 26 6 0 0.057430 9.654837 2.747350 27 6 0 1.182553 9.332472 1.990744 28 6 0 1.304762 9.809978 0.696023 29 6 0 0.341426 10.609994 0.104243 30 6 0 -0.786616 10.938176 0.847960 31 6 0 -0.907073 10.459778 2.141292 32 1 0 4.039537 11.799507 6.001119 33 1 0 0.824068 12.503881 3.454742 34 1 0 0.919364 7.959448 5.317653 35 1 0 -2.219612 8.953884 4.133693 36 1 0 -2.758767 7.014068 8.940301 37 1 0 -1.012510 6.831190 10.483920 38 1 0 0.657193 5.833592 11.987970 39 1 0 3.172276 4.946488 8.613163 40 1 0 1.478332 5.927343 7.101410 41 1 0 1.958660 8.714891 2.422178 42 1 0 0.472235 10.966239 -0.910244 43 1 0 -1.572304 11.560680 0.436844 44 1 0 -0.943484 11.045286 4.896435 45 1 0 -0.212295 10.057808 6.174422 46 1 0 -0.489131 6.483409 3.610218 47 1 0 -2.265311 6.496727 3.598690 48 1 0 -1.364934 7.423972 2.387172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899629 0.000000 3 F 8.727591 5.419674 0.000000 4 O 4.653643 4.243845 4.787746 0.000000 5 N 5.473775 3.875114 5.516427 2.839093 0.000000 6 N 5.987174 5.184187 6.111394 3.096750 1.352240 7 N 7.663082 5.292588 5.423804 4.448960 2.190473 8 N 2.553375 5.242140 7.427227 2.771089 4.367646 9 N 9.350152 12.644330 13.143515 8.991287 10.097030 10 C 7.264388 5.827608 6.010785 4.042473 2.083030 11 C 6.614427 3.987073 5.075265 3.763940 1.344766 12 C 4.100908 3.022722 5.800255 2.419219 1.446663 13 C 4.037503 2.884885 4.878664 1.403572 2.487702 14 C 2.847863 2.997073 5.891253 2.440622 3.845062 15 C 3.713573 3.810132 5.633889 2.950994 5.044205 16 C 1.734096 4.212844 7.180167 2.946880 4.275950 17 C 1.718429 6.314121 9.542647 4.992250 5.936796 18 C 2.540095 6.324031 8.796882 4.086044 5.336448 19 C 8.192988 11.533223 12.250982 7.963382 9.105598 20 C 3.986622 7.605094 9.491730 4.754106 6.026667 21 C 4.705289 8.675929 10.828589 6.063609 6.995036 22 C 6.079536 9.899243 11.621871 6.945257 7.893157 23 C 6.761701 10.172139 11.211190 6.748319 7.941886 24 C 6.292501 9.281142 9.925662 5.602000 7.102738 25 C 4.975438 7.967888 8.994846 4.472982 6.096595 26 C 5.264651 2.374651 3.622159 2.357260 2.979917 27 C 6.429663 3.623229 2.346632 2.644073 3.597820 28 C 7.599244 4.075808 1.343873 4.028388 4.598945 29 C 7.841129 3.615127 2.350575 4.941848 5.074086 30 C 6.920488 2.342534 3.607426 4.794007 4.654168 31 C 5.597116 1.355227 4.064733 3.683569 3.644829 32 H 8.061634 6.902623 6.645205 4.771425 3.124549 33 H 6.778791 3.363440 4.858177 4.238371 2.133793 34 H 4.140606 4.783863 5.735048 0.973555 3.217698 35 H 2.847183 2.272556 6.228697 3.356567 4.116146 36 H 2.454781 7.224682 10.621423 6.055023 6.862897 37 H 4.433154 8.677127 11.348462 6.563476 7.240797 38 H 6.779016 10.752870 12.660442 7.962124 8.730815 39 H 7.115098 9.728372 9.773345 5.791017 7.435101 40 H 4.914018 7.363420 8.003463 3.636477 5.620646 41 H 6.573266 4.511667 2.587777 2.244969 3.714748 42 H 8.875198 4.501519 2.594737 5.985032 6.036002 43 H 7.358425 2.554723 4.505940 5.763446 5.388686 44 H 4.139373 2.332571 6.138936 3.359816 2.075799 45 H 3.544774 3.866168 6.737315 2.712950 2.043791 46 H 4.206131 4.652247 5.518842 2.610775 5.164083 47 H 3.461333 4.386746 6.612032 3.935993 5.953911 48 H 4.608525 3.477139 4.916525 3.344615 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261676 0.000000 8 N 4.459742 6.418515 0.000000 9 N 9.114564 11.204123 7.625126 0.000000 10 C 1.319922 1.359418 5.743591 9.893485 0.000000 11 C 2.203770 1.320694 5.641305 11.269615 2.087416 12 C 2.435739 3.601288 3.343352 9.962379 3.472659 13 C 3.303682 4.371163 2.957546 9.972130 4.272267 14 C 4.628162 5.865255 2.475380 10.038757 5.723225 15 C 5.747987 6.873376 3.184517 10.378143 6.757852 16 C 4.747752 6.430351 1.302457 8.885572 6.005985 17 C 6.071193 8.066466 2.304927 7.761098 7.389672 18 C 5.265966 7.372911 1.379575 6.862869 6.571231 19 C 8.191307 10.338268 6.483567 1.159634 9.055963 20 C 5.627953 7.855705 2.463357 5.388248 6.854791 21 C 6.510469 8.764110 3.725804 4.832573 7.699985 22 C 7.218067 9.473263 4.870856 3.510267 8.299974 23 C 7.144980 9.355263 5.080498 2.595441 8.130047 24 C 6.347212 8.506174 4.248187 3.508519 7.328962 25 C 5.537833 7.717262 2.869067 4.831908 6.650924 26 C 4.005143 4.277467 4.423359 11.315902 4.598842 27 C 4.348351 4.325773 5.192300 11.493972 4.674331 28 C 5.412753 4.860288 6.543430 12.809708 5.490414 29 C 6.106115 5.327118 7.212051 13.892065 6.171395 30 C 5.867516 5.283883 6.683555 13.754285 6.114019 31 C 4.885261 4.778487 5.352167 12.531167 5.376879 32 H 2.098969 2.150918 6.375235 9.606653 1.080718 33 H 3.231955 2.147959 6.118256 12.208544 3.147103 34 H 3.244280 4.982692 1.940450 8.133816 4.358939 35 H 5.105071 6.104229 3.316681 10.931934 6.141611 36 H 6.942530 8.965691 3.347421 7.718331 8.250610 37 H 6.874062 9.085396 4.064326 5.637002 8.090567 38 H 8.035615 10.275917 5.827853 3.492707 9.087921 39 H 6.610596 8.652417 4.888795 3.489629 7.468272 40 H 5.152123 7.213655 2.525725 5.645232 6.234723 41 H 4.137885 4.394200 4.943670 10.694914 4.474053 42 H 7.042834 6.034864 8.286932 14.895274 6.980469 43 H 6.665842 5.966299 7.441179 14.662226 6.889067 44 H 3.259601 3.972710 4.037630 10.876512 4.124325 45 H 2.514413 4.194405 2.732835 9.113655 3.750057 46 H 5.641781 6.896406 3.005786 9.656393 6.634027 47 H 6.653962 7.871735 3.487338 10.575932 7.728095 48 H 6.079277 6.859598 4.187283 11.335830 6.940856 11 12 13 14 15 11 C 0.000000 12 C 2.523519 0.000000 13 C 3.340085 1.553452 0.000000 14 C 4.759134 2.549349 1.563712 0.000000 15 C 5.834582 3.921194 2.559937 1.535513 0.000000 16 C 5.440499 2.967748 2.521768 1.506370 2.486980 17 C 7.221505 4.776410 4.812399 3.916936 4.682731 18 C 6.662479 4.354697 4.258712 3.669519 4.360611 19 C 10.316053 8.891757 8.894239 8.912309 9.281554 20 C 7.362139 5.317148 5.264038 4.932414 5.497190 21 C 8.331287 6.336325 6.493977 6.137882 6.788648 22 C 9.200092 7.408099 7.556679 7.334829 7.904723 23 C 9.201591 7.602704 7.592040 7.530339 7.946236 24 C 8.332724 6.778772 6.574074 6.591396 6.883030 25 C 7.370051 5.593434 5.326037 5.231751 5.571459 26 C 3.214367 2.512023 1.526147 2.537757 3.004488 27 C 3.591417 3.566145 2.532631 3.629379 3.684003 28 C 4.226014 4.700991 3.806123 4.779387 4.687711 29 C 4.537279 5.062768 4.350425 5.133742 5.129080 30 C 4.238956 4.382583 3.848836 4.427475 4.661743 31 C 3.582649 3.107679 2.562961 3.124661 3.627046 32 H 3.130790 4.458991 5.201217 6.632383 7.612674 33 H 1.080542 2.857051 3.528948 4.811797 5.831319 34 H 4.346409 2.646690 1.924834 2.498170 3.089144 35 H 4.877618 2.750838 2.166119 1.092381 2.155219 36 H 8.147376 5.735159 5.871623 4.953667 5.682275 37 H 8.570943 6.484335 6.781607 6.302516 7.067457 38 H 10.028529 8.260371 8.512978 8.264309 8.885272 39 H 8.584418 7.242490 6.919542 7.067464 7.221129 40 H 6.835746 5.127496 4.622801 4.610215 4.792934 41 H 3.889507 3.804715 2.724201 3.871487 3.835055 42 H 5.361003 6.107233 5.433241 6.185608 6.097361 43 H 4.899281 5.065782 4.698048 5.101749 5.374697 44 H 2.740325 1.090588 2.189736 2.810408 4.228927 45 H 3.310637 1.090441 2.180677 2.759659 4.196414 46 H 6.010878 4.217715 2.779328 2.168688 1.091943 47 H 6.793632 4.716247 3.511235 2.172434 1.092508 48 H 5.797950 4.243046 2.824795 2.173857 1.092255 16 17 18 19 20 16 C 0.000000 17 C 2.431622 0.000000 18 C 2.226569 1.365942 0.000000 19 C 7.736017 6.614348 5.703263 0.000000 20 C 3.596489 2.537552 1.474726 4.228623 0.000000 21 C 4.716674 3.035350 2.503479 3.720050 1.399924 22 C 5.972801 4.412029 3.775532 2.453694 2.420815 23 C 6.317080 5.203176 4.267458 1.435814 2.792809 24 C 5.538506 4.938646 3.764615 2.454578 2.420618 25 C 4.155785 3.755983 2.486644 3.721233 1.399465 26 C 3.866738 6.244114 5.751221 10.267148 6.753616 27 C 4.883297 7.243815 6.560071 10.511264 7.371327 28 C 6.138973 8.537136 7.913954 11.848218 8.752975 29 C 6.585678 8.991344 8.553996 12.890829 9.544060 30 C 5.873418 8.212308 7.955991 12.701399 9.082130 31 C 4.526739 6.846495 6.598348 11.456901 7.748647 32 H 6.800106 8.004656 7.098161 8.864360 7.172075 33 H 5.698562 7.616038 7.192295 11.224198 8.043954 34 H 2.465395 4.208718 3.188460 7.078456 3.782464 35 H 2.120004 4.266002 4.328656 9.791776 5.698914 36 H 3.490184 1.079724 2.208132 6.610565 2.939124 37 H 4.821940 2.754181 2.728582 4.585346 2.160517 38 H 6.859805 5.078313 4.649106 2.674117 3.403875 39 H 6.180326 5.875077 4.633409 2.675619 3.403686 40 H 3.777945 4.021691 2.685693 4.594999 2.150224 41 H 4.905866 7.148128 6.290258 9.755556 6.914754 42 H 7.651015 10.059137 9.631963 13.910166 10.616199 43 H 6.516240 8.769603 8.653920 13.591197 9.854978 44 H 3.359672 5.100505 4.953513 9.789234 6.060262 45 H 2.576639 3.930778 3.506702 8.029640 4.420527 46 H 2.771750 4.806868 4.205454 8.597283 5.107308 47 H 2.696692 4.497824 4.415648 9.469684 5.611416 48 H 3.439786 5.714919 5.413590 10.255479 6.541077 21 22 23 24 25 21 C 0.000000 22 C 1.385659 0.000000 23 C 2.407755 1.399352 0.000000 24 C 2.788054 2.425393 1.398869 0.000000 25 C 2.413516 2.788521 2.408069 1.386223 0.000000 26 C 8.008713 9.046598 9.004980 7.912418 6.709165 27 C 8.685116 9.589151 9.348799 8.143875 7.067041 28 C 10.068255 10.972693 10.710082 9.485300 8.432509 29 C 10.821449 11.825475 11.689996 10.520976 9.386885 30 C 10.294067 11.398278 11.425189 10.350331 9.127127 31 C 8.936914 10.065276 10.151837 9.127278 7.871996 32 H 7.927118 8.358335 8.083332 7.336442 6.850653 33 H 9.043031 9.998859 10.057598 9.169632 8.123918 34 H 5.100003 5.985377 5.825262 4.715960 3.535733 35 H 6.792251 8.060840 8.386757 7.535940 6.163485 36 H 2.942688 4.261565 5.271500 5.279284 4.279372 37 H 1.084520 2.133832 3.385958 3.872322 3.401006 38 H 2.147421 1.083891 2.156487 3.406916 3.872382 39 H 3.872007 3.407019 2.156018 1.083962 2.147892 40 H 3.394678 3.872091 3.391359 2.143037 1.083585 41 H 8.247471 9.036667 8.664279 7.406535 6.431375 42 H 11.899615 12.892619 12.729363 11.540813 10.428469 43 H 11.019577 12.175909 12.286416 11.258165 10.002330 44 H 6.996709 8.148920 8.470265 7.718140 6.494203 45 H 5.338452 6.426468 6.723336 6.022512 4.849272 46 H 6.465789 7.453574 7.325176 6.165350 4.933346 47 H 6.816437 7.974293 8.118203 7.145614 5.829016 48 H 7.845935 8.949018 8.942877 7.829920 6.547070 26 27 28 29 30 26 C 0.000000 27 C 1.393655 0.000000 28 C 2.405795 1.385370 0.000000 29 C 2.824711 2.428672 1.385008 0.000000 30 C 2.442756 2.786014 2.381130 1.390430 0.000000 31 C 1.394812 2.379080 2.720893 2.393926 1.384227 32 H 5.571695 5.507424 6.291364 7.061453 7.112572 33 H 3.034005 3.511358 3.885706 3.878865 3.441082 34 H 3.197457 3.608709 4.993241 5.876993 5.635721 35 H 2.756485 4.038600 4.997168 5.053522 4.097187 36 H 7.297758 8.318974 9.607159 10.030842 9.207279 37 H 8.304955 9.121883 10.490275 11.128801 10.477123 38 H 10.017519 10.604843 11.989123 12.811585 12.338606 39 H 8.141166 8.188546 9.477460 10.606165 10.576934 40 H 5.905168 6.148275 7.492260 8.495889 8.327309 41 H 2.145672 1.081611 2.146255 3.402894 3.867519 42 H 3.907663 3.404332 2.147122 1.083146 2.162585 43 H 3.409796 3.868948 3.377816 2.162588 1.083436 44 H 2.748407 3.987080 4.921794 4.980519 4.052929 45 H 3.461208 4.469326 5.689968 6.120342 5.429189 46 H 3.331850 3.678910 4.772488 5.478174 5.250097 47 H 4.011679 4.744966 5.669967 5.993763 5.429505 48 H 2.670133 3.207681 3.959834 4.274830 3.879853 31 32 33 34 35 31 C 0.000000 32 H 6.415768 0.000000 33 H 2.983346 4.161660 0.000000 34 H 4.435853 4.994863 4.912371 0.000000 35 H 2.821372 7.124731 4.725193 3.499120 0.000000 36 H 7.843991 8.817945 8.547871 5.248425 5.211242 37 H 9.098198 8.384680 9.217471 5.629869 6.803551 38 H 10.991159 9.103559 10.832201 7.005793 8.927592 39 H 9.429876 7.385038 9.446564 5.001393 8.074487 40 H 7.129929 6.500209 7.548317 2.761102 5.625130 41 H 3.366890 5.162724 4.087778 3.167744 4.521544 42 H 3.386867 7.822206 4.641253 6.930181 6.061099 43 H 2.135337 7.906386 3.967359 6.557407 4.569583 44 H 2.816905 5.159426 2.707437 3.629053 2.565978 45 H 4.112229 4.598002 3.801839 2.533342 3.067987 46 H 4.259569 7.381473 6.163988 2.660429 3.061346 47 H 4.435605 8.581505 6.756543 3.903401 2.515141 48 H 3.079970 7.836723 5.633552 3.753994 2.474155 36 37 38 39 40 36 H 0.000000 37 H 2.337866 0.000000 38 H 4.727642 2.458714 0.000000 39 H 6.289609 4.956236 4.301386 0.000000 40 H 4.745050 4.296814 4.955959 2.473241 0.000000 41 H 8.223918 8.795900 10.074725 7.348607 5.467755 42 H 11.094695 12.211882 13.883162 11.585461 9.517841 43 H 9.715357 11.118686 13.084293 11.537364 9.244312 44 H 5.991563 6.998812 8.945043 8.243112 6.076220 45 H 4.837247 5.442718 7.238602 6.597604 4.558318 46 H 5.817442 6.902367 8.480746 6.387292 4.045806 47 H 5.389243 7.006266 8.908468 7.557482 5.158304 48 H 6.712249 8.126064 9.939498 8.092414 5.705094 41 42 43 44 45 41 H 0.000000 42 H 4.287547 0.000000 43 H 4.950533 2.519553 0.000000 44 H 4.469354 5.977292 4.533100 0.000000 45 H 4.538260 7.175396 6.085068 1.772852 0.000000 46 H 3.518896 6.438522 6.084591 4.761461 4.407733 47 H 4.913895 6.913840 6.010087 4.911288 4.850831 48 H 3.565666 5.176466 4.578116 4.425826 4.754885 46 47 48 46 H 0.000000 47 H 1.776267 0.000000 48 H 1.774128 1.771507 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322361 0.0729894 0.0654941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5340026040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4915439225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.005794 0.002811 -0.004038 Rot= 1.000000 -0.000113 -0.000047 0.000126 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3641 3467. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99355927 A.U. after 9 cycles NFock= 9 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 0.000087980 0.000173501 0.000126021 2 9 0.000032803 0.000038386 -0.000000629 3 9 0.000007510 -0.000002561 0.000008884 4 8 0.000052515 0.000021259 0.000024644 5 7 0.000116337 0.000008487 0.000027157 6 7 0.000007985 -0.000035230 -0.000065217 7 7 0.000010303 -0.000001059 -0.000009232 8 7 0.000181667 0.000055122 -0.000021557 9 7 -0.000004473 0.000077641 0.000197389 10 6 0.000032607 0.000037971 0.000064358 11 6 -0.000015253 0.000045947 -0.000042734 12 6 -0.000076534 0.000112317 0.000012691 13 6 0.000043845 -0.000085470 0.000075751 14 6 -0.000107470 -0.000051929 -0.000018438 15 6 0.000004780 0.000004900 -0.000042837 16 6 -0.000133593 -0.000105903 -0.000040000 17 6 -0.000055224 -0.000157270 -0.000013745 18 6 -0.000038648 0.000133575 -0.000012417 19 6 0.000029713 -0.000165468 -0.000424509 20 6 -0.000056287 0.000034993 0.000001345 21 6 -0.000048088 0.000011142 0.000136390 22 6 -0.000109370 0.000059445 0.000050870 23 6 -0.000040528 0.000087177 0.000165173 24 6 0.000095646 -0.000026900 -0.000090543 25 6 0.000116024 -0.000057497 -0.000028065 26 6 0.000011035 0.000010713 0.000007951 27 6 -0.000018172 0.000014436 0.000018305 28 6 0.000039652 -0.000017742 -0.000043873 29 6 -0.000053443 0.000035935 0.000041700 30 6 -0.000009144 0.000021414 -0.000016534 31 6 -0.000023437 -0.000081018 -0.000058099 32 1 0.000001940 -0.000009828 0.000006410 33 1 0.000002331 -0.000007746 0.000024682 34 1 -0.000085332 -0.000026824 -0.000036627 35 1 0.000017596 -0.000094806 0.000028399 36 1 -0.000025173 -0.000022245 -0.000003271 37 1 0.000017398 -0.000023392 0.000015577 38 1 -0.000039677 0.000015945 0.000001615 39 1 0.000009303 -0.000003043 -0.000036542 40 1 0.000024809 -0.000015941 0.000006022 41 1 0.000001063 -0.000017088 -0.000001539 42 1 -0.000003688 0.000004807 -0.000009075 43 1 0.000010481 0.000000013 -0.000002269 44 1 -0.000002447 -0.000048027 0.000042573 45 1 -0.000038521 0.000008685 -0.000044175 46 1 0.000003461 -0.000005666 0.000009728 47 1 0.000030063 0.000039491 -0.000003979 48 1 -0.000004345 0.000009351 -0.000027727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424509 RMS 0.000068995 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 0.000385215 RMS 0.000048685 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= -3.72D-06 DEPred=-7.77D-06 R= 4.78D-01 Trust test= 4.78D-01 RLast= 2.66D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00294 0.00528 0.00747 0.00856 Eigenvalues --- 0.01094 0.01109 0.01270 0.01506 0.01626 Eigenvalues --- 0.01648 0.01753 0.01796 0.01852 0.01977 Eigenvalues --- 0.02107 0.02109 0.02157 0.02163 0.02191 Eigenvalues --- 0.02192 0.02207 0.02210 0.02217 0.02219 Eigenvalues --- 0.02222 0.02242 0.02250 0.02254 0.02262 Eigenvalues --- 0.02273 0.02279 0.02380 0.02456 0.02481 Eigenvalues --- 0.02533 0.03000 0.03408 0.04392 0.04657 Eigenvalues --- 0.05126 0.05450 0.05456 0.05606 0.05625 Eigenvalues --- 0.05883 0.06866 0.07940 0.09470 0.12612 Eigenvalues --- 0.15555 0.15901 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16058 0.16442 0.17732 Eigenvalues --- 0.18577 0.19165 0.20736 0.21893 0.22051 Eigenvalues --- 0.22363 0.22827 0.23222 0.23507 0.23661 Eigenvalues --- 0.23921 0.24033 0.24540 0.24907 0.24994 Eigenvalues --- 0.24998 0.24999 0.25151 0.25238 0.26028 Eigenvalues --- 0.26997 0.27856 0.28927 0.29329 0.30044 Eigenvalues --- 0.30759 0.32082 0.33127 0.34491 0.34518 Eigenvalues --- 0.34624 0.34678 0.34851 0.34987 0.35199 Eigenvalues --- 0.35396 0.35498 0.35508 0.35557 0.35568 Eigenvalues --- 0.35612 0.35800 0.35895 0.36035 0.36130 Eigenvalues --- 0.38405 0.38890 0.40173 0.41960 0.42593 Eigenvalues --- 0.43175 0.43419 0.43787 0.45839 0.46722 Eigenvalues --- 0.46806 0.46847 0.46987 0.47147 0.47555 Eigenvalues --- 0.47880 0.48218 0.48500 0.50203 0.52048 Eigenvalues --- 0.52596 0.53590 0.54004 0.56048 0.59668 Eigenvalues --- 0.64134 0.64495 1.28175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.75230164D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66496 0.34181 -0.00915 0.00000 0.00239 Iteration 1 RMS(Cart)= 0.00222959 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27697 0.00001 -0.00008 0.00004 -0.00004 3.27693 R2 3.24736 -0.00003 -0.00010 0.00017 0.00007 3.24743 R3 2.56101 -0.00002 -0.00015 0.00029 0.00015 2.56115 R4 2.53955 0.00000 0.00032 -0.00060 -0.00029 2.53927 R5 2.65237 -0.00003 0.00039 -0.00083 -0.00043 2.65193 R6 1.83975 -0.00001 0.00017 -0.00027 -0.00010 1.83965 R7 2.55536 0.00000 -0.00006 0.00008 0.00002 2.55538 R8 2.54124 0.00004 -0.00012 0.00026 0.00014 2.54138 R9 2.73380 0.00015 0.00034 -0.00051 -0.00017 2.73362 R10 2.49429 0.00001 -0.00001 0.00006 0.00005 2.49434 R11 2.56893 0.00003 0.00007 -0.00015 -0.00008 2.56885 R12 2.49575 0.00004 0.00010 -0.00019 -0.00009 2.49566 R13 2.46129 0.00005 0.00006 -0.00004 0.00002 2.46131 R14 2.60702 0.00003 0.00003 -0.00004 -0.00002 2.60700 R15 2.19139 0.00009 0.00006 -0.00010 -0.00004 2.19135 R16 2.04226 0.00000 -0.00003 0.00005 0.00003 2.04229 R17 2.04193 -0.00002 -0.00004 0.00006 0.00002 2.04195 R18 2.93560 0.00010 0.00003 0.00009 0.00012 2.93572 R19 2.06091 -0.00004 -0.00009 0.00017 0.00007 2.06099 R20 2.06063 -0.00004 -0.00006 0.00008 0.00002 2.06066 R21 2.95499 0.00004 0.00001 0.00005 0.00006 2.95504 R22 2.88400 0.00006 -0.00008 0.00020 0.00013 2.88413 R23 2.90170 0.00001 0.00003 -0.00003 0.00000 2.90170 R24 2.84663 0.00001 -0.00006 0.00015 0.00009 2.84671 R25 2.06430 -0.00008 -0.00007 0.00005 -0.00002 2.06428 R26 2.06347 0.00001 0.00002 -0.00002 0.00000 2.06347 R27 2.06454 -0.00005 -0.00002 -0.00001 -0.00003 2.06451 R28 2.06406 0.00003 -0.00002 0.00008 0.00006 2.06412 R29 2.58126 0.00001 0.00001 -0.00002 0.00000 2.58125 R30 2.04038 0.00001 0.00000 0.00001 0.00001 2.04040 R31 2.78683 0.00000 0.00004 -0.00010 -0.00005 2.78677 R32 2.71329 -0.00009 -0.00007 0.00006 -0.00001 2.71329 R33 2.64547 0.00011 0.00007 -0.00005 0.00002 2.64549 R34 2.64461 0.00015 0.00007 -0.00003 0.00005 2.64465 R35 2.61852 -0.00007 0.00005 -0.00016 -0.00011 2.61840 R36 2.04945 -0.00002 -0.00004 0.00007 0.00003 2.04947 R37 2.64439 0.00016 0.00004 0.00006 0.00010 2.64449 R38 2.04826 0.00001 -0.00003 0.00007 0.00004 2.04830 R39 2.64348 0.00007 0.00005 -0.00005 0.00000 2.64348 R40 2.61958 -0.00007 0.00003 -0.00013 -0.00010 2.61949 R41 2.04839 0.00002 -0.00002 0.00008 0.00005 2.04844 R42 2.04768 0.00000 -0.00001 0.00003 0.00001 2.04769 R43 2.63363 0.00001 0.00002 -0.00007 -0.00004 2.63358 R44 2.63581 0.00002 0.00001 0.00001 0.00003 2.63584 R45 2.61797 0.00003 -0.00007 0.00017 0.00010 2.61807 R46 2.04395 0.00001 0.00002 -0.00003 -0.00001 2.04394 R47 2.61729 0.00004 -0.00001 0.00004 0.00002 2.61731 R48 2.62753 -0.00003 -0.00001 0.00002 0.00000 2.62754 R49 2.04685 0.00001 0.00000 0.00000 0.00000 2.04685 R50 2.61581 0.00000 0.00004 -0.00010 -0.00006 2.61575 R51 2.04740 -0.00001 -0.00002 0.00003 0.00001 2.04741 A1 1.56286 0.00003 -0.00007 0.00021 0.00013 1.56299 A2 1.86297 -0.00011 -0.00003 -0.00031 -0.00034 1.86263 A3 1.91278 -0.00002 0.00029 -0.00056 -0.00027 1.91251 A4 2.11077 -0.00002 -0.00017 0.00046 0.00029 2.11106 A5 2.25755 0.00004 -0.00013 0.00016 0.00004 2.25759 A6 1.78771 0.00004 -0.00046 0.00087 0.00042 1.78813 A7 1.78550 0.00001 -0.00040 0.00077 0.00036 1.78587 A8 1.95831 -0.00007 -0.00012 0.00016 0.00004 1.95835 A9 2.00969 -0.00003 0.00051 -0.00097 -0.00046 2.00923 A10 2.12258 0.00000 -0.00028 0.00048 0.00021 2.12279 A11 2.15089 0.00002 -0.00023 0.00048 0.00025 2.15114 A12 1.92907 -0.00001 0.00006 -0.00012 -0.00006 1.92901 A13 2.14442 -0.00001 0.00005 -0.00007 -0.00002 2.14440 A14 2.20968 0.00002 -0.00012 0.00020 0.00008 2.20976 A15 1.95450 0.00004 0.00013 0.00000 0.00013 1.95463 A16 1.90221 0.00002 -0.00015 0.00047 0.00032 1.90253 A17 1.85848 0.00000 -0.00004 0.00003 -0.00002 1.85847 A18 1.93039 0.00000 0.00036 -0.00061 -0.00025 1.93014 A19 1.91809 -0.00004 -0.00024 0.00017 -0.00007 1.91801 A20 1.89806 -0.00002 -0.00007 -0.00004 -0.00011 1.89795 A21 1.91448 0.00001 -0.00031 0.00057 0.00025 1.91473 A22 1.92960 -0.00006 0.00001 -0.00024 -0.00023 1.92938 A23 1.86872 0.00001 0.00007 -0.00018 -0.00011 1.86861 A24 1.91530 0.00002 -0.00008 0.00027 0.00020 1.91549 A25 1.90781 0.00000 0.00025 -0.00030 -0.00006 1.90776 A26 1.92733 0.00002 0.00007 -0.00013 -0.00006 1.92727 A27 1.94387 -0.00004 0.00019 -0.00056 -0.00037 1.94350 A28 1.92748 -0.00014 -0.00028 0.00020 -0.00008 1.92741 A29 1.88430 0.00009 0.00014 0.00003 0.00017 1.88447 A30 1.91432 0.00014 0.00002 0.00015 0.00017 1.91450 A31 1.90294 -0.00005 -0.00003 0.00002 -0.00001 1.90293 A32 1.88974 -0.00001 -0.00005 0.00018 0.00013 1.88987 A33 1.92181 0.00000 0.00029 -0.00061 -0.00033 1.92149 A34 1.92640 -0.00002 -0.00019 0.00034 0.00015 1.92655 A35 1.92863 0.00001 -0.00002 0.00008 0.00006 1.92869 A36 1.89906 0.00001 -0.00008 0.00016 0.00008 1.89914 A37 1.89602 0.00000 0.00010 -0.00020 -0.00009 1.89593 A38 1.89119 0.00000 -0.00011 0.00024 0.00013 1.89132 A39 1.98458 0.00001 0.00013 -0.00024 -0.00011 1.98446 A40 2.14417 0.00011 -0.00001 0.00044 0.00043 2.14461 A41 2.15432 -0.00012 -0.00011 -0.00019 -0.00029 2.15402 A42 1.92614 -0.00004 0.00009 -0.00027 -0.00018 1.92596 A43 2.11056 0.00000 -0.00013 0.00022 0.00009 2.11065 A44 2.24623 0.00003 0.00005 0.00005 0.00011 2.24634 A45 1.99280 0.00007 -0.00004 0.00014 0.00010 1.99290 A46 2.08184 -0.00005 0.00003 -0.00015 -0.00011 2.08173 A47 2.20850 -0.00002 0.00000 0.00000 0.00000 2.20851 A48 2.11360 0.00000 -0.00004 0.00008 0.00004 2.11364 A49 2.09055 -0.00004 0.00000 -0.00008 -0.00007 2.09048 A50 2.07903 0.00005 0.00004 0.00000 0.00004 2.07907 A51 2.10655 -0.00004 -0.00003 -0.00002 -0.00004 2.10650 A52 2.09958 0.00005 0.00008 -0.00005 0.00003 2.09961 A53 2.07690 0.00000 -0.00005 0.00007 0.00001 2.07691 A54 2.08846 -0.00003 -0.00009 0.00014 0.00005 2.08851 A55 2.10003 -0.00003 -0.00010 0.00011 0.00001 2.10004 A56 2.09465 0.00006 0.00019 -0.00025 -0.00006 2.09459 A57 2.09200 0.00004 -0.00003 0.00020 0.00017 2.09217 A58 2.09383 -0.00013 -0.00016 0.00005 -0.00010 2.09373 A59 2.09735 0.00009 0.00019 -0.00025 -0.00006 2.09729 A60 2.08881 -0.00007 -0.00016 0.00021 0.00005 2.08885 A61 2.09450 0.00006 0.00020 -0.00027 -0.00007 2.09443 A62 2.09987 0.00000 -0.00004 0.00006 0.00002 2.09990 A63 2.10613 0.00000 0.00005 -0.00008 -0.00003 2.10610 A64 2.08466 0.00003 0.00009 -0.00008 0.00001 2.08467 A65 2.09238 -0.00003 -0.00013 0.00016 0.00002 2.09240 A66 2.09872 -0.00001 -0.00004 0.00003 -0.00001 2.09871 A67 2.13988 0.00004 0.00009 -0.00009 0.00000 2.13988 A68 2.04412 -0.00003 -0.00004 0.00005 0.00001 2.04414 A69 2.09308 0.00001 -0.00002 0.00004 0.00002 2.09310 A70 2.08842 0.00000 0.00013 -0.00027 -0.00014 2.08827 A71 2.10167 -0.00001 -0.00011 0.00023 0.00012 2.10179 A72 2.06966 -0.00001 -0.00013 0.00023 0.00010 2.06976 A73 2.07579 0.00002 0.00003 -0.00004 0.00000 2.07578 A74 2.13774 -0.00002 0.00010 -0.00020 -0.00010 2.13764 A75 2.06245 0.00001 -0.00007 0.00015 0.00007 2.06252 A76 2.10154 0.00000 0.00017 -0.00032 -0.00015 2.10139 A77 2.11920 -0.00001 -0.00010 0.00018 0.00008 2.11928 A78 2.08149 -0.00001 0.00001 -0.00003 -0.00002 2.08147 A79 2.11880 0.00000 -0.00011 0.00021 0.00010 2.11890 A80 2.08289 0.00001 0.00010 -0.00017 -0.00007 2.08282 A81 2.08420 0.00000 -0.00001 0.00002 0.00001 2.08422 A82 2.05146 -0.00003 -0.00001 -0.00002 -0.00003 2.05143 A83 2.14748 0.00003 0.00002 -0.00001 0.00001 2.14749 A84 3.14537 -0.00039 -0.00225 -0.00906 -0.01131 3.13406 A85 3.14496 -0.00016 -0.00129 -0.00266 -0.00395 3.14101 D1 0.00216 -0.00011 -0.00155 -0.00037 -0.00192 0.00024 D2 3.12776 -0.00005 -0.00099 0.00090 -0.00009 3.12767 D3 0.00602 0.00011 0.00145 0.00055 0.00200 0.00802 D4 -3.11338 0.00004 0.00042 0.00059 0.00101 -3.11238 D5 1.24371 0.00004 0.00189 -0.00135 0.00055 1.24426 D6 -0.87080 0.00004 0.00219 -0.00191 0.00028 -0.87052 D7 -2.97111 0.00005 0.00206 -0.00150 0.00055 -2.97055 D8 0.00544 0.00002 0.00032 -0.00025 0.00007 0.00551 D9 3.08380 0.00003 0.00015 0.00081 0.00097 3.08477 D10 -0.00687 -0.00001 -0.00023 0.00024 0.00001 -0.00686 D11 3.14090 0.00000 0.00043 -0.00088 -0.00045 3.14045 D12 -3.07831 -0.00002 -0.00005 -0.00095 -0.00100 -3.07931 D13 0.06946 -0.00001 0.00062 -0.00208 -0.00146 0.06800 D14 -1.59386 0.00004 0.00086 -0.00015 0.00071 -1.59315 D15 2.54779 0.00000 0.00043 0.00029 0.00072 2.54851 D16 0.50311 0.00001 0.00061 0.00008 0.00069 0.50380 D17 1.47066 0.00005 0.00068 0.00112 0.00180 1.47247 D18 -0.67087 0.00001 0.00025 0.00156 0.00181 -0.66906 D19 -2.71555 0.00002 0.00043 0.00135 0.00178 -2.71377 D20 -0.00246 -0.00002 -0.00032 0.00019 -0.00013 -0.00259 D21 3.13190 0.00000 0.00003 -0.00008 -0.00005 3.13186 D22 -0.00146 0.00002 0.00019 -0.00006 0.00014 -0.00132 D23 -3.13570 0.00000 -0.00017 0.00022 0.00005 -3.13564 D24 0.00492 0.00000 0.00003 -0.00011 -0.00008 0.00484 D25 3.14006 -0.00002 -0.00067 0.00107 0.00040 3.14046 D26 -0.00973 0.00008 0.00119 0.00008 0.00127 -0.00846 D27 -3.13522 0.00001 0.00062 -0.00120 -0.00057 -3.13580 D28 0.01472 0.00001 -0.00003 0.00036 0.00033 0.01505 D29 -3.13664 -0.00001 -0.00032 -0.00005 -0.00036 -3.13700 D30 0.94390 0.00000 -0.00096 -0.00083 -0.00179 0.94211 D31 3.06702 -0.00006 -0.00119 -0.00058 -0.00178 3.06524 D32 -1.10011 -0.00002 -0.00100 -0.00076 -0.00177 -1.10187 D33 3.06935 0.00005 -0.00081 -0.00065 -0.00146 3.06789 D34 -1.09072 -0.00001 -0.00105 -0.00040 -0.00145 -1.09217 D35 1.02534 0.00003 -0.00086 -0.00058 -0.00144 1.02390 D36 -1.11793 0.00001 -0.00083 -0.00098 -0.00180 -1.11974 D37 1.00518 -0.00005 -0.00107 -0.00073 -0.00179 1.00339 D38 3.12124 -0.00001 -0.00087 -0.00091 -0.00178 3.11946 D39 -1.03830 -0.00003 -0.00104 0.00139 0.00035 -1.03795 D40 1.09326 0.00002 -0.00107 0.00133 0.00027 1.09352 D41 -3.12692 -0.00001 -0.00120 0.00168 0.00048 -3.12644 D42 3.13085 -0.00002 -0.00060 0.00065 0.00005 3.13091 D43 -1.02077 0.00004 -0.00063 0.00060 -0.00003 -1.02081 D44 1.04224 0.00001 -0.00077 0.00094 0.00018 1.04242 D45 1.02658 -0.00004 -0.00090 0.00094 0.00003 1.02661 D46 -3.12505 0.00001 -0.00093 0.00088 -0.00005 -3.12510 D47 -1.06204 -0.00002 -0.00107 0.00123 0.00016 -1.06188 D48 -0.03123 -0.00002 -0.00028 0.00132 0.00104 -0.03019 D49 -3.13928 -0.00002 -0.00047 0.00153 0.00106 -3.13821 D50 2.04146 0.00000 -0.00048 0.00173 0.00125 2.04270 D51 -1.06659 0.00000 -0.00067 0.00194 0.00127 -1.06532 D52 -2.13299 0.00004 -0.00037 0.00179 0.00142 -2.13157 D53 1.04216 0.00004 -0.00056 0.00200 0.00144 1.04360 D54 1.00454 -0.00005 0.00045 -0.00092 -0.00048 1.00406 D55 3.10152 -0.00005 0.00041 -0.00091 -0.00049 3.10103 D56 -1.09009 -0.00006 0.00014 -0.00034 -0.00020 -1.09029 D57 -1.13461 0.00006 0.00065 -0.00090 -0.00025 -1.13486 D58 0.96238 0.00005 0.00062 -0.00088 -0.00027 0.96211 D59 3.05395 0.00005 0.00035 -0.00032 0.00003 3.05398 D60 3.08207 0.00001 0.00072 -0.00122 -0.00050 3.08157 D61 -1.10413 0.00001 0.00069 -0.00120 -0.00052 -1.10465 D62 0.98744 0.00000 0.00042 -0.00063 -0.00022 0.98722 D63 2.37456 -0.00001 0.00157 -0.00510 -0.00353 2.37103 D64 -0.78458 0.00006 0.00218 -0.00372 -0.00153 -0.78611 D65 -1.75979 -0.00005 0.00165 -0.00557 -0.00393 -1.76372 D66 1.36426 0.00001 0.00226 -0.00419 -0.00193 1.36233 D67 0.31488 -0.00003 0.00159 -0.00536 -0.00377 0.31111 D68 -2.84426 0.00003 0.00220 -0.00397 -0.00177 -2.84603 D69 -0.01281 -0.00010 -0.00113 -0.00063 -0.00176 -0.01456 D70 3.13939 -0.00007 -0.00082 -0.00018 -0.00100 3.13839 D71 3.10440 -0.00002 0.00001 -0.00067 -0.00067 3.10373 D72 -0.02659 0.00001 0.00032 -0.00023 0.00009 -0.02650 D73 2.82905 0.00002 0.00014 0.00107 0.00121 2.83026 D74 -0.31083 0.00002 0.00019 0.00097 0.00116 -0.30967 D75 -0.32363 0.00000 -0.00018 0.00060 0.00042 -0.32321 D76 2.81968 0.00000 -0.00014 0.00051 0.00037 2.82005 D77 3.13147 0.00000 0.00014 -0.00026 -0.00012 3.13136 D78 -0.02957 0.00001 0.00030 -0.00047 -0.00017 -0.02974 D79 -0.01182 0.00000 0.00010 -0.00017 -0.00007 -0.01189 D80 3.11032 0.00001 0.00026 -0.00038 -0.00012 3.11020 D81 -3.13506 0.00000 -0.00013 0.00023 0.00009 -3.13497 D82 0.00060 0.00000 -0.00017 0.00032 0.00014 0.00074 D83 0.00821 0.00000 -0.00009 0.00014 0.00005 0.00826 D84 -3.13931 0.00000 -0.00013 0.00023 0.00009 -3.13922 D85 0.00726 0.00000 -0.00002 -0.00001 -0.00003 0.00724 D86 3.13887 0.00001 0.00003 0.00004 0.00007 3.13893 D87 -3.11513 -0.00001 -0.00018 0.00020 0.00003 -3.11510 D88 0.01647 0.00000 -0.00013 0.00025 0.00012 0.01659 D89 3.13863 0.00001 -0.00008 0.00040 0.00032 3.13895 D90 0.00100 0.00000 -0.00007 0.00021 0.00014 0.00114 D91 0.00700 0.00000 -0.00013 0.00035 0.00023 0.00722 D92 -3.13063 0.00000 -0.00011 0.00016 0.00005 -3.13058 D93 3.14100 -0.00001 0.00009 -0.00043 -0.00034 3.14067 D94 0.00212 -0.00001 0.00012 -0.00039 -0.00027 0.00185 D95 -0.00455 0.00000 0.00007 -0.00024 -0.00016 -0.00472 D96 3.13975 0.00000 0.00011 -0.00020 -0.00009 3.13966 D97 -0.00012 0.00000 0.00001 0.00006 0.00007 -0.00005 D98 -3.13575 0.00000 0.00005 -0.00003 0.00002 -3.13573 D99 3.13876 0.00000 -0.00003 0.00002 0.00000 3.13875 D100 0.00312 0.00000 0.00001 -0.00006 -0.00005 0.00307 D101 -3.10871 0.00000 -0.00002 0.00001 0.00000 -3.10871 D102 0.02617 0.00001 0.00022 -0.00040 -0.00018 0.02599 D103 0.00113 0.00001 0.00016 -0.00018 -0.00002 0.00111 D104 3.13601 0.00001 0.00040 -0.00060 -0.00020 3.13581 D105 -0.02422 0.00003 0.00010 0.00056 0.00066 -0.02356 D106 3.10752 -0.00001 0.00010 -0.00027 -0.00017 3.10735 D107 -3.13325 0.00002 -0.00008 0.00076 0.00068 -3.13256 D108 -0.00151 -0.00001 -0.00008 -0.00007 -0.00015 -0.00166 D109 3.13982 0.00000 -0.00008 0.00008 0.00000 3.13982 D110 0.00004 0.00000 -0.00017 0.00036 0.00019 0.00023 D111 0.00500 -0.00001 -0.00032 0.00050 0.00018 0.00518 D112 -3.13479 0.00000 -0.00041 0.00078 0.00037 -3.13441 D113 -3.14068 0.00000 -0.00001 0.00001 0.00000 -3.14068 D114 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D115 -0.00090 -0.00001 0.00008 -0.00027 -0.00019 -0.00109 D116 3.13976 0.00000 0.00009 -0.00025 -0.00016 3.13960 D117 0.00054 0.00000 0.00000 0.00001 0.00002 0.00056 D118 3.14131 0.00000 -0.00005 -0.00002 -0.00007 3.14124 D119 -3.14010 0.00000 0.00000 -0.00001 -0.00001 -3.14011 D120 0.00066 -0.00001 -0.00006 -0.00003 -0.00009 0.00057 D121 3.13259 -0.00003 0.00000 -0.00066 -0.00067 3.13192 D122 0.00067 0.00001 0.00000 0.00016 0.00015 0.00083 D123 -0.00820 -0.00002 0.00005 -0.00063 -0.00058 -0.00878 D124 -3.14011 0.00001 0.00005 0.00018 0.00024 -3.13987 Item Value Threshold Converged? Maximum Force 0.000385 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.013065 0.000006 NO RMS Displacement 0.002230 0.000004 NO Predicted change in Energy=-3.494084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992767 7.921452 6.671774 2 9 0 -2.014818 10.811767 2.837864 3 9 0 2.400365 9.481191 -0.009648 4 8 0 1.073278 8.395101 4.460299 5 7 0 1.119272 11.162890 5.088303 6 7 0 2.142333 10.900247 5.932661 7 7 0 2.717096 12.529199 4.473283 8 7 0 -0.509264 7.358785 6.485164 9 7 0 3.784174 4.289758 11.990960 10 6 0 3.071825 11.743975 5.524707 11 6 0 1.482810 12.129385 4.226718 12 6 0 -0.105448 10.394922 5.141734 13 6 0 -0.065422 9.168938 4.188440 14 6 0 -1.364019 8.316662 4.368879 15 6 0 -1.369746 7.100922 3.430934 16 6 0 -1.496836 7.856524 5.797136 17 6 0 -2.208904 7.232395 8.037017 18 6 0 -0.889604 7.007394 7.763862 19 6 0 2.998008 4.749306 11.273005 20 6 0 0.111233 6.431919 8.681405 21 6 0 -0.107187 6.403145 10.063896 22 6 0 0.833645 5.849463 10.917217 23 6 0 2.018554 5.321193 10.392570 24 6 0 2.252520 5.353220 9.013779 25 6 0 1.302490 5.905704 8.168983 26 6 0 0.056887 9.654563 2.746727 27 6 0 1.181593 9.331079 1.990023 28 6 0 1.303888 9.807948 0.695019 29 6 0 0.341031 10.608585 0.103270 30 6 0 -0.786613 10.937891 0.847099 31 6 0 -0.907185 10.459962 2.140560 32 1 0 4.037648 11.799496 6.006458 33 1 0 0.825610 12.505181 3.455707 34 1 0 0.918475 7.960548 5.317565 35 1 0 -2.220149 8.952717 4.132765 36 1 0 -2.757393 7.016855 8.941739 37 1 0 -1.010416 6.831815 10.484178 38 1 0 0.659464 5.832572 11.986909 39 1 0 3.172079 4.944883 8.610413 40 1 0 1.477914 5.927299 7.099904 41 1 0 1.957348 8.713261 2.421737 42 1 0 0.472009 10.964384 -0.911352 43 1 0 -1.571898 11.560965 0.436059 44 1 0 -0.944284 11.046336 4.893777 45 1 0 -0.215424 10.059319 6.173414 46 1 0 -0.486908 6.484058 3.610976 47 1 0 -2.263137 6.494962 3.598878 48 1 0 -1.363488 7.422871 2.387192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899915 0.000000 3 F 8.726973 5.419649 0.000000 4 O 4.652707 4.243691 4.787607 0.000000 5 N 5.470206 3.874310 5.518915 2.838514 0.000000 6 N 5.982371 5.183386 6.114846 3.096205 1.352248 7 N 7.659453 5.292936 5.430225 4.448940 2.190455 8 N 2.553273 5.243336 7.426516 2.771005 4.367443 9 N 9.349325 12.646900 13.148403 8.995201 10.098927 10 C 7.259940 5.827699 6.016656 4.042538 2.083405 11 C 6.611791 3.987283 5.079532 3.763928 1.344843 12 C 4.098254 3.021137 5.800927 2.419304 1.446571 13 C 4.036398 2.884976 4.878684 1.403342 2.487790 14 C 2.848216 2.998849 5.890520 2.440273 3.845168 15 C 3.716250 3.812903 5.631787 2.950061 5.043973 16 C 1.734074 4.214150 7.179587 2.946640 4.275339 17 C 1.718467 6.315122 9.542079 4.991745 5.934683 18 C 2.539971 6.324936 8.796080 4.085604 5.335011 19 C 8.192876 11.534013 12.249334 7.963000 9.105726 20 C 3.986495 7.605928 9.490659 4.753667 6.025663 21 C 4.705137 8.677012 10.827672 6.063141 6.993990 22 C 6.079338 9.900209 11.620690 6.944745 7.892422 23 C 6.761583 10.172909 11.209706 6.747910 7.941623 24 C 6.292363 9.281586 9.923922 5.601591 7.102526 25 C 4.975350 7.968364 8.993300 4.472580 6.096077 26 C 5.264034 2.374739 3.622093 2.357038 2.981055 27 C 6.428928 3.623301 2.346620 2.643871 3.599827 28 C 7.598797 4.075935 1.343722 4.028232 4.601184 29 C 7.840926 3.615150 2.350453 4.941599 5.075772 30 C 6.920467 2.342550 3.607329 4.793766 4.655194 31 C 5.596926 1.355304 4.064638 3.683351 3.645521 32 H 8.056587 6.902748 6.651974 4.771582 3.124931 33 H 6.777438 3.364136 4.861385 4.238314 2.133859 34 H 4.139229 4.783573 5.734767 0.973501 3.216811 35 H 2.847281 2.274862 6.228003 3.356319 4.116995 36 H 2.454880 7.225653 10.620864 6.054495 6.860547 37 H 4.432996 8.678419 11.347819 6.562984 7.239423 38 H 6.778855 10.754031 12.659405 7.961636 8.730090 39 H 7.115027 9.728646 9.771340 5.790718 7.435246 40 H 4.913952 7.363571 8.001674 3.636109 5.620193 41 H 6.572169 4.511651 2.587975 2.244669 3.716669 42 H 8.875129 4.501580 2.594511 5.984762 6.037733 43 H 7.358604 2.554631 4.505884 5.763173 5.389270 44 H 4.137929 2.329773 6.138399 3.359689 2.075978 45 H 3.540123 3.863921 6.738460 2.713879 2.043709 46 H 4.208790 4.654167 5.516164 2.609140 5.162729 47 H 3.465533 4.390400 6.609635 3.935002 5.953875 48 H 4.610940 3.480224 4.914073 3.343776 5.239068 6 7 8 9 10 6 N 0.000000 7 N 2.261331 0.000000 8 N 4.458495 6.417962 0.000000 9 N 9.115767 11.204575 7.626685 0.000000 10 C 1.319947 1.359376 5.742523 9.893696 0.000000 11 C 2.203631 1.320647 5.641592 11.271179 2.087651 12 C 2.435865 3.601211 3.344547 9.965645 3.472993 13 C 3.303622 4.372059 2.957801 9.975224 4.273026 14 C 4.627616 5.866163 2.475237 10.040716 5.723560 15 C 5.747018 6.874224 3.183590 10.379768 6.757913 16 C 4.746174 6.429907 1.302469 8.886751 6.004929 17 C 6.067514 8.063610 2.304994 7.759495 7.385944 18 C 5.263102 7.370653 1.379566 6.862806 6.568252 19 C 8.190576 10.336434 6.483345 1.159612 9.053937 20 C 5.625560 7.853384 2.463244 5.388182 6.851846 21 C 6.507793 8.761282 3.725887 4.829356 7.696416 22 C 7.215878 9.470509 4.870785 3.505884 8.296619 23 C 7.143665 9.353142 5.080302 2.595404 8.127583 24 C 6.346254 8.504505 4.247780 3.512908 7.327116 25 C 5.536419 7.715568 2.868649 4.835033 6.648921 26 C 4.006368 4.280331 4.423464 11.319437 4.601377 27 C 4.350828 4.330395 5.191843 11.498134 4.678573 28 C 5.415625 4.865967 6.543065 12.814075 5.495425 29 C 6.108318 5.332115 7.211988 13.896042 6.175624 30 C 5.868823 5.287480 6.683914 13.757740 6.116972 31 C 4.886045 4.781082 5.352684 12.534378 5.379002 32 H 2.099122 2.151035 6.373655 9.605971 1.080731 33 H 3.231853 2.147965 6.119223 12.210521 3.147329 34 H 3.243147 4.982010 1.940063 8.137637 4.358228 35 H 5.105267 6.106027 3.316855 10.933723 6.142770 36 H 6.938487 8.962313 3.347500 7.715369 8.246306 37 H 6.870828 9.082146 4.064598 5.632098 8.086431 38 H 8.033315 10.272937 5.827902 3.484839 9.084285 39 H 6.610378 8.651283 4.888343 3.497420 7.467214 40 H 5.151129 7.212475 2.525061 5.650027 6.233420 41 H 4.140497 4.398572 4.942694 10.699285 4.478361 42 H 7.045183 6.040145 8.286839 14.899353 6.984960 43 H 6.666685 5.969265 7.441718 14.665391 6.891444 44 H 3.260034 3.972581 4.039776 10.880242 4.124792 45 H 2.514784 4.194094 2.734303 9.117482 3.750319 46 H 5.639668 6.895863 3.004431 9.658221 6.632773 47 H 6.652912 7.872694 3.486102 10.576385 7.728052 48 H 6.078921 6.861306 4.186548 11.337865 6.941754 11 12 13 14 15 11 C 0.000000 12 C 2.523525 0.000000 13 C 3.341068 1.553515 0.000000 14 C 4.760410 2.549602 1.563741 0.000000 15 C 5.835734 3.921190 2.559642 1.535513 0.000000 16 C 5.440758 2.967992 2.521761 1.506415 2.487168 17 C 7.219948 4.775853 4.812095 3.917231 4.683746 18 C 6.661421 4.354974 4.258543 3.669491 4.360453 19 C 10.315598 8.893644 8.894313 8.911805 9.279302 20 C 7.361154 5.318046 5.263954 4.932191 5.496209 21 C 8.330099 6.337346 6.494022 6.137946 6.788014 22 C 9.199001 7.409405 7.556697 7.334680 7.903513 23 C 9.200882 7.604300 7.592056 7.529906 7.944331 24 C 8.332155 6.780228 6.573922 6.590633 6.880656 25 C 7.369408 5.594605 5.325843 5.231040 5.569426 26 C 3.216889 2.512079 1.526214 2.537781 3.004081 27 C 3.595004 3.566724 2.532662 3.628793 3.682276 28 C 4.230128 4.701494 3.806224 4.779008 4.686314 29 C 4.540849 5.062718 4.350449 5.133763 5.128723 30 C 4.241670 4.382088 3.848880 4.427999 4.662465 31 C 3.584843 3.107098 2.563030 3.125354 3.627972 32 H 3.131054 4.459352 5.201943 6.632481 7.612479 33 H 1.080552 2.857053 3.530065 4.813736 5.833200 34 H 4.345989 2.646793 1.924365 2.497319 3.087764 35 H 4.879749 2.751352 2.166264 1.092370 2.155203 36 H 8.145471 5.734473 5.871287 4.953992 5.683450 37 H 8.569494 6.485091 6.781701 6.302911 7.067517 38 H 10.027378 8.261752 8.513102 8.264355 8.884319 39 H 8.584141 7.244090 6.919386 7.066520 7.218288 40 H 6.835283 5.128461 4.622416 4.609136 4.790396 41 H 3.892692 3.805456 2.724056 3.870418 3.832450 42 H 5.364579 6.107176 5.433263 6.185651 6.097036 43 H 4.901371 5.064930 4.698045 5.102527 5.376069 44 H 2.740209 1.090628 2.189640 2.811195 4.229329 45 H 3.310407 1.090452 2.180688 2.759070 4.195923 46 H 6.010710 4.217059 2.778433 2.168451 1.091943 47 H 6.795073 4.716536 3.511079 2.172534 1.092492 48 H 5.799702 4.243025 2.824574 2.173924 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431798 0.000000 18 C 2.226603 1.365940 0.000000 19 C 7.735862 6.614324 5.703207 0.000000 20 C 3.596442 2.537525 1.474697 4.228598 0.000000 21 C 4.716849 3.035310 2.503487 3.720130 1.399934 22 C 5.972827 4.411933 3.775452 2.453854 2.420741 23 C 6.316952 5.203146 4.267407 1.435810 2.792789 24 C 5.538140 4.938590 3.764509 2.454499 2.420573 25 C 4.155428 3.755984 2.486588 3.721154 1.399490 26 C 3.866781 6.244027 5.751086 10.266896 6.753429 27 C 4.882869 7.243347 6.559465 10.510269 7.370577 28 C 6.138707 8.536868 7.913473 11.847096 8.752278 29 C 6.585720 8.991394 8.553812 12.890060 9.543676 30 C 5.873850 8.212706 7.956194 12.701239 9.082196 31 C 4.527265 6.846887 6.598641 11.457036 7.748869 32 H 6.798629 8.000062 7.094400 8.861295 7.168191 33 H 5.699655 7.615705 7.192206 11.224218 8.043804 34 H 2.464658 4.207865 3.187793 7.078404 3.782033 35 H 2.120130 4.266476 4.328914 9.791877 5.699113 36 H 3.490354 1.079731 2.208194 6.610690 2.939207 37 H 4.822343 2.754167 2.728652 4.585471 2.160556 38 H 6.859978 5.078256 4.649080 2.674306 3.403840 39 H 6.179883 5.875073 4.633344 2.675434 3.403689 40 H 3.777334 4.021701 2.685626 4.594902 2.150257 41 H 4.904968 7.147167 6.289151 9.754017 6.913473 42 H 7.651076 10.059242 9.631776 13.909221 10.615762 43 H 6.516875 8.770225 8.654318 13.591252 9.855241 44 H 3.360993 5.101507 4.955142 9.792283 6.062433 45 H 2.576026 3.929184 3.506892 8.032946 4.422077 46 H 2.771807 4.807818 4.205057 8.594224 5.105854 47 H 2.696925 4.499313 4.415458 9.466740 5.610141 48 H 3.439994 5.715901 5.413480 10.253208 6.540177 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407784 1.399404 0.000000 24 C 2.788065 2.425395 1.398868 0.000000 25 C 2.413572 2.788506 2.408057 1.386173 0.000000 26 C 8.008720 9.046493 9.004729 7.911908 6.708676 27 C 8.684536 9.588405 9.347860 8.142689 7.065929 28 C 10.067754 10.971967 10.709071 9.484001 8.431349 29 C 10.821307 11.825115 11.689324 10.519972 9.386012 30 C 10.294410 11.398448 11.425072 10.349857 9.126733 31 C 8.937393 10.065629 10.151973 9.127085 7.871837 32 H 7.922314 8.353687 8.079797 7.333834 6.847947 33 H 9.042849 9.998639 10.057478 9.169448 8.123761 34 H 5.099524 5.984980 5.825122 4.715913 3.535596 35 H 6.792881 8.061304 8.386878 7.535611 6.163143 36 H 2.942697 4.261558 5.271608 5.279404 4.279540 37 H 1.084535 2.133799 3.386004 3.872346 3.401079 38 H 2.147391 1.083912 2.156514 3.406921 3.872388 39 H 3.872045 3.407035 2.155995 1.083989 2.147883 40 H 3.394735 3.872082 3.391358 2.143012 1.083592 41 H 8.246304 9.035332 8.662796 7.404864 6.429778 42 H 11.899430 12.892178 12.728553 11.539654 10.427485 43 H 11.020150 12.176311 12.286505 11.257866 10.002109 44 H 6.999291 8.151708 8.473039 7.720462 6.496235 45 H 5.339960 6.428616 6.726201 6.025429 4.851689 46 H 6.464589 7.451693 7.322542 6.162268 4.930707 47 H 6.815644 7.972754 8.115717 7.142540 5.826386 48 H 7.845375 8.947867 8.940992 7.827555 6.545101 26 27 28 29 30 26 C 0.000000 27 C 1.393631 0.000000 28 C 2.405836 1.385423 0.000000 29 C 2.824670 2.428663 1.385020 0.000000 30 C 2.442746 2.786028 2.381196 1.390432 0.000000 31 C 1.394826 2.379082 2.720948 2.393884 1.384195 32 H 5.574320 5.511976 6.296911 7.066178 7.115816 33 H 3.036381 3.514239 3.889115 3.882103 3.443908 34 H 3.197065 3.608340 4.992931 5.876598 5.635332 35 H 2.756553 4.038112 4.996835 5.053550 4.097749 36 H 7.297660 8.318509 9.606904 10.030916 9.207698 37 H 8.305130 9.121507 10.490043 11.128955 10.477750 38 H 10.017568 10.604240 11.988565 12.811423 12.338995 39 H 8.140536 8.187204 9.475917 10.604897 10.576220 40 H 5.904402 6.146902 7.490812 8.494694 8.326565 41 H 2.145559 1.081607 2.146370 3.402944 3.867530 42 H 3.907621 3.404287 2.147044 1.083147 2.162633 43 H 3.409764 3.868967 3.377910 2.162654 1.083442 44 H 2.747580 3.986633 4.921123 4.979218 4.051201 45 H 3.461237 4.470207 5.690721 6.120292 5.428423 46 H 3.330877 3.676535 4.770534 5.477335 5.250282 47 H 4.011452 4.743220 5.668505 5.993568 5.430657 48 H 2.669678 3.205688 3.958149 4.274396 3.880727 31 32 33 34 35 31 C 0.000000 32 H 6.418013 0.000000 33 H 2.985818 4.161912 0.000000 34 H 4.435478 4.994130 4.912111 0.000000 35 H 2.822152 7.125651 4.728114 3.498444 0.000000 36 H 7.844379 8.812611 8.547291 5.247590 5.211758 37 H 9.098905 8.379187 9.217238 5.629258 6.804566 38 H 10.991711 9.098467 10.832023 7.005392 8.928328 39 H 9.429501 7.383462 9.446429 5.001582 8.073920 40 H 7.129433 6.498504 7.548126 2.761124 5.624298 41 H 3.366835 5.167467 4.090060 3.167278 4.520668 42 H 3.386855 7.827342 4.644383 6.929774 6.061159 43 H 2.135269 7.909061 3.969618 6.556985 4.570429 44 H 2.815211 5.159937 2.707176 3.629264 2.567141 45 H 4.111320 4.598338 3.801569 2.534373 3.067204 46 H 4.259879 7.379960 6.164473 2.658489 3.061154 47 H 4.436950 8.581049 6.758964 3.901855 2.515441 48 H 3.081065 7.837487 5.635934 3.752803 2.474131 36 37 38 39 40 36 H 0.000000 37 H 2.337796 0.000000 38 H 4.727632 2.458695 0.000000 39 H 6.289793 4.956286 4.301390 0.000000 40 H 4.745241 4.296888 4.955972 2.473252 0.000000 41 H 8.222956 8.794908 10.073499 7.346833 5.465957 42 H 11.094838 12.212036 13.882931 11.583988 9.516527 43 H 9.716013 11.119569 13.084937 11.536807 9.243720 44 H 5.992502 7.001367 8.948065 8.245336 6.077711 45 H 4.835475 5.443481 7.240687 6.600879 4.560633 46 H 5.818592 6.901877 8.479084 6.383700 4.042663 47 H 5.390994 7.006435 8.907267 7.553794 5.155083 48 H 6.713412 8.126204 9.938609 8.089516 5.702626 41 42 43 44 45 41 H 0.000000 42 H 4.287572 0.000000 43 H 4.950547 2.519719 0.000000 44 H 4.469194 5.975962 4.531003 0.000000 45 H 4.539591 7.175348 6.083765 1.772825 0.000000 46 H 3.515397 6.437724 6.085415 4.761213 4.407072 47 H 4.911110 6.913678 6.012123 4.912346 4.850361 48 H 3.562900 5.176076 4.579757 4.425856 4.754407 46 47 48 46 H 0.000000 47 H 1.776304 0.000000 48 H 1.774094 1.771600 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322530 0.0729748 0.0655059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5067102981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4642575655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.004068 0.000074 0.001123 Rot= 1.000000 0.000022 -0.000040 0.000095 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3518 704. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3422 1982. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99355896 A.U. after 8 cycles NFock= 8 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 0.000001024 0.000012737 0.000048384 2 9 0.000043942 -0.000035584 -0.000035395 3 9 0.000102796 -0.000034690 -0.000043128 4 8 0.000141737 -0.000000613 0.000076818 5 7 0.000294207 0.000157996 -0.000022352 6 7 -0.000023462 -0.000133350 0.000081314 7 7 0.000094635 0.000125818 -0.000096754 8 7 0.000162701 0.000019414 -0.000029411 9 7 0.000231349 -0.000171810 -0.000127602 10 6 -0.000189172 -0.000028805 -0.000016615 11 6 -0.000033733 -0.000036462 -0.000026247 12 6 -0.000134604 0.000005809 0.000052858 13 6 -0.000016519 0.000024158 -0.000037162 14 6 -0.000151602 -0.000033311 -0.000037070 15 6 0.000024224 -0.000002519 -0.000028809 16 6 -0.000080191 0.000048638 0.000021951 17 6 -0.000010669 0.000005050 -0.000022614 18 6 -0.000041264 0.000023681 -0.000041398 19 6 -0.000443775 0.000319480 0.000313392 20 6 -0.000032669 0.000006183 -0.000020197 21 6 -0.000041171 0.000036951 0.000091726 22 6 -0.000031438 -0.000010180 0.000185504 23 6 0.000182169 -0.000124638 -0.000279039 24 6 0.000066677 -0.000029967 -0.000070435 25 6 0.000086144 -0.000020971 -0.000061478 26 6 -0.000020228 0.000048412 0.000036517 27 6 -0.000006923 0.000020463 -0.000011980 28 6 -0.000067130 0.000018495 0.000053216 29 6 -0.000050218 0.000012696 0.000024153 30 6 -0.000016468 0.000023327 -0.000029659 31 6 -0.000018052 -0.000023562 0.000001392 32 1 -0.000015877 -0.000015202 -0.000002796 33 1 0.000002204 0.000004724 0.000039985 34 1 -0.000030781 -0.000089852 0.000022540 35 1 0.000005016 -0.000063695 0.000030505 36 1 -0.000018138 0.000004050 -0.000002827 37 1 0.000028771 -0.000032186 0.000015106 38 1 -0.000035889 0.000010875 -0.000010614 39 1 -0.000011182 0.000000569 -0.000039622 40 1 0.000014512 -0.000014109 0.000011644 41 1 0.000007645 -0.000025693 -0.000019576 42 1 -0.000013907 0.000010580 -0.000010007 43 1 0.000020300 0.000000313 -0.000009240 44 1 0.000058933 -0.000042216 0.000067238 45 1 -0.000031786 0.000006863 -0.000038682 46 1 -0.000008641 -0.000027953 -0.000001429 47 1 0.000022404 0.000040881 -0.000001485 48 1 -0.000015901 0.000009203 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443775 RMS 0.000087471 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 0.000592223 RMS 0.000056341 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= 3.11D-07 DEPred=-3.49D-06 R=-8.90D-02 Trust test=-8.90D-02 RLast= 1.65D-02 DXMaxT set to 1.26D-01 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00293 0.00426 0.00714 0.00878 Eigenvalues --- 0.01091 0.01109 0.01233 0.01556 0.01613 Eigenvalues --- 0.01687 0.01737 0.01797 0.01948 0.02097 Eigenvalues --- 0.02107 0.02157 0.02163 0.02189 0.02192 Eigenvalues --- 0.02198 0.02207 0.02212 0.02218 0.02221 Eigenvalues --- 0.02237 0.02243 0.02252 0.02257 0.02273 Eigenvalues --- 0.02278 0.02355 0.02416 0.02458 0.02525 Eigenvalues --- 0.02616 0.02996 0.04329 0.04520 0.05059 Eigenvalues --- 0.05381 0.05438 0.05575 0.05613 0.05880 Eigenvalues --- 0.06833 0.07391 0.08173 0.09456 0.12547 Eigenvalues --- 0.15322 0.15910 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16023 0.16072 0.16391 0.17862 Eigenvalues --- 0.18601 0.19298 0.20760 0.21876 0.22127 Eigenvalues --- 0.22297 0.22789 0.23236 0.23429 0.23633 Eigenvalues --- 0.23952 0.24182 0.24523 0.24871 0.24995 Eigenvalues --- 0.24998 0.25039 0.25153 0.25741 0.26130 Eigenvalues --- 0.26827 0.27927 0.28939 0.29346 0.30312 Eigenvalues --- 0.30815 0.32579 0.33142 0.34458 0.34516 Eigenvalues --- 0.34627 0.34646 0.34846 0.34992 0.35223 Eigenvalues --- 0.35382 0.35482 0.35506 0.35559 0.35568 Eigenvalues --- 0.35613 0.35810 0.35900 0.36043 0.36195 Eigenvalues --- 0.37520 0.38903 0.40239 0.41962 0.42593 Eigenvalues --- 0.43009 0.43441 0.43734 0.45852 0.46734 Eigenvalues --- 0.46809 0.46871 0.47048 0.47151 0.47548 Eigenvalues --- 0.47895 0.48210 0.48591 0.50246 0.52150 Eigenvalues --- 0.52216 0.53603 0.54024 0.55822 0.59649 Eigenvalues --- 0.63746 0.64655 1.28334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.03579070D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37776 0.42748 0.18091 0.00843 0.00542 Iteration 1 RMS(Cart)= 0.00188149 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27693 0.00000 -0.00002 -0.00009 -0.00011 3.27681 R2 3.24743 -0.00004 -0.00011 0.00005 -0.00007 3.24736 R3 2.56115 -0.00006 -0.00019 0.00013 -0.00007 2.56109 R4 2.53927 0.00012 0.00039 -0.00024 0.00016 2.53942 R5 2.65193 0.00016 0.00052 -0.00037 0.00016 2.65209 R6 1.83965 0.00006 0.00018 -0.00005 0.00013 1.83978 R7 2.55538 -0.00009 -0.00004 -0.00002 -0.00006 2.55532 R8 2.54138 0.00001 -0.00018 0.00013 -0.00005 2.54134 R9 2.73362 0.00015 0.00035 -0.00011 0.00024 2.73386 R10 2.49434 -0.00002 -0.00004 0.00005 0.00001 2.49435 R11 2.56885 0.00008 0.00010 -0.00006 0.00004 2.56889 R12 2.49566 0.00000 0.00014 -0.00007 0.00008 2.49574 R13 2.46131 0.00006 0.00003 0.00006 0.00009 2.46140 R14 2.60700 0.00001 0.00004 -0.00002 0.00002 2.60702 R15 2.19135 0.00015 0.00007 -0.00002 0.00005 2.19140 R16 2.04229 -0.00002 -0.00003 0.00002 -0.00001 2.04228 R17 2.04195 -0.00003 -0.00004 0.00000 -0.00004 2.04191 R18 2.93572 0.00006 -0.00004 0.00016 0.00012 2.93583 R19 2.06099 -0.00009 -0.00011 0.00002 -0.00009 2.06089 R20 2.06066 -0.00004 -0.00006 0.00000 -0.00006 2.06060 R21 2.95504 0.00006 0.00001 0.00011 0.00012 2.95516 R22 2.88413 0.00005 -0.00013 0.00018 0.00005 2.88417 R23 2.90170 0.00001 0.00001 0.00001 0.00002 2.90172 R24 2.84671 -0.00004 -0.00006 0.00007 0.00001 2.84672 R25 2.06428 -0.00005 -0.00004 -0.00004 -0.00008 2.06420 R26 2.06347 0.00001 0.00001 0.00001 0.00002 2.06349 R27 2.06451 -0.00004 0.00000 -0.00006 -0.00006 2.06445 R28 2.06412 0.00000 -0.00005 0.00006 0.00001 2.06413 R29 2.58125 0.00003 0.00001 0.00001 0.00001 2.58127 R30 2.04040 0.00001 -0.00001 0.00002 0.00001 2.04041 R31 2.78677 0.00003 0.00006 -0.00004 0.00002 2.78680 R32 2.71329 -0.00009 -0.00005 -0.00005 -0.00010 2.71318 R33 2.64549 0.00012 0.00005 0.00008 0.00013 2.64562 R34 2.64465 0.00012 0.00003 0.00010 0.00014 2.64479 R35 2.61840 -0.00002 0.00010 -0.00013 -0.00003 2.61837 R36 2.04947 -0.00003 -0.00005 0.00001 -0.00004 2.04943 R37 2.64449 0.00009 -0.00002 0.00014 0.00011 2.64461 R38 2.04830 0.00000 -0.00004 0.00004 0.00000 2.04829 R39 2.64348 0.00009 0.00004 0.00004 0.00009 2.64356 R40 2.61949 -0.00002 0.00007 -0.00011 -0.00003 2.61946 R41 2.04844 0.00000 -0.00005 0.00006 0.00001 2.04845 R42 2.04769 -0.00001 -0.00002 0.00001 -0.00001 2.04768 R43 2.63358 0.00002 0.00004 -0.00003 0.00001 2.63359 R44 2.63584 0.00000 -0.00001 0.00003 0.00001 2.63585 R45 2.61807 0.00000 -0.00010 0.00011 0.00000 2.61807 R46 2.04394 0.00001 0.00002 0.00000 0.00002 2.04396 R47 2.61731 0.00004 -0.00002 0.00004 0.00002 2.61733 R48 2.62754 -0.00004 -0.00001 -0.00001 -0.00002 2.62751 R49 2.04685 0.00001 0.00000 0.00001 0.00001 2.04686 R50 2.61575 0.00002 0.00007 -0.00006 0.00001 2.61576 R51 2.04741 -0.00001 -0.00002 0.00001 -0.00001 2.04740 A1 1.56299 -0.00002 -0.00011 0.00013 0.00002 1.56302 A2 1.86263 0.00002 0.00013 -0.00034 -0.00021 1.86242 A3 1.91251 0.00011 0.00033 -0.00020 0.00013 1.91264 A4 2.11106 -0.00010 -0.00027 0.00031 0.00004 2.11110 A5 2.25759 -0.00001 -0.00010 -0.00004 -0.00014 2.25745 A6 1.78813 -0.00013 -0.00050 0.00034 -0.00016 1.78797 A7 1.78587 -0.00013 -0.00045 0.00030 -0.00015 1.78572 A8 1.95835 -0.00008 -0.00009 -0.00001 -0.00010 1.95825 A9 2.00923 0.00014 0.00055 -0.00038 0.00017 2.00941 A10 2.12279 -0.00008 -0.00028 0.00014 -0.00013 2.12265 A11 2.15114 -0.00006 -0.00028 0.00024 -0.00004 2.15110 A12 1.92901 0.00000 0.00007 -0.00006 0.00000 1.92901 A13 2.14440 -0.00001 0.00004 -0.00003 0.00000 2.14440 A14 2.20976 0.00001 -0.00011 0.00010 -0.00001 2.20975 A15 1.95463 -0.00003 0.00000 0.00008 0.00008 1.95471 A16 1.90253 0.00000 -0.00029 0.00028 -0.00001 1.90252 A17 1.85847 0.00003 -0.00001 0.00009 0.00008 1.85855 A18 1.93014 0.00005 0.00039 -0.00017 0.00021 1.93036 A19 1.91801 -0.00002 -0.00011 -0.00009 -0.00020 1.91781 A20 1.89795 -0.00003 0.00001 -0.00018 -0.00018 1.89778 A21 1.91473 -0.00003 -0.00034 0.00017 -0.00017 1.91457 A22 1.92938 -0.00001 0.00017 -0.00021 -0.00003 1.92934 A23 1.86861 0.00003 0.00009 0.00000 0.00009 1.86869 A24 1.91549 0.00000 -0.00016 0.00018 0.00002 1.91551 A25 1.90776 0.00002 0.00016 -0.00001 0.00015 1.90791 A26 1.92727 -0.00001 0.00007 -0.00013 -0.00005 1.92722 A27 1.94350 0.00001 0.00034 -0.00037 -0.00003 1.94347 A28 1.92741 -0.00014 -0.00004 -0.00023 -0.00028 1.92713 A29 1.88447 0.00007 -0.00003 0.00026 0.00023 1.88470 A30 1.91450 0.00011 -0.00008 0.00027 0.00019 1.91469 A31 1.90293 -0.00005 -0.00005 -0.00004 -0.00009 1.90284 A32 1.88987 0.00000 -0.00015 0.00012 -0.00002 1.88985 A33 1.92149 0.00004 0.00039 -0.00027 0.00012 1.92161 A34 1.92655 -0.00003 -0.00022 0.00010 -0.00013 1.92642 A35 1.92869 -0.00001 -0.00005 0.00005 0.00000 1.92869 A36 1.89914 0.00000 -0.00010 0.00007 -0.00003 1.89911 A37 1.89593 0.00000 0.00013 -0.00006 0.00007 1.89600 A38 1.89132 0.00001 -0.00015 0.00012 -0.00004 1.89128 A39 1.98446 0.00006 0.00013 -0.00008 0.00005 1.98451 A40 2.14461 0.00004 -0.00029 0.00056 0.00027 2.14488 A41 2.15402 -0.00010 0.00015 -0.00046 -0.00031 2.15371 A42 1.92596 0.00002 0.00016 -0.00018 -0.00002 1.92594 A43 2.11065 -0.00003 -0.00013 0.00004 -0.00009 2.11056 A44 2.24634 0.00001 -0.00002 0.00015 0.00013 2.24647 A45 1.99290 0.00003 -0.00008 0.00012 0.00004 1.99294 A46 2.08173 -0.00001 0.00009 -0.00012 -0.00003 2.08170 A47 2.20851 -0.00002 -0.00001 -0.00001 -0.00002 2.20849 A48 2.11364 -0.00002 -0.00006 0.00001 -0.00004 2.11359 A49 2.09048 -0.00002 0.00004 -0.00008 -0.00004 2.09045 A50 2.07907 0.00003 0.00001 0.00007 0.00008 2.07914 A51 2.10650 -0.00001 0.00000 -0.00004 -0.00003 2.10647 A52 2.09961 0.00003 0.00005 0.00008 0.00013 2.09974 A53 2.07691 -0.00003 -0.00005 -0.00004 -0.00009 2.07682 A54 2.08851 -0.00006 -0.00010 -0.00001 -0.00011 2.08840 A55 2.10004 -0.00001 -0.00008 -0.00001 -0.00009 2.09995 A56 2.09459 0.00007 0.00018 0.00002 0.00020 2.09480 A57 2.09217 -0.00017 -0.00013 -0.00005 -0.00019 2.09198 A58 2.09373 0.00007 -0.00005 0.00003 -0.00002 2.09371 A59 2.09729 0.00010 0.00018 0.00003 0.00020 2.09749 A60 2.08885 -0.00005 -0.00015 0.00001 -0.00014 2.08872 A61 2.09443 0.00007 0.00019 0.00001 0.00020 2.09463 A62 2.09990 -0.00001 -0.00004 -0.00002 -0.00006 2.09984 A63 2.10610 -0.00001 0.00005 -0.00006 0.00000 2.10609 A64 2.08467 0.00003 0.00006 0.00005 0.00012 2.08479 A65 2.09240 -0.00002 -0.00011 0.00000 -0.00011 2.09229 A66 2.09871 0.00002 -0.00001 0.00004 0.00003 2.09874 A67 2.13988 0.00001 0.00005 -0.00002 0.00003 2.13991 A68 2.04414 -0.00004 -0.00004 -0.00002 -0.00005 2.04409 A69 2.09310 0.00001 -0.00003 0.00003 0.00000 2.09310 A70 2.08827 0.00001 0.00017 -0.00012 0.00005 2.08832 A71 2.10179 -0.00002 -0.00015 0.00009 -0.00005 2.10174 A72 2.06976 -0.00003 -0.00015 0.00008 -0.00007 2.06969 A73 2.07578 0.00003 0.00003 0.00002 0.00004 2.07582 A74 2.13764 0.00000 0.00013 -0.00009 0.00003 2.13767 A75 2.06252 0.00000 -0.00009 0.00007 -0.00002 2.06250 A76 2.10139 0.00001 0.00021 -0.00013 0.00008 2.10147 A77 2.11928 -0.00002 -0.00012 0.00005 -0.00006 2.11921 A78 2.08147 -0.00001 0.00002 -0.00004 -0.00002 2.08145 A79 2.11890 -0.00001 -0.00013 0.00008 -0.00006 2.11884 A80 2.08282 0.00003 0.00011 -0.00004 0.00007 2.08290 A81 2.08422 -0.00002 -0.00002 -0.00003 -0.00005 2.08417 A82 2.05143 -0.00001 0.00001 -0.00002 -0.00001 2.05142 A83 2.14749 0.00004 0.00001 0.00005 0.00006 2.14755 A84 3.13406 0.00059 0.00582 0.00215 0.00797 3.14203 A85 3.14101 0.00011 0.00173 -0.00103 0.00070 3.14171 D1 0.00024 -0.00002 0.00037 -0.00155 -0.00118 -0.00094 D2 3.12767 0.00000 -0.00058 0.00028 -0.00030 3.12737 D3 0.00802 0.00001 -0.00045 0.00159 0.00114 0.00917 D4 -3.11238 0.00000 -0.00043 0.00085 0.00043 -3.11195 D5 1.24426 0.00003 0.00096 0.00150 0.00246 1.24672 D6 -0.87052 0.00005 0.00126 0.00131 0.00257 -0.86795 D7 -2.97055 0.00005 0.00102 0.00158 0.00260 -2.96795 D8 0.00551 0.00001 0.00013 0.00005 0.00018 0.00569 D9 3.08477 0.00001 -0.00052 0.00120 0.00068 3.08545 D10 -0.00686 -0.00001 -0.00014 0.00005 -0.00009 -0.00695 D11 3.14045 0.00001 0.00060 -0.00034 0.00026 3.14071 D12 -3.07931 -0.00001 0.00059 -0.00125 -0.00066 -3.07996 D13 0.06800 0.00001 0.00133 -0.00163 -0.00031 0.06769 D14 -1.59315 0.00003 0.00011 0.00112 0.00123 -1.59192 D15 2.54851 -0.00001 -0.00017 0.00109 0.00092 2.54942 D16 0.50380 0.00000 -0.00002 0.00111 0.00109 0.50489 D17 1.47247 0.00004 -0.00067 0.00253 0.00186 1.47433 D18 -0.66906 0.00000 -0.00095 0.00249 0.00154 -0.66752 D19 -2.71377 0.00001 -0.00081 0.00252 0.00171 -2.71206 D20 -0.00259 -0.00001 -0.00009 -0.00013 -0.00022 -0.00281 D21 3.13186 0.00000 0.00005 -0.00001 0.00004 3.13190 D22 -0.00132 0.00001 0.00001 0.00016 0.00017 -0.00115 D23 -3.13564 -0.00001 -0.00013 0.00003 -0.00009 -3.13574 D24 0.00484 0.00000 0.00007 -0.00011 -0.00004 0.00480 D25 3.14046 -0.00002 -0.00069 0.00029 -0.00041 3.14005 D26 -0.00846 0.00002 -0.00018 0.00105 0.00087 -0.00759 D27 -3.13580 0.00000 0.00078 -0.00080 -0.00002 -3.13582 D28 0.01505 -0.00001 -0.00018 0.00023 0.00005 0.01510 D29 -3.13700 0.00000 0.00009 -0.00027 -0.00019 -3.13719 D30 0.94211 0.00002 0.00061 -0.00106 -0.00045 0.94167 D31 3.06524 -0.00001 0.00051 -0.00110 -0.00058 3.06466 D32 -1.10187 -0.00001 0.00061 -0.00115 -0.00054 -1.10241 D33 3.06789 0.00003 0.00051 -0.00076 -0.00025 3.06764 D34 -1.09217 0.00000 0.00041 -0.00080 -0.00039 -1.09256 D35 1.02390 0.00000 0.00050 -0.00085 -0.00035 1.02355 D36 -1.11974 0.00001 0.00069 -0.00116 -0.00047 -1.12020 D37 1.00339 -0.00001 0.00059 -0.00120 -0.00060 1.00278 D38 3.11946 -0.00001 0.00068 -0.00125 -0.00056 3.11890 D39 -1.03795 -0.00004 -0.00101 0.00051 -0.00051 -1.03845 D40 1.09352 0.00001 -0.00091 0.00043 -0.00047 1.09305 D41 -3.12644 -0.00003 -0.00113 0.00061 -0.00052 -3.12696 D42 3.13091 0.00000 -0.00060 0.00032 -0.00029 3.13062 D43 -1.02081 0.00005 -0.00050 0.00024 -0.00026 -1.02106 D44 1.04242 0.00001 -0.00072 0.00041 -0.00030 1.04211 D45 1.02661 -0.00002 -0.00075 0.00029 -0.00045 1.02616 D46 -3.12510 0.00003 -0.00064 0.00022 -0.00042 -3.12552 D47 -1.06188 -0.00001 -0.00086 0.00039 -0.00047 -1.06235 D48 -0.03019 0.00000 -0.00057 -0.00019 -0.00077 -0.03096 D49 -3.13821 -0.00002 -0.00069 -0.00057 -0.00126 -3.13947 D50 2.04270 -0.00002 -0.00083 0.00000 -0.00083 2.04187 D51 -1.06532 -0.00003 -0.00096 -0.00037 -0.00133 -1.06664 D52 -2.13157 -0.00001 -0.00088 0.00013 -0.00075 -2.13231 D53 1.04360 -0.00002 -0.00100 -0.00024 -0.00124 1.04236 D54 1.00406 -0.00004 0.00070 -0.00038 0.00031 1.00437 D55 3.10103 -0.00004 0.00068 -0.00041 0.00028 3.10131 D56 -1.09029 -0.00006 0.00031 -0.00017 0.00015 -1.09014 D57 -1.13486 0.00005 0.00057 -0.00002 0.00055 -1.13431 D58 0.96211 0.00005 0.00056 -0.00005 0.00051 0.96262 D59 3.05398 0.00003 0.00019 0.00019 0.00038 3.05436 D60 3.08157 0.00002 0.00083 -0.00031 0.00052 3.08209 D61 -1.10465 0.00002 0.00081 -0.00033 0.00048 -1.10417 D62 0.98722 0.00000 0.00045 -0.00009 0.00036 0.98758 D63 2.37103 0.00000 0.00320 -0.00377 -0.00057 2.37046 D64 -0.78611 0.00002 0.00217 -0.00176 0.00040 -0.78571 D65 -1.76372 0.00000 0.00355 -0.00421 -0.00066 -1.76438 D66 1.36233 0.00002 0.00251 -0.00220 0.00031 1.36264 D67 0.31111 0.00000 0.00336 -0.00403 -0.00067 0.31044 D68 -2.84603 0.00002 0.00232 -0.00202 0.00030 -2.84573 D69 -0.01456 -0.00001 0.00045 -0.00138 -0.00093 -0.01549 D70 3.13839 -0.00001 0.00016 -0.00083 -0.00067 3.13771 D71 3.10373 0.00000 0.00043 -0.00057 -0.00014 3.10359 D72 -0.02650 0.00000 0.00014 -0.00002 0.00011 -0.02639 D73 2.83026 0.00000 -0.00068 0.00137 0.00069 2.83095 D74 -0.30967 0.00001 -0.00062 0.00135 0.00074 -0.30893 D75 -0.32321 0.00001 -0.00038 0.00080 0.00043 -0.32279 D76 2.82005 0.00001 -0.00032 0.00079 0.00047 2.82052 D77 3.13136 0.00000 0.00017 -0.00009 0.00008 3.13143 D78 -0.02974 0.00001 0.00032 -0.00007 0.00025 -0.02949 D79 -0.01189 0.00000 0.00011 -0.00008 0.00003 -0.01186 D80 3.11020 0.00001 0.00026 -0.00005 0.00020 3.11040 D81 -3.13497 0.00000 -0.00015 0.00006 -0.00010 -3.13506 D82 0.00074 0.00000 -0.00022 0.00008 -0.00014 0.00060 D83 0.00826 0.00000 -0.00009 0.00004 -0.00005 0.00821 D84 -3.13922 0.00000 -0.00016 0.00007 -0.00009 -3.13931 D85 0.00724 0.00000 0.00001 0.00003 0.00003 0.00727 D86 3.13893 0.00000 -0.00002 0.00010 0.00008 3.13901 D87 -3.11510 0.00000 -0.00014 0.00000 -0.00014 -3.11524 D88 0.01659 0.00000 -0.00016 0.00007 -0.00009 0.01650 D89 3.13895 -0.00001 -0.00026 0.00018 -0.00007 3.13887 D90 0.00114 -0.00001 -0.00014 0.00006 -0.00008 0.00106 D91 0.00722 -0.00001 -0.00023 0.00011 -0.00012 0.00711 D92 -3.13058 0.00000 -0.00011 -0.00001 -0.00012 -3.13071 D93 3.14067 0.00001 0.00027 -0.00022 0.00005 3.14072 D94 0.00185 0.00001 0.00026 -0.00017 0.00009 0.00194 D95 -0.00472 0.00000 0.00015 -0.00009 0.00006 -0.00466 D96 3.13966 0.00000 0.00014 -0.00004 0.00009 3.13975 D97 -0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00004 D98 -3.13573 0.00000 0.00003 0.00002 0.00005 -3.13568 D99 3.13875 0.00000 -0.00002 -0.00001 -0.00003 3.13873 D100 0.00307 0.00000 0.00004 -0.00003 0.00001 0.00309 D101 -3.10871 0.00000 -0.00001 -0.00016 -0.00017 -3.10888 D102 0.02599 0.00000 0.00028 -0.00030 -0.00002 0.02597 D103 0.00111 0.00001 0.00011 0.00019 0.00030 0.00141 D104 3.13581 0.00002 0.00040 0.00005 0.00045 3.13625 D105 -0.02356 -0.00001 -0.00029 0.00062 0.00033 -0.02323 D106 3.10735 0.00000 0.00016 0.00002 0.00018 3.10753 D107 -3.13256 -0.00002 -0.00041 0.00026 -0.00015 -3.13271 D108 -0.00166 -0.00001 0.00004 -0.00034 -0.00030 -0.00196 D109 3.13982 0.00000 -0.00006 -0.00007 -0.00012 3.13970 D110 0.00023 -0.00001 -0.00022 0.00009 -0.00012 0.00011 D111 0.00518 -0.00001 -0.00035 0.00007 -0.00028 0.00491 D112 -3.13441 -0.00001 -0.00050 0.00023 -0.00028 -3.13469 D113 -3.14068 0.00000 0.00000 -0.00007 -0.00007 -3.14074 D114 0.00001 0.00000 -0.00001 0.00005 0.00004 0.00004 D115 -0.00109 0.00000 0.00016 -0.00023 -0.00007 -0.00116 D116 3.13960 0.00000 0.00015 -0.00011 0.00004 3.13963 D117 0.00056 0.00000 -0.00001 0.00009 0.00007 0.00063 D118 3.14124 0.00000 -0.00001 0.00006 0.00005 3.14130 D119 -3.14011 0.00000 0.00000 -0.00003 -0.00003 -3.14014 D120 0.00057 0.00000 0.00001 -0.00006 -0.00005 0.00052 D121 3.13192 0.00001 0.00035 -0.00039 -0.00003 3.13189 D122 0.00083 0.00000 -0.00009 0.00020 0.00012 0.00094 D123 -0.00878 0.00001 0.00035 -0.00036 -0.00001 -0.00879 D124 -3.13987 0.00000 -0.00009 0.00023 0.00014 -3.13974 Item Value Threshold Converged? Maximum Force 0.000592 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.015409 0.000006 NO RMS Displacement 0.001882 0.000004 NO Predicted change in Energy=-3.065679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993150 7.923047 6.672488 2 9 0 -2.015561 10.809796 2.836031 3 9 0 2.402238 9.480741 -0.008122 4 8 0 1.072490 8.394859 4.461318 5 7 0 1.119462 11.162478 5.089284 6 7 0 2.142231 10.898431 5.933508 7 7 0 2.717665 12.529273 4.476279 8 7 0 -0.509867 7.359574 6.485019 9 7 0 3.789893 4.288823 11.982806 10 6 0 3.071866 11.742640 5.526854 11 6 0 1.483324 12.129953 4.228975 12 6 0 -0.105869 10.395186 5.141816 13 6 0 -0.065927 9.168991 4.188689 14 6 0 -1.364879 8.317084 4.368856 15 6 0 -1.370813 7.101433 3.430776 16 6 0 -1.497736 7.857088 5.797162 17 6 0 -2.209295 7.232930 8.037155 18 6 0 -0.889979 7.008214 7.763805 19 6 0 2.998418 4.750726 11.272190 20 6 0 0.111064 6.432764 8.681159 21 6 0 -0.107493 6.403298 10.063681 22 6 0 0.833550 5.849739 10.916821 23 6 0 2.018793 5.322361 10.391870 24 6 0 2.252942 5.354999 9.013079 25 6 0 1.302656 5.907341 8.168506 26 6 0 0.057027 9.654142 2.746845 27 6 0 1.182315 9.330901 1.990894 28 6 0 1.305038 9.807197 0.695716 29 6 0 0.342007 10.606902 0.102969 30 6 0 -0.786317 10.935772 0.845936 31 6 0 -0.907301 10.458417 2.139577 32 1 0 4.037593 11.797277 6.008889 33 1 0 0.826244 12.507022 3.458511 34 1 0 0.915988 7.958832 5.317605 35 1 0 -2.220888 8.953225 4.132741 36 1 0 -2.757736 7.017278 8.941887 37 1 0 -1.010999 6.831144 10.484153 38 1 0 0.659180 5.832276 11.986471 39 1 0 3.172689 4.947285 8.609494 40 1 0 1.478176 5.929377 7.099457 41 1 0 1.958150 8.713604 2.423232 42 1 0 0.473268 10.962276 -0.911771 43 1 0 -1.571762 11.558073 0.434053 44 1 0 -0.944100 11.047135 4.893436 45 1 0 -0.216874 10.059603 6.173360 46 1 0 -0.488386 6.484025 3.611032 47 1 0 -2.264570 6.495983 3.598404 48 1 0 -1.364128 7.423489 2.387062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899735 0.000000 3 F 8.727381 5.419644 0.000000 4 O 4.652022 4.243765 4.787825 0.000000 5 N 5.469372 3.876842 5.518813 2.838355 0.000000 6 N 5.980898 5.185504 6.113953 3.095086 1.352217 7 N 7.658594 5.296267 5.431657 4.449741 2.190469 8 N 2.553300 5.242734 7.425671 2.769664 4.366333 9 N 9.349691 12.644757 13.140165 8.989805 10.094502 10 C 7.258526 5.830321 6.016689 4.042339 2.083252 11 C 6.611175 3.990652 5.080918 3.764797 1.344817 12 C 4.097660 3.022494 5.800748 2.419279 1.446698 13 C 4.036121 2.884961 4.878755 1.403424 2.488013 14 C 2.848377 2.997758 5.890943 2.440362 3.845417 15 C 3.716950 3.810692 5.632321 2.950373 5.044225 16 C 1.734015 4.213659 7.179650 2.946140 4.275093 17 C 1.718431 6.315315 9.541770 4.990672 5.933963 18 C 2.539925 6.324707 8.795166 4.084176 5.333744 19 C 8.192665 11.533477 12.246384 7.960960 9.103261 20 C 3.986458 7.605687 9.489112 4.751970 6.024005 21 C 4.704980 8.677377 10.826385 6.061777 6.992842 22 C 6.079194 9.900442 11.618921 6.943215 7.890952 23 C 6.761431 10.172446 11.207096 6.745901 7.939344 24 C 6.292433 9.280671 9.920993 5.599352 7.099842 25 C 4.975449 7.967429 8.990857 4.470343 6.093573 26 C 5.264119 2.374681 3.622144 2.357197 2.981755 27 C 6.429144 3.623230 2.346642 2.644094 3.599812 28 C 7.599095 4.075846 1.343805 4.028465 4.601593 29 C 7.841233 3.615096 2.350560 4.941856 5.077049 30 C 6.920645 2.342517 3.607411 4.793995 4.657186 31 C 5.596977 1.355269 4.064666 3.683521 3.647498 32 H 8.054897 6.905275 6.651703 4.771085 3.124761 33 H 6.777186 3.368073 4.864122 4.239828 2.133822 34 H 4.137432 4.783323 5.734851 0.973571 3.218211 35 H 2.847449 2.273868 6.228830 3.356498 4.117489 36 H 2.454793 7.226029 10.620577 6.053418 6.859876 37 H 4.432828 8.679435 11.347175 6.562063 7.239056 38 H 6.778588 10.754557 12.657797 7.960250 8.728924 39 H 7.115105 9.727273 9.767759 5.788260 7.432109 40 H 4.914242 7.362166 7.998985 3.633588 5.617368 41 H 6.572406 4.511629 2.587894 2.244947 3.715940 42 H 8.875469 4.501504 2.594697 5.985047 6.039065 43 H 7.358793 2.554677 4.505942 5.763407 5.391693 44 H 4.138062 2.331796 6.138146 3.359751 2.076042 45 H 3.538603 3.864690 6.738364 2.713839 2.043856 46 H 4.209173 4.652438 5.516728 2.609714 5.163170 47 H 3.466602 4.387733 6.610212 3.935266 5.954038 48 H 4.611740 3.477501 4.914744 3.344130 5.239299 6 7 8 9 10 6 N 0.000000 7 N 2.261478 0.000000 8 N 4.456601 6.416991 0.000000 9 N 9.110198 11.198331 7.625162 0.000000 10 C 1.319954 1.359395 5.740920 9.887076 0.000000 11 C 2.203687 1.320687 5.640838 11.266121 2.087575 12 C 2.435977 3.601335 3.344001 9.963120 3.473023 13 C 3.303228 4.372937 2.957060 9.971542 4.273184 14 C 4.627235 5.866961 2.475079 10.038465 5.723644 15 C 5.746506 6.875331 3.183750 10.376939 6.758087 16 C 4.745283 6.429902 1.302518 8.885591 6.004319 17 C 6.066054 8.062631 2.305043 7.760553 7.384427 18 C 5.260996 7.369193 1.379577 6.862671 6.566198 19 C 8.187116 10.332909 6.483144 1.159639 9.049925 20 C 5.622936 7.851293 2.463242 5.388055 6.849145 21 C 6.505829 8.759460 3.726015 4.831528 7.694134 22 C 7.213552 9.468190 4.870855 3.508952 8.293858 23 C 7.140363 9.349984 5.080142 2.595394 8.123874 24 C 6.342370 8.501101 4.247649 3.509733 7.323002 25 C 5.532728 7.712637 2.868510 4.832684 6.645235 26 C 4.006389 4.282092 4.422710 11.314765 4.602122 27 C 4.350034 4.331746 5.191028 11.491750 4.678664 28 C 5.415362 4.868045 6.542229 12.807238 5.496136 29 C 6.109090 5.335269 7.211199 13.890160 6.177423 30 C 5.870364 5.291174 6.683178 13.753308 6.119444 31 C 4.887451 4.784246 5.351976 12.530630 5.381138 32 H 2.099048 2.151027 6.371758 9.598225 1.080727 33 H 3.231872 2.147981 6.118919 12.205967 3.147244 34 H 3.244111 4.984255 1.937789 8.133462 4.359909 35 H 5.105232 6.107000 3.316704 10.932047 6.143097 36 H 6.937101 8.961236 3.347579 7.717713 8.244742 37 H 6.869793 9.081088 4.064904 5.635416 8.085011 38 H 8.031422 10.270838 5.827974 3.490505 9.081856 39 H 6.605973 8.647372 4.888123 3.491955 7.462552 40 H 5.147029 7.209440 2.524938 5.646463 6.229523 41 H 4.138767 4.398999 4.941925 10.692026 4.477487 42 H 7.046088 6.043499 8.286044 14.893122 6.986957 43 H 6.668799 5.973442 7.441049 14.661618 6.894489 44 H 3.260261 3.972314 4.039777 10.878632 4.124674 45 H 2.515261 4.194147 2.733703 9.116235 3.750519 46 H 5.639239 6.897277 3.004472 9.654490 6.633159 47 H 6.652379 7.873621 3.486735 10.574794 7.728122 48 H 6.078409 6.862572 4.186538 11.334388 6.942003 11 12 13 14 15 11 C 0.000000 12 C 2.523535 0.000000 13 C 3.342020 1.553576 0.000000 14 C 4.761281 2.549721 1.563804 0.000000 15 C 5.836885 3.921294 2.559679 1.535525 0.000000 16 C 5.440891 2.967947 2.521577 1.506421 2.487349 17 C 7.219315 4.775694 4.811762 3.917250 4.683916 18 C 6.660315 4.354450 4.257872 3.669380 4.360623 19 C 10.312874 8.892581 8.893102 8.911413 9.279212 20 C 7.359552 5.317405 5.263132 4.932041 5.496326 21 C 8.328809 6.337185 6.493560 6.137966 6.788136 22 C 9.197313 7.409066 7.556073 7.334624 7.903595 23 C 9.198441 7.603342 7.590921 7.529562 7.944266 24 C 8.329463 6.778949 6.572551 6.590249 6.880678 25 C 7.367051 5.593348 5.324502 5.230673 5.569504 26 C 3.218800 2.512283 1.526238 2.537807 3.003800 27 C 3.596430 3.566572 2.532711 3.629150 3.682696 28 C 4.232127 4.701509 3.806272 4.779210 4.686351 29 C 4.543810 5.063141 4.350529 5.133665 5.127998 30 C 4.245267 4.382901 3.848957 4.427553 4.661028 31 C 3.588134 3.108011 2.563082 3.124799 3.626483 32 H 3.130984 4.459367 5.201912 6.632357 7.612389 33 H 1.080532 2.856958 3.531512 4.815115 5.835085 34 H 4.348016 2.647813 1.924342 2.496161 3.086213 35 H 4.880784 2.751507 2.166459 1.092326 2.155114 36 H 8.144788 5.734387 5.870997 4.954004 5.683571 37 H 8.568913 6.485539 6.781708 6.303182 7.067718 38 H 10.025901 8.261643 8.512629 8.264329 8.884343 39 H 8.581003 7.242468 6.917727 7.065980 7.218232 40 H 6.832777 5.126890 4.620814 4.608718 4.790581 41 H 3.893277 3.805074 2.724170 3.871072 3.833567 42 H 5.367583 6.107611 5.433350 6.185535 6.096266 43 H 4.905307 5.065983 4.698143 5.101910 5.374232 44 H 2.739779 1.090579 2.189813 2.811657 4.229659 45 H 3.310234 1.090422 2.180572 2.758718 4.195725 46 H 6.012154 4.217439 2.778705 2.168558 1.091953 47 H 6.796024 4.716555 3.511046 2.172430 1.092461 48 H 5.800985 4.242978 2.824529 2.173941 1.092293 16 17 18 19 20 16 C 0.000000 17 C 2.431761 0.000000 18 C 2.226576 1.365947 0.000000 19 C 7.735685 6.614156 5.703038 0.000000 20 C 3.596439 2.537533 1.474710 4.228416 0.000000 21 C 4.716934 3.035237 2.503525 3.719969 1.400001 22 C 5.972876 4.411870 3.775463 2.453726 2.420761 23 C 6.316816 5.203046 4.267292 1.435756 2.792661 24 C 5.538064 4.938686 3.764540 2.454478 2.420618 25 C 4.155356 3.756094 2.486635 3.721051 1.399562 26 C 3.866669 6.243867 5.750448 10.265319 6.752502 27 C 4.882876 7.243051 6.558642 10.508030 7.369290 28 C 6.138665 8.536634 7.912666 11.844713 8.750981 29 C 6.585587 8.991337 8.553172 12.888088 9.542647 30 C 5.873589 8.212767 7.955713 12.699834 9.081469 31 C 4.526970 6.846925 6.598193 11.455872 7.748242 32 H 6.797778 7.998171 7.091955 8.856416 7.164961 33 H 5.700180 7.615414 7.191514 11.221945 8.042646 34 H 2.463004 4.205982 3.185763 7.077114 3.780249 35 H 2.120085 4.266614 4.328858 9.791521 5.699020 36 H 3.490298 1.079737 2.208274 6.610664 2.939328 37 H 4.822588 2.754114 2.728789 4.585254 2.160675 38 H 6.860007 5.078098 4.649046 2.674319 3.403837 39 H 6.179727 5.875159 4.633345 2.675623 3.403723 40 H 3.777313 4.021936 2.685778 4.594786 2.150389 41 H 4.905117 7.146757 6.288236 9.751442 6.911990 42 H 7.650937 10.059197 9.631130 13.907144 10.614706 43 H 6.516572 8.770432 8.653977 13.590134 9.854718 44 H 3.361492 5.102142 4.955283 9.791665 6.062395 45 H 2.575501 3.928557 3.506218 8.032456 4.421602 46 H 2.771868 4.807593 4.204947 8.593921 5.105698 47 H 2.697254 4.499851 4.416158 9.467415 5.610885 48 H 3.440151 5.716132 5.413560 10.252852 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407743 1.399465 0.000000 24 C 2.788253 2.425629 1.398913 0.000000 25 C 2.413749 2.788658 2.407987 1.386156 0.000000 26 C 8.008192 9.045716 9.003292 7.910143 6.707050 27 C 8.683568 9.587090 9.345828 8.140339 7.063862 28 C 10.066803 10.970631 10.706942 9.481514 8.429203 29 C 10.820726 11.824195 11.687578 10.517804 9.384115 30 C 10.294218 11.398000 11.423829 10.348156 9.125182 31 C 8.937287 10.065311 10.150933 9.125626 7.870463 32 H 7.919475 8.350263 8.075309 7.328921 6.843623 33 H 9.041880 9.997292 10.055496 9.167340 8.121996 34 H 5.098278 5.983835 5.823687 4.714225 3.533520 35 H 6.792982 8.061324 8.386582 7.535256 6.162805 36 H 2.942648 4.261554 5.271662 5.279691 4.279820 37 H 1.084514 2.133709 3.385938 3.872515 3.401269 38 H 2.147318 1.083911 2.156690 3.407189 3.872538 39 H 3.872238 3.407308 2.156159 1.083995 2.147836 40 H 3.394933 3.872228 3.391271 2.142924 1.083586 41 H 8.245050 9.033686 8.660450 7.402244 6.427516 42 H 11.898828 12.891214 12.726728 11.537393 10.425530 43 H 11.020232 12.176166 12.285533 11.256384 10.000741 44 H 6.999754 8.151940 8.472576 7.719647 6.495497 45 H 5.339956 6.428589 6.725734 6.024724 4.850862 46 H 6.464385 7.451468 7.322239 6.162117 4.930615 47 H 6.816258 7.973406 8.116389 7.143421 5.827300 48 H 7.845406 8.947807 8.940685 7.827256 6.544886 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405844 1.385425 0.000000 29 C 2.824720 2.428694 1.385029 0.000000 30 C 2.442797 2.786045 2.381178 1.390421 0.000000 31 C 1.394834 2.379054 2.720894 2.393865 1.384200 32 H 5.574842 5.511797 6.297387 7.067831 7.118172 33 H 3.039257 3.516878 3.892471 3.886463 3.448873 34 H 3.196982 3.608394 4.992962 5.876577 5.635231 35 H 2.756971 4.038805 4.997455 5.053924 4.097752 36 H 7.297568 8.318243 9.606722 10.030966 9.207905 37 H 8.305175 9.121122 10.489729 11.129059 10.478248 38 H 10.016983 10.603095 11.987421 12.810748 12.338827 39 H 8.138335 8.184347 9.472842 10.602122 10.573955 40 H 5.902438 6.144536 7.488348 8.492406 8.324568 41 H 2.145601 1.081615 2.146348 3.402957 3.867556 42 H 3.907677 3.404349 2.147106 1.083152 2.162589 43 H 3.409826 3.868978 3.377871 2.162604 1.083435 44 H 2.747824 3.986459 4.921068 4.979603 4.052104 45 H 3.461275 4.470096 5.690738 6.120582 5.428939 46 H 3.330756 3.677063 4.770629 5.476693 5.249053 47 H 4.011102 4.743613 5.668495 5.992659 5.428907 48 H 2.669258 3.206173 3.958177 4.273418 3.878797 31 32 33 34 35 31 C 0.000000 32 H 6.419977 0.000000 33 H 2.990243 4.161842 0.000000 34 H 4.435332 4.995594 4.914298 0.000000 35 H 2.822024 7.125809 4.729596 3.497529 0.000000 36 H 7.844551 8.810640 8.546907 5.245779 5.211908 37 H 9.099441 8.377276 9.216871 5.628337 6.804961 38 H 10.991650 9.095406 10.830801 7.004425 8.928392 39 H 9.427551 7.377913 9.443943 4.999865 8.073384 40 H 7.127631 6.494014 7.546319 2.758576 5.623889 41 H 3.366845 5.166242 4.091825 3.167519 4.521526 42 H 3.386823 7.829251 4.648676 6.929776 6.061507 43 H 2.135313 7.912072 3.974705 6.556868 4.570218 44 H 2.816325 5.159866 2.706363 3.630077 2.567743 45 H 4.111831 4.598592 3.801100 2.535534 3.066639 46 H 4.258692 7.380030 6.166685 2.657011 3.061158 47 H 4.435227 8.580875 6.760569 3.900195 2.515047 48 H 3.079079 7.837490 5.638088 3.751479 2.474171 36 37 38 39 40 36 H 0.000000 37 H 2.337589 0.000000 38 H 4.727476 2.458494 0.000000 39 H 6.290095 4.956461 4.301734 0.000000 40 H 4.745632 4.297132 4.956117 2.473073 0.000000 41 H 8.222528 8.794200 10.071987 7.343711 5.463458 42 H 11.094908 12.212141 13.882223 11.581082 9.514184 43 H 9.716409 11.120379 13.085114 11.534737 9.241859 44 H 5.993244 7.002512 8.948542 8.244101 6.076627 45 H 4.834922 5.443944 7.240858 6.599976 4.559564 46 H 5.818275 6.901696 8.478777 6.383546 4.042785 47 H 5.391454 7.006947 8.907777 7.554685 5.156215 48 H 6.713634 8.126404 9.938530 8.089063 5.702431 41 42 43 44 45 41 H 0.000000 42 H 4.287615 0.000000 43 H 4.950567 2.519596 0.000000 44 H 4.468817 5.976333 4.532231 0.000000 45 H 4.539372 7.175667 6.084470 1.772648 0.000000 46 H 3.516735 6.437022 6.083820 4.761743 4.407267 47 H 4.912253 6.912685 6.009813 4.912609 4.850036 48 H 3.564160 5.175069 4.577351 4.425962 4.754087 46 47 48 46 H 0.000000 47 H 1.776269 0.000000 48 H 1.774153 1.771556 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321252 0.0730076 0.0655266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5613789972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5189293611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000566 0.000139 -0.000144 Rot= 1.000000 -0.000004 -0.000026 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3653 3476. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3670 3580. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356169 A.U. after 8 cycles NFock= 8 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 -0.000032898 -0.000077910 -0.000015691 2 9 0.000029202 -0.000015065 -0.000017035 3 9 0.000050030 -0.000018001 -0.000020974 4 8 0.000065102 -0.000001919 0.000024659 5 7 0.000146508 0.000079032 -0.000045690 6 7 -0.000028422 -0.000051072 0.000064826 7 7 0.000047445 0.000079851 -0.000058288 8 7 0.000043647 -0.000046705 -0.000003990 9 7 0.000015254 -0.000055099 0.000078992 10 6 -0.000105184 -0.000049123 -0.000015183 11 6 -0.000012973 -0.000015874 -0.000015877 12 6 -0.000060756 -0.000014993 0.000035144 13 6 0.000019940 0.000023409 -0.000050602 14 6 -0.000111690 -0.000026053 -0.000013654 15 6 0.000022618 -0.000003226 -0.000007723 16 6 -0.000013432 0.000118617 0.000028903 17 6 0.000020056 0.000086718 0.000005705 18 6 -0.000024530 -0.000038295 -0.000030800 19 6 -0.000000851 0.000087847 -0.000148550 20 6 -0.000019378 -0.000002741 -0.000003455 21 6 -0.000035168 0.000026431 0.000034638 22 6 -0.000006290 -0.000007995 0.000061690 23 6 -0.000043950 -0.000019374 0.000035242 24 6 0.000077773 -0.000038614 -0.000023216 25 6 0.000031687 -0.000004090 -0.000015685 26 6 -0.000025100 0.000040801 0.000028013 27 6 -0.000001039 0.000023187 -0.000009773 28 6 -0.000020448 0.000008122 0.000029670 29 6 -0.000038957 -0.000000548 0.000015121 30 6 -0.000008630 0.000014192 -0.000022383 31 6 0.000012076 0.000013806 0.000020446 32 1 -0.000008662 -0.000008741 -0.000003184 33 1 -0.000007318 -0.000004584 0.000022975 34 1 0.000015345 -0.000047533 0.000031091 35 1 0.000003116 -0.000041724 0.000022540 36 1 -0.000003003 0.000011469 0.000000022 37 1 0.000013317 -0.000015025 0.000000661 38 1 -0.000016659 0.000004882 -0.000010386 39 1 -0.000008768 0.000000001 -0.000014106 40 1 0.000005414 -0.000009138 0.000010162 41 1 0.000005560 -0.000016498 -0.000011051 42 1 -0.000005781 0.000006608 -0.000006531 43 1 0.000012211 0.000000744 -0.000004450 44 1 0.000034069 -0.000016231 0.000029733 45 1 -0.000016155 0.000009498 -0.000014909 46 1 -0.000009857 -0.000017431 -0.000006335 47 1 0.000006406 0.000021531 -0.000000106 48 1 -0.000010874 0.000006856 0.000009398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148550 RMS 0.000038564 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 0.000103742 RMS 0.000024295 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= -2.73D-06 DEPred=-3.07D-06 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 2.1213D-01 3.2793D-02 Trust test= 8.91D-01 RLast= 1.09D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00275 0.00297 0.00392 0.00755 0.00900 Eigenvalues --- 0.01092 0.01108 0.01287 0.01591 0.01608 Eigenvalues --- 0.01679 0.01797 0.01866 0.01979 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02192 0.02192 Eigenvalues --- 0.02205 0.02208 0.02215 0.02219 0.02223 Eigenvalues --- 0.02239 0.02243 0.02252 0.02263 0.02273 Eigenvalues --- 0.02278 0.02376 0.02459 0.02512 0.02541 Eigenvalues --- 0.02900 0.03522 0.04425 0.04718 0.05094 Eigenvalues --- 0.05412 0.05584 0.05616 0.05726 0.05882 Eigenvalues --- 0.06889 0.08099 0.08283 0.09487 0.12691 Eigenvalues --- 0.15657 0.15932 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16015 0.16038 0.16060 0.16540 0.17330 Eigenvalues --- 0.18610 0.19223 0.20693 0.22032 0.22258 Eigenvalues --- 0.22530 0.22965 0.23211 0.23401 0.23612 Eigenvalues --- 0.23980 0.24151 0.24629 0.24963 0.24994 Eigenvalues --- 0.24999 0.25027 0.25310 0.25679 0.25878 Eigenvalues --- 0.26496 0.27937 0.28945 0.29461 0.30106 Eigenvalues --- 0.30808 0.32881 0.33633 0.34494 0.34580 Eigenvalues --- 0.34628 0.34635 0.34793 0.34973 0.35289 Eigenvalues --- 0.35412 0.35502 0.35506 0.35564 0.35570 Eigenvalues --- 0.35609 0.35804 0.35899 0.36039 0.36321 Eigenvalues --- 0.38336 0.38765 0.40151 0.41993 0.42592 Eigenvalues --- 0.43108 0.43449 0.45008 0.45857 0.46170 Eigenvalues --- 0.46803 0.46894 0.47009 0.47134 0.47557 Eigenvalues --- 0.47912 0.48122 0.48241 0.50267 0.52186 Eigenvalues --- 0.52749 0.53586 0.54020 0.56166 0.59718 Eigenvalues --- 0.64039 0.65008 1.28408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.35538112D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.59922 0.12836 0.15396 0.09643 0.02203 Iteration 1 RMS(Cart)= 0.00163889 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27681 0.00000 0.00002 -0.00008 -0.00005 3.27676 R2 3.24736 -0.00002 -0.00004 -0.00001 -0.00005 3.24732 R3 2.56109 -0.00004 -0.00008 0.00004 -0.00005 2.56104 R4 2.53942 0.00006 0.00016 -0.00007 0.00008 2.53951 R5 2.65209 0.00010 0.00022 -0.00008 0.00014 2.65223 R6 1.83978 0.00005 0.00006 0.00004 0.00009 1.83988 R7 2.55532 -0.00006 0.00001 -0.00011 -0.00010 2.55522 R8 2.54134 -0.00001 -0.00008 0.00008 0.00000 2.54134 R9 2.73386 0.00004 0.00012 0.00001 0.00013 2.73399 R10 2.49435 -0.00002 -0.00002 0.00001 -0.00001 2.49434 R11 2.56889 0.00006 0.00004 0.00003 0.00007 2.56896 R12 2.49574 -0.00001 0.00006 -0.00006 0.00000 2.49574 R13 2.46140 0.00004 -0.00001 0.00009 0.00008 2.46148 R14 2.60702 0.00000 0.00002 -0.00001 0.00000 2.60703 R15 2.19140 0.00008 0.00002 0.00003 0.00005 2.19145 R16 2.04228 -0.00001 -0.00001 -0.00001 -0.00002 2.04226 R17 2.04191 -0.00001 -0.00001 -0.00002 -0.00003 2.04188 R18 2.93583 0.00001 -0.00006 0.00013 0.00008 2.93591 R19 2.06089 -0.00004 -0.00002 -0.00008 -0.00010 2.06079 R20 2.06060 -0.00002 -0.00002 -0.00003 -0.00005 2.06055 R21 2.95516 0.00009 -0.00001 0.00027 0.00026 2.95542 R22 2.88417 0.00002 -0.00009 0.00016 0.00007 2.88424 R23 2.90172 0.00000 0.00000 0.00001 0.00001 2.90173 R24 2.84672 -0.00001 -0.00001 0.00000 -0.00002 2.84671 R25 2.06420 -0.00003 0.00000 -0.00008 -0.00009 2.06411 R26 2.06349 0.00000 0.00000 0.00001 0.00001 2.06350 R27 2.06445 -0.00002 0.00002 -0.00007 -0.00006 2.06439 R28 2.06413 -0.00001 -0.00003 0.00003 0.00000 2.06413 R29 2.58127 0.00001 -0.00001 0.00002 0.00002 2.58128 R30 2.04041 0.00000 -0.00001 0.00001 0.00000 2.04041 R31 2.78680 0.00003 0.00002 0.00002 0.00005 2.78685 R32 2.71318 -0.00005 0.00001 -0.00011 -0.00011 2.71308 R33 2.64562 0.00004 -0.00001 0.00012 0.00011 2.64573 R34 2.64479 0.00006 -0.00002 0.00015 0.00013 2.64492 R35 2.61837 0.00001 0.00006 -0.00007 -0.00001 2.61836 R36 2.04943 -0.00002 -0.00001 -0.00003 -0.00004 2.04939 R37 2.64461 0.00004 -0.00004 0.00015 0.00011 2.64471 R38 2.04829 -0.00001 -0.00002 0.00001 -0.00001 2.04829 R39 2.64356 0.00003 0.00000 0.00007 0.00006 2.64363 R40 2.61946 0.00000 0.00005 -0.00007 -0.00002 2.61944 R41 2.04845 0.00000 -0.00003 0.00003 0.00000 2.04846 R42 2.04768 -0.00001 -0.00001 -0.00001 -0.00002 2.04766 R43 2.63359 0.00002 0.00002 0.00000 0.00002 2.63361 R44 2.63585 -0.00001 -0.00001 0.00001 0.00000 2.63585 R45 2.61807 0.00000 -0.00006 0.00006 0.00001 2.61808 R46 2.04396 0.00001 0.00001 0.00002 0.00002 2.04398 R47 2.61733 0.00002 -0.00001 0.00005 0.00004 2.61736 R48 2.62751 -0.00002 0.00000 -0.00003 -0.00004 2.62748 R49 2.04686 0.00001 0.00000 0.00002 0.00002 2.04688 R50 2.61576 0.00002 0.00003 -0.00002 0.00001 2.61577 R51 2.04740 -0.00001 -0.00001 -0.00001 -0.00002 2.04738 A1 1.56302 -0.00001 -0.00005 0.00004 -0.00001 1.56300 A2 1.86242 0.00006 0.00010 0.00001 0.00012 1.86253 A3 1.91264 0.00007 0.00012 0.00008 0.00020 1.91284 A4 2.11110 -0.00005 -0.00015 0.00008 -0.00007 2.11102 A5 2.25745 -0.00002 0.00000 -0.00010 -0.00010 2.25735 A6 1.78797 -0.00008 -0.00019 -0.00007 -0.00026 1.78771 A7 1.78572 -0.00008 -0.00018 -0.00003 -0.00020 1.78552 A8 1.95825 -0.00003 0.00000 -0.00009 -0.00009 1.95816 A9 2.00941 0.00008 0.00021 0.00006 0.00027 2.00968 A10 2.12265 -0.00005 -0.00009 -0.00009 -0.00018 2.12247 A11 2.15110 -0.00004 -0.00012 0.00003 -0.00009 2.15101 A12 1.92901 0.00000 0.00003 -0.00004 -0.00001 1.92901 A13 2.14440 -0.00002 0.00002 -0.00007 -0.00005 2.14435 A14 2.20975 0.00002 -0.00005 0.00011 0.00006 2.20981 A15 1.95471 -0.00006 -0.00001 -0.00009 -0.00010 1.95461 A16 1.90252 0.00000 -0.00014 0.00005 -0.00009 1.90243 A17 1.85855 0.00004 -0.00003 0.00026 0.00023 1.85878 A18 1.93036 0.00003 0.00013 -0.00002 0.00011 1.93047 A19 1.91781 0.00001 0.00000 0.00000 0.00000 1.91781 A20 1.89778 -0.00002 0.00005 -0.00020 -0.00015 1.89763 A21 1.91457 0.00000 -0.00010 0.00001 -0.00009 1.91448 A22 1.92934 0.00000 0.00012 -0.00005 0.00006 1.92941 A23 1.86869 0.00001 -0.00002 0.00010 0.00009 1.86878 A24 1.91551 0.00000 -0.00008 0.00009 0.00001 1.91552 A25 1.90791 -0.00003 0.00001 -0.00015 -0.00014 1.90777 A26 1.92722 0.00003 0.00007 0.00000 0.00007 1.92729 A27 1.94347 0.00001 0.00018 -0.00018 0.00001 1.94348 A28 1.92713 -0.00003 0.00012 -0.00035 -0.00023 1.92690 A29 1.88470 0.00002 -0.00010 0.00033 0.00023 1.88493 A30 1.91469 0.00004 -0.00009 0.00031 0.00021 1.91490 A31 1.90284 -0.00002 -0.00002 -0.00008 -0.00009 1.90274 A32 1.88985 -0.00001 -0.00010 -0.00003 -0.00013 1.88972 A33 1.92161 0.00004 0.00016 0.00001 0.00018 1.92178 A34 1.92642 -0.00002 -0.00008 -0.00006 -0.00014 1.92629 A35 1.92869 -0.00001 -0.00002 -0.00003 -0.00006 1.92863 A36 1.89911 -0.00001 -0.00004 0.00003 -0.00001 1.89910 A37 1.89600 0.00000 0.00005 0.00002 0.00007 1.89606 A38 1.89128 0.00001 -0.00007 0.00003 -0.00004 1.89124 A39 1.98451 0.00002 0.00003 0.00003 0.00006 1.98458 A40 2.14488 -0.00001 -0.00025 0.00039 0.00014 2.14502 A41 2.15371 0.00000 0.00020 -0.00041 -0.00020 2.15351 A42 1.92594 0.00002 0.00008 -0.00006 0.00002 1.92596 A43 2.11056 -0.00002 -0.00004 -0.00006 -0.00009 2.11047 A44 2.24647 0.00000 -0.00005 0.00010 0.00005 2.24652 A45 1.99294 0.00000 -0.00006 0.00008 0.00003 1.99297 A46 2.08170 0.00001 0.00006 -0.00006 -0.00001 2.08169 A47 2.20849 -0.00001 0.00000 -0.00002 -0.00002 2.20847 A48 2.11359 -0.00001 -0.00002 -0.00002 -0.00004 2.11356 A49 2.09045 0.00000 0.00003 -0.00005 -0.00002 2.09043 A50 2.07914 0.00001 -0.00002 0.00007 0.00005 2.07920 A51 2.10647 -0.00001 0.00001 -0.00004 -0.00003 2.10644 A52 2.09974 0.00001 -0.00001 0.00010 0.00009 2.09983 A53 2.07682 0.00000 0.00001 -0.00006 -0.00006 2.07676 A54 2.08840 -0.00002 -0.00002 -0.00007 -0.00008 2.08831 A55 2.09995 -0.00001 -0.00002 -0.00006 -0.00008 2.09987 A56 2.09480 0.00003 0.00003 0.00013 0.00016 2.09496 A57 2.09198 0.00000 0.00000 -0.00006 -0.00005 2.09192 A58 2.09371 -0.00005 -0.00004 -0.00008 -0.00012 2.09359 A59 2.09749 0.00004 0.00003 0.00014 0.00017 2.09767 A60 2.08872 -0.00003 -0.00004 -0.00009 -0.00013 2.08859 A61 2.09463 0.00003 0.00004 0.00012 0.00016 2.09479 A62 2.09984 0.00000 0.00000 -0.00003 -0.00003 2.09981 A63 2.10609 0.00001 0.00003 -0.00001 0.00002 2.10612 A64 2.08479 0.00001 0.00000 0.00007 0.00007 2.08486 A65 2.09229 -0.00002 -0.00003 -0.00006 -0.00009 2.09219 A66 2.09874 0.00000 -0.00002 0.00005 0.00002 2.09876 A67 2.13991 0.00001 0.00002 0.00002 0.00005 2.13996 A68 2.04409 -0.00002 0.00000 -0.00006 -0.00006 2.04402 A69 2.09310 0.00001 -0.00001 0.00004 0.00003 2.09313 A70 2.08832 0.00001 0.00007 -0.00004 0.00003 2.08835 A71 2.10174 -0.00002 -0.00006 0.00000 -0.00006 2.10168 A72 2.06969 -0.00001 -0.00006 0.00001 -0.00004 2.06965 A73 2.07582 0.00002 0.00000 0.00005 0.00006 2.07588 A74 2.13767 -0.00001 0.00006 -0.00007 -0.00001 2.13766 A75 2.06250 0.00000 -0.00004 0.00005 0.00001 2.06251 A76 2.10147 0.00000 0.00008 -0.00005 0.00003 2.10150 A77 2.11921 -0.00001 -0.00004 0.00000 -0.00005 2.11917 A78 2.08145 -0.00001 0.00002 -0.00005 -0.00003 2.08142 A79 2.11884 -0.00001 -0.00005 0.00001 -0.00004 2.11880 A80 2.08290 0.00001 0.00004 0.00003 0.00007 2.08297 A81 2.08417 -0.00001 0.00000 -0.00005 -0.00005 2.08412 A82 2.05142 0.00000 0.00001 -0.00003 -0.00002 2.05140 A83 2.14755 0.00002 -0.00001 0.00008 0.00007 2.14762 A84 3.14203 -0.00010 -0.00076 -0.00053 -0.00129 3.14074 A85 3.14171 0.00006 0.00034 0.00181 0.00215 3.14386 D1 -0.00094 0.00005 0.00051 0.00042 0.00093 0.00000 D2 3.12737 0.00003 -0.00028 0.00091 0.00063 3.12800 D3 0.00917 -0.00005 -0.00052 -0.00046 -0.00098 0.00818 D4 -3.11195 -0.00002 -0.00033 -0.00003 -0.00036 -3.11231 D5 1.24672 0.00002 -0.00023 0.00165 0.00142 1.24814 D6 -0.86795 0.00002 -0.00014 0.00157 0.00143 -0.86652 D7 -2.96795 -0.00002 -0.00028 0.00154 0.00126 -2.96670 D8 0.00569 -0.00001 0.00001 -0.00009 -0.00008 0.00561 D9 3.08545 -0.00001 -0.00049 0.00079 0.00030 3.08575 D10 -0.00695 0.00000 -0.00005 0.00012 0.00007 -0.00688 D11 3.14071 0.00001 0.00024 0.00003 0.00027 3.14098 D12 -3.07996 0.00000 0.00052 -0.00087 -0.00035 -3.08032 D13 0.06769 0.00001 0.00081 -0.00095 -0.00015 0.06754 D14 -1.59192 0.00000 -0.00033 0.00086 0.00053 -1.59139 D15 2.54942 0.00000 -0.00039 0.00090 0.00052 2.54994 D16 0.50489 0.00000 -0.00036 0.00097 0.00061 0.50550 D17 1.47433 0.00000 -0.00094 0.00194 0.00100 1.47532 D18 -0.66752 0.00000 -0.00100 0.00199 0.00099 -0.66654 D19 -2.71206 0.00000 -0.00097 0.00205 0.00108 -2.71098 D20 -0.00281 0.00001 0.00002 0.00005 0.00007 -0.00274 D21 3.13190 0.00000 0.00001 0.00010 0.00011 3.13200 D22 -0.00115 0.00000 -0.00005 0.00002 -0.00003 -0.00118 D23 -3.13574 0.00000 -0.00003 -0.00004 -0.00007 -3.13581 D24 0.00480 0.00000 0.00006 -0.00008 -0.00002 0.00478 D25 3.14005 -0.00001 -0.00024 0.00001 -0.00024 3.13981 D26 -0.00759 -0.00003 -0.00035 -0.00026 -0.00061 -0.00820 D27 -3.13582 -0.00001 0.00045 -0.00076 -0.00031 -3.13613 D28 0.01510 -0.00001 -0.00007 -0.00011 -0.00018 0.01492 D29 -3.13719 0.00001 0.00011 0.00013 0.00023 -3.13696 D30 0.94167 0.00002 0.00036 0.00139 0.00175 0.94342 D31 3.06466 0.00002 0.00039 0.00139 0.00178 3.06644 D32 -1.10241 0.00003 0.00043 0.00135 0.00178 -1.10063 D33 3.06764 0.00000 0.00026 0.00139 0.00164 3.06928 D34 -1.09256 0.00000 0.00029 0.00138 0.00167 -1.09089 D35 1.02355 0.00001 0.00033 0.00134 0.00167 1.02522 D36 -1.12020 0.00000 0.00041 0.00112 0.00153 -1.11867 D37 1.00278 0.00000 0.00044 0.00112 0.00156 1.00434 D38 3.11890 0.00001 0.00048 0.00108 0.00156 3.12046 D39 -1.03845 -0.00001 -0.00019 0.00024 0.00005 -1.03840 D40 1.09305 0.00001 -0.00010 0.00027 0.00016 1.09321 D41 -3.12696 -0.00001 -0.00022 0.00023 0.00001 -3.12695 D42 3.13062 -0.00002 -0.00009 0.00020 0.00011 3.13073 D43 -1.02106 0.00001 0.00000 0.00023 0.00023 -1.02084 D44 1.04211 -0.00001 -0.00011 0.00019 0.00008 1.04219 D45 1.02616 0.00001 -0.00009 0.00033 0.00024 1.02640 D46 -3.12552 0.00003 -0.00001 0.00036 0.00035 -3.12517 D47 -1.06235 0.00001 -0.00012 0.00032 0.00020 -1.06215 D48 -0.03096 0.00001 0.00036 0.00001 0.00036 -0.03059 D49 -3.13947 0.00002 0.00052 -0.00031 0.00021 -3.13926 D50 2.04187 0.00000 0.00023 0.00000 0.00023 2.04210 D51 -1.06664 0.00000 0.00040 -0.00032 0.00008 -1.06657 D52 -2.13231 -0.00001 0.00019 0.00001 0.00019 -2.13212 D53 1.04236 0.00000 0.00035 -0.00031 0.00004 1.04240 D54 1.00437 -0.00001 0.00030 0.00005 0.00035 1.00473 D55 3.10131 0.00000 0.00030 0.00007 0.00037 3.10167 D56 -1.09014 -0.00002 0.00015 0.00004 0.00019 -1.08995 D57 -1.13431 0.00001 0.00009 0.00041 0.00050 -1.13381 D58 0.96262 0.00001 0.00009 0.00042 0.00051 0.96314 D59 3.05436 0.00000 -0.00006 0.00040 0.00034 3.05470 D60 3.08209 0.00001 0.00028 0.00031 0.00059 3.08267 D61 -1.10417 0.00002 0.00028 0.00032 0.00060 -1.10357 D62 0.98758 0.00000 0.00013 0.00030 0.00042 0.98800 D63 2.37046 0.00001 0.00185 -0.00236 -0.00050 2.36996 D64 -0.78571 -0.00001 0.00099 -0.00182 -0.00083 -0.78654 D65 -1.76438 0.00001 0.00210 -0.00261 -0.00051 -1.76488 D66 1.36264 -0.00001 0.00124 -0.00207 -0.00083 1.36181 D67 0.31044 0.00000 0.00197 -0.00254 -0.00057 0.30986 D68 -2.84573 -0.00001 0.00110 -0.00200 -0.00090 -2.84663 D69 -0.01549 0.00004 0.00045 0.00042 0.00087 -0.01462 D70 3.13771 0.00003 0.00026 0.00017 0.00042 3.13814 D71 3.10359 0.00001 0.00025 -0.00006 0.00019 3.10378 D72 -0.02639 -0.00001 0.00005 -0.00031 -0.00026 -0.02665 D73 2.83095 -0.00001 -0.00057 0.00082 0.00025 2.83120 D74 -0.30893 0.00000 -0.00055 0.00088 0.00033 -0.30859 D75 -0.32279 0.00001 -0.00036 0.00109 0.00072 -0.32206 D76 2.82052 0.00001 -0.00035 0.00115 0.00080 2.82132 D77 3.13143 0.00000 0.00007 0.00002 0.00009 3.13152 D78 -0.02949 0.00001 0.00009 0.00014 0.00023 -0.02926 D79 -0.01186 0.00000 0.00005 -0.00004 0.00001 -0.01185 D80 3.11040 0.00000 0.00008 0.00007 0.00015 3.11055 D81 -3.13506 0.00000 -0.00005 -0.00006 -0.00011 -3.13517 D82 0.00060 0.00000 -0.00008 -0.00007 -0.00015 0.00045 D83 0.00821 0.00000 -0.00004 0.00000 -0.00003 0.00818 D84 -3.13931 0.00000 -0.00006 -0.00001 -0.00007 -3.13938 D85 0.00727 0.00000 -0.00001 0.00007 0.00006 0.00733 D86 3.13901 0.00000 -0.00003 0.00009 0.00005 3.13906 D87 -3.11524 0.00000 -0.00004 -0.00005 -0.00008 -3.11532 D88 0.01650 0.00000 -0.00006 -0.00003 -0.00009 0.01641 D89 3.13887 -0.00001 -0.00010 -0.00006 -0.00015 3.13872 D90 0.00106 0.00000 -0.00004 -0.00006 -0.00010 0.00096 D91 0.00711 0.00000 -0.00008 -0.00007 -0.00015 0.00696 D92 -3.13071 0.00000 -0.00002 -0.00008 -0.00010 -3.13080 D93 3.14072 0.00000 0.00011 0.00002 0.00013 3.14085 D94 0.00194 0.00000 0.00010 0.00003 0.00013 0.00207 D95 -0.00466 0.00000 0.00006 0.00002 0.00008 -0.00458 D96 3.13975 0.00000 0.00004 0.00003 0.00008 3.13983 D97 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00005 D98 -3.13568 0.00000 0.00001 0.00002 0.00002 -3.13566 D99 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13871 D100 0.00309 0.00000 0.00002 0.00001 0.00003 0.00311 D101 -3.10888 0.00000 0.00008 -0.00018 -0.00010 -3.10898 D102 0.02597 0.00001 0.00020 -0.00007 0.00012 0.02609 D103 0.00141 0.00000 -0.00008 0.00013 0.00005 0.00145 D104 3.13625 0.00000 0.00004 0.00023 0.00027 3.13653 D105 -0.02323 0.00000 -0.00020 0.00027 0.00008 -0.02315 D106 3.10753 0.00000 -0.00001 0.00014 0.00013 3.10766 D107 -3.13271 0.00000 -0.00004 -0.00004 -0.00008 -3.13279 D108 -0.00196 0.00000 0.00015 -0.00017 -0.00002 -0.00199 D109 3.13970 0.00000 0.00002 -0.00002 0.00000 3.13970 D110 0.00011 0.00000 -0.00005 -0.00002 -0.00007 0.00004 D111 0.00491 -0.00001 -0.00010 -0.00013 -0.00023 0.00468 D112 -3.13469 -0.00001 -0.00017 -0.00013 -0.00030 -3.13499 D113 -3.14074 0.00000 0.00004 -0.00005 0.00000 -3.14075 D114 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 D115 -0.00116 0.00000 0.00012 -0.00005 0.00007 -0.00109 D116 3.13963 0.00000 0.00005 0.00000 0.00005 3.13968 D117 0.00063 0.00000 -0.00005 0.00001 -0.00004 0.00059 D118 3.14130 0.00000 -0.00006 0.00002 -0.00004 3.14126 D119 -3.14014 0.00000 0.00001 -0.00004 -0.00003 -3.14017 D120 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00050 D121 3.13189 0.00000 0.00010 -0.00002 0.00007 3.13196 D122 0.00094 0.00000 -0.00008 0.00011 0.00002 0.00097 D123 -0.00879 0.00000 0.00011 -0.00004 0.00007 -0.00872 D124 -3.13974 0.00000 -0.00007 0.00009 0.00002 -3.13972 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009672 0.000006 NO RMS Displacement 0.001639 0.000004 NO Predicted change in Energy=-5.254978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992970 7.923672 6.672907 2 9 0 -2.014588 10.810073 2.836521 3 9 0 2.403220 9.480534 -0.007374 4 8 0 1.072860 8.394313 4.461981 5 7 0 1.119074 11.163107 5.088346 6 7 0 2.143301 10.899521 5.930859 7 7 0 2.714686 12.532210 4.473757 8 7 0 -0.509998 7.358730 6.484958 9 7 0 3.787855 4.286375 11.983571 10 6 0 3.071253 11.745100 5.523221 11 6 0 1.480408 12.131634 4.228158 12 6 0 -0.105542 10.394655 5.142427 13 6 0 -0.065543 9.168531 4.189145 14 6 0 -1.364723 8.316650 4.368988 15 6 0 -1.370529 7.101010 3.430882 16 6 0 -1.497754 7.856938 5.797359 17 6 0 -2.208939 7.234374 8.037855 18 6 0 -0.889977 7.008147 7.763998 19 6 0 2.998103 4.749838 11.272010 20 6 0 0.110953 6.432336 8.681291 21 6 0 -0.107389 6.403319 10.063913 22 6 0 0.833564 5.849525 10.916988 23 6 0 2.018499 5.321538 10.391802 24 6 0 2.252482 5.353636 9.012935 25 6 0 1.302244 5.906206 8.168472 26 6 0 0.057731 9.654047 2.747413 27 6 0 1.183006 9.330677 1.991477 28 6 0 1.305977 9.807182 0.696395 29 6 0 0.343148 10.607185 0.103679 30 6 0 -0.785151 10.936198 0.846586 31 6 0 -0.906333 10.458633 2.140139 32 1 0 4.037671 11.800382 6.003771 33 1 0 0.821544 12.508584 3.459185 34 1 0 0.915707 7.957131 5.317616 35 1 0 -2.220746 8.952653 4.132767 36 1 0 -2.757239 7.019733 8.942916 37 1 0 -1.010633 6.831544 10.484505 38 1 0 0.659301 5.832390 11.986657 39 1 0 3.171927 4.945399 8.609186 40 1 0 1.477580 5.927823 7.099395 41 1 0 1.958584 8.712925 2.423654 42 1 0 0.474535 10.962704 -0.911004 43 1 0 -1.570382 11.558752 0.434698 44 1 0 -0.944584 11.045889 4.895146 45 1 0 -0.215177 10.058912 6.174039 46 1 0 -0.488436 6.483208 3.611456 47 1 0 -2.264583 6.495945 3.598121 48 1 0 -1.363364 7.423139 2.387194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899633 0.000000 3 F 8.727477 5.419635 0.000000 4 O 4.651954 4.243860 4.787992 0.000000 5 N 5.469340 3.874943 5.517830 2.839135 0.000000 6 N 5.982273 5.183721 6.110948 3.095078 1.352164 7 N 7.658474 5.292667 5.430495 4.451732 2.190465 8 N 2.553358 5.242771 7.425582 2.769531 4.367800 9 N 9.349474 12.644979 13.140748 8.990031 10.097324 10 C 7.259469 5.827385 6.013486 4.043213 2.082987 11 C 6.610209 3.987251 5.081304 3.766741 1.344817 12 C 4.096995 3.022289 5.800858 2.419298 1.446764 13 C 4.035911 2.884966 4.878823 1.403501 2.488014 14 C 2.848450 2.997989 5.891058 2.440593 3.845653 15 C 3.717501 3.811197 5.632488 2.950584 5.044397 16 C 1.733987 4.213631 7.179735 2.946195 4.275657 17 C 1.718406 6.314846 9.541644 4.990245 5.933820 18 C 2.539930 6.324510 8.795003 4.083811 5.334707 19 C 8.192553 11.533039 12.245729 7.960230 9.104860 20 C 3.986480 7.605514 9.488883 4.751546 6.025425 21 C 4.704994 8.677101 10.826045 6.061245 6.994002 22 C 6.079199 9.900149 11.618509 6.942645 7.892321 23 C 6.761368 10.172123 11.206611 6.745291 7.941004 24 C 6.292501 9.280553 9.920685 5.598965 7.101898 25 C 4.975515 7.967371 8.990686 4.470053 6.095551 26 C 5.264075 2.374624 3.622193 2.357363 2.980550 27 C 6.429170 3.623164 2.346654 2.644296 3.598956 28 C 7.599162 4.075792 1.343850 4.028670 4.600293 29 C 7.841281 3.615039 2.350654 4.942073 5.075236 30 C 6.920679 2.342491 3.607480 4.794211 4.655114 31 C 5.596971 1.355244 4.064681 3.683690 3.645611 32 H 8.056459 6.902320 6.647330 4.771637 3.124473 33 H 6.774950 3.363970 4.867014 4.242168 2.133776 34 H 4.137112 4.783486 5.734891 0.973621 3.220591 35 H 2.847357 2.274371 6.229005 3.356780 4.117479 36 H 2.454712 7.225390 10.620432 6.052925 6.859377 37 H 4.432909 8.679187 11.346853 6.561554 7.239933 38 H 6.778531 10.754162 12.657290 7.959600 8.730099 39 H 7.115141 9.727178 9.767470 5.787953 7.434407 40 H 4.914379 7.362315 7.999046 3.633638 5.619701 41 H 6.572440 4.511605 2.587822 2.245172 3.716013 42 H 8.875529 4.501441 2.594841 5.985281 6.037200 43 H 7.358861 2.554720 4.505988 5.763629 5.389448 44 H 4.135766 2.332049 6.139449 3.359846 2.075994 45 H 3.538963 3.865378 6.737981 2.713129 2.044065 46 H 4.209526 4.653109 5.517388 2.610241 5.163985 47 H 3.467458 4.387965 6.610276 3.935554 5.954184 48 H 4.612319 3.478119 4.914671 3.344115 5.238901 6 7 8 9 10 6 N 0.000000 7 N 2.261702 0.000000 8 N 4.459172 6.419377 0.000000 9 N 9.114471 11.204587 7.625330 0.000000 10 C 1.319950 1.359433 5.743738 9.893543 0.000000 11 C 2.203797 1.320689 5.642293 11.270263 2.087436 12 C 2.435941 3.601381 3.344071 9.963477 3.472856 13 C 3.302860 4.373215 2.956970 9.971820 4.272933 14 C 4.627840 5.867155 2.474974 10.038628 5.724021 15 C 5.746787 6.875645 3.183443 10.376877 6.758319 16 C 4.746832 6.430765 1.302561 8.885707 6.005729 17 C 6.067515 8.062998 2.305073 7.760214 7.385829 18 C 5.263456 7.371198 1.379579 6.862576 6.568954 19 C 8.190066 10.337402 6.482975 1.159666 9.054701 20 C 5.625927 7.854376 2.463263 5.387932 6.852900 21 C 6.508731 8.762263 3.726101 4.831093 7.697809 22 C 7.216603 9.471648 4.870909 3.508401 8.298058 23 C 7.143492 9.354235 5.080047 2.595363 8.128561 24 C 6.345703 8.505862 4.247630 3.510142 7.327980 25 C 5.536017 7.716854 2.868496 4.832917 6.649769 26 C 4.004390 4.280595 4.422673 11.315138 4.599884 27 C 4.347662 4.331001 5.190973 11.492265 4.676338 28 C 5.412386 4.866077 6.542181 12.807785 5.492721 29 C 6.105902 5.331744 7.211174 13.890662 6.173237 30 C 5.867453 5.287011 6.683204 13.753725 6.115316 31 C 4.885101 4.780928 5.352003 12.530975 5.377865 32 H 2.098929 2.151001 6.375037 9.606285 1.080716 33 H 3.231919 2.147999 6.119583 12.209377 3.147117 34 H 3.246646 4.987962 1.937370 8.133796 4.363182 35 H 5.105716 6.106389 3.316632 10.932180 6.142994 36 H 6.938338 8.961180 3.347622 7.717194 8.245891 37 H 6.872513 9.083209 4.065088 5.634765 8.088211 38 H 8.034349 10.274038 5.828007 3.489703 9.085904 39 H 6.609317 8.652776 4.888055 3.492872 7.467880 40 H 5.150382 7.214037 2.524974 5.646848 6.234166 41 H 4.137125 4.400176 4.941855 10.692642 4.476542 42 H 7.042717 6.039642 8.286023 14.893674 6.982431 43 H 6.665869 5.968536 7.441118 14.662014 6.890034 44 H 3.260239 3.972024 4.038750 10.878087 4.124357 45 H 2.515587 4.194312 2.733966 9.115762 3.750655 46 H 5.639989 6.898838 3.003999 9.654276 6.634284 47 H 6.653013 7.873776 3.486660 10.574969 7.728569 48 H 6.077786 6.861985 4.186173 11.334231 6.941170 11 12 13 14 15 11 C 0.000000 12 C 2.523534 0.000000 13 C 3.342375 1.553617 0.000000 14 C 4.761167 2.549873 1.563942 0.000000 15 C 5.837009 3.921438 2.559803 1.535531 0.000000 16 C 5.441036 2.967692 2.521479 1.506412 2.487534 17 C 7.218604 4.774428 4.811204 3.917220 4.684540 18 C 6.661158 4.353897 4.257526 3.669286 4.360671 19 C 10.315531 8.892039 8.892567 8.911123 9.278806 20 C 7.361237 5.316992 5.262821 4.931959 5.496244 21 C 8.330111 6.336545 6.493154 6.137907 6.788181 22 C 9.199117 7.408487 7.555664 7.334540 7.903545 23 C 9.200949 7.602895 7.590490 7.529355 7.943956 24 C 8.332554 6.778863 6.572337 6.590134 6.880322 25 C 7.369789 5.593299 5.324346 5.230587 5.569204 26 C 3.217927 2.512220 1.526275 2.538013 3.004173 27 C 3.596742 3.566635 2.532767 3.629288 3.682912 28 C 4.231649 4.701564 3.806343 4.779358 4.686627 29 C 4.541876 5.063148 4.350608 5.133833 5.128376 30 C 4.242270 4.382851 3.849050 4.427782 4.661536 31 C 3.585427 3.107908 2.563146 3.125057 3.627000 32 H 3.130834 4.459170 5.201526 6.632855 7.612652 33 H 1.080515 2.856832 3.532098 4.814543 5.835053 34 H 4.351125 2.648615 1.924523 2.495899 3.085382 35 H 4.879915 2.751885 2.166722 1.092280 2.155016 36 H 8.143595 5.732828 5.870340 4.953979 5.684372 37 H 8.569605 6.484810 6.781317 6.303212 7.067937 38 H 10.027413 8.260916 8.512134 8.264206 8.884306 39 H 8.584674 7.242556 6.917573 7.065820 7.217714 40 H 6.836028 5.127239 4.620927 4.608720 4.790206 41 H 3.895184 3.805333 2.724267 3.871141 3.833507 42 H 5.365553 6.107634 5.433439 6.185692 6.096631 43 H 4.901617 5.065924 4.698252 5.102172 5.374805 44 H 2.739398 1.090525 2.189891 2.811069 4.229370 45 H 3.310233 1.090398 2.180590 2.759555 4.196299 46 H 6.013434 4.217807 2.779122 2.168696 1.091959 47 H 6.795800 4.716596 3.511097 2.172314 1.092431 48 H 5.800527 4.243033 2.824493 2.173906 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.431706 0.000000 18 C 2.226546 1.365956 0.000000 19 C 7.735541 6.614073 5.702918 0.000000 20 C 3.596455 2.537553 1.474736 4.228269 0.000000 21 C 4.716949 3.035141 2.503571 3.719889 1.400057 22 C 5.972884 4.411807 3.775492 2.453688 2.420780 23 C 6.316739 5.203003 4.267228 1.435699 2.792571 24 C 5.538114 4.938849 3.764611 2.454372 2.420687 25 C 4.155421 3.756262 2.486707 3.720896 1.399633 26 C 3.866692 6.243508 5.750224 10.264785 6.752271 27 C 4.882941 7.242822 6.558461 10.507472 7.369076 28 C 6.138745 8.536452 7.912511 11.844140 8.750784 29 C 6.585649 8.991116 8.553021 12.887549 9.542469 30 C 5.873653 8.212492 7.955575 12.699351 9.081320 31 C 4.527015 6.846583 6.598024 11.455394 7.748071 32 H 6.799579 8.000379 7.095466 8.862574 7.169668 33 H 5.699475 7.613498 7.191352 11.223894 8.043390 34 H 2.462719 4.205413 3.185256 7.076574 3.779806 35 H 2.119947 4.266419 4.328729 9.791263 5.698937 36 H 3.490235 1.079739 2.208313 6.610678 2.939389 37 H 4.822661 2.753962 2.728902 4.585154 2.160765 38 H 6.859962 5.077932 4.649033 2.674441 3.403831 39 H 6.179753 5.875334 4.633394 2.675648 3.403783 40 H 3.777484 4.022214 2.685912 4.594601 2.150487 41 H 4.905189 7.146582 6.288073 9.750901 6.911791 42 H 7.651002 10.059004 9.630996 13.906615 10.614544 43 H 6.516659 8.770177 8.653878 13.589691 9.854609 44 H 3.359969 5.099300 4.953449 9.790272 6.060851 45 H 2.575962 3.927711 3.505780 8.031235 4.420942 46 H 2.772008 4.808055 4.204807 8.593288 5.105397 47 H 2.697588 4.501068 4.416608 9.467488 5.611224 48 H 3.440271 5.716695 5.413533 10.252262 6.539950 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407729 1.399522 0.000000 24 C 2.788437 2.425830 1.398947 0.000000 25 C 2.413894 2.788766 2.407915 1.386146 0.000000 26 C 8.007851 9.045345 9.002885 7.909945 6.706938 27 C 8.683247 9.586724 9.345411 8.140117 7.063745 28 C 10.066493 10.970266 10.706522 9.481286 8.429090 29 C 10.820432 11.823853 11.687187 10.517613 9.384027 30 C 10.293954 11.397696 11.423485 10.348017 9.125133 31 C 8.937007 10.064999 10.150583 9.125483 7.870401 32 H 7.924302 8.355759 8.081293 7.335019 6.849073 33 H 9.042103 9.998102 10.057212 9.169788 8.124030 34 H 5.097881 5.983453 5.823217 4.713866 3.533141 35 H 6.792928 8.061257 8.386400 7.535166 6.162728 36 H 2.942500 4.261480 5.271699 5.279970 4.280083 37 H 1.084493 2.133651 3.385906 3.872680 3.401421 38 H 2.147258 1.083906 2.156838 3.407411 3.872643 39 H 3.872425 3.407541 2.156292 1.083997 2.147811 40 H 3.395083 3.872325 3.391183 2.142848 1.083575 41 H 8.244762 9.033353 8.660051 7.402015 6.427394 42 H 11.898548 12.890884 12.726351 11.537214 10.425457 43 H 11.020011 12.175904 12.285228 11.256283 10.000727 44 H 6.997893 8.150251 8.471203 7.718753 6.494555 45 H 5.339111 6.427625 6.724697 6.023976 4.850289 46 H 6.464192 7.451176 7.321700 6.161536 4.930097 47 H 6.816784 7.973844 8.116534 7.143455 5.827363 48 H 7.845350 8.947633 8.940216 7.826725 6.544442 26 27 28 29 30 26 C 0.000000 27 C 1.393647 0.000000 28 C 2.405877 1.385430 0.000000 29 C 2.824759 2.428707 1.385048 0.000000 30 C 2.442847 2.786057 2.381187 1.390402 0.000000 31 C 1.394833 2.379017 2.720864 2.393833 1.384208 32 H 5.572302 5.508816 6.293110 7.062882 7.113577 33 H 3.039476 3.519079 3.894260 3.886336 3.446671 34 H 3.197123 3.608501 4.993064 5.876713 5.635412 35 H 2.757285 4.039004 4.997665 5.054165 4.098094 36 H 7.297117 8.317962 9.606493 10.030669 9.207518 37 H 8.304850 9.120814 10.489433 11.128780 10.478002 38 H 10.016515 10.602637 11.986958 12.810300 12.338415 39 H 8.138180 8.184164 9.472643 10.601956 10.573840 40 H 5.902581 6.144674 7.488476 8.492550 8.324745 41 H 2.145641 1.081626 2.146326 3.402960 3.867579 42 H 3.907726 3.404385 2.147151 1.083160 2.162552 43 H 3.409883 3.868982 3.377858 2.162556 1.083427 44 H 2.748567 3.987466 4.922290 4.980851 4.053183 45 H 3.461237 4.469795 5.690506 6.120588 5.429204 46 H 3.331529 3.677789 4.771404 5.477520 5.249920 47 H 4.011291 4.743720 5.668615 5.992802 5.429135 48 H 2.669498 3.206134 3.958263 4.273731 3.879354 31 32 33 34 35 31 C 0.000000 32 H 6.416472 0.000000 33 H 2.987932 4.161723 0.000000 34 H 4.435505 4.998804 4.917150 0.000000 35 H 2.822451 7.125868 4.727990 3.497466 0.000000 36 H 7.844085 8.812717 8.544383 5.245192 5.211673 37 H 9.099182 8.381629 9.216332 5.628008 6.805002 38 H 10.991236 9.100837 10.831236 7.004025 8.928286 39 H 9.427435 7.384341 9.447147 4.999549 8.073248 40 H 7.127798 6.499339 7.549035 2.758356 5.623886 41 H 3.366842 5.164516 4.095389 3.167623 4.521653 42 H 3.386791 7.823794 4.648517 6.929921 6.061722 43 H 2.135357 7.907162 3.971273 6.557073 4.570607 44 H 2.817162 5.159571 2.705673 3.630370 2.567382 45 H 4.112156 4.598741 3.800805 2.535713 3.068046 46 H 4.259509 7.381134 6.168013 2.656134 3.061180 47 H 4.435477 8.581527 6.759831 3.899484 2.514594 48 H 3.079633 7.836521 5.637796 3.750558 2.474175 36 37 38 39 40 36 H 0.000000 37 H 2.337209 0.000000 38 H 4.727250 2.458343 0.000000 39 H 6.290409 4.956630 4.302017 0.000000 40 H 4.746001 4.297312 4.956210 2.472941 0.000000 41 H 8.222327 8.793929 10.071576 7.343519 5.463581 42 H 11.094643 12.211873 13.881783 11.580928 9.514337 43 H 9.716023 11.120182 13.084742 11.534652 9.242057 44 H 5.989999 7.000429 8.946650 8.243527 6.076198 45 H 4.833774 5.443232 7.239802 6.599275 4.559342 46 H 5.818916 6.901654 8.478493 6.382822 4.042200 47 H 5.392949 7.007661 8.908251 7.554509 5.156109 48 H 6.714395 8.126552 9.938377 8.088340 5.701909 41 42 43 44 45 41 H 0.000000 42 H 4.287639 0.000000 43 H 4.950584 2.519498 0.000000 44 H 4.469830 5.977641 4.533239 0.000000 45 H 4.538976 7.175679 6.084911 1.772491 0.000000 46 H 3.517161 6.437844 6.084698 4.761721 4.407625 47 H 4.912180 6.912807 6.010090 4.911890 4.850789 48 H 3.563737 5.175375 4.578034 4.426005 4.754558 46 47 48 46 H 0.000000 47 H 1.776243 0.000000 48 H 1.774200 1.771504 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321547 0.0729954 0.0655261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5639715901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5215183831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000152 0.000178 -0.000167 Rot= 1.000000 -0.000004 0.000015 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3656 3549. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3671 3559. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356210 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 -0.000004582 0.000005374 0.000002401 2 9 0.000009555 -0.000007197 -0.000002988 3 9 0.000015342 -0.000005112 -0.000008277 4 8 0.000006909 -0.000005761 0.000001479 5 7 -0.000016633 0.000024441 -0.000030887 6 7 0.000007669 0.000027198 -0.000006586 7 7 0.000018680 0.000006681 -0.000001333 8 7 -0.000011212 -0.000016023 0.000012713 9 7 0.000039168 0.000028908 0.000009703 10 6 0.000028814 -0.000022609 0.000025897 11 6 -0.000016240 -0.000016090 0.000006883 12 6 -0.000019240 -0.000030692 -0.000001094 13 6 0.000002735 0.000034529 -0.000027671 14 6 -0.000040831 -0.000027679 -0.000008562 15 6 0.000024455 0.000008966 0.000005057 16 6 0.000014530 0.000020056 -0.000007804 17 6 0.000002744 0.000006704 -0.000015294 18 6 0.000005120 -0.000001675 0.000004929 19 6 -0.000063677 -0.000070320 -0.000009880 20 6 0.000004741 -0.000001460 0.000002872 21 6 -0.000008365 -0.000001011 -0.000020621 22 6 0.000029094 -0.000010742 0.000015105 23 6 0.000010424 0.000036795 -0.000004882 24 6 0.000020358 -0.000008914 0.000014546 25 6 -0.000022060 0.000007759 -0.000000356 26 6 -0.000023262 0.000000749 0.000011618 27 6 0.000000205 0.000009833 -0.000009750 28 6 -0.000009499 0.000002667 0.000021501 29 6 -0.000008591 -0.000003041 0.000002057 30 6 -0.000000020 0.000004490 -0.000009681 31 6 0.000002275 0.000001846 0.000028260 32 1 0.000005598 0.000000841 -0.000001632 33 1 -0.000006295 -0.000002734 0.000007394 34 1 0.000011622 -0.000003672 0.000007426 35 1 0.000003162 -0.000000734 -0.000000851 36 1 0.000000943 0.000001324 -0.000002092 37 1 0.000002180 -0.000004371 -0.000002785 38 1 0.000003067 -0.000000540 -0.000006728 39 1 -0.000007283 0.000002186 0.000001795 40 1 -0.000005820 -0.000000977 0.000001065 41 1 0.000002651 -0.000004721 -0.000004612 42 1 -0.000001619 0.000003037 -0.000001166 43 1 0.000004256 0.000001392 -0.000000592 44 1 0.000006608 0.000004876 -0.000000852 45 1 0.000003952 0.000002670 0.000000083 46 1 -0.000010162 -0.000005945 -0.000006210 47 1 -0.000007689 0.000002405 0.000001709 48 1 -0.000003777 0.000006293 0.000008698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070320 RMS 0.000015335 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 0.000082574 RMS 0.000009411 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= -4.18D-07 DEPred=-5.25D-07 R= 7.96D-01 Trust test= 7.96D-01 RLast= 7.34D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00296 0.00358 0.00760 0.00905 Eigenvalues --- 0.01090 0.01108 0.01301 0.01597 0.01617 Eigenvalues --- 0.01791 0.01796 0.01960 0.02100 0.02102 Eigenvalues --- 0.02147 0.02161 0.02177 0.02190 0.02193 Eigenvalues --- 0.02204 0.02209 0.02217 0.02221 0.02225 Eigenvalues --- 0.02243 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02371 0.02408 0.02458 0.02529 0.02568 Eigenvalues --- 0.02902 0.04128 0.04429 0.04825 0.05099 Eigenvalues --- 0.05407 0.05559 0.05621 0.05725 0.05901 Eigenvalues --- 0.06871 0.08047 0.08284 0.09486 0.12677 Eigenvalues --- 0.15606 0.15676 0.15946 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16026 0.16103 0.16423 0.17485 Eigenvalues --- 0.18614 0.19148 0.20604 0.22020 0.22263 Eigenvalues --- 0.22476 0.22852 0.23293 0.23486 0.23689 Eigenvalues --- 0.23944 0.24458 0.24687 0.24954 0.24985 Eigenvalues --- 0.25003 0.25029 0.25229 0.25560 0.25895 Eigenvalues --- 0.26581 0.27982 0.28938 0.29433 0.30585 Eigenvalues --- 0.30934 0.32805 0.33943 0.34491 0.34507 Eigenvalues --- 0.34589 0.34644 0.34800 0.35007 0.35251 Eigenvalues --- 0.35391 0.35503 0.35523 0.35555 0.35567 Eigenvalues --- 0.35607 0.35798 0.35895 0.36046 0.36363 Eigenvalues --- 0.38390 0.39297 0.40067 0.41971 0.42593 Eigenvalues --- 0.43152 0.43474 0.44534 0.45858 0.46388 Eigenvalues --- 0.46800 0.46890 0.47018 0.47232 0.47562 Eigenvalues --- 0.47860 0.48224 0.48725 0.50276 0.52221 Eigenvalues --- 0.52778 0.53583 0.53990 0.56143 0.59862 Eigenvalues --- 0.64096 0.65674 1.28015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.94174357D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80412 0.15677 0.00308 0.00881 0.02722 Iteration 1 RMS(Cart)= 0.00140291 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 -0.00004 -0.00003 3.27673 R2 3.24732 -0.00001 0.00000 -0.00003 -0.00003 3.24729 R3 2.56104 -0.00001 -0.00001 -0.00002 -0.00002 2.56102 R4 2.53951 0.00002 0.00001 0.00002 0.00004 2.53955 R5 2.65223 0.00002 0.00001 0.00006 0.00007 2.65230 R6 1.83988 0.00001 -0.00001 0.00005 0.00004 1.83992 R7 2.55522 0.00002 0.00002 -0.00004 -0.00003 2.55519 R8 2.54134 -0.00002 -0.00001 0.00000 -0.00002 2.54132 R9 2.73399 0.00002 0.00000 0.00008 0.00008 2.73407 R10 2.49434 -0.00001 0.00000 0.00000 -0.00001 2.49434 R11 2.56896 0.00001 -0.00001 0.00005 0.00005 2.56900 R12 2.49574 0.00003 0.00001 0.00002 0.00003 2.49577 R13 2.46148 0.00001 -0.00002 0.00007 0.00006 2.46154 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19145 0.00002 -0.00001 0.00004 0.00003 2.19148 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04225 R17 2.04188 0.00000 0.00000 -0.00002 -0.00002 2.04186 R18 2.93591 0.00000 -0.00002 0.00005 0.00003 2.93594 R19 2.06079 0.00000 0.00001 -0.00006 -0.00005 2.06074 R20 2.06055 0.00000 0.00001 -0.00003 -0.00002 2.06053 R21 2.95542 0.00002 -0.00006 0.00024 0.00018 2.95560 R22 2.88424 -0.00002 -0.00003 0.00002 -0.00001 2.88423 R23 2.90173 -0.00001 0.00000 -0.00002 -0.00002 2.90171 R24 2.84671 0.00000 0.00000 -0.00002 -0.00002 2.84668 R25 2.06411 0.00000 0.00001 -0.00006 -0.00005 2.06406 R26 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R27 2.06439 0.00000 0.00001 -0.00003 -0.00002 2.06438 R28 2.06413 -0.00001 0.00000 -0.00001 -0.00001 2.06412 R29 2.58128 0.00000 0.00000 0.00001 0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78685 0.00001 0.00000 0.00005 0.00004 2.78689 R32 2.71308 0.00000 0.00002 -0.00007 -0.00005 2.71303 R33 2.64573 -0.00001 -0.00002 0.00006 0.00004 2.64576 R34 2.64492 -0.00001 -0.00003 0.00007 0.00004 2.64496 R35 2.61836 0.00002 0.00001 0.00001 0.00002 2.61837 R36 2.04939 0.00000 0.00000 -0.00003 -0.00003 2.04937 R37 2.64471 -0.00002 -0.00003 0.00005 0.00003 2.64474 R38 2.04829 -0.00001 0.00000 -0.00001 -0.00001 2.04827 R39 2.64363 -0.00001 -0.00001 0.00003 0.00002 2.64364 R40 2.61944 0.00002 0.00001 0.00001 0.00002 2.61945 R41 2.04846 -0.00001 -0.00001 -0.00001 -0.00001 2.04845 R42 2.04766 0.00000 0.00000 -0.00002 -0.00001 2.04765 R43 2.63361 0.00001 0.00000 0.00002 0.00002 2.63363 R44 2.63585 -0.00002 0.00000 -0.00003 -0.00003 2.63583 R45 2.61808 -0.00001 -0.00001 0.00000 -0.00001 2.61808 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04399 R47 2.61736 0.00000 -0.00001 0.00004 0.00003 2.61739 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61577 0.00001 0.00000 0.00002 0.00002 2.61579 R51 2.04738 0.00000 0.00000 -0.00001 -0.00001 2.04737 A1 1.56300 0.00000 -0.00001 -0.00001 -0.00002 1.56299 A2 1.86253 0.00002 -0.00001 0.00016 0.00015 1.86269 A3 1.91284 -0.00001 -0.00001 0.00005 0.00004 1.91288 A4 2.11102 0.00000 -0.00001 0.00001 -0.00001 2.11102 A5 2.25735 0.00001 0.00001 -0.00003 -0.00001 2.25733 A6 1.78771 0.00003 0.00001 -0.00003 -0.00003 1.78768 A7 1.78552 0.00001 0.00000 -0.00004 -0.00005 1.78547 A8 1.95816 0.00001 0.00001 -0.00004 -0.00003 1.95813 A9 2.00968 -0.00002 0.00000 0.00003 0.00003 2.00971 A10 2.12247 0.00002 0.00001 -0.00003 -0.00002 2.12245 A11 2.15101 0.00001 -0.00001 0.00000 -0.00001 2.15100 A12 1.92901 0.00000 0.00001 0.00000 0.00000 1.92901 A13 2.14435 -0.00001 0.00002 -0.00009 -0.00008 2.14427 A14 2.20981 0.00001 -0.00002 0.00010 0.00007 2.20989 A15 1.95461 0.00000 0.00002 -0.00006 -0.00004 1.95457 A16 1.90243 -0.00001 -0.00001 -0.00008 -0.00009 1.90234 A17 1.85878 0.00000 -0.00005 0.00017 0.00012 1.85889 A18 1.93047 0.00000 0.00001 0.00003 0.00004 1.93051 A19 1.91781 0.00000 -0.00001 0.00004 0.00003 1.91785 A20 1.89763 0.00000 0.00003 -0.00009 -0.00006 1.89757 A21 1.91448 0.00000 -0.00001 -0.00003 -0.00004 1.91444 A22 1.92941 0.00001 0.00000 0.00007 0.00007 1.92948 A23 1.86878 0.00000 -0.00001 0.00010 0.00009 1.86887 A24 1.91552 0.00000 -0.00002 0.00002 0.00001 1.91553 A25 1.90777 0.00000 0.00004 -0.00016 -0.00011 1.90765 A26 1.92729 0.00000 0.00000 -0.00002 -0.00002 1.92727 A27 1.94348 0.00000 0.00003 -0.00001 0.00001 1.94349 A28 1.92690 0.00001 0.00004 -0.00015 -0.00011 1.92678 A29 1.88493 -0.00001 -0.00005 0.00009 0.00004 1.88498 A30 1.91490 0.00000 -0.00005 0.00023 0.00017 1.91507 A31 1.90274 0.00000 0.00002 -0.00008 -0.00006 1.90268 A32 1.88972 0.00000 0.00002 -0.00008 -0.00006 1.88966 A33 1.92178 0.00002 0.00000 0.00018 0.00018 1.92196 A34 1.92629 -0.00001 0.00001 -0.00011 -0.00010 1.92619 A35 1.92863 -0.00001 0.00001 -0.00010 -0.00009 1.92854 A36 1.89910 0.00000 -0.00001 0.00000 -0.00001 1.89909 A37 1.89606 0.00000 0.00000 0.00005 0.00005 1.89611 A38 1.89124 0.00000 0.00000 -0.00002 -0.00003 1.89121 A39 1.98458 0.00000 0.00000 0.00003 0.00003 1.98460 A40 2.14502 -0.00003 -0.00005 0.00009 0.00004 2.14505 A41 2.15351 0.00003 0.00005 -0.00012 -0.00007 2.15344 A42 1.92596 0.00001 0.00001 0.00003 0.00004 1.92600 A43 2.11047 -0.00001 0.00001 -0.00007 -0.00006 2.11041 A44 2.24652 -0.00001 -0.00001 0.00004 0.00002 2.24655 A45 1.99297 -0.00001 -0.00001 0.00000 -0.00002 1.99295 A46 2.08169 0.00001 0.00001 0.00001 0.00002 2.08171 A47 2.20847 0.00000 0.00000 -0.00001 0.00000 2.20847 A48 2.11356 0.00001 0.00000 0.00001 0.00001 2.11357 A49 2.09043 0.00000 0.00001 -0.00001 -0.00001 2.09042 A50 2.07920 -0.00001 -0.00001 0.00001 0.00000 2.07919 A51 2.10644 0.00001 0.00001 0.00000 0.00000 2.10644 A52 2.09983 0.00000 -0.00002 0.00005 0.00003 2.09986 A53 2.07676 0.00000 0.00001 -0.00004 -0.00003 2.07673 A54 2.08831 0.00000 0.00001 -0.00005 -0.00004 2.08828 A55 2.09987 0.00000 0.00001 -0.00004 -0.00003 2.09984 A56 2.09496 0.00000 -0.00002 0.00009 0.00007 2.09503 A57 2.09192 0.00000 0.00001 -0.00005 -0.00004 2.09189 A58 2.09359 0.00001 0.00001 -0.00005 -0.00003 2.09356 A59 2.09767 0.00000 -0.00002 0.00009 0.00007 2.09773 A60 2.08859 0.00000 0.00002 -0.00007 -0.00006 2.08853 A61 2.09479 0.00000 -0.00002 0.00009 0.00007 2.09486 A62 2.09981 0.00000 0.00000 -0.00002 -0.00001 2.09979 A63 2.10612 0.00001 0.00000 0.00003 0.00003 2.10614 A64 2.08486 -0.00001 -0.00001 0.00001 0.00000 2.08486 A65 2.09219 0.00000 0.00001 -0.00004 -0.00003 2.09217 A66 2.09876 0.00001 -0.00001 0.00004 0.00003 2.09879 A67 2.13996 -0.00001 0.00000 -0.00001 -0.00001 2.13995 A68 2.04402 0.00000 0.00001 -0.00003 -0.00002 2.04400 A69 2.09313 0.00000 -0.00001 0.00003 0.00002 2.09315 A70 2.08835 0.00000 0.00001 0.00002 0.00003 2.08838 A71 2.10168 -0.00001 0.00000 -0.00005 -0.00005 2.10163 A72 2.06965 0.00000 0.00000 -0.00001 -0.00002 2.06963 A73 2.07588 0.00000 -0.00001 0.00005 0.00004 2.07592 A74 2.13766 0.00000 0.00001 -0.00003 -0.00002 2.13764 A75 2.06251 0.00000 -0.00001 0.00003 0.00002 2.06253 A76 2.10150 0.00000 0.00001 0.00000 0.00001 2.10151 A77 2.11917 0.00000 0.00000 -0.00003 -0.00003 2.11914 A78 2.08142 0.00000 0.00001 -0.00003 -0.00002 2.08140 A79 2.11880 0.00000 0.00000 -0.00002 -0.00003 2.11877 A80 2.08297 0.00000 -0.00001 0.00005 0.00005 2.08301 A81 2.08412 0.00000 0.00001 -0.00005 -0.00004 2.08408 A82 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 A83 2.14762 0.00000 -0.00001 0.00004 0.00003 2.14765 A84 3.14074 0.00002 0.00017 0.00027 0.00044 3.14118 A85 3.14386 -0.00008 -0.00041 -0.00261 -0.00302 3.14084 D1 0.00000 0.00000 -0.00019 0.00054 0.00035 0.00035 D2 3.12800 0.00000 -0.00019 0.00036 0.00017 3.12817 D3 0.00818 0.00000 0.00019 -0.00055 -0.00036 0.00783 D4 -3.11231 0.00000 0.00005 -0.00016 -0.00011 -3.11242 D5 1.24814 0.00000 -0.00023 0.00084 0.00060 1.24875 D6 -0.86652 -0.00001 -0.00021 0.00078 0.00057 -0.86595 D7 -2.96670 0.00000 -0.00019 0.00069 0.00050 -2.96620 D8 0.00561 -0.00001 0.00003 -0.00024 -0.00021 0.00540 D9 3.08575 0.00000 -0.00011 0.00017 0.00006 3.08581 D10 -0.00688 0.00000 -0.00003 0.00022 0.00019 -0.00669 D11 3.14098 0.00000 -0.00001 0.00022 0.00021 3.14119 D12 -3.08032 0.00000 0.00013 -0.00024 -0.00012 -3.08043 D13 0.06754 0.00000 0.00014 -0.00025 -0.00010 0.06744 D14 -1.59139 0.00000 -0.00010 0.00039 0.00029 -1.59110 D15 2.54994 0.00000 -0.00013 0.00045 0.00033 2.55027 D16 0.50550 0.00000 -0.00014 0.00051 0.00038 0.50588 D17 1.47532 0.00000 -0.00027 0.00090 0.00063 1.47595 D18 -0.66654 0.00000 -0.00030 0.00096 0.00067 -0.66587 D19 -2.71098 0.00000 -0.00031 0.00102 0.00071 -2.71026 D20 -0.00274 0.00000 -0.00003 0.00020 0.00017 -0.00257 D21 3.13200 0.00000 -0.00002 0.00012 0.00010 3.13211 D22 -0.00118 0.00000 0.00001 -0.00008 -0.00007 -0.00125 D23 -3.13581 0.00000 0.00000 0.00001 0.00001 -3.13580 D24 0.00478 0.00000 0.00001 -0.00009 -0.00008 0.00470 D25 3.13981 0.00000 -0.00001 -0.00009 -0.00009 3.13972 D26 -0.00820 0.00000 0.00013 -0.00038 -0.00024 -0.00844 D27 -3.13613 0.00000 0.00014 -0.00020 -0.00006 -3.13619 D28 0.01492 0.00000 0.00002 -0.00006 -0.00004 0.01488 D29 -3.13696 0.00000 -0.00005 0.00015 0.00010 -3.13686 D30 0.94342 0.00000 -0.00034 0.00132 0.00098 0.94441 D31 3.06644 0.00001 -0.00036 0.00141 0.00105 3.06749 D32 -1.10063 0.00000 -0.00034 0.00131 0.00096 -1.09967 D33 3.06928 -0.00001 -0.00033 0.00120 0.00087 3.07015 D34 -1.09089 0.00000 -0.00034 0.00129 0.00094 -1.08995 D35 1.02522 0.00000 -0.00033 0.00118 0.00085 1.02607 D36 -1.11867 0.00000 -0.00029 0.00113 0.00084 -1.11783 D37 1.00434 0.00001 -0.00030 0.00122 0.00092 1.00526 D38 3.12046 0.00000 -0.00029 0.00111 0.00082 3.12128 D39 -1.03840 0.00000 -0.00009 0.00017 0.00008 -1.03832 D40 1.09321 0.00000 -0.00011 0.00034 0.00023 1.09344 D41 -3.12695 0.00000 -0.00010 0.00022 0.00012 -3.12683 D42 3.13073 -0.00001 -0.00007 0.00014 0.00008 3.13081 D43 -1.02084 0.00000 -0.00009 0.00032 0.00023 -1.02061 D44 1.04219 0.00000 -0.00008 0.00019 0.00011 1.04230 D45 1.02640 0.00000 -0.00011 0.00033 0.00023 1.02663 D46 -3.12517 0.00001 -0.00013 0.00051 0.00038 -3.12479 D47 -1.06215 0.00000 -0.00012 0.00038 0.00027 -1.06188 D48 -0.03059 0.00000 -0.00008 -0.00007 -0.00016 -0.03075 D49 -3.13926 0.00000 -0.00005 -0.00012 -0.00017 -3.13943 D50 2.04210 0.00000 -0.00008 -0.00013 -0.00021 2.04189 D51 -1.06657 0.00000 -0.00004 -0.00018 -0.00022 -1.06679 D52 -2.13212 -0.00001 -0.00007 -0.00022 -0.00029 -2.13241 D53 1.04240 0.00000 -0.00004 -0.00026 -0.00030 1.04210 D54 1.00473 0.00001 -0.00003 0.00043 0.00041 1.00513 D55 3.10167 0.00001 -0.00003 0.00048 0.00045 3.10213 D56 -1.08995 0.00000 -0.00002 0.00032 0.00030 -1.08965 D57 -1.13381 0.00000 -0.00006 0.00048 0.00042 -1.13339 D58 0.96314 0.00000 -0.00006 0.00053 0.00047 0.96360 D59 3.05470 -0.00001 -0.00005 0.00036 0.00031 3.05501 D60 3.08267 0.00000 -0.00006 0.00049 0.00043 3.08310 D61 -1.10357 0.00000 -0.00006 0.00054 0.00048 -1.10309 D62 0.98800 0.00000 -0.00005 0.00037 0.00032 0.98832 D63 2.36996 -0.00001 0.00038 -0.00150 -0.00112 2.36884 D64 -0.78654 -0.00001 0.00038 -0.00169 -0.00132 -0.78785 D65 -1.76488 0.00000 0.00040 -0.00146 -0.00106 -1.76594 D66 1.36181 0.00000 0.00040 -0.00166 -0.00125 1.36055 D67 0.30986 0.00000 0.00040 -0.00147 -0.00107 0.30879 D68 -2.84663 -0.00001 0.00040 -0.00167 -0.00127 -2.84790 D69 -0.01462 0.00000 -0.00016 0.00047 0.00030 -0.01432 D70 3.13814 0.00000 -0.00009 0.00024 0.00015 3.13829 D71 3.10378 0.00000 -0.00001 0.00003 0.00003 3.10380 D72 -0.02665 0.00000 0.00007 -0.00019 -0.00012 -0.02678 D73 2.83120 0.00000 -0.00011 0.00053 0.00042 2.83162 D74 -0.30859 0.00000 -0.00012 0.00057 0.00045 -0.30815 D75 -0.32206 0.00000 -0.00019 0.00077 0.00058 -0.32149 D76 2.82132 0.00000 -0.00020 0.00080 0.00060 2.82193 D77 3.13152 0.00000 0.00000 0.00009 0.00008 3.13161 D78 -0.02926 0.00000 -0.00002 0.00017 0.00015 -0.02912 D79 -0.01185 0.00000 0.00001 0.00005 0.00006 -0.01179 D80 3.11055 0.00000 -0.00001 0.00013 0.00012 3.11067 D81 -3.13517 0.00000 0.00001 -0.00009 -0.00008 -3.13525 D82 0.00045 0.00000 0.00001 -0.00011 -0.00010 0.00036 D83 0.00818 0.00000 0.00000 -0.00005 -0.00006 0.00812 D84 -3.13938 0.00000 0.00000 -0.00007 -0.00007 -3.13945 D85 0.00733 0.00000 -0.00001 -0.00003 -0.00004 0.00729 D86 3.13906 0.00000 -0.00001 0.00004 0.00002 3.13909 D87 -3.11532 0.00000 0.00001 -0.00011 -0.00011 -3.11543 D88 0.01641 0.00000 0.00001 -0.00004 -0.00004 0.01637 D89 3.13872 0.00000 0.00001 0.00007 0.00008 3.13880 D90 0.00096 0.00000 0.00001 0.00001 0.00003 0.00099 D91 0.00696 0.00000 0.00001 0.00000 0.00002 0.00697 D92 -3.13080 0.00000 0.00001 -0.00005 -0.00004 -3.13084 D93 3.14085 0.00000 -0.00001 -0.00007 -0.00008 3.14077 D94 0.00207 0.00000 -0.00001 -0.00003 -0.00003 0.00204 D95 -0.00458 0.00000 -0.00001 -0.00002 -0.00002 -0.00460 D96 3.13983 0.00000 -0.00001 0.00003 0.00002 3.13985 D97 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D98 -3.13566 0.00000 0.00000 0.00006 0.00005 -3.13561 D99 3.13871 0.00000 0.00000 -0.00001 -0.00001 3.13871 D100 0.00311 0.00000 0.00000 0.00001 0.00001 0.00312 D101 -3.10898 0.00000 0.00003 -0.00003 0.00000 -3.10898 D102 0.02609 0.00000 0.00000 0.00012 0.00012 0.02621 D103 0.00145 0.00000 -0.00001 0.00002 0.00001 0.00146 D104 3.13653 0.00000 -0.00003 0.00016 0.00013 3.13666 D105 -0.02315 0.00000 -0.00004 -0.00006 -0.00010 -0.02325 D106 3.10766 0.00000 -0.00002 0.00007 0.00005 3.10771 D107 -3.13279 0.00000 -0.00001 -0.00010 -0.00011 -3.13290 D108 -0.00199 0.00000 0.00002 0.00002 0.00004 -0.00194 D109 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D110 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D111 0.00468 0.00000 0.00002 -0.00015 -0.00013 0.00455 D112 -3.13499 0.00000 0.00002 -0.00022 -0.00020 -3.13518 D113 -3.14075 0.00000 0.00000 0.00002 0.00002 -3.14073 D114 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D115 -0.00109 0.00000 0.00000 0.00009 0.00009 -0.00100 D116 3.13968 0.00000 0.00000 0.00004 0.00005 3.13973 D117 0.00059 0.00000 0.00000 -0.00004 -0.00004 0.00055 D118 3.14126 0.00000 0.00000 -0.00004 -0.00004 3.14122 D119 -3.14017 0.00000 0.00001 0.00000 0.00001 -3.14017 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00050 D121 3.13196 0.00000 0.00001 0.00011 0.00012 3.13208 D122 0.00097 0.00000 -0.00002 -0.00001 -0.00003 0.00094 D123 -0.00872 0.00000 0.00001 0.00011 0.00012 -0.00861 D124 -3.13972 0.00000 -0.00001 -0.00002 -0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006595 0.000006 NO RMS Displacement 0.001403 0.000004 NO Predicted change in Energy=-1.732903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992333 7.925510 6.673565 2 9 0 -2.014555 10.809096 2.836531 3 9 0 2.404082 9.481292 -0.006892 4 8 0 1.073518 8.394471 4.462445 5 7 0 1.118794 11.164072 5.087421 6 7 0 2.143943 10.901147 5.928995 7 7 0 2.712739 12.534622 4.471696 8 7 0 -0.509927 7.358107 6.485132 9 7 0 3.787920 4.285653 11.983410 10 6 0 3.070884 11.747478 5.520631 11 6 0 1.478515 12.133156 4.227195 12 6 0 -0.105264 10.394725 5.142535 13 6 0 -0.065027 9.168474 4.189399 14 6 0 -1.364216 8.316422 4.369199 15 6 0 -1.369749 7.100614 3.431331 16 6 0 -1.497388 7.857218 5.797708 17 6 0 -2.208524 7.236145 8.038585 18 6 0 -0.889903 7.008316 7.764391 19 6 0 2.996892 4.747291 11.272051 20 6 0 0.110696 6.431764 8.681617 21 6 0 -0.107518 6.402957 10.064285 22 6 0 0.833155 5.848558 10.917291 23 6 0 2.017648 5.319699 10.391946 24 6 0 2.251537 5.351533 9.013048 25 6 0 1.301561 5.904725 8.168683 26 6 0 0.058232 9.653993 2.747671 27 6 0 1.183700 9.331039 1.991830 28 6 0 1.306620 9.807557 0.696752 29 6 0 0.343484 10.607121 0.103910 30 6 0 -0.784991 10.935739 0.846703 31 6 0 -0.906065 10.458187 2.140281 32 1 0 4.037713 11.803357 6.000281 33 1 0 0.818532 12.509795 3.459042 34 1 0 0.916270 7.956871 5.317876 35 1 0 -2.220282 8.952221 4.132700 36 1 0 -2.756808 7.022421 8.943870 37 1 0 -1.010430 6.831753 10.484976 38 1 0 0.658958 5.831587 11.986966 39 1 0 3.170616 4.942606 8.609179 40 1 0 1.476769 5.926113 7.099588 41 1 0 1.959446 8.713492 2.424020 42 1 0 0.474792 10.962650 -0.910786 43 1 0 -1.570413 11.557960 0.434693 44 1 0 -0.944874 11.045360 4.895719 45 1 0 -0.214050 10.059097 6.174263 46 1 0 -0.487891 6.482596 3.612304 47 1 0 -2.264016 6.495808 3.598303 48 1 0 -1.362154 7.422638 2.387620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898361 0.000000 3 F 8.727557 5.419638 0.000000 4 O 4.651894 4.243844 4.788168 0.000000 5 N 5.468592 3.874324 5.516860 2.839602 0.000000 6 N 5.982484 5.183137 6.108880 3.095157 1.352149 7 N 7.657674 5.291362 5.429166 4.452862 2.190475 8 N 2.553388 5.242663 7.426018 2.769948 4.369405 9 N 9.349590 12.644738 13.140662 8.989731 10.099087 10 C 7.259428 5.826375 6.011135 4.043746 2.082952 11 C 6.608895 3.986053 5.080999 3.767908 1.344809 12 C 4.095880 3.022374 5.800670 2.419311 1.446808 13 C 4.035487 2.884883 4.878853 1.403538 2.488029 14 C 2.848452 2.997571 5.891278 2.440765 3.845815 15 C 3.718240 3.810827 5.633010 2.950732 5.044519 16 C 1.733969 4.213029 7.180005 2.946375 4.276003 17 C 1.718390 6.313871 9.541830 4.990221 5.933720 18 C 2.539952 6.324126 8.795385 4.084029 5.335855 19 C 8.192555 11.533346 12.246499 7.960654 9.107798 20 C 3.986519 7.605442 9.489438 4.751911 6.027375 21 C 4.705030 8.677054 10.826490 6.061484 6.995801 22 C 6.079252 9.900256 11.619051 6.942945 7.894534 23 C 6.761399 10.172337 11.207320 6.745709 7.943717 24 C 6.292592 9.280835 9.921567 5.599570 7.104877 25 C 4.975588 7.967517 8.991519 4.470686 6.098222 26 C 5.263671 2.374575 3.622217 2.357468 2.979859 27 C 6.429105 3.623122 2.346657 2.644473 3.598181 28 C 7.599038 4.075775 1.343870 4.028845 4.599280 29 C 7.840859 3.615019 2.350709 4.942226 5.074119 30 C 6.919982 2.342495 3.607524 4.794339 4.654054 31 C 5.596215 1.355231 4.064696 3.683765 3.644717 32 H 8.056832 6.901291 6.644311 4.771991 3.124434 33 H 6.772852 3.362482 4.868110 4.243552 2.133716 34 H 4.137155 4.783513 5.735032 0.973644 3.221842 35 H 2.847137 2.273843 6.229036 3.356924 4.117428 36 H 2.454655 7.224225 10.620592 6.052858 6.858992 37 H 4.432956 8.679069 11.347169 6.561693 7.241284 38 H 6.778545 10.754242 12.657742 7.959814 8.732157 39 H 7.115213 9.727546 9.768517 5.788660 7.437701 40 H 4.914463 7.362508 8.000079 3.634546 5.622560 41 H 6.572645 4.511586 2.587769 2.245400 3.715608 42 H 8.875108 4.501424 2.594919 5.985451 6.036041 43 H 7.357993 2.554777 4.506014 5.763751 5.388400 44 H 4.133556 2.332443 6.139822 3.359888 2.075950 45 H 3.538411 3.865847 6.737593 2.712773 2.044179 46 H 4.210171 4.653077 5.518538 2.610747 5.164651 47 H 3.468678 4.387138 6.610725 3.935835 5.954290 48 H 4.612990 3.477822 4.914904 3.343928 5.238545 6 7 8 9 10 6 N 0.000000 7 N 2.261745 0.000000 8 N 4.461551 6.421511 0.000000 9 N 9.117201 11.208360 7.625124 0.000000 10 C 1.319946 1.359458 5.746220 9.897499 0.000000 11 C 2.203807 1.320706 5.643870 11.272778 2.087430 12 C 2.435963 3.601434 3.344752 9.963695 3.472869 13 C 3.302710 4.373399 2.957322 9.971647 4.272865 14 C 4.628276 5.867305 2.474944 10.038317 5.724338 15 C 5.747034 6.875864 3.182970 10.376107 6.758531 16 C 4.747844 6.431297 1.302591 8.885576 6.006663 17 C 6.068490 8.063212 2.305065 7.760437 7.386770 18 C 5.265646 7.372986 1.379579 6.862583 6.571297 19 C 8.194248 10.342537 6.482957 1.159684 9.060183 20 C 5.629068 7.857413 2.463297 5.387913 6.856484 21 C 6.511790 8.765170 3.726202 4.831196 7.701359 22 C 7.220105 9.475335 4.871000 3.508549 8.302327 23 C 7.147478 9.358826 5.080053 2.595355 8.133595 24 C 6.349895 8.510778 4.247633 3.509932 7.333241 25 C 5.539859 7.721053 2.868476 4.832754 6.654356 26 C 4.003299 4.279801 4.422953 11.314969 4.598702 27 C 4.346098 4.330201 5.191396 11.492151 4.674728 28 C 5.410491 4.864592 6.542552 12.807689 5.490512 29 C 6.104074 5.329745 7.211407 13.890558 6.170899 30 C 5.865965 5.284990 6.683337 13.753596 6.113289 31 C 4.883965 4.779417 5.352117 12.530797 5.376352 32 H 2.098912 2.151017 6.377802 9.611249 1.080715 33 H 3.231893 2.148047 6.120614 12.211414 3.147120 34 H 3.247985 4.989902 1.937794 8.133484 4.364879 35 H 5.106021 6.105998 3.316692 10.932017 6.142985 36 H 6.939117 8.961062 3.347619 7.717652 8.246619 37 H 6.875100 9.085386 4.065256 5.634899 8.091119 38 H 8.037700 10.277546 5.828098 3.490032 9.090029 39 H 6.613747 8.658355 4.888007 3.492576 7.473644 40 H 5.154258 7.218437 2.524901 5.646614 6.238798 41 H 4.135786 4.400166 4.942419 10.692568 4.475418 42 H 7.040771 6.037435 8.286254 14.893602 6.979884 43 H 6.664473 5.966293 7.441183 14.661891 6.887984 44 H 3.260252 3.971880 4.038718 10.877883 4.124294 45 H 2.515817 4.194407 2.734873 9.115624 3.750821 46 H 5.640673 6.899971 3.003356 9.653213 6.635177 47 H 6.653513 7.873892 3.486283 10.574532 7.728942 48 H 6.077340 6.861523 4.185697 11.333274 6.940592 11 12 13 14 15 11 C 0.000000 12 C 2.523558 0.000000 13 C 3.342647 1.553633 0.000000 14 C 4.761170 2.549970 1.564037 0.000000 15 C 5.837164 3.921518 2.559885 1.535519 0.000000 16 C 5.441154 2.967524 2.521450 1.506400 2.487666 17 C 7.218149 4.773619 4.810895 3.917174 4.684944 18 C 6.662218 4.354027 4.257614 3.669257 4.360525 19 C 10.319228 8.893135 8.893040 8.911078 9.278069 20 C 7.363333 5.317594 5.263125 4.931962 5.495869 21 C 8.332004 6.337021 6.493395 6.137967 6.787933 22 C 9.201633 7.409189 7.555998 7.334596 7.903165 23 C 9.204239 7.603879 7.590929 7.529332 7.943317 24 C 8.336208 6.780057 6.572906 6.590112 6.879575 25 C 7.372923 5.594357 5.324878 5.230557 5.568532 26 C 3.217522 2.512128 1.526270 2.538071 3.004374 27 C 3.596614 3.566482 2.532796 3.629491 3.683349 28 C 4.231073 4.701400 3.806366 4.779510 4.687048 29 C 4.540766 5.063025 4.350610 5.133832 5.128595 30 C 4.240872 4.382795 3.849050 4.427674 4.661591 31 C 3.584265 3.107867 2.563121 3.124922 3.626998 32 H 3.130829 4.459174 5.201382 6.633248 7.612880 33 H 1.080506 2.856759 3.532496 4.814266 5.835117 34 H 4.352822 2.649039 1.924678 2.495973 3.085143 35 H 4.879383 2.752069 2.166820 1.092255 2.154942 36 H 8.142763 5.731777 5.869943 4.953925 5.684904 37 H 8.570855 6.485043 6.781471 6.303343 7.067907 38 H 10.029730 8.261507 8.512403 8.264261 8.883972 39 H 8.588887 7.243936 6.918222 7.065745 7.216787 40 H 6.839447 5.128487 4.621606 4.608665 4.789386 41 H 3.895746 3.805246 2.724347 3.871449 3.834005 42 H 5.364363 6.107511 5.433448 6.185686 6.096855 43 H 4.899988 5.065921 4.698260 5.102002 5.374760 44 H 2.739168 1.090499 2.189913 2.810724 4.229181 45 H 3.310222 1.090387 2.180620 2.760082 4.196658 46 H 6.014455 4.218146 2.779531 2.168814 1.091957 47 H 6.795714 4.716610 3.511138 2.172224 1.092421 48 H 5.800208 4.242950 2.824339 2.173823 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431661 0.000000 18 C 2.226548 1.365961 0.000000 19 C 7.735543 6.614079 5.702901 0.000000 20 C 3.596496 2.537577 1.474759 4.228229 0.000000 21 C 4.717022 3.035109 2.503617 3.719851 1.400078 22 C 5.972962 4.411820 3.775546 2.453651 2.420809 23 C 6.316764 5.203038 4.267239 1.435671 2.792558 24 C 5.538168 4.938976 3.764667 2.454334 2.420733 25 C 4.155463 3.756368 2.486741 3.720846 1.399654 26 C 3.866663 6.243232 5.750309 10.265306 6.752572 27 C 4.883143 7.242860 6.558760 10.508135 7.369558 28 C 6.138895 8.536446 7.912773 11.844840 8.751244 29 C 6.585599 8.990845 8.553105 12.888194 9.542791 30 C 5.873436 8.211980 7.955505 12.699898 9.081515 31 C 4.526751 6.846017 6.597915 11.455856 7.748223 32 H 6.800764 8.001849 7.098303 8.869213 7.173914 33 H 5.699063 7.612272 7.191735 11.226969 8.044799 34 H 2.462908 4.205478 3.185507 7.076905 3.780166 35 H 2.119872 4.266262 4.328724 9.791357 5.699018 36 H 3.490181 1.079738 2.208326 6.610726 2.939427 37 H 4.822778 2.753868 2.728971 4.585095 2.160791 38 H 6.860023 5.077888 4.649064 2.674460 3.403841 39 H 6.179773 5.875461 4.633426 2.675671 3.403814 40 H 3.777521 4.022348 2.685938 4.594545 2.150501 41 H 4.905577 7.146879 6.288560 9.751651 6.912430 42 H 7.650954 10.058741 9.631087 13.907307 10.614880 43 H 6.516345 8.769519 8.653718 13.590210 9.854733 44 H 3.359033 5.097503 4.952779 9.790852 6.060736 45 H 2.576242 3.927173 3.506073 8.031990 4.421519 46 H 2.772122 4.808366 4.204500 8.592247 5.104784 47 H 2.697877 4.501920 4.416689 9.466829 5.611010 48 H 3.440326 5.717038 5.413349 10.251432 6.539534 21 22 23 24 25 21 C 0.000000 22 C 1.385584 0.000000 23 C 2.407726 1.399537 0.000000 24 C 2.788500 2.425899 1.398956 0.000000 25 C 2.413928 2.788800 2.407891 1.386156 0.000000 26 C 8.008093 9.045692 9.003353 7.910544 6.707477 27 C 8.683630 9.587200 9.346030 8.140899 7.064490 28 C 10.066864 10.970745 10.707157 9.482077 8.429820 29 C 10.820696 11.824251 11.687744 10.518299 9.384615 30 C 10.294120 11.398006 11.423938 10.348577 9.125579 31 C 8.937137 10.065261 10.150968 9.125968 7.870785 32 H 7.928644 8.360970 8.087349 7.341201 6.854368 33 H 9.043245 9.999889 10.059848 9.172852 8.126561 34 H 5.098156 5.983757 5.823565 4.714342 3.533674 35 H 6.793101 8.061444 8.386503 7.535245 6.162773 36 H 2.942414 4.261476 5.271776 5.280168 4.280248 37 H 1.084480 2.133629 3.385885 3.872732 3.401456 38 H 2.147242 1.083898 2.156885 3.407484 3.872670 39 H 3.872483 3.407617 2.156338 1.083991 2.147807 40 H 3.395111 3.872352 3.391152 2.142834 1.083568 41 H 8.245276 9.033938 8.660778 7.402931 6.428308 42 H 11.898826 12.891306 12.726942 11.537935 10.426069 43 H 11.020125 12.176177 12.285641 11.256785 10.001095 44 H 6.997652 8.150304 8.471614 7.719398 6.494990 45 H 5.339567 6.428187 6.725416 6.024864 4.851144 46 H 6.463674 7.450503 7.320765 6.160504 4.929164 47 H 6.816746 7.973643 8.116000 7.142762 5.826756 48 H 7.845065 8.947200 8.939499 7.825888 6.543709 26 27 28 29 30 26 C 0.000000 27 C 1.393655 0.000000 28 C 2.405893 1.385426 0.000000 29 C 2.824764 2.428702 1.385062 0.000000 30 C 2.442862 2.786059 2.381201 1.390390 0.000000 31 C 1.394819 2.378996 2.720858 2.393817 1.384218 32 H 5.570952 5.506853 6.290429 7.060134 7.111301 33 H 3.039690 3.520022 3.894941 3.886226 3.445759 34 H 3.197250 3.608661 4.993215 5.876848 5.635541 35 H 2.757248 4.039050 4.997637 5.053983 4.097827 36 H 7.296746 8.317943 9.606424 10.030293 9.206858 37 H 8.304997 9.121084 10.489684 11.128927 10.478065 38 H 10.016797 10.603030 11.987356 12.810630 12.338671 39 H 8.138880 8.185076 9.473580 10.602782 10.574521 40 H 5.903264 6.145616 7.489383 8.493273 8.325291 41 H 2.145672 1.081635 2.146302 3.402951 3.867589 42 H 3.907737 3.404392 2.147174 1.083167 2.162532 43 H 3.409903 3.868979 3.377856 2.162525 1.083421 44 H 2.748860 3.987768 4.922672 4.981300 4.053654 45 H 3.461182 4.469510 5.690240 6.120487 5.429307 46 H 3.332206 3.678828 4.772429 5.478295 5.250457 47 H 4.011302 4.744052 5.668873 5.992723 5.428794 48 H 2.669471 3.206246 3.958438 4.273811 3.879358 31 32 33 34 35 31 C 0.000000 32 H 6.414829 0.000000 33 H 2.987049 4.161739 0.000000 34 H 4.435606 5.000454 4.918733 0.000000 35 H 2.822204 7.125962 4.727002 3.497617 0.000000 36 H 7.843377 8.814056 8.542697 5.245239 5.211463 37 H 9.099223 8.385290 9.216780 5.628232 6.805258 38 H 10.991448 9.105955 10.832793 7.004270 8.928486 39 H 9.428022 7.391083 9.450849 5.000054 8.073268 40 H 7.128276 6.504531 7.551935 2.759101 5.623872 41 H 3.366842 5.162955 4.096935 3.167822 4.521804 42 H 3.386777 7.820744 4.648356 6.930068 6.061518 43 H 2.135390 7.904876 3.969853 6.557203 4.570281 44 H 2.817573 5.159534 2.705220 3.630542 2.567118 45 H 4.112320 4.598935 3.800602 2.535819 3.068896 46 H 4.259935 7.382006 6.169065 2.655961 3.061215 47 H 4.435122 8.582037 6.759404 3.899468 2.514251 48 H 3.079570 7.835852 5.637597 3.750069 2.474128 36 37 38 39 40 36 H 0.000000 37 H 2.336920 0.000000 38 H 4.727153 2.458284 0.000000 39 H 6.290628 4.956676 4.302111 0.000000 40 H 4.746203 4.297347 4.956229 2.472907 0.000000 41 H 8.222605 8.794324 10.072069 7.344570 5.464742 42 H 11.094273 12.212027 13.882137 11.581801 9.515080 43 H 9.715181 11.120198 13.084970 11.535271 9.242502 44 H 5.987876 6.999898 8.946590 8.244431 6.076848 45 H 4.832985 5.443549 7.240269 6.600247 4.560335 46 H 5.819364 6.901346 8.477855 6.381614 4.041127 47 H 5.394002 7.007896 8.908121 7.553577 5.155290 48 H 6.714882 8.126501 9.937996 8.087295 5.701027 41 42 43 44 45 41 H 0.000000 42 H 4.287638 0.000000 43 H 4.950589 2.519439 0.000000 44 H 4.470121 5.978110 4.533741 0.000000 45 H 4.538620 7.175572 6.085144 1.772426 0.000000 46 H 3.518292 6.438632 6.085095 4.761806 4.407945 47 H 4.912708 6.912715 6.009567 4.911399 4.851285 48 H 3.563798 5.175475 4.578011 4.425922 4.754758 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774222 1.771475 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321743 0.0729793 0.0655213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5208248610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4783707345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000566 0.000361 -0.000210 Rot= 1.000000 -0.000006 -0.000003 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3665 3477. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3632 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356204 A.U. after 8 cycles NFock= 8 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 0.000006748 0.000033672 0.000011377 2 9 0.000002008 0.000012071 -0.000000327 3 9 -0.000002849 0.000002030 -0.000002168 4 8 -0.000023394 -0.000011647 -0.000000235 5 7 -0.000062570 0.000015895 0.000004729 6 7 0.000028585 0.000015925 -0.000025470 7 7 -0.000002401 -0.000017657 0.000012670 8 7 -0.000023304 0.000013970 0.000003999 9 7 -0.000048548 -0.000049827 -0.000013244 10 6 0.000036637 0.000001579 0.000026352 11 6 0.000003841 -0.000019643 0.000008290 12 6 0.000008243 -0.000030985 -0.000017915 13 6 -0.000018952 0.000031053 -0.000006965 14 6 0.000010134 -0.000013589 0.000006890 15 6 0.000016491 0.000014076 0.000013652 16 6 0.000036136 -0.000040282 -0.000020549 17 6 -0.000009741 -0.000024628 -0.000013164 18 6 0.000012186 0.000011195 0.000013529 19 6 0.000095946 0.000088224 0.000020839 20 6 0.000010083 -0.000002337 0.000005416 21 6 0.000010729 -0.000001386 -0.000032237 22 6 0.000021438 -0.000016566 -0.000023193 23 6 -0.000046353 -0.000041848 0.000003233 24 6 -0.000014066 -0.000005993 0.000020246 25 6 -0.000027880 0.000018215 0.000010810 26 6 -0.000005424 -0.000021384 0.000001444 27 6 0.000004140 0.000000154 -0.000004163 28 6 -0.000009655 -0.000000895 0.000014582 29 6 0.000011958 0.000000131 -0.000006401 30 6 0.000004752 -0.000001697 0.000001003 31 6 -0.000009841 -0.000005405 0.000018931 32 1 0.000007041 0.000003725 -0.000001514 33 1 -0.000000660 0.000002467 -0.000003589 34 1 -0.000000572 0.000018282 -0.000018598 35 1 0.000003295 0.000011339 -0.000007019 36 1 0.000001798 -0.000001784 0.000000238 37 1 -0.000003535 0.000003798 -0.000002002 38 1 0.000006931 -0.000005676 -0.000001843 39 1 -0.000004435 -0.000002596 0.000005994 40 1 -0.000006338 0.000004015 -0.000004688 41 1 -0.000000143 0.000002167 0.000000243 42 1 -0.000000402 0.000000586 0.000002619 43 1 -0.000001420 0.000001872 0.000001302 44 1 -0.000010915 0.000014271 -0.000013176 45 1 0.000012244 -0.000002714 0.000008115 46 1 -0.000006702 0.000002427 -0.000002648 47 1 -0.000011349 -0.000007038 0.000002104 48 1 0.000000079 0.000002437 0.000002501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095946 RMS 0.000019493 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 0.000113351 RMS 0.000012053 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= 6.14D-08 DEPred=-1.73D-07 R=-3.54D-01 Trust test=-3.54D-01 RLast= 5.70D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00295 0.00324 0.00732 0.00903 Eigenvalues --- 0.01086 0.01108 0.01304 0.01616 0.01644 Eigenvalues --- 0.01796 0.01848 0.01970 0.02095 0.02104 Eigenvalues --- 0.02155 0.02162 0.02186 0.02192 0.02196 Eigenvalues --- 0.02208 0.02215 0.02220 0.02221 0.02242 Eigenvalues --- 0.02250 0.02252 0.02261 0.02274 0.02278 Eigenvalues --- 0.02378 0.02455 0.02500 0.02536 0.02895 Eigenvalues --- 0.03447 0.04412 0.04723 0.05076 0.05355 Eigenvalues --- 0.05542 0.05615 0.05718 0.05894 0.06293 Eigenvalues --- 0.06888 0.08135 0.08324 0.09489 0.12664 Eigenvalues --- 0.15147 0.15660 0.15948 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16026 0.16144 0.16410 0.17379 Eigenvalues --- 0.18619 0.19093 0.20474 0.22013 0.22345 Eigenvalues --- 0.22500 0.22829 0.23265 0.23498 0.23693 Eigenvalues --- 0.24059 0.24465 0.24778 0.24950 0.24976 Eigenvalues --- 0.25003 0.25029 0.25299 0.25709 0.25893 Eigenvalues --- 0.26547 0.28091 0.28924 0.29509 0.30622 Eigenvalues --- 0.31071 0.32777 0.33997 0.34502 0.34587 Eigenvalues --- 0.34603 0.34686 0.34820 0.35007 0.35253 Eigenvalues --- 0.35384 0.35503 0.35541 0.35561 0.35566 Eigenvalues --- 0.35608 0.35793 0.35896 0.36048 0.36435 Eigenvalues --- 0.38007 0.39404 0.40158 0.41984 0.42593 Eigenvalues --- 0.43185 0.43465 0.44695 0.45858 0.46498 Eigenvalues --- 0.46802 0.46945 0.47046 0.47324 0.47571 Eigenvalues --- 0.47835 0.48219 0.49346 0.50320 0.52385 Eigenvalues --- 0.52755 0.53627 0.53975 0.56242 0.60069 Eigenvalues --- 0.64034 0.66490 1.27941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.57898373D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.40724 0.52367 0.06558 0.00743 -0.00393 Iteration 1 RMS(Cart)= 0.00053449 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27673 0.00000 0.00002 0.00000 0.00002 3.27675 R2 3.24729 0.00000 0.00002 -0.00002 0.00000 3.24729 R3 2.56102 0.00000 0.00002 -0.00002 0.00000 2.56102 R4 2.53955 0.00000 -0.00003 0.00002 -0.00001 2.53954 R5 2.65230 -0.00003 -0.00005 0.00003 -0.00003 2.65228 R6 1.83992 -0.00002 -0.00003 0.00000 -0.00003 1.83989 R7 2.55519 0.00004 0.00002 0.00002 0.00004 2.55523 R8 2.54132 -0.00001 0.00001 -0.00002 -0.00001 2.54131 R9 2.73407 0.00000 -0.00006 0.00005 -0.00001 2.73406 R10 2.49434 0.00000 0.00000 -0.00001 0.00000 2.49433 R11 2.56900 -0.00001 -0.00003 0.00003 -0.00001 2.56900 R12 2.49577 0.00002 -0.00002 0.00003 0.00001 2.49579 R13 2.46154 -0.00001 -0.00004 0.00002 -0.00002 2.46152 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19148 -0.00002 -0.00002 0.00001 -0.00001 2.19148 R16 2.04225 0.00000 0.00000 0.00000 0.00001 2.04226 R17 2.04186 0.00001 0.00001 0.00000 0.00001 2.04187 R18 2.93594 -0.00001 -0.00002 -0.00001 -0.00003 2.93591 R19 2.06074 0.00002 0.00004 -0.00001 0.00003 2.06078 R20 2.06053 0.00001 0.00002 0.00000 0.00001 2.06055 R21 2.95560 -0.00003 -0.00012 0.00006 -0.00006 2.95554 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90171 -0.00001 0.00001 -0.00004 -0.00003 2.90168 R24 2.84668 -0.00001 0.00001 -0.00003 -0.00001 2.84667 R25 2.06406 0.00000 0.00003 -0.00002 0.00002 2.06408 R26 2.06350 -0.00001 0.00000 -0.00001 -0.00001 2.06349 R27 2.06438 0.00001 0.00002 0.00001 0.00002 2.06440 R28 2.06412 0.00000 0.00001 -0.00001 -0.00001 2.06412 R29 2.58129 0.00000 -0.00001 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 -0.00001 -0.00003 0.00002 -0.00001 2.78688 R32 2.71303 0.00002 0.00004 -0.00001 0.00003 2.71306 R33 2.64576 -0.00003 -0.00003 -0.00001 -0.00004 2.64573 R34 2.64496 -0.00004 -0.00003 -0.00002 -0.00005 2.64491 R35 2.61837 0.00001 -0.00001 0.00003 0.00002 2.61840 R36 2.04937 0.00000 0.00002 -0.00001 0.00001 2.04938 R37 2.64474 -0.00003 -0.00002 -0.00002 -0.00004 2.64470 R38 2.04827 0.00000 0.00001 -0.00001 0.00000 2.04827 R39 2.64364 -0.00002 -0.00002 -0.00001 -0.00003 2.64362 R40 2.61945 0.00001 -0.00001 0.00003 0.00002 2.61948 R41 2.04845 -0.00001 0.00001 -0.00002 -0.00001 2.04844 R42 2.04765 0.00000 0.00001 -0.00001 0.00000 2.04765 R43 2.63363 0.00000 -0.00001 0.00001 0.00000 2.63363 R44 2.63583 0.00000 0.00002 -0.00003 -0.00001 2.63582 R45 2.61808 -0.00001 0.00000 -0.00002 -0.00002 2.61806 R46 2.04399 0.00000 -0.00001 0.00001 0.00000 2.04399 R47 2.61739 -0.00001 -0.00002 0.00001 -0.00001 2.61738 R48 2.62746 0.00000 0.00002 -0.00001 0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00001 0.00000 2.04689 R50 2.61579 0.00000 -0.00001 0.00002 0.00001 2.61580 R51 2.04737 0.00000 0.00001 -0.00001 0.00000 2.04737 A1 1.56299 0.00000 0.00001 -0.00002 0.00000 1.56298 A2 1.86269 -0.00001 -0.00010 0.00009 -0.00001 1.86268 A3 1.91288 -0.00003 -0.00004 -0.00003 -0.00007 1.91281 A4 2.11102 0.00001 0.00001 -0.00001 0.00000 2.11102 A5 2.25733 0.00002 0.00002 0.00004 0.00006 2.25739 A6 1.78768 0.00003 0.00004 0.00006 0.00009 1.78778 A7 1.78547 0.00002 0.00004 0.00002 0.00006 1.78553 A8 1.95813 0.00001 0.00003 0.00000 0.00002 1.95815 A9 2.00971 -0.00003 -0.00004 -0.00005 -0.00009 2.00962 A10 2.12245 0.00002 0.00003 0.00004 0.00007 2.12252 A11 2.15100 0.00001 0.00001 0.00001 0.00002 2.15102 A12 1.92901 0.00000 0.00000 0.00001 0.00001 1.92902 A13 2.14427 0.00000 0.00005 -0.00006 -0.00001 2.14426 A14 2.20989 0.00000 -0.00005 0.00004 0.00000 2.20988 A15 1.95457 0.00003 0.00003 0.00002 0.00005 1.95462 A16 1.90234 -0.00001 0.00006 -0.00005 0.00001 1.90236 A17 1.85889 -0.00002 -0.00008 -0.00001 -0.00009 1.85880 A18 1.93051 -0.00001 -0.00003 0.00001 -0.00002 1.93049 A19 1.91785 0.00000 -0.00002 0.00002 0.00000 1.91784 A20 1.89757 0.00001 0.00004 0.00001 0.00005 1.89762 A21 1.91444 0.00001 0.00003 -0.00001 0.00002 1.91446 A22 1.92948 -0.00001 -0.00005 -0.00001 -0.00006 1.92942 A23 1.86887 -0.00001 -0.00006 0.00003 -0.00003 1.86884 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91552 A25 1.90765 0.00001 0.00008 -0.00003 0.00005 1.90770 A26 1.92727 0.00001 0.00001 0.00001 0.00002 1.92729 A27 1.94349 0.00000 -0.00001 0.00002 0.00001 1.94350 A28 1.92678 0.00000 0.00008 -0.00007 0.00002 1.92680 A29 1.88498 -0.00001 -0.00004 -0.00003 -0.00007 1.88491 A30 1.91507 -0.00001 -0.00012 0.00009 -0.00003 1.91504 A31 1.90268 0.00000 0.00004 -0.00001 0.00003 1.90271 A32 1.88966 0.00001 0.00005 0.00000 0.00005 1.88970 A33 1.92196 0.00000 -0.00012 0.00013 0.00001 1.92198 A34 1.92619 0.00000 0.00007 -0.00006 0.00001 1.92620 A35 1.92854 0.00000 0.00006 -0.00008 -0.00002 1.92852 A36 1.89909 0.00000 0.00000 -0.00001 0.00000 1.89909 A37 1.89611 0.00000 -0.00003 0.00003 -0.00001 1.89610 A38 1.89121 0.00000 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2.06253 A76 2.10151 0.00000 -0.00001 0.00000 0.00000 2.10151 A77 2.11914 0.00000 0.00002 -0.00001 0.00001 2.11915 A78 2.08140 0.00000 0.00001 0.00000 0.00001 2.08141 A79 2.11877 0.00000 0.00002 -0.00002 0.00000 2.11877 A80 2.08301 0.00000 -0.00003 0.00002 -0.00001 2.08300 A81 2.08408 0.00001 0.00003 0.00000 0.00002 2.08410 A82 2.05141 0.00000 0.00000 0.00001 0.00000 2.05141 A83 2.14765 -0.00001 -0.00002 0.00000 -0.00003 2.14762 A84 3.14118 -0.00002 -0.00024 0.00000 -0.00024 3.14093 A85 3.14084 0.00011 0.00162 0.00019 0.00181 3.14265 D1 0.00035 -0.00002 -0.00028 -0.00014 -0.00042 -0.00007 D2 3.12817 -0.00001 -0.00014 -0.00009 -0.00023 3.12794 D3 0.00783 0.00002 0.00028 0.00014 0.00042 0.00825 D4 -3.11242 0.00001 0.00009 0.00007 0.00016 -3.11226 D5 1.24875 -0.00001 -0.00046 0.00002 -0.00045 1.24830 D6 -0.86595 0.00000 -0.00045 0.00003 -0.00042 -0.86637 D7 -2.96620 0.00000 -0.00039 0.00000 -0.00039 -2.96659 D8 0.00540 0.00001 0.00013 -0.00005 0.00008 0.00548 D9 3.08581 0.00000 -0.00006 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-3.13609 D28 0.01488 0.00000 0.00004 0.00001 0.00005 0.01493 D29 -3.13686 0.00000 -0.00007 -0.00004 -0.00011 -3.13697 D30 0.94441 0.00000 -0.00071 0.00012 -0.00059 0.94382 D31 3.06749 -0.00001 -0.00075 0.00010 -0.00065 3.06684 D32 -1.09967 0.00000 -0.00070 0.00010 -0.00059 -1.10027 D33 3.07015 0.00000 -0.00063 0.00008 -0.00055 3.06960 D34 -1.08995 -0.00001 -0.00068 0.00006 -0.00061 -1.09057 D35 1.02607 0.00000 -0.00062 0.00006 -0.00056 1.02551 D36 -1.11783 0.00000 -0.00061 0.00011 -0.00050 -1.11833 D37 1.00526 -0.00001 -0.00066 0.00009 -0.00056 1.00469 D38 3.12128 0.00000 -0.00060 0.00009 -0.00051 3.12077 D39 -1.03832 0.00001 -0.00005 0.00011 0.00007 -1.03826 D40 1.09344 0.00000 -0.00015 0.00019 0.00004 1.09349 D41 -3.12683 0.00000 -0.00007 0.00014 0.00007 -3.12676 D42 3.13081 0.00001 -0.00005 0.00013 0.00008 3.13089 D43 -1.02061 0.00000 -0.00015 0.00021 0.00006 -1.02055 D44 1.04230 0.00000 -0.00007 0.00016 0.00008 1.04239 D45 1.02663 0.00000 -0.00015 0.00016 0.00001 1.02663 D46 -3.12479 -0.00001 -0.00025 0.00023 -0.00001 -3.12480 D47 -1.06188 -0.00001 -0.00017 0.00018 0.00001 -1.06187 D48 -0.03075 -0.00001 0.00007 -0.00003 0.00005 -0.03070 D49 -3.13943 0.00000 0.00009 0.00010 0.00019 -3.13924 D50 2.04189 0.00000 0.00012 -0.00003 0.00008 2.04197 D51 -1.06679 0.00001 0.00014 0.00009 0.00023 -1.06656 D52 -2.13241 0.00001 0.00017 -0.00004 0.00013 -2.13228 D53 1.04210 0.00001 0.00019 0.00009 0.00027 1.04237 D54 1.00513 0.00000 -0.00027 0.00030 0.00003 1.00517 D55 3.10213 0.00000 -0.00030 0.00034 0.00005 3.10217 D56 -1.08965 0.00000 -0.00019 0.00023 0.00004 -1.08961 D57 -1.13339 0.00000 -0.00029 0.00031 0.00003 -1.13336 D58 0.96360 0.00000 -0.00031 0.00035 0.00004 0.96364 D59 3.05501 0.00000 -0.00021 0.00025 0.00004 3.05505 D60 3.08310 0.00000 -0.00030 0.00027 -0.00003 3.08308 D61 -1.10309 0.00000 -0.00033 0.00031 -0.00002 -1.10311 D62 0.98832 0.00000 -0.00022 0.00020 -0.00002 0.98830 D63 2.36884 -0.00001 0.00069 -0.00080 -0.00011 2.36873 D64 -0.78785 0.00000 0.00083 -0.00074 0.00009 -0.78777 D65 -1.76594 -0.00001 0.00065 -0.00076 -0.00011 -1.76605 D66 1.36055 0.00000 0.00079 -0.00070 0.00009 1.36064 D67 0.30879 0.00000 0.00066 -0.00073 -0.00007 0.30873 D68 -2.84790 0.00000 0.00080 -0.00067 0.00013 -2.84776 D69 -0.01432 -0.00002 -0.00024 -0.00012 -0.00036 -0.01468 D70 3.13829 -0.00001 -0.00012 -0.00007 -0.00019 3.13810 D71 3.10380 0.00000 -0.00003 -0.00004 -0.00007 3.10374 D72 -0.02678 0.00000 0.00009 0.00002 0.00011 -0.02667 D73 2.83162 0.00001 -0.00026 0.00035 0.00009 2.83171 D74 -0.30815 0.00000 -0.00029 0.00034 0.00006 -0.30809 D75 -0.32149 0.00000 -0.00039 0.00030 -0.00009 -0.32158 D76 2.82193 0.00000 -0.00041 0.00029 -0.00013 2.82180 D77 3.13161 0.00000 -0.00006 0.00004 -0.00002 3.13159 D78 -0.02912 0.00000 -0.00010 0.00006 -0.00005 -0.02916 D79 -0.01179 0.00000 -0.00004 0.00005 0.00001 -0.01178 D80 3.11067 0.00000 -0.00008 0.00007 -0.00002 3.11065 D81 -3.13525 0.00000 0.00006 -0.00002 0.00003 -3.13522 D82 0.00036 0.00000 0.00007 -0.00003 0.00004 0.00040 D83 0.00812 0.00000 0.00004 -0.00003 0.00000 0.00812 D84 -3.13945 0.00000 0.00005 -0.00004 0.00001 -3.13944 D85 0.00729 0.00000 0.00002 -0.00002 0.00000 0.00729 D86 3.13909 0.00000 -0.00002 -0.00002 -0.00003 3.13905 D87 -3.11543 0.00000 0.00007 -0.00004 0.00003 -3.11540 D88 0.01637 0.00000 0.00003 -0.00004 -0.00001 0.01637 D89 3.13880 -0.00001 -0.00004 -0.00004 -0.00008 3.13872 D90 0.00099 0.00000 -0.00001 -0.00002 -0.00003 0.00096 D91 0.00697 0.00000 0.00000 -0.00005 -0.00004 0.00693 D92 -3.13084 0.00000 0.00003 -0.00003 0.00001 -3.13084 D93 3.14077 0.00001 0.00004 0.00005 0.00009 3.14086 D94 0.00204 0.00000 0.00001 0.00004 0.00005 0.00209 D95 -0.00460 0.00000 0.00001 0.00003 0.00004 -0.00456 D96 3.13985 0.00000 -0.00002 0.00002 0.00000 3.13985 D97 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 D98 -3.13561 0.00000 -0.00003 0.00000 -0.00003 -3.13564 D99 3.13871 0.00000 0.00001 0.00001 0.00002 3.13872 D100 0.00312 0.00000 -0.00001 0.00002 0.00001 0.00313 D101 -3.10898 0.00000 0.00001 0.00008 0.00009 -3.10889 D102 0.02621 0.00000 -0.00008 0.00013 0.00005 0.02626 D103 0.00146 0.00000 -0.00001 -0.00004 -0.00005 0.00142 D104 3.13666 0.00000 -0.00010 0.00001 -0.00009 3.13657 D105 -0.02325 0.00000 0.00005 -0.00009 -0.00004 -0.02329 D106 3.10771 0.00000 -0.00004 -0.00005 -0.00009 3.10762 D107 -3.13290 0.00001 0.00007 0.00003 0.00010 -3.13280 D108 -0.00194 0.00000 -0.00002 0.00008 0.00005 -0.00189 D109 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D110 -0.00004 0.00000 0.00005 -0.00004 0.00001 -0.00002 D111 0.00455 0.00000 0.00009 -0.00005 0.00004 0.00459 D112 -3.13518 0.00000 0.00014 -0.00008 0.00006 -3.13513 D113 -3.14073 0.00000 -0.00001 0.00004 0.00003 -3.14070 D114 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D115 -0.00100 0.00000 -0.00006 0.00007 0.00001 -0.00099 D116 3.13973 0.00000 -0.00003 0.00002 -0.00001 3.13971 D117 0.00055 0.00000 0.00003 -0.00003 -0.00001 0.00055 D118 3.14122 0.00000 0.00002 -0.00005 -0.00003 3.14119 D119 -3.14017 0.00000 0.00000 0.00002 0.00002 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13208 -0.00001 -0.00008 0.00001 -0.00007 3.13201 D122 0.00094 0.00000 0.00001 -0.00004 -0.00003 0.00091 D123 -0.00861 0.00000 -0.00008 0.00003 -0.00005 -0.00865 D124 -3.13975 0.00000 0.00002 -0.00002 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000113 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003199 0.000006 NO RMS Displacement 0.000534 0.000004 NO Predicted change in Energy=-1.623835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992220 7.925578 6.673492 2 9 0 -2.014735 10.809350 2.836457 3 9 0 2.403615 9.481236 -0.007282 4 8 0 1.073400 8.394652 4.462107 5 7 0 1.118766 11.163861 5.087697 6 7 0 2.143458 10.900742 5.929803 7 7 0 2.713539 12.533729 4.472571 8 7 0 -0.509775 7.358354 6.485123 9 7 0 3.787396 4.284921 11.983606 10 6 0 3.070923 11.746689 5.521838 11 6 0 1.479300 12.132644 4.227483 12 6 0 -0.105498 10.394807 5.142257 13 6 0 -0.065206 9.168565 4.189138 14 6 0 -1.364245 8.316373 4.369076 15 6 0 -1.369682 7.100500 3.431314 16 6 0 -1.497279 7.857227 5.797609 17 6 0 -2.208478 7.235922 8.038406 18 6 0 -0.889765 7.008466 7.764352 19 6 0 2.997221 4.747869 11.272159 20 6 0 0.110860 6.432024 8.681613 21 6 0 -0.107436 6.403033 10.064244 22 6 0 0.833273 5.848709 10.917276 23 6 0 2.017892 5.320112 10.392015 24 6 0 2.251836 5.352112 9.013143 25 6 0 1.301835 5.905239 8.168745 26 6 0 0.057923 9.654003 2.747400 27 6 0 1.183339 9.331004 1.991500 28 6 0 1.306214 9.807535 0.696432 29 6 0 0.343097 10.607165 0.103658 30 6 0 -0.785310 10.935851 0.846528 31 6 0 -0.906350 10.458295 2.140112 32 1 0 4.037527 11.802355 6.001974 33 1 0 0.819862 12.509366 3.458896 34 1 0 0.916407 7.957372 5.317727 35 1 0 -2.220369 8.952101 4.132559 36 1 0 -2.756790 7.021996 8.943624 37 1 0 -1.010453 6.831657 10.484894 38 1 0 0.659029 5.831619 11.986939 39 1 0 3.171021 4.943389 8.609325 40 1 0 1.477102 5.926782 7.099660 41 1 0 1.959096 8.713448 2.423655 42 1 0 0.474381 10.962711 -0.911034 43 1 0 -1.570706 11.558152 0.434585 44 1 0 -0.944866 11.045652 4.895104 45 1 0 -0.214713 10.059195 6.173952 46 1 0 -0.487760 6.482585 3.612294 47 1 0 -2.263891 6.495604 3.598352 48 1 0 -1.362148 7.422458 2.387586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898413 0.000000 3 F 8.727419 5.419646 0.000000 4 O 4.651830 4.243829 4.788066 0.000000 5 N 5.468220 3.874608 5.517325 2.839356 0.000000 6 N 5.981626 5.183407 6.109964 3.095100 1.352172 7 N 7.657335 5.292157 5.429811 4.452204 2.190483 8 N 2.553382 5.242808 7.426021 2.770009 4.368847 9 N 9.349593 12.645285 13.141459 8.990474 10.099256 10 C 7.258711 5.826988 6.012383 4.043425 2.083046 11 C 6.608846 3.986771 5.081098 3.767279 1.344802 12 C 4.095722 3.022208 5.800690 2.419303 1.446804 13 C 4.035399 2.884888 4.878809 1.403524 2.488052 14 C 2.848396 2.997830 5.891195 2.440675 3.845770 15 C 3.718212 3.811235 5.632905 2.950595 5.044490 16 C 1.733981 4.213218 7.179912 2.946317 4.275687 17 C 1.718390 6.314047 9.541799 4.990320 5.933459 18 C 2.539957 6.324272 8.795410 4.084158 5.335353 19 C 8.192617 11.533530 12.246751 7.960962 9.107201 20 C 3.986522 7.605589 9.489537 4.752118 6.026806 21 C 4.705030 8.677229 10.826650 6.061753 6.995361 22 C 6.079266 9.900441 11.619260 6.943248 7.894070 23 C 6.761441 10.172525 11.207547 6.746011 7.943149 24 C 6.292599 9.280976 9.921732 5.599793 7.104181 25 C 4.975586 7.967637 8.991612 4.470853 6.097498 26 C 5.263556 2.374588 3.622208 2.357410 2.980277 27 C 6.428963 3.623139 2.346652 2.644379 3.598606 28 C 7.598917 4.075788 1.343865 4.028741 4.599779 29 C 7.840789 3.615030 2.350693 4.942129 5.074664 30 C 6.919949 2.342500 3.607512 4.794258 4.654568 31 C 5.596164 1.355232 4.064703 3.683707 3.645158 32 H 8.055909 6.901915 6.645932 4.771758 3.124538 33 H 6.773234 3.363395 4.867467 4.242828 2.133710 34 H 4.137206 4.783521 5.734952 0.973625 3.221092 35 H 2.847077 2.274101 6.228924 3.356824 4.117523 36 H 2.454666 7.224416 10.620563 6.052977 6.858802 37 H 4.432928 8.679240 11.347330 6.561964 7.240947 38 H 6.778569 10.754447 12.657986 7.960147 8.731764 39 H 7.115226 9.727670 9.768668 5.788838 7.436927 40 H 4.914432 7.362560 8.000075 3.634562 5.621690 41 H 6.572472 4.511601 2.587769 2.245301 3.715885 42 H 8.875051 4.501434 2.594895 5.985349 6.036594 43 H 7.358007 2.554772 4.506002 5.763676 5.388894 44 H 4.133907 2.332055 6.139472 3.359865 2.075968 45 H 3.537853 3.865447 6.737754 2.712997 2.044114 46 H 4.210164 4.653436 5.518450 2.610632 5.164502 47 H 3.468685 4.387592 6.610613 3.935729 5.954254 48 H 4.612945 3.478274 4.914766 3.343754 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261673 0.000000 8 N 4.460553 6.420640 0.000000 9 N 9.117026 11.207661 7.625287 0.000000 10 C 1.319944 1.359454 5.745154 9.896756 0.000000 11 C 2.203766 1.320713 5.643332 11.272600 2.087482 12 C 2.435980 3.601448 3.344664 9.964407 3.472940 13 C 3.302809 4.373337 2.957373 9.972275 4.272951 14 C 4.628046 5.867292 2.474990 10.038580 5.724215 15 C 5.746863 6.875819 3.183029 10.376157 6.758427 16 C 4.747149 6.430893 1.302580 8.885704 6.006033 17 C 6.067656 8.062765 2.305053 7.760382 7.385946 18 C 5.264582 7.372120 1.379580 6.862627 6.570135 19 C 8.193139 10.340913 6.483006 1.159679 9.058427 20 C 5.627908 7.856257 2.463300 5.387961 6.855057 21 C 6.510722 8.764139 3.726207 4.831157 7.700005 22 C 7.219038 9.474129 4.871015 3.508467 8.300843 23 C 7.146364 9.357350 5.080092 2.595367 8.131936 24 C 6.348702 8.509147 4.247633 3.510057 7.331489 25 C 5.538613 7.719552 2.868459 4.832868 6.652693 26 C 4.003936 4.280343 4.422992 11.315632 4.599458 27 C 4.346968 4.330666 5.191399 11.492879 4.675660 28 C 5.411493 4.865380 6.542572 12.808429 5.491727 29 C 6.105035 5.330858 7.211467 13.891262 6.172214 30 C 5.866737 5.286146 6.683423 13.754237 6.114451 31 C 4.884552 4.780312 5.352198 12.531408 5.377242 32 H 2.098955 2.151029 6.376561 9.610115 1.080718 33 H 3.231867 2.148056 6.120368 12.211406 3.147170 34 H 3.247109 4.988688 1.937945 8.134090 4.363774 35 H 5.105906 6.106317 3.316733 10.932281 6.143092 36 H 6.938315 8.960693 3.347602 7.717476 8.245822 37 H 6.874116 9.084590 4.065251 5.634835 8.089938 38 H 8.036693 10.276430 5.828122 3.489838 9.088609 39 H 6.612547 8.656517 4.888001 3.492746 7.471779 40 H 5.152948 7.216794 2.524824 5.646777 6.237075 41 H 4.136583 4.400203 4.942381 10.693326 4.476098 42 H 7.041783 6.038636 8.286319 14.894318 6.981296 43 H 6.665180 5.967565 7.441296 14.662505 6.889151 44 H 3.260268 3.972006 4.039014 10.878818 4.124416 45 H 2.515706 4.194362 2.734672 9.116535 3.750772 46 H 5.640413 6.899618 3.003431 9.653266 6.634860 47 H 6.653242 7.873882 3.486360 10.574388 7.728773 48 H 6.077420 6.861739 4.185745 11.333382 6.940794 11 12 13 14 15 11 C 0.000000 12 C 2.523583 0.000000 13 C 3.342563 1.553618 0.000000 14 C 4.761272 2.549929 1.564005 0.000000 15 C 5.837213 3.921473 2.559853 1.535505 0.000000 16 C 5.441002 2.967466 2.521433 1.506393 2.487623 17 C 7.218083 4.773758 4.810986 3.917153 4.684785 18 C 6.661765 4.354052 4.257709 3.669285 4.360505 19 C 10.318258 8.893283 8.893268 8.911182 9.278122 20 C 7.362674 5.317660 5.263268 4.932006 5.495862 21 C 8.331503 6.337209 6.493599 6.138027 6.787892 22 C 9.201007 7.409396 7.556227 7.334670 7.903140 23 C 9.203376 7.604030 7.591151 7.529424 7.943349 24 C 8.335164 6.780085 6.573053 6.590162 6.879612 25 C 7.371948 5.594322 5.324977 5.230587 5.568564 26 C 3.217859 2.512138 1.526243 2.538039 3.004359 27 C 3.596720 3.566517 2.532757 3.629397 3.683223 28 C 4.231360 4.701402 3.806319 4.779458 4.687007 29 C 4.541363 5.062985 4.350566 5.133861 5.128705 30 C 4.241654 4.382711 3.849011 4.427772 4.661816 31 C 3.584953 3.107776 2.563090 3.125024 3.627212 32 H 3.130884 4.459255 5.201503 6.633065 7.612728 33 H 1.080511 2.856808 3.532357 4.814554 5.835297 34 H 4.351824 2.648805 1.924648 2.496036 3.085286 35 H 4.879796 2.752012 2.166746 1.092263 2.154957 36 H 8.142799 5.731981 5.870054 4.953897 5.684698 37 H 8.570562 6.485273 6.781681 6.303395 7.067837 38 H 10.029203 8.261771 8.512663 8.264350 8.883943 39 H 8.587656 7.243901 6.918333 7.065789 7.216849 40 H 6.838284 5.128284 4.621582 4.608632 4.789421 41 H 3.895497 3.805300 2.724309 3.871295 3.833763 42 H 5.364975 6.107463 5.433402 6.185726 6.096985 43 H 4.900882 5.065805 4.698225 5.102154 5.375078 44 H 2.739316 1.090515 2.189896 2.810969 4.229347 45 H 3.310228 1.090394 2.180610 2.759788 4.196414 46 H 6.014228 4.218103 2.779530 2.168807 1.091952 47 H 6.795844 4.716576 3.511120 2.172229 1.092433 48 H 5.800422 4.242905 2.824277 2.173796 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431665 0.000000 18 C 2.226555 1.365959 0.000000 19 C 7.735589 6.614142 5.702953 0.000000 20 C 3.596498 2.537577 1.474756 4.228284 0.000000 21 C 4.717045 3.035144 2.503615 3.719883 1.400058 22 C 5.972990 4.411860 3.775557 2.453663 2.420811 23 C 6.316799 5.203077 4.267273 1.435689 2.792596 24 C 5.538151 4.938952 3.764657 2.454356 2.420722 25 C 4.155428 3.756329 2.486716 3.720889 1.399628 26 C 3.866630 6.243271 5.750373 10.265532 6.752691 27 C 4.883052 7.242849 6.558793 10.508374 7.369661 28 C 6.138834 8.536441 7.912813 11.845072 8.751346 29 C 6.585607 8.990886 8.553176 12.888411 9.542906 30 C 5.873502 8.212063 7.955598 12.700096 9.081637 31 C 4.526813 6.846101 6.598005 11.456052 7.748343 32 H 6.799991 8.000746 7.096869 8.866953 7.172142 33 H 5.699221 7.612618 7.191639 11.226255 8.044473 34 H 2.462965 4.205649 3.185695 7.077143 3.780386 35 H 2.119906 4.266269 4.328758 9.791461 5.699063 36 H 3.490185 1.079737 2.208313 6.610777 2.939410 37 H 4.822804 2.753907 2.728952 4.585129 2.160758 38 H 6.860070 5.077950 4.649083 2.674429 3.403844 39 H 6.179743 5.875429 4.633412 2.675653 3.403798 40 H 3.777420 4.022262 2.685873 4.594599 2.150456 41 H 4.905426 7.146830 6.288563 9.751900 6.912519 42 H 7.650971 10.058785 9.631161 13.907522 10.614996 43 H 6.516461 8.769636 8.653832 13.590398 9.854863 44 H 3.359424 5.098147 4.953231 9.791270 6.061170 45 H 2.575902 3.927105 3.505997 8.032336 4.421621 46 H 2.772069 4.808206 4.204491 8.592314 5.104791 47 H 2.697859 4.501690 4.416651 9.466846 5.610974 48 H 3.440282 5.716890 5.413331 10.251496 6.539533 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399513 0.000000 24 C 2.788443 2.425830 1.398943 0.000000 25 C 2.413869 2.788758 2.407912 1.386167 0.000000 26 C 8.008268 9.045900 9.003567 7.910692 6.707573 27 C 8.683796 9.587409 9.346249 8.141052 7.064578 28 C 10.067022 10.970945 10.707370 9.482229 8.429911 29 C 10.820859 11.824446 11.687949 10.518450 9.384717 30 C 10.294281 11.398192 11.424131 10.348719 9.125683 31 C 8.937297 10.065445 10.151158 9.126105 7.870884 32 H 7.926880 8.359027 8.085224 7.339036 6.852363 33 H 9.043108 9.999598 10.059264 9.172049 8.125852 34 H 5.098396 5.984005 5.823813 4.714535 3.533851 35 H 6.793167 8.061524 8.386596 7.535293 6.162799 36 H 2.942444 4.261508 5.271796 5.280120 4.280189 37 H 1.084484 2.133651 3.385893 3.872678 3.401394 38 H 2.147263 1.083896 2.156834 3.407407 3.872625 39 H 3.872420 3.407537 2.156295 1.083986 2.147818 40 H 3.395045 3.872312 3.391179 2.142865 1.083570 41 H 8.245434 9.034147 8.661001 7.403082 6.428382 42 H 11.898987 12.891499 12.727146 11.538087 10.426173 43 H 11.020287 12.176357 12.285828 11.256927 10.001207 44 H 6.998229 8.150863 8.472059 7.719686 6.495248 45 H 5.339794 6.428498 6.725733 6.025072 4.851234 46 H 6.463639 7.450482 7.320809 6.160561 4.929221 47 H 6.816643 7.973553 8.115990 7.142781 5.826785 48 H 7.845037 8.947188 8.939542 7.825932 6.543742 26 27 28 29 30 26 C 0.000000 27 C 1.393655 0.000000 28 C 2.405883 1.385418 0.000000 29 C 2.824751 2.428692 1.385058 0.000000 30 C 2.442845 2.786050 2.381197 1.390393 0.000000 31 C 1.394814 2.379006 2.720871 2.393830 1.384221 32 H 5.571796 5.507981 6.291912 7.061687 7.112609 33 H 3.039717 3.519567 3.894566 3.886296 3.446302 34 H 3.197207 3.608588 4.993138 5.876786 5.635495 35 H 2.757162 4.038926 4.997552 5.053972 4.097884 36 H 7.296798 8.317942 9.606425 10.030341 9.206951 37 H 8.305172 9.121250 10.489843 11.129090 10.478225 38 H 10.017037 10.603273 11.987590 12.810856 12.338883 39 H 8.139006 8.185209 9.473716 10.602919 10.574647 40 H 5.903255 6.145594 7.489378 8.493292 8.325319 41 H 2.145673 1.081634 2.146294 3.402940 3.867579 42 H 3.907722 3.404378 2.147167 1.083165 2.162537 43 H 3.409887 3.868970 3.377853 2.162528 1.083421 44 H 2.748619 3.987504 4.922311 4.980871 4.053206 45 H 3.461180 4.469643 5.690323 6.120449 5.429139 46 H 3.332221 3.678727 4.772409 5.478413 5.250673 47 H 4.011287 4.743929 5.668833 5.992846 5.429045 48 H 2.669430 3.206078 3.958377 4.273938 3.879630 31 32 33 34 35 31 C 0.000000 32 H 6.415792 0.000000 33 H 2.987623 4.161788 0.000000 34 H 4.435572 4.999347 4.917847 0.000000 35 H 2.822253 7.126003 4.727680 3.497638 0.000000 36 H 7.843473 8.812938 8.543179 5.245420 5.211469 37 H 9.099381 8.383706 9.216892 5.628467 6.805318 38 H 10.991658 9.104051 10.832621 7.004531 8.928585 39 H 9.428142 7.388811 9.449808 5.000199 8.073308 40 H 7.128294 6.502541 7.550996 2.759159 5.623837 41 H 3.366848 5.163873 4.096166 3.167729 4.521641 42 H 3.386789 7.822447 4.648418 6.930001 6.061522 43 H 2.135387 7.906183 3.970652 6.557166 4.570402 44 H 2.817171 5.159651 2.705442 3.630485 2.567360 45 H 4.112117 4.598883 3.800685 2.535786 3.068485 46 H 4.260142 7.381648 6.168913 2.656159 3.061228 47 H 4.435347 8.581775 6.759757 3.899655 2.514289 48 H 3.079821 7.836056 5.637863 3.750157 2.474122 36 37 38 39 40 36 H 0.000000 37 H 2.336971 0.000000 38 H 4.727217 2.458329 0.000000 39 H 6.290573 4.956616 4.302015 0.000000 40 H 4.746107 4.297271 4.956187 2.472956 0.000000 41 H 8.222566 8.794484 10.072314 7.344700 5.464692 42 H 11.094322 12.212188 13.882359 11.581940 9.515107 43 H 9.715311 11.120358 13.085174 11.535399 9.242548 44 H 5.988606 7.000559 8.947220 8.244609 6.076910 45 H 4.832993 5.443752 7.240624 6.600432 4.560264 46 H 5.819153 6.901282 8.477827 6.381702 4.041203 47 H 5.393697 7.007746 8.908014 7.553640 5.155361 48 H 6.714688 8.126447 9.937983 8.087363 5.701056 41 42 43 44 45 41 H 0.000000 42 H 4.287623 0.000000 43 H 4.950579 2.519448 0.000000 44 H 4.469925 5.977656 4.533272 0.000000 45 H 4.538855 7.175529 6.084893 1.772477 0.000000 46 H 3.518055 6.438768 6.085391 4.761946 4.407809 47 H 4.912470 6.912868 6.009935 4.911652 4.850982 48 H 3.563512 5.175627 4.578392 4.425981 4.754530 46 47 48 46 H 0.000000 47 H 1.776233 0.000000 48 H 1.774212 1.771484 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321834 0.0729794 0.0655213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5222821495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4798291840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000581 0.000017 0.000012 Rot= 1.000000 0.000000 -0.000008 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.77D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2734 2590. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2783 373. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356221 A.U. after 7 cycles NFock= 7 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 -0.000001204 -0.000003636 0.000000854 2 9 0.000002089 0.000003452 -0.000001443 3 9 0.000001786 0.000000064 -0.000003497 4 8 -0.000004812 -0.000007291 0.000002936 5 7 -0.000008657 0.000017138 0.000003103 6 7 0.000012228 -0.000007586 0.000003434 7 7 -0.000000271 0.000001706 -0.000002105 8 7 -0.000011773 -0.000000168 -0.000006058 9 7 -0.000006188 0.000003469 -0.000007691 10 6 -0.000007933 -0.000005759 0.000001427 11 6 0.000007745 -0.000011535 0.000002336 12 6 0.000003153 -0.000015928 -0.000004340 13 6 -0.000008943 0.000019010 -0.000004615 14 6 0.000005503 -0.000003353 0.000006227 15 6 0.000006099 0.000008661 0.000007721 16 6 0.000020093 -0.000005291 -0.000001286 17 6 -0.000002146 0.000006863 0.000001929 18 6 0.000001931 -0.000003026 0.000001910 19 6 0.000010663 -0.000014241 0.000009415 20 6 0.000002312 -0.000001757 0.000001424 21 6 0.000003191 -0.000003329 -0.000010706 22 6 0.000006887 -0.000003316 -0.000008562 23 6 -0.000005957 0.000003449 -0.000001832 24 6 -0.000005325 0.000000959 0.000003976 25 6 -0.000007073 0.000002599 0.000003364 26 6 0.000001773 -0.000005329 0.000004466 27 6 0.000003926 -0.000001188 -0.000003524 28 6 -0.000009991 -0.000000502 0.000009873 29 6 0.000005209 0.000002530 -0.000003747 30 6 0.000002978 -0.000000185 0.000000082 31 6 -0.000006725 -0.000000693 0.000008729 32 1 0.000001791 0.000000181 -0.000001455 33 1 0.000001470 0.000002765 -0.000001325 34 1 -0.000001584 0.000006485 -0.000009904 35 1 -0.000001604 0.000004301 -0.000002876 36 1 0.000000913 0.000001964 0.000001989 37 1 -0.000001220 0.000000658 0.000000790 38 1 0.000001872 -0.000001898 -0.000000330 39 1 -0.000001327 -0.000001932 -0.000000028 40 1 -0.000002036 0.000000185 -0.000002534 41 1 -0.000001076 0.000001030 -0.000000687 42 1 -0.000001329 0.000000937 0.000001540 43 1 -0.000000777 0.000001896 0.000000757 44 1 -0.000001739 0.000005966 -0.000002872 45 1 0.000006223 0.000000081 0.000003403 46 1 -0.000004176 0.000001886 -0.000000749 47 1 -0.000005199 -0.000001754 0.000000939 48 1 -0.000000771 0.000001461 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020093 RMS 0.000005600 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 0.000011314 RMS 0.000002947 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.64D-07 DEPred=-1.62D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.92D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00288 0.00318 0.00752 0.00901 Eigenvalues --- 0.01067 0.01103 0.01309 0.01596 0.01628 Eigenvalues --- 0.01796 0.01863 0.02001 0.02100 0.02105 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02199 Eigenvalues --- 0.02207 0.02217 0.02220 0.02227 0.02242 Eigenvalues --- 0.02251 0.02261 0.02272 0.02278 0.02310 Eigenvalues --- 0.02381 0.02458 0.02501 0.02538 0.02900 Eigenvalues --- 0.03713 0.04397 0.04764 0.05096 0.05425 Eigenvalues --- 0.05549 0.05613 0.05724 0.05901 0.06549 Eigenvalues --- 0.06893 0.08112 0.08319 0.09474 0.12695 Eigenvalues --- 0.15466 0.15701 0.15948 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16025 0.16079 0.16434 0.17505 Eigenvalues --- 0.18602 0.19179 0.20444 0.22021 0.22320 Eigenvalues --- 0.22476 0.22928 0.23263 0.23479 0.23763 Eigenvalues --- 0.24010 0.24490 0.24753 0.24972 0.24988 Eigenvalues --- 0.25000 0.25049 0.25313 0.25746 0.25902 Eigenvalues --- 0.26583 0.27911 0.28852 0.29492 0.30339 Eigenvalues --- 0.31011 0.32823 0.34386 0.34493 0.34582 Eigenvalues --- 0.34608 0.34660 0.34826 0.35005 0.35254 Eigenvalues --- 0.35405 0.35504 0.35527 0.35560 0.35567 Eigenvalues --- 0.35608 0.35798 0.35901 0.36051 0.36449 Eigenvalues --- 0.38589 0.39575 0.40180 0.41991 0.42595 Eigenvalues --- 0.43160 0.43528 0.45030 0.45860 0.46647 Eigenvalues --- 0.46770 0.46829 0.47039 0.47180 0.47555 Eigenvalues --- 0.47815 0.48221 0.48789 0.50330 0.52308 Eigenvalues --- 0.52938 0.53519 0.54018 0.56145 0.59817 Eigenvalues --- 0.64366 0.66659 1.28302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.99311142D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88155 0.02981 0.05156 0.02693 0.01016 Iteration 1 RMS(Cart)= 0.00024675 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 3.27675 0.00000 0.00000 0.00001 0.00001 3.27676 R2 3.24729 0.00000 0.00001 -0.00001 -0.00001 3.24728 R3 2.56102 0.00000 0.00000 -0.00001 -0.00001 2.56101 R4 2.53954 0.00000 -0.00001 0.00001 0.00001 2.53954 R5 2.65228 -0.00001 -0.00001 0.00000 -0.00001 2.65226 R6 1.83989 -0.00001 0.00000 -0.00002 -0.00002 1.83986 R7 2.55523 0.00001 0.00000 0.00002 0.00002 2.55525 R8 2.54131 0.00000 0.00000 -0.00001 -0.00001 2.54130 R9 2.73406 0.00000 -0.00001 0.00002 0.00000 2.73407 R10 2.49433 0.00000 0.00000 -0.00001 -0.00001 2.49432 R11 2.56900 0.00000 -0.00001 0.00001 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 0.00000 2.49578 R13 2.46152 -0.00001 -0.00001 -0.00001 -0.00002 2.46150 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19148 -0.00001 0.00000 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00001 2.04187 R18 2.93591 -0.00001 0.00000 -0.00002 -0.00002 2.93589 R19 2.06078 0.00001 0.00001 0.00001 0.00002 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00001 2.06055 R21 2.95554 -0.00001 -0.00002 0.00000 -0.00002 2.95552 R22 2.88418 -0.00001 0.00000 -0.00004 -0.00004 2.88414 R23 2.90168 -0.00001 0.00000 -0.00004 -0.00003 2.90165 R24 2.84667 0.00000 0.00000 -0.00002 -0.00001 2.84666 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06349 0.00000 0.00000 -0.00001 -0.00001 2.06348 R27 2.06440 0.00000 0.00000 0.00001 0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71306 0.00001 0.00001 0.00001 0.00002 2.71308 R33 2.64573 -0.00001 0.00000 -0.00001 -0.00002 2.64571 R34 2.64491 -0.00001 0.00000 -0.00002 -0.00002 2.64489 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64470 -0.00001 0.00000 -0.00002 -0.00002 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64362 0.00000 0.00000 -0.00001 -0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61948 R41 2.04844 0.00000 0.00000 -0.00001 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00001 0.00000 2.63363 R44 2.63582 0.00000 0.00000 -0.00001 0.00000 2.63581 R45 2.61806 -0.00001 0.00000 -0.00002 -0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61580 0.00000 0.00000 0.00001 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00001 1.56299 A2 1.86268 -0.00001 -0.00002 -0.00001 -0.00003 1.86265 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11102 0.00000 0.00000 -0.00003 -0.00002 2.11100 A5 2.25739 0.00000 0.00000 0.00002 0.00002 2.25741 A6 1.78778 -0.00001 0.00000 -0.00001 -0.00001 1.78777 A7 1.78553 0.00000 0.00001 -0.00001 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00962 0.00000 0.00000 0.00001 0.00001 2.00963 A10 2.12252 0.00000 0.00000 0.00001 0.00001 2.12253 A11 2.15102 0.00000 0.00000 -0.00002 -0.00002 2.15100 A12 1.92902 0.00000 0.00000 0.00001 0.00000 1.92903 A13 2.14426 0.00000 0.00001 -0.00001 0.00000 2.14427 A14 2.20988 0.00000 -0.00001 0.00000 -0.00001 2.20987 A15 1.95462 0.00000 0.00000 0.00001 0.00001 1.95463 A16 1.90236 0.00000 0.00001 -0.00001 0.00000 1.90235 A17 1.85880 -0.00001 -0.00001 -0.00005 -0.00005 1.85875 A18 1.93049 0.00000 -0.00001 0.00001 0.00000 1.93049 A19 1.91784 0.00000 0.00000 0.00001 0.00001 1.91785 A20 1.89762 0.00000 0.00001 0.00002 0.00003 1.89765 A21 1.91446 0.00000 0.00001 0.00000 0.00001 1.91447 A22 1.92942 0.00000 0.00000 -0.00007 -0.00007 1.92935 A23 1.86884 0.00000 -0.00001 -0.00003 -0.00003 1.86881 A24 1.91552 0.00000 0.00000 0.00001 0.00001 1.91554 A25 1.90770 0.00000 0.00001 0.00004 0.00005 1.90775 A26 1.92729 0.00000 0.00000 0.00004 0.00004 1.92733 A27 1.94350 0.00000 0.00000 -0.00001 -0.00001 1.94349 A28 1.92680 0.00000 0.00002 -0.00003 -0.00001 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91504 0.00000 -0.00002 0.00002 -0.00001 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90272 A32 1.88970 0.00000 0.00001 0.00003 0.00004 1.88974 A33 1.92198 0.00000 -0.00003 0.00004 0.00002 1.92199 A34 1.92620 0.00000 0.00001 -0.00002 0.00000 1.92620 A35 1.92852 0.00000 0.00001 -0.00002 -0.00001 1.92851 A36 1.89909 0.00000 0.00000 -0.00001 -0.00001 1.89908 A37 1.89610 0.00000 -0.00001 0.00001 0.00000 1.89610 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 -0.00001 1.98459 A40 2.14497 -0.00001 0.00000 -0.00003 -0.00003 2.14494 A41 2.15353 0.00001 0.00001 0.00003 0.00004 2.15357 A42 1.92600 0.00000 0.00000 0.00000 -0.00001 1.92600 A43 2.11043 0.00000 0.00001 0.00000 0.00001 2.11044 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24652 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08172 0.00000 0.00000 -0.00001 -0.00001 2.08171 A47 2.20848 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11360 0.00000 0.00000 0.00002 0.00001 2.11361 A49 2.09042 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07917 0.00000 0.00000 -0.00001 -0.00001 2.07916 A51 2.10645 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A53 2.07675 0.00000 0.00000 -0.00001 0.00000 2.07674 A54 2.08830 0.00000 0.00000 0.00001 0.00001 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09498 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09191 0.00000 0.00000 0.00000 0.00001 2.09192 A58 2.09358 0.00000 0.00000 0.00001 0.00001 2.09359 A59 2.09768 -0.00001 -0.00001 -0.00001 -0.00002 2.09766 A60 2.08856 0.00000 0.00001 0.00000 0.00001 2.08857 A61 2.09482 0.00000 -0.00001 0.00000 -0.00001 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00001 0.00000 2.10615 A64 2.08482 0.00000 0.00000 -0.00002 -0.00001 2.08481 A65 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A66 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09876 A67 2.13994 0.00000 0.00000 0.00001 0.00001 2.13995 A68 2.04402 0.00000 0.00000 0.00001 0.00001 2.04403 A69 2.09315 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00001 0.00000 2.08839 A71 2.10163 0.00000 0.00001 -0.00001 0.00000 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07590 0.00000 0.00000 0.00000 -0.00001 2.07589 A74 2.13764 0.00000 0.00000 0.00000 0.00001 2.13765 A75 2.06253 0.00000 0.00000 0.00000 -0.00001 2.06252 A76 2.10151 0.00000 0.00000 0.00001 0.00001 2.10151 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08141 0.00000 0.00000 0.00001 0.00001 2.08142 A79 2.11877 0.00000 0.00000 -0.00001 -0.00001 2.11877 A80 2.08300 0.00000 -0.00001 0.00000 0.00000 2.08300 A81 2.08410 0.00001 0.00000 0.00002 0.00002 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14762 0.00000 0.00000 -0.00001 -0.00001 2.14761 A84 3.14093 0.00000 -0.00004 0.00003 -0.00001 3.14093 A85 3.14265 0.00000 -0.00003 -0.00003 -0.00006 3.14259 D1 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D2 3.12794 0.00000 -0.00001 0.00018 0.00017 3.12811 D3 0.00825 0.00000 0.00001 -0.00013 -0.00012 0.00813 D4 -3.11226 0.00000 0.00000 -0.00007 -0.00007 -3.11233 D5 1.24830 0.00000 -0.00008 0.00001 -0.00007 1.24823 D6 -0.86637 0.00000 -0.00008 0.00003 -0.00005 -0.86641 D7 -2.96659 0.00000 -0.00007 0.00004 -0.00003 -2.96662 D8 0.00548 0.00000 0.00001 0.00011 0.00012 0.00560 D9 3.08570 0.00000 -0.00001 -0.00002 -0.00003 3.08567 D10 -0.00675 0.00000 -0.00001 -0.00011 -0.00012 -0.00687 D11 3.14113 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D66 1.36064 0.00000 0.00013 -0.00028 -0.00015 1.36049 D67 0.30873 0.00000 0.00013 -0.00032 -0.00018 0.30854 D68 -2.84776 0.00000 0.00013 -0.00025 -0.00013 -2.84789 D69 -0.01468 0.00000 -0.00001 0.00011 0.00010 -0.01457 D70 3.13810 0.00000 0.00000 0.00006 0.00006 3.13817 D71 3.10374 0.00000 0.00000 0.00004 0.00004 3.10378 D72 -0.02667 0.00000 0.00001 0.00000 0.00001 -0.02666 D73 2.83171 0.00000 -0.00006 0.00020 0.00014 2.83185 D74 -0.30809 0.00000 -0.00007 0.00021 0.00014 -0.30795 D75 -0.32158 0.00000 -0.00007 0.00025 0.00018 -0.32140 D76 2.82180 0.00000 -0.00007 0.00026 0.00018 2.82199 D77 3.13159 0.00000 -0.00001 0.00002 0.00001 3.13160 D78 -0.02916 0.00000 -0.00002 0.00002 0.00001 -0.02916 D79 -0.01178 0.00000 -0.00001 0.00001 0.00001 -0.01178 D80 3.11065 0.00000 -0.00002 0.00002 0.00000 3.11066 D81 -3.13522 0.00000 0.00001 -0.00002 -0.00001 -3.13523 D82 0.00040 0.00000 0.00001 -0.00001 0.00000 0.00039 D83 0.00812 0.00000 0.00001 -0.00001 0.00000 0.00812 D84 -3.13944 0.00000 0.00001 -0.00001 0.00000 -3.13944 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00728 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11540 0.00000 0.00001 -0.00001 0.00000 -3.11540 D88 0.01637 0.00000 0.00001 -0.00001 0.00000 0.01637 D89 3.13872 0.00000 0.00001 -0.00001 0.00000 3.13872 D90 0.00096 0.00000 0.00001 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00001 -0.00001 0.00000 0.00693 D92 -3.13084 0.00000 0.00001 -0.00001 0.00000 -3.13083 D93 3.14086 0.00000 -0.00001 0.00001 0.00000 3.14087 D94 0.00209 0.00000 -0.00001 0.00001 0.00000 0.00209 D95 -0.00456 0.00000 -0.00001 0.00001 0.00000 -0.00456 D96 3.13985 0.00000 -0.00001 0.00001 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 -0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 -0.00001 0.00312 D101 -3.10889 0.00000 -0.00001 0.00004 0.00004 -3.10886 D102 0.02626 0.00000 -0.00002 0.00004 0.00002 0.02628 D103 0.00142 0.00000 0.00000 0.00001 0.00001 0.00142 D104 3.13657 0.00000 -0.00002 0.00000 -0.00001 3.13656 D105 -0.02329 0.00000 0.00001 0.00000 0.00001 -0.02328 D106 3.10762 0.00000 0.00000 -0.00004 -0.00004 3.10758 D107 -3.13280 0.00000 0.00000 0.00004 0.00004 -3.13276 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13970 0.00000 0.00000 -0.00002 -0.00002 3.13968 D110 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D111 0.00459 0.00000 0.00002 -0.00001 0.00000 0.00460 D112 -3.13513 0.00000 0.00002 0.00000 0.00003 -3.13510 D113 -3.14070 0.00000 0.00000 0.00001 0.00000 -3.14070 D114 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D115 -0.00099 0.00000 -0.00001 -0.00001 -0.00002 -0.00101 D116 3.13971 0.00000 0.00000 -0.00001 -0.00001 3.13970 D117 0.00055 0.00000 0.00001 0.00001 0.00002 0.00056 D118 3.14119 0.00000 0.00001 0.00000 0.00000 3.14120 D119 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14014 D120 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00050 D121 3.13201 0.00000 0.00000 -0.00004 -0.00005 3.13196 D122 0.00091 0.00000 0.00000 -0.00001 0.00000 0.00091 D123 -0.00865 0.00000 -0.00001 -0.00003 -0.00004 -0.00869 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001444 0.000006 NO RMS Displacement 0.000247 0.000004 NO Predicted change in Energy=-8.759217D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992186 7.925659 6.673463 2 9 0 -2.014881 10.809368 2.836323 3 9 0 2.403595 9.481365 -0.007280 4 8 0 1.073262 8.394664 4.461948 5 7 0 1.118687 11.163690 5.087901 6 7 0 2.143208 10.900368 5.930166 7 7 0 2.713786 12.533309 4.473074 8 7 0 -0.509794 7.358255 6.485011 9 7 0 3.787568 4.285169 11.983533 10 6 0 3.070849 11.746219 5.522416 11 6 0 1.479554 12.132374 4.227722 12 6 0 -0.105665 10.394756 5.142201 13 6 0 -0.065349 9.168575 4.189025 14 6 0 -1.364309 8.316284 4.368976 15 6 0 -1.369616 7.100398 3.431259 16 6 0 -1.497283 7.857156 5.797513 17 6 0 -2.208395 7.236210 8.038446 18 6 0 -0.889732 7.008557 7.764310 19 6 0 2.997355 4.748043 11.272085 20 6 0 0.110906 6.432135 8.681564 21 6 0 -0.107346 6.403172 10.064192 22 6 0 0.833392 5.848871 10.917213 23 6 0 2.017992 5.320263 10.391947 24 6 0 2.251885 5.352236 9.013072 25 6 0 1.301859 5.905341 8.168684 26 6 0 0.057786 9.654014 2.747310 27 6 0 1.183238 9.331050 1.991445 28 6 0 1.306154 9.807613 0.696400 29 6 0 0.343058 10.607253 0.103608 30 6 0 -0.785388 10.935891 0.846440 31 6 0 -0.906482 10.458302 2.140011 32 1 0 4.037367 11.801767 6.002738 33 1 0 0.820325 12.509194 3.459000 34 1 0 0.916279 7.957403 5.317565 35 1 0 -2.220482 8.951939 4.132421 36 1 0 -2.756649 7.022486 8.943748 37 1 0 -1.010354 6.831803 10.484861 38 1 0 0.659182 5.831807 11.986881 39 1 0 3.171058 4.943504 8.609240 40 1 0 1.477087 5.926868 7.099591 41 1 0 1.958997 8.713509 2.423616 42 1 0 0.474379 10.962834 -0.911065 43 1 0 -1.570773 11.558195 0.434479 44 1 0 -0.944930 11.045711 4.894953 45 1 0 -0.215033 10.059103 6.173870 46 1 0 -0.487688 6.482522 3.612313 47 1 0 -2.263817 6.495463 3.598245 48 1 0 -1.362019 7.422336 2.387524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898422 0.000000 3 F 8.727371 5.419650 0.000000 4 O 4.651734 4.243828 4.787975 0.000000 5 N 5.467918 3.874841 5.517434 2.839258 0.000000 6 N 5.981108 5.183614 6.110208 3.094996 1.352181 7 N 7.657040 5.292563 5.429932 4.451947 2.190482 8 N 2.553377 5.242937 7.425987 2.770017 4.368661 9 N 9.349604 12.645356 13.141364 8.990531 10.098847 10 C 7.258235 5.827300 6.012681 4.043250 2.083045 11 C 6.608673 3.987156 5.081038 3.767017 1.344798 12 C 4.095511 3.022264 5.800675 2.419294 1.446805 13 C 4.035300 2.884905 4.878781 1.403517 2.488052 14 C 2.848374 2.997955 5.891191 2.440602 3.845756 15 C 3.718289 3.811400 5.632910 2.950440 5.044448 16 C 1.733989 4.213325 7.179870 2.946244 4.275513 17 C 1.718386 6.314031 9.541745 4.990253 5.932983 18 C 2.539949 6.324332 8.795363 4.084144 5.334982 19 C 8.192629 11.533613 12.246672 7.961026 9.106813 20 C 3.986511 7.605654 9.489480 4.752137 6.026412 21 C 4.705031 8.677289 10.826572 6.061767 6.994938 22 C 6.079269 9.900503 11.619170 6.943274 7.893641 23 C 6.761443 10.172600 11.207471 6.746061 7.942751 24 C 6.292580 9.281045 9.921667 5.599843 7.103808 25 C 4.975560 7.967704 8.991561 4.470892 6.097131 26 C 5.263480 2.374598 3.622208 2.357359 2.980436 27 C 6.428887 3.623149 2.346650 2.644296 3.598719 28 C 7.598866 4.075789 1.343868 4.028650 4.599932 29 C 7.840777 3.615032 2.350688 4.942052 5.074879 30 C 6.919946 2.342498 3.607506 4.794196 4.654824 31 C 5.596127 1.355230 4.064710 3.683664 3.645400 32 H 8.055352 6.902227 6.646337 4.771614 3.124542 33 H 6.773242 3.363856 4.867195 4.242552 2.133711 34 H 4.137097 4.783510 5.734854 0.973613 3.220868 35 H 2.847046 2.274243 6.228925 3.356768 4.117625 36 H 2.454668 7.224357 10.620505 6.052902 6.858233 37 H 4.432938 8.679298 11.347258 6.561971 7.240527 38 H 6.778578 10.754507 12.657889 7.960171 8.731325 39 H 7.115200 9.727738 9.768604 5.788893 7.436583 40 H 4.914383 7.362615 8.000030 3.634591 5.621356 41 H 6.572376 4.511614 2.587765 2.245214 3.715902 42 H 8.875053 4.501432 2.594890 5.985268 6.036810 43 H 7.358033 2.554766 4.505993 5.763624 5.389172 44 H 4.133894 2.332082 6.139356 3.359859 2.075973 45 H 3.537478 3.865432 6.737775 2.713068 2.044077 46 H 4.210201 4.653609 5.518518 2.610504 5.164410 47 H 3.468854 4.387740 6.610609 3.935612 5.954221 48 H 4.613030 3.478453 4.914727 3.343539 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261675 0.000000 8 N 4.460139 6.420323 0.000000 9 N 9.116360 11.206775 7.625282 0.000000 10 C 1.319940 1.359457 5.744721 9.895806 0.000000 11 C 2.203768 1.320710 5.643144 11.272008 2.087479 12 C 2.435972 3.601450 3.344667 9.964343 3.472931 13 C 3.302787 4.373295 2.957421 9.972311 4.272928 14 C 4.627902 5.867281 2.474999 10.038586 5.724115 15 C 5.746672 6.875760 3.182952 10.376100 6.758277 16 C 4.746779 6.430680 1.302571 8.885696 6.005690 17 C 6.066906 8.062196 2.305060 7.760407 7.385188 18 C 5.263934 7.371598 1.379582 6.862639 6.569454 19 C 8.192482 10.340083 6.483006 1.159676 9.057514 20 C 5.627215 7.855615 2.463292 5.387978 6.854266 21 C 6.509987 8.763445 3.726216 4.831166 7.699143 22 C 7.218301 9.473358 4.871017 3.508470 8.299925 23 C 7.145679 9.356560 5.080085 2.595374 8.131036 24 C 6.348061 8.508392 4.247596 3.510071 7.330647 25 C 5.537971 7.718875 2.868414 4.832886 6.651910 26 C 4.004118 4.280530 4.423016 11.315635 4.599683 27 C 4.347163 4.330765 5.191379 11.492836 4.675882 28 C 5.411754 4.865606 6.542557 12.808364 5.492064 29 C 6.105345 5.331255 7.211495 13.891221 6.172647 30 C 5.867045 5.286629 6.683481 13.754231 6.114896 31 C 4.884804 4.780709 5.352260 12.531425 5.377597 32 H 2.098958 2.151021 6.376053 9.608931 1.080718 33 H 3.231874 2.148051 6.120305 12.210929 3.147169 34 H 3.246795 4.988298 1.937935 8.134171 4.363400 35 H 5.105884 6.106493 3.316770 10.932308 6.143148 36 H 6.937453 8.960009 3.347609 7.717511 8.244932 37 H 6.873384 9.083940 4.065281 5.634839 8.089101 38 H 8.035946 10.275642 5.828132 3.489828 9.087668 39 H 6.611970 8.655756 4.887949 3.492756 7.470974 40 H 5.152375 7.216168 2.524732 5.646803 6.236377 41 H 4.136688 4.400098 4.942325 10.693264 4.476171 42 H 7.042112 6.039064 8.286346 14.894264 6.981764 43 H 6.665506 5.968128 7.441379 14.662516 6.889638 44 H 3.260275 3.972044 4.039179 10.878853 4.124428 45 H 2.515635 4.194328 2.734643 9.116541 3.750703 46 H 5.640161 6.899447 3.003297 9.653160 6.634620 47 H 6.653038 7.873845 3.486320 10.574390 7.728617 48 H 6.077305 6.861760 4.185666 11.333290 6.940737 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342504 1.553606 0.000000 14 C 4.761307 2.549923 1.563994 0.000000 15 C 5.837200 3.921440 2.559820 1.535487 0.000000 16 C 5.440891 2.967398 2.521406 1.506386 2.487597 17 C 7.217687 4.773481 4.810896 3.917149 4.684887 18 C 6.661417 4.353913 4.257693 3.669287 4.360511 19 C 10.317709 8.893232 8.893312 8.911193 9.278068 20 C 7.362244 5.317552 5.263276 4.932007 5.495837 21 C 8.331050 6.337093 6.493597 6.138032 6.787875 22 C 9.200501 7.409296 7.556235 7.334673 7.903105 23 C 9.202850 7.603962 7.591183 7.529428 7.943296 24 C 8.334647 6.780021 6.573084 6.590149 6.879532 25 C 7.371479 5.594244 5.325001 5.230571 5.568494 26 C 3.217967 2.512155 1.526223 2.538046 3.004367 27 C 3.596687 3.566512 2.532732 3.629380 3.683197 28 C 4.231409 4.701396 3.806287 4.779461 4.687026 29 C 4.541578 5.062996 4.350543 5.133907 5.128796 30 C 4.242005 4.382741 3.848992 4.427838 4.661933 31 C 3.585279 3.107812 2.563077 3.125081 3.627304 32 H 3.130877 4.459251 5.201493 6.632938 7.612544 33 H 1.080514 2.856829 3.532293 4.814683 5.835382 34 H 4.351485 2.648738 1.924613 2.495937 3.085113 35 H 4.880012 2.752059 2.166733 1.092267 2.154949 36 H 8.142314 5.731639 5.869939 4.953894 5.684846 37 H 8.570150 6.485145 6.781673 6.303413 7.067851 38 H 10.028694 8.261667 8.512668 8.264358 8.883919 39 H 8.587127 7.243854 6.918371 7.065766 7.216744 40 H 6.837832 5.128207 4.621598 4.608590 4.789316 41 H 3.895293 3.805277 2.724286 3.871250 3.833684 42 H 5.365197 6.107471 5.433378 6.185777 6.097090 43 H 4.901313 5.065845 4.698213 5.102243 5.375231 44 H 2.739372 1.090523 2.189895 2.811103 4.229451 45 H 3.310222 1.090396 2.180608 2.759690 4.196297 46 H 6.014117 4.218066 2.779541 2.168799 1.091947 47 H 6.795869 4.716557 3.511098 2.172218 1.092440 48 H 5.800459 4.242871 2.824201 2.173776 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.226551 1.365961 0.000000 19 C 7.735586 6.614168 5.702968 0.000000 20 C 3.596485 2.537576 1.474752 4.228304 0.000000 21 C 4.717049 3.035128 2.503613 3.719895 1.400048 22 C 5.972988 4.411856 3.775556 2.453669 2.420808 23 C 6.316788 5.203092 4.267279 1.435698 2.792606 24 C 5.538114 4.938962 3.764646 2.454367 2.420717 25 C 4.155386 3.756335 2.486699 3.720906 1.399617 26 C 3.866611 6.243195 5.750350 10.265545 6.752681 27 C 4.883003 7.242773 6.558746 10.508342 7.369620 28 C 6.138803 8.536382 7.912774 11.845021 8.751304 29 C 6.585624 8.990857 8.553171 12.888387 9.542894 30 C 5.873545 8.212037 7.955613 12.700106 9.081648 31 C 4.526846 6.846050 6.598012 11.456080 7.748356 32 H 6.799590 7.999872 7.096076 8.865814 7.171203 33 H 5.699247 7.612413 7.191453 11.225828 8.044197 34 H 2.462861 4.205580 3.185678 7.077229 3.780417 35 H 2.119928 4.266252 4.328770 9.791494 5.699077 36 H 3.490197 1.079737 2.208314 6.610810 2.939410 37 H 4.822829 2.753869 2.728954 4.585139 2.160750 38 H 6.860077 5.077941 4.649084 2.674422 3.403839 39 H 6.179692 5.875442 4.633397 2.675653 3.403790 40 H 3.777340 4.022264 2.685840 4.594622 2.150438 41 H 4.905344 7.146740 6.288492 9.751847 6.912454 42 H 7.650994 10.058765 9.631160 13.907487 10.614984 43 H 6.516535 8.769631 8.653869 13.590425 9.854894 44 H 3.359553 5.098058 4.953269 9.791325 6.061213 45 H 2.575729 3.926685 3.505788 8.032346 4.421500 46 H 2.772003 4.808278 4.204454 8.592208 5.104719 47 H 2.697881 4.501907 4.416727 9.466849 5.611012 48 H 3.440260 5.716985 5.413326 10.251410 6.539491 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788421 2.425804 1.398938 0.000000 25 C 2.413845 2.788739 2.407917 1.386169 0.000000 26 C 8.008247 9.045883 9.003571 7.910698 6.707575 27 C 8.683739 9.587351 9.346211 8.141020 7.064548 28 C 10.066963 10.970878 10.707318 9.482185 8.429874 29 C 10.820832 11.824411 11.687925 10.518430 9.384707 30 C 10.294282 11.398188 11.424138 10.348725 9.125694 31 C 8.937301 10.065451 10.151180 9.126125 7.870904 32 H 7.925837 8.357900 8.084115 7.338017 6.851435 33 H 9.042823 9.999251 10.058871 9.171648 8.125508 34 H 5.098422 5.984048 5.823885 4.714605 3.533908 35 H 6.793192 8.061549 8.386620 7.535295 6.162796 36 H 2.942406 4.261494 5.271816 5.280147 4.280213 37 H 1.084486 2.133654 3.385892 3.872658 3.401373 38 H 2.147267 1.083896 2.156817 3.407380 3.872606 39 H 3.872396 3.407508 2.156282 1.083984 2.147819 40 H 3.395019 3.872295 3.391188 2.142877 1.083572 41 H 8.245353 9.034065 8.660941 7.403031 6.428331 42 H 11.898958 12.891458 12.727115 11.538060 10.426160 43 H 11.020311 12.176375 12.285854 11.256949 10.001235 44 H 6.998268 8.150902 8.472108 7.719727 6.495289 45 H 5.339666 6.428418 6.725710 6.025060 4.851184 46 H 6.463567 7.450391 7.320705 6.160438 4.929110 47 H 6.816697 7.973587 8.115995 7.142750 5.826766 48 H 7.845007 8.947135 8.939462 7.825823 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405877 1.385411 0.000000 29 C 2.824748 2.428688 1.385056 0.000000 30 C 2.442838 2.786044 2.381191 1.390393 0.000000 31 C 1.394813 2.379012 2.720876 2.393840 1.384225 32 H 5.572048 5.508263 6.292328 7.062189 7.113095 33 H 3.039740 3.519378 3.894422 3.886363 3.446602 34 H 3.197142 3.608497 4.993040 5.876703 5.635426 35 H 2.757163 4.038913 4.997557 5.054022 4.097955 36 H 7.296701 8.317855 9.606355 10.030295 9.206901 37 H 8.305149 9.121195 10.489787 11.129068 10.478230 38 H 10.017017 10.603211 11.987518 12.810816 12.338877 39 H 8.139017 8.185182 9.473673 10.602897 10.574651 40 H 5.903252 6.145564 7.489343 8.493280 8.325323 41 H 2.145677 1.081633 2.146286 3.402935 3.867573 42 H 3.907719 3.404375 2.147168 1.083164 2.162536 43 H 3.409882 3.868966 3.377846 2.162525 1.083422 44 H 2.748570 3.987421 4.922207 4.980778 4.053144 45 H 3.461191 4.469665 5.690337 6.120458 5.429141 46 H 3.332287 3.678766 4.772489 5.478555 5.250827 47 H 4.011281 4.743896 5.668839 5.992921 5.429142 48 H 2.669397 3.205995 3.958358 4.274021 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416167 0.000000 33 H 2.987934 4.161780 0.000000 34 H 4.435517 4.998978 4.917548 0.000000 35 H 2.822309 7.126028 4.728009 3.497562 0.000000 36 H 7.843392 8.811908 8.542903 5.245348 5.211443 37 H 9.099385 8.382687 9.216663 5.628484 6.805357 38 H 10.991661 9.102885 10.832277 7.004572 8.928618 39 H 9.428163 7.387836 9.449370 5.000274 8.073299 40 H 7.128305 6.501735 7.550646 2.759202 5.623804 41 H 3.366854 5.164018 4.095830 3.167633 4.521604 42 H 3.386797 7.823003 4.648481 6.929916 6.061578 43 H 2.135389 7.906711 3.971080 6.557108 4.570500 44 H 2.817133 5.159660 2.705526 3.630476 2.567561 45 H 4.112114 4.598812 3.800715 2.535797 3.068411 46 H 4.260269 7.381370 6.168888 2.655990 3.061227 47 H 4.435414 8.581571 6.759902 3.899531 2.514258 48 H 3.079913 7.835978 5.637979 3.749944 2.474128 36 37 38 39 40 36 H 0.000000 37 H 2.336865 0.000000 38 H 4.727185 2.458334 0.000000 39 H 6.290610 4.956595 4.301984 0.000000 40 H 4.746137 4.297246 4.956169 2.472971 0.000000 41 H 8.222470 8.794404 10.072228 7.344657 5.464645 42 H 11.094289 12.212165 13.882313 11.581910 9.515093 43 H 9.715278 11.120388 13.085191 11.535416 9.242565 44 H 5.988440 7.000598 8.947257 8.244649 6.076936 45 H 4.832503 5.443587 7.240537 6.600454 4.560219 46 H 5.819274 6.901238 8.477743 6.381558 4.041064 47 H 5.393982 7.007837 8.908063 7.553577 5.155297 48 H 6.714831 8.126455 9.937942 8.087222 5.700923 41 42 43 44 45 41 H 0.000000 42 H 4.287617 0.000000 43 H 4.950574 2.519442 0.000000 44 H 4.469840 5.977554 4.533227 0.000000 45 H 4.538881 7.175536 6.084892 1.772505 0.000000 46 H 3.518035 6.438923 6.085570 4.762031 4.407703 47 H 4.912396 6.912958 6.010073 4.911789 4.850864 48 H 3.563366 5.175730 4.578569 4.426061 4.754422 46 47 48 46 H 0.000000 47 H 1.776232 0.000000 48 H 1.774208 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321861 0.0729818 0.0655228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5386082299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4961553172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000000 0.000027 -0.000033 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2356 1319. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356221 A.U. after 5 cycles NFock= 5 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 0.000000093 0.000006914 0.000003173 2 9 0.000002103 -0.000001394 0.000001260 3 9 0.000001039 -0.000000599 -0.000002369 4 8 0.000004310 -0.000002956 0.000004252 5 7 0.000000602 0.000000579 -0.000005811 6 7 0.000001122 0.000003794 0.000009579 7 7 0.000003343 -0.000000763 -0.000001791 8 7 -0.000005595 0.000002788 -0.000002702 9 7 -0.000002541 -0.000001164 -0.000004143 10 6 -0.000001552 -0.000006699 -0.000004997 11 6 -0.000000810 -0.000000685 0.000004667 12 6 0.000002903 -0.000005853 -0.000002444 13 6 -0.000003483 0.000006142 -0.000002642 14 6 0.000002078 0.000001003 0.000001481 15 6 -0.000002528 0.000002338 0.000000197 16 6 0.000000385 -0.000005315 0.000001304 17 6 -0.000001409 -0.000002226 -0.000002696 18 6 0.000001740 0.000001253 0.000003099 19 6 0.000002961 -0.000005099 0.000001803 20 6 -0.000000067 0.000000391 -0.000000292 21 6 0.000000942 -0.000002278 -0.000000534 22 6 -0.000000796 -0.000000235 -0.000002922 23 6 -0.000000383 -0.000001100 -0.000001396 24 6 -0.000002953 -0.000000353 -0.000001865 25 6 0.000001802 -0.000001277 -0.000000350 26 6 -0.000000583 0.000002311 0.000001121 27 6 0.000002801 -0.000001244 -0.000002283 28 6 -0.000005537 0.000001440 0.000004159 29 6 0.000000879 0.000001234 -0.000002249 30 6 0.000001472 0.000000687 0.000000633 31 6 -0.000002046 0.000004361 0.000002878 32 1 0.000001653 -0.000001575 -0.000000797 33 1 0.000001636 0.000001570 0.000000300 34 1 0.000003364 -0.000001829 0.000001030 35 1 -0.000002537 0.000002588 0.000000740 36 1 0.000000239 0.000000297 0.000000200 37 1 0.000000555 -0.000000529 0.000001310 38 1 0.000000208 -0.000001347 0.000000080 39 1 -0.000000192 -0.000002199 -0.000001820 40 1 -0.000000231 -0.000000945 -0.000000785 41 1 -0.000001601 0.000000877 -0.000000820 42 1 -0.000001026 0.000001052 0.000000941 43 1 -0.000000651 0.000001997 0.000001100 44 1 0.000000880 0.000001419 0.000000758 45 1 0.000001853 0.000000431 0.000000934 46 1 -0.000001784 0.000001171 -0.000000332 47 1 -0.000001588 0.000000890 -0.000000065 48 1 -0.000001072 0.000000134 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009579 RMS 0.000002497 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 0.000010285 RMS 0.000001642 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.94D-09 DEPred=-8.76D-09 R= 6.78D-01 Trust test= 6.78D-01 RLast= 1.06D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00293 0.00336 0.00682 0.00891 Eigenvalues --- 0.00982 0.01104 0.01307 0.01544 0.01633 Eigenvalues --- 0.01797 0.01870 0.02029 0.02103 0.02107 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02197 Eigenvalues --- 0.02204 0.02217 0.02221 0.02226 0.02243 Eigenvalues --- 0.02252 0.02264 0.02275 0.02277 0.02382 Eigenvalues --- 0.02432 0.02458 0.02536 0.02658 0.03008 Eigenvalues --- 0.04094 0.04529 0.04787 0.05096 0.05422 Eigenvalues --- 0.05560 0.05619 0.05906 0.06150 0.06515 Eigenvalues --- 0.06903 0.08298 0.08396 0.09435 0.12658 Eigenvalues --- 0.15621 0.15669 0.15900 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16027 0.16174 0.16852 0.17685 Eigenvalues --- 0.18653 0.19207 0.20534 0.22017 0.22261 Eigenvalues --- 0.22474 0.22903 0.23308 0.23419 0.23776 Eigenvalues --- 0.24059 0.24583 0.24658 0.24966 0.24987 Eigenvalues --- 0.25005 0.25136 0.25355 0.25673 0.25926 Eigenvalues --- 0.27207 0.28113 0.28926 0.29706 0.30127 Eigenvalues --- 0.31032 0.32807 0.34211 0.34515 0.34585 Eigenvalues --- 0.34606 0.34649 0.34823 0.35062 0.35296 Eigenvalues --- 0.35399 0.35503 0.35551 0.35564 0.35576 Eigenvalues --- 0.35608 0.35815 0.35892 0.36056 0.36458 Eigenvalues --- 0.38513 0.39405 0.40113 0.42011 0.42587 Eigenvalues --- 0.43098 0.43585 0.45488 0.45844 0.46623 Eigenvalues --- 0.46803 0.46936 0.47047 0.47144 0.47643 Eigenvalues --- 0.47813 0.48226 0.49368 0.50392 0.52238 Eigenvalues --- 0.52995 0.53444 0.54056 0.56069 0.59660 Eigenvalues --- 0.64173 0.66990 1.28119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.70036338D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79679 0.31404 -0.04665 -0.07007 0.00590 Iteration 1 RMS(Cart)= 0.00014746 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 3.27676 0.00000 0.00000 0.00001 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56101 R4 2.53954 0.00000 0.00000 0.00001 0.00001 2.53955 R5 2.65226 0.00001 0.00000 0.00001 0.00001 2.65228 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55525 0.00000 0.00000 0.00001 0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 -0.00001 2.54130 R9 2.73407 0.00000 0.00000 -0.00001 0.00000 2.73406 R10 2.49432 0.00000 0.00000 -0.00001 -0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 -0.00001 0.00000 2.49578 R13 2.46150 -0.00001 0.00000 -0.00002 -0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 -0.00001 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93589 0.00000 0.00000 -0.00002 -0.00002 2.93587 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84666 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06409 R26 2.06348 0.00000 0.00000 -0.00001 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 -0.00001 0.00000 2.78687 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71308 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 0.00000 -0.00001 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86265 0.00001 0.00001 0.00001 0.00002 1.86267 A3 1.91281 0.00000 -0.00001 0.00001 0.00001 1.91281 A4 2.11100 0.00000 0.00001 -0.00002 -0.00001 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78777 0.00000 0.00001 -0.00002 -0.00001 1.78776 A7 1.78553 0.00000 0.00001 -0.00001 -0.00001 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 -0.00001 0.00002 0.00001 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00001 -0.00002 -0.00001 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14427 0.00000 -0.00001 0.00001 0.00001 2.14427 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20987 A15 1.95463 0.00000 0.00000 -0.00001 -0.00001 1.95462 A16 1.90235 0.00000 0.00000 -0.00001 -0.00001 1.90234 A17 1.85875 0.00000 0.00001 -0.00002 -0.00001 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00002 0.00002 1.91787 A20 1.89765 0.00000 0.00000 0.00002 0.00001 1.89767 A21 1.91447 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92935 0.00000 0.00001 -0.00001 0.00000 1.92935 A23 1.86881 0.00000 0.00001 -0.00001 0.00000 1.86881 A24 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A25 1.90775 0.00000 -0.00001 0.00000 -0.00001 1.90774 A26 1.92733 0.00000 -0.00001 0.00000 0.00000 1.92732 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00001 0.00001 1.92680 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91504 0.00000 0.00001 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88974 0.00000 -0.00001 0.00000 0.00000 1.88974 A33 1.92199 0.00000 0.00001 -0.00001 0.00000 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92851 0.00000 -0.00001 0.00001 0.00001 1.92852 A36 1.89908 0.00000 0.00000 -0.00001 0.00000 1.89908 A37 1.89610 0.00000 0.00000 -0.00001 0.00000 1.89610 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00000 0.00000 -0.00001 -0.00001 2.14494 A41 2.15357 0.00000 0.00000 0.00001 0.00001 2.15358 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11044 0.00000 0.00000 0.00001 0.00000 2.11044 A44 2.24652 0.00000 0.00000 0.00000 0.00000 2.24652 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08171 0.00000 0.00000 -0.00001 -0.00001 2.08170 A47 2.20848 0.00000 0.00000 0.00001 0.00001 2.20849 A48 2.11361 0.00000 0.00000 0.00001 0.00001 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07916 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09983 0.00000 0.00000 0.00001 0.00001 2.09983 A53 2.07674 0.00000 0.00000 -0.00001 -0.00001 2.07674 A54 2.08831 0.00000 0.00000 0.00001 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09192 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08480 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A66 2.09876 0.00001 0.00000 0.00001 0.00001 2.09877 A67 2.13995 -0.00001 0.00000 -0.00001 -0.00002 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 -0.00001 -0.00001 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07589 A74 2.13765 0.00000 0.00000 0.00001 0.00001 2.13765 A75 2.06252 0.00000 0.00000 -0.00001 -0.00001 2.06252 A76 2.10151 0.00000 0.00000 0.00001 0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00001 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00001 -0.00001 0.00000 3.14092 A85 3.14259 0.00000 0.00001 0.00000 0.00001 3.14260 D1 0.00005 0.00000 -0.00005 -0.00003 -0.00008 -0.00003 D2 3.12811 0.00000 -0.00005 0.00005 0.00000 3.12811 D3 0.00813 0.00000 0.00005 0.00003 0.00008 0.00821 D4 -3.11233 0.00000 0.00003 0.00000 0.00002 -3.11231 D5 1.24823 0.00000 0.00000 -0.00002 -0.00003 1.24820 D6 -0.86641 0.00000 -0.00001 -0.00003 -0.00003 -0.86645 D7 -2.96662 0.00000 -0.00001 -0.00002 -0.00004 -2.96665 D8 0.00560 0.00000 -0.00003 -0.00005 -0.00008 0.00552 D9 3.08567 0.00000 0.00000 -0.00013 -0.00013 3.08554 D10 -0.00687 0.00000 0.00003 0.00003 0.00006 -0.00681 D11 3.14108 0.00000 0.00002 0.00001 0.00002 3.14110 D12 -3.08024 0.00000 0.00000 0.00013 0.00013 -3.08011 D13 0.06771 0.00000 -0.00001 0.00010 0.00009 0.06780 D14 -1.59118 0.00000 0.00000 -0.00007 -0.00007 -1.59124 D15 2.55017 0.00000 0.00000 -0.00005 -0.00005 2.55012 D16 0.50575 0.00000 0.00000 -0.00006 -0.00005 0.50570 D17 1.47545 0.00000 0.00003 -0.00016 -0.00013 1.47532 D18 -0.66639 0.00000 0.00003 -0.00015 -0.00012 -0.66651 D19 -2.71080 0.00000 0.00003 -0.00015 -0.00012 -2.71093 D20 -0.00273 0.00000 0.00002 0.00005 0.00007 -0.00266 D21 3.13201 0.00000 0.00001 0.00000 0.00001 3.13202 D22 -0.00120 0.00000 0.00000 -0.00003 -0.00003 -0.00123 D23 -3.13581 0.00000 0.00001 0.00002 0.00003 -3.13578 D24 0.00478 0.00000 -0.00002 -0.00001 -0.00002 0.00476 D25 3.13972 0.00000 0.00000 0.00002 0.00002 3.13974 D26 -0.00824 0.00000 0.00004 0.00002 0.00005 -0.00818 D27 -3.13622 0.00000 0.00004 -0.00006 -0.00002 -3.13624 D28 0.01491 0.00000 0.00001 0.00001 0.00001 0.01492 D29 -3.13695 0.00000 -0.00001 0.00000 -0.00001 -3.13696 D30 0.94361 0.00000 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-3.13925 0.00000 0.00001 -0.00003 -0.00002 -3.13927 D50 2.04194 0.00000 0.00000 -0.00001 -0.00001 2.04193 D51 -1.06656 0.00000 0.00001 -0.00003 -0.00002 -1.06658 D52 -2.13224 0.00000 -0.00001 -0.00001 -0.00002 -2.13227 D53 1.04244 0.00000 0.00000 -0.00002 -0.00002 1.04241 D54 1.00524 0.00000 0.00001 0.00004 0.00006 1.00530 D55 3.10225 0.00000 0.00002 0.00004 0.00005 3.10230 D56 -1.08953 0.00000 0.00001 0.00004 0.00005 -1.08948 D57 -1.13326 0.00000 0.00001 0.00003 0.00004 -1.13322 D58 0.96375 0.00000 0.00001 0.00003 0.00004 0.96378 D59 3.05515 0.00000 0.00000 0.00004 0.00004 3.05519 D60 3.08314 0.00000 0.00001 0.00003 0.00004 3.08318 D61 -1.10304 0.00000 0.00001 0.00003 0.00004 -1.10300 D62 0.98836 0.00000 0.00000 0.00004 0.00004 0.98840 D63 2.36854 0.00000 -0.00004 -0.00011 -0.00016 2.36839 D64 -0.78789 0.00000 -0.00004 -0.00003 -0.00007 -0.78796 D65 -1.76626 0.00000 -0.00003 -0.00011 -0.00015 -1.76641 D66 1.36049 0.00000 -0.00003 -0.00003 -0.00006 1.36043 D67 0.30854 0.00000 -0.00003 -0.00012 -0.00015 0.30839 D68 -2.84789 0.00000 -0.00004 -0.00004 -0.00007 -2.84796 D69 -0.01457 0.00000 -0.00005 -0.00003 -0.00007 -0.01464 D70 3.13817 0.00000 -0.00003 -0.00002 -0.00005 3.13812 D71 3.10378 0.00000 -0.00002 0.00001 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00002 0.00002 -0.02664 D73 2.83185 0.00000 0.00001 0.00016 0.00016 2.83201 D74 -0.30795 0.00000 0.00000 0.00016 0.00017 -0.30778 D75 -0.32140 0.00000 -0.00001 0.00015 0.00014 -0.32126 D76 2.82199 0.00000 -0.00002 0.00016 0.00014 2.82213 D77 3.13160 0.00000 0.00000 0.00001 0.00001 3.13160 D78 -0.02916 0.00000 0.00000 0.00001 0.00001 -0.02915 D79 -0.01178 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13944 0.00000 0.00000 0.00001 0.00000 -3.13944 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11540 0.00000 0.00000 0.00000 0.00000 -3.11540 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 -0.00001 0.00000 -3.13565 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 -0.00001 0.00000 0.00312 D101 -3.10886 0.00000 0.00000 -0.00001 0.00000 -3.10886 D102 0.02628 0.00000 0.00001 -0.00001 0.00000 0.02627 D103 0.00142 0.00000 -0.00001 0.00000 0.00000 0.00142 D104 3.13656 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02328 0.00000 -0.00001 0.00000 -0.00001 -0.02329 D106 3.10758 0.00000 0.00000 0.00000 0.00000 3.10758 D107 -3.13276 0.00000 0.00000 -0.00001 -0.00001 -3.13278 D108 -0.00190 0.00000 0.00001 -0.00001 0.00000 -0.00190 D109 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D110 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D111 0.00460 0.00000 0.00000 0.00001 0.00000 0.00460 D112 -3.13510 0.00000 -0.00001 0.00002 0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 -0.00001 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00001 -0.00002 -0.00001 -0.00102 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 -0.00001 0.00001 0.00001 0.00057 D118 3.14120 0.00000 -0.00001 0.00002 0.00001 3.14121 D119 -3.14014 0.00000 0.00000 -0.00001 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13196 0.00000 0.00001 0.00000 0.00001 3.13197 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00000 -0.00869 D124 -3.13974 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000783 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-3.326386D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992114 7.925878 6.673540 2 9 0 -2.014884 10.809271 2.836383 3 9 0 2.403621 9.481464 -0.007264 4 8 0 1.073340 8.394694 4.461991 5 7 0 1.118658 11.163797 5.087801 6 7 0 2.143232 10.900604 5.930050 7 7 0 2.713701 12.533349 4.472685 8 7 0 -0.509785 7.358216 6.485059 9 7 0 3.787449 4.284924 11.983554 10 6 0 3.070847 11.746375 5.522088 11 6 0 1.479444 12.132395 4.227494 12 6 0 -0.105631 10.394774 5.142215 13 6 0 -0.065290 9.168588 4.189062 14 6 0 -1.364242 8.316279 4.369017 15 6 0 -1.369530 7.100389 3.431313 16 6 0 -1.497236 7.857168 5.797555 17 6 0 -2.208388 7.236317 8.038503 18 6 0 -0.889738 7.008577 7.764371 19 6 0 2.997260 4.747849 11.272114 20 6 0 0.110869 6.432097 8.681619 21 6 0 -0.107439 6.403000 10.064233 22 6 0 0.833280 5.848651 10.917243 23 6 0 2.017916 5.320123 10.391985 24 6 0 2.251862 5.352228 9.013123 25 6 0 1.301857 5.905382 8.168744 26 6 0 0.057832 9.654021 2.747350 27 6 0 1.183294 9.331100 1.991476 28 6 0 1.306173 9.807668 0.696432 29 6 0 0.343044 10.607273 0.103646 30 6 0 -0.785409 10.935861 0.846488 31 6 0 -0.906473 10.458268 2.140062 32 1 0 4.037404 11.801996 6.002324 33 1 0 0.820159 12.509120 3.458772 34 1 0 0.916398 7.957453 5.317622 35 1 0 -2.220420 8.951924 4.132440 36 1 0 -2.756654 7.022647 8.943811 37 1 0 -1.010476 6.831563 10.484911 38 1 0 0.659023 5.831485 11.986902 39 1 0 3.171063 4.943557 8.609292 40 1 0 1.477131 5.927014 7.099661 41 1 0 1.959083 8.713594 2.423637 42 1 0 0.474337 10.962856 -0.911029 43 1 0 -1.570828 11.558125 0.434531 44 1 0 -0.944958 11.045668 4.895000 45 1 0 -0.214888 10.059150 6.173905 46 1 0 -0.487626 6.482495 3.612410 47 1 0 -2.263751 6.495469 3.598265 48 1 0 -1.361881 7.422310 2.387572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898236 0.000000 3 F 8.727368 5.419648 0.000000 4 O 4.651737 4.243809 4.788002 0.000000 5 N 5.467827 3.874747 5.517342 2.839301 0.000000 6 N 5.981099 5.183536 6.110112 3.095069 1.352185 7 N 7.656949 5.292395 5.429558 4.451895 2.190480 8 N 2.553374 5.242895 7.426061 2.770086 4.368822 9 N 9.349613 12.645352 13.141489 8.990578 10.099146 10 C 7.258205 5.827164 6.012383 4.043218 2.083037 11 C 6.608537 3.987001 5.080819 3.767004 1.344796 12 C 4.095386 3.022237 5.800656 2.419297 1.446804 13 C 4.035252 2.884874 4.878787 1.403525 2.488037 14 C 2.848369 2.997885 5.891204 2.440614 3.845751 15 C 3.718366 3.811329 5.632939 2.950447 5.044434 16 C 1.733993 4.213243 7.179899 2.946273 4.275565 17 C 1.718384 6.313913 9.541786 4.990292 5.933042 18 C 2.539948 6.324262 8.795436 4.084202 5.335123 19 C 8.192640 11.533603 12.246792 7.961075 9.107100 20 C 3.986511 7.605608 9.489575 4.752199 6.026621 21 C 4.705030 8.677292 10.826699 6.061864 6.995240 22 C 6.079270 9.900510 11.619301 6.943359 7.893961 23 C 6.761449 10.172578 11.207583 6.746112 7.943019 24 C 6.292583 9.280978 9.921744 5.599849 7.103988 25 C 4.975563 7.967621 8.991627 4.470896 6.097271 26 C 5.263422 2.374591 3.622209 2.357362 2.980350 27 C 6.428873 3.623148 2.346650 2.644313 3.598637 28 C 7.598830 4.075784 1.343871 4.028665 4.599823 29 C 7.840706 3.615035 2.350686 4.942066 5.074751 30 C 6.919832 2.342502 3.607503 4.794199 4.654692 31 C 5.596009 1.355227 4.064712 3.683660 3.645283 32 H 8.055367 6.902092 6.645996 4.771583 3.124536 33 H 6.773054 3.363677 4.866977 4.242530 2.133713 34 H 4.137146 4.783496 5.734880 0.973609 3.220927 35 H 2.847011 2.274148 6.228910 3.356779 4.117589 36 H 2.454669 7.224225 10.620545 6.052940 6.858278 37 H 4.432940 8.679342 11.347412 6.562105 7.240874 38 H 6.778576 10.754540 12.658041 7.960275 8.731690 39 H 7.115204 9.727648 9.768655 5.788859 7.436710 40 H 4.914386 7.362482 8.000055 3.634527 5.621386 41 H 6.572406 4.511612 2.587764 2.245245 3.715855 42 H 8.874976 4.501434 2.594889 5.985283 6.036679 43 H 7.357888 2.554772 4.505990 5.763624 5.389040 44 H 4.133660 2.332066 6.139374 3.359865 2.075967 45 H 3.537438 3.865453 6.737742 2.713042 2.044068 46 H 4.210265 4.653571 5.518620 2.610537 5.164447 47 H 3.468991 4.387628 6.610625 3.935639 5.954216 48 H 4.613107 3.478411 4.914708 3.343508 5.238610 6 7 8 9 10 6 N 0.000000 7 N 2.261682 0.000000 8 N 4.460387 6.420476 0.000000 9 N 9.116775 11.207257 7.625273 0.000000 10 C 1.319937 1.359458 5.744927 9.896329 0.000000 11 C 2.203774 1.320709 5.643263 11.272362 2.087474 12 C 2.435967 3.601445 3.344736 9.964450 3.472916 13 C 3.302801 4.373197 2.957470 9.972356 4.272857 14 C 4.627951 5.867200 2.474998 10.038571 5.724084 15 C 5.746722 6.875630 3.182923 10.376034 6.758215 16 C 4.746901 6.430703 1.302565 8.885685 6.005764 17 C 6.067056 8.062293 2.305059 7.760426 7.385344 18 C 5.264173 7.371775 1.379583 6.862643 6.569688 19 C 8.192888 10.340535 6.482999 1.159674 9.058013 20 C 5.627538 7.855898 2.463287 5.387983 6.854609 21 C 6.510409 8.763870 3.726232 4.831168 7.699626 22 C 7.218746 9.473832 4.871022 3.508472 8.300455 23 C 7.146071 9.356968 5.080075 2.595376 8.131499 24 C 6.348355 8.508664 4.247562 3.510075 7.330974 25 C 5.538223 7.719074 2.868374 4.832890 6.652167 26 C 4.004053 4.280298 4.423051 11.315684 4.599497 27 C 4.347090 4.330467 5.191443 11.492917 4.675642 28 C 5.411648 4.865240 6.542609 12.808456 5.491777 29 C 6.105220 5.330881 7.211527 13.891301 6.172356 30 C 5.866923 5.286307 6.683487 13.754280 6.114644 31 C 4.884708 4.780455 5.352260 12.531457 5.377396 32 H 2.098956 2.151014 6.376295 9.609576 1.080718 33 H 3.231882 2.148048 6.120374 12.211229 3.147165 34 H 3.246895 4.988290 1.938039 8.134190 4.363415 35 H 5.105900 6.106384 3.316775 10.932308 6.143093 36 H 6.937592 8.960111 3.347609 7.717542 8.245094 37 H 6.873843 9.084421 4.065325 5.634837 8.089635 38 H 8.036436 10.276193 5.828146 3.489829 9.088270 39 H 6.612200 8.655960 4.887902 3.492760 7.471226 40 H 5.152502 7.216215 2.524660 5.646808 6.236476 41 H 4.136648 4.399838 4.942419 10.693364 4.475955 42 H 7.041978 6.038674 8.286377 14.894353 6.981458 43 H 6.665381 5.967825 7.441367 14.662555 6.889399 44 H 3.260259 3.972069 4.039179 10.878921 4.124430 45 H 2.515600 4.194335 2.734744 9.116601 3.750687 46 H 5.640262 6.899377 3.003247 9.653063 6.634609 47 H 6.653114 7.873730 3.486303 10.574337 7.728586 48 H 6.077293 6.861543 4.185639 11.333210 6.940591 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342430 1.553596 0.000000 14 C 4.761230 2.549916 1.563998 0.000000 15 C 5.837092 3.921428 2.559818 1.535482 0.000000 16 C 5.440890 2.967403 2.521416 1.506383 2.487593 17 C 7.217719 4.773460 4.810898 3.917145 4.684907 18 C 6.661533 4.353947 4.257722 3.669287 4.360506 19 C 10.318041 8.893333 8.893356 8.911181 9.278009 20 C 7.362447 5.317618 5.263315 4.932001 5.495808 21 C 8.331367 6.337233 6.493681 6.138051 6.787845 22 C 9.200853 7.409436 7.556310 7.334681 7.903060 23 C 9.203148 7.604053 7.591224 7.529414 7.943241 24 C 8.334838 6.780042 6.573078 6.590108 6.879472 25 C 7.371613 5.594242 5.324986 5.230529 5.568447 26 C 3.217786 2.512133 1.526216 2.538041 3.004364 27 C 3.596489 3.566495 2.532737 3.629394 3.683221 28 C 4.231167 4.701369 3.806284 4.779460 4.687038 29 C 4.541314 5.062967 4.350537 5.133894 5.128793 30 C 4.241751 4.382709 3.848977 4.427806 4.661906 31 C 3.585063 3.107780 2.563057 3.125045 3.627272 32 H 3.130869 4.459237 5.201428 6.632924 7.612498 33 H 1.080515 2.856839 3.532209 4.814568 5.835226 34 H 4.351498 2.648744 1.924632 2.495982 3.085156 35 H 4.879900 2.752053 2.166734 1.092270 2.154942 36 H 8.142340 5.731605 5.869935 4.953891 5.684874 37 H 8.570518 6.485338 6.781797 6.303466 7.067844 38 H 10.029106 8.261842 8.512766 8.264380 8.883875 39 H 8.587265 7.243833 6.918331 7.065704 7.216673 40 H 6.837843 5.128119 4.621520 4.608514 4.789265 41 H 3.895145 3.805269 2.724304 3.871285 3.833733 42 H 5.364931 6.107442 5.433371 6.185760 6.097084 43 H 4.901073 5.065814 4.698195 5.102198 5.375188 44 H 2.739391 1.090526 2.189885 2.811053 4.229405 45 H 3.310230 1.090397 2.180616 2.759752 4.196341 46 H 6.014072 4.218074 2.779566 2.168795 1.091945 47 H 6.795761 4.716549 3.511101 2.172216 1.092443 48 H 5.800288 4.242848 2.824180 2.173778 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431675 0.000000 18 C 2.226550 1.365962 0.000000 19 C 7.735578 6.614189 5.702974 0.000000 20 C 3.596478 2.537582 1.474751 4.228311 0.000000 21 C 4.717063 3.035126 2.503614 3.719900 1.400045 22 C 5.972993 4.411860 3.775556 2.453673 2.420806 23 C 6.316777 5.203107 4.267281 1.435702 2.792609 24 C 5.538080 4.938978 3.764642 2.454371 2.420715 25 C 4.155350 3.756351 2.486694 3.720911 1.399615 26 C 3.866609 6.243184 5.750370 10.265591 6.752714 27 C 4.883027 7.242801 6.558803 10.508421 7.369690 28 C 6.138812 8.536392 7.912818 11.845109 8.751368 29 C 6.585613 8.990834 8.553190 12.888460 9.542936 30 C 5.873509 8.211977 7.955598 12.700148 9.081656 31 C 4.526806 6.845988 6.597991 11.456107 7.748355 32 H 6.799694 8.000085 7.096365 8.866430 7.171618 33 H 5.699200 7.612390 7.191516 11.226105 8.044342 34 H 2.462930 4.205654 3.185761 7.077254 3.780485 35 H 2.119928 4.266237 4.328768 9.791495 5.699076 36 H 3.490199 1.079738 2.208314 6.610842 2.939419 37 H 4.822873 2.753857 2.728965 4.585140 2.160752 38 H 6.860092 5.077938 4.649083 2.674424 3.403836 39 H 6.179645 5.875461 4.633391 2.675655 3.403787 40 H 3.777279 4.022282 2.685831 4.594627 2.150436 41 H 4.905398 7.146809 6.288585 9.751948 6.912558 42 H 7.650980 10.058739 9.631178 13.907568 10.615026 43 H 6.516481 8.769544 8.653833 13.590457 9.854884 44 H 3.359487 5.097943 4.953225 9.791384 6.061212 45 H 2.575807 3.926723 3.505852 8.032407 4.421568 46 H 2.771984 4.808281 4.204430 8.592118 5.104666 47 H 2.697896 4.501959 4.416744 9.466804 5.611000 48 H 3.440262 5.717008 5.413322 10.251338 6.539460 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407733 1.399500 0.000000 24 C 2.788414 2.425796 1.398936 0.000000 25 C 2.413839 2.788732 2.407917 1.386168 0.000000 26 C 8.008322 9.045955 9.003612 7.910695 6.707563 27 C 8.683845 9.587454 9.346287 8.141055 7.064577 28 C 10.067063 10.970981 10.707398 9.482226 8.429906 29 C 10.820912 11.824495 11.687988 10.518453 9.384717 30 C 10.294333 11.398244 11.424169 10.348714 9.125669 31 C 8.937345 10.065496 10.151197 9.126099 7.870864 32 H 7.926410 8.358538 8.084684 7.338431 6.851762 33 H 9.043078 9.999540 10.059112 9.171788 8.125591 34 H 5.098518 5.984121 5.823917 4.714593 3.533903 35 H 6.793222 8.061571 8.386618 7.535262 6.162760 36 H 2.942388 4.261493 5.271842 5.280183 4.280248 37 H 1.084487 2.133650 3.385889 3.872653 3.401371 38 H 2.147265 1.083896 2.156813 3.407372 3.872599 39 H 3.872389 3.407500 2.156280 1.083984 2.147817 40 H 3.395013 3.872289 3.391189 2.142877 1.083572 41 H 8.245487 9.034194 8.661043 7.403095 6.428394 42 H 11.899039 12.891546 12.727183 11.538090 10.426175 43 H 11.020344 12.176415 12.285872 11.256925 10.001194 44 H 6.998340 8.150983 8.472150 7.719705 6.495238 45 H 5.339815 6.428546 6.725770 6.025042 4.851154 46 H 6.463503 7.450311 7.320620 6.160356 4.929045 47 H 6.816669 7.973544 8.115956 7.142720 5.826753 48 H 7.844982 8.947090 8.939398 7.825746 6.543586 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405873 1.385408 0.000000 29 C 2.824749 2.428691 1.385056 0.000000 30 C 2.442836 2.786045 2.381187 1.390392 0.000000 31 C 1.394811 2.379015 2.720873 2.393844 1.384228 32 H 5.571861 5.508009 6.292015 7.061873 7.112830 33 H 3.039549 3.519182 3.894172 3.886070 3.446305 34 H 3.197151 3.608516 4.993057 5.876719 5.635432 35 H 2.757145 4.038908 4.997530 5.053980 4.097895 36 H 7.296683 8.317879 9.606361 10.030264 9.206828 37 H 8.305263 9.121335 10.489918 11.129180 10.478316 38 H 10.017111 10.603335 11.987641 12.810923 12.338957 39 H 8.138983 8.185185 9.473687 10.602895 10.574616 40 H 5.903185 6.145542 7.489328 8.493244 8.325251 41 H 2.145681 1.081631 2.146283 3.402934 3.867572 42 H 3.907719 3.404377 2.147171 1.083163 2.162535 43 H 3.409880 3.868967 3.377843 2.162524 1.083423 44 H 2.748576 3.987437 4.922216 4.980785 4.053143 45 H 3.461183 4.469641 5.690306 6.120439 5.429133 46 H 3.332331 3.678852 4.772569 5.478615 5.250854 47 H 4.011266 4.743911 5.668832 5.992885 5.429074 48 H 2.669374 3.205977 3.958333 4.274000 3.879729 31 32 33 34 35 31 C 0.000000 32 H 6.415963 0.000000 33 H 2.987683 4.161772 0.000000 34 H 4.435518 4.999000 4.917546 0.000000 35 H 2.822251 7.125990 4.727853 3.497608 0.000000 36 H 7.843319 8.812136 8.542870 5.245420 5.211425 37 H 9.099467 8.383309 9.216968 5.628619 6.805422 38 H 10.991731 9.103605 10.832625 7.004661 8.928656 39 H 9.428111 7.388167 9.449464 5.000218 8.073246 40 H 7.128215 6.501888 7.550616 2.759124 5.623732 41 H 3.366856 5.163781 4.095690 3.167663 4.521621 42 H 3.386799 7.822662 4.648192 6.929932 6.061530 43 H 2.135390 7.906456 3.970799 6.557112 4.570426 44 H 2.817127 5.159663 2.705565 3.630472 2.567502 45 H 4.112113 4.598798 3.800740 2.535777 3.068499 46 H 4.260283 7.381373 6.168802 2.656037 3.061223 47 H 4.435350 8.581566 6.759730 3.899607 2.514237 48 H 3.079886 7.835837 5.637766 3.749950 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336801 0.000000 38 H 4.727168 2.458325 0.000000 39 H 6.290656 4.956590 4.301977 0.000000 40 H 4.746182 4.297245 4.956163 2.472970 0.000000 41 H 8.222539 8.794569 10.072375 7.344685 5.464659 42 H 11.094252 12.212276 13.882424 11.581918 9.515064 43 H 9.715173 11.120455 13.085256 11.535371 9.242479 44 H 5.988306 7.000719 8.947375 8.244596 6.076813 45 H 4.832525 5.443808 7.240704 6.600384 4.560099 46 H 5.819286 6.901194 8.477660 6.381471 4.041008 47 H 5.394046 7.007820 8.908014 7.553544 5.155300 48 H 6.714863 8.126460 9.937902 8.087125 5.700849 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950574 2.519440 0.000000 44 H 4.469861 5.977561 4.533223 0.000000 45 H 4.538853 7.175515 6.084893 1.772517 0.000000 46 H 3.518148 6.438984 6.085578 4.762010 4.407732 47 H 4.912449 6.912916 6.009978 4.911725 4.850936 48 H 3.563358 5.175706 4.578536 4.426030 4.754454 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321931 0.0729803 0.0655221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5423655077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4999119820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000230 0.000025 0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 -0.000002292 0.000000120 -0.000000164 2 9 0.000000522 0.000001337 0.000000624 3 9 -0.000000579 -0.000000309 -0.000000716 4 8 0.000003116 0.000000681 0.000001820 5 7 -0.000001742 0.000001806 0.000002716 6 7 0.000002901 -0.000002734 -0.000002876 7 7 0.000002988 -0.000002072 0.000000471 8 7 0.000000043 0.000000385 -0.000001915 9 7 0.000000716 -0.000002552 -0.000001490 10 6 0.000002363 0.000002728 0.000001551 11 6 0.000000977 -0.000003310 -0.000001564 12 6 0.000001412 0.000002305 -0.000000126 13 6 -0.000002501 -0.000000944 0.000001661 14 6 0.000000758 0.000003172 -0.000000291 15 6 -0.000004629 -0.000000571 -0.000001423 16 6 -0.000002310 0.000004341 0.000003109 17 6 0.000001691 0.000003533 0.000000271 18 6 -0.000000165 -0.000002418 0.000000379 19 6 -0.000002649 -0.000002746 -0.000002589 20 6 -0.000001042 0.000000407 -0.000001624 21 6 -0.000000269 -0.000001389 0.000002117 22 6 -0.000002248 0.000000103 0.000000146 23 6 0.000002342 -0.000002248 -0.000000585 24 6 -0.000001022 -0.000001189 -0.000003017 25 6 0.000003243 -0.000001954 -0.000001627 26 6 0.000000320 0.000000574 -0.000002175 27 6 -0.000000585 -0.000000490 0.000000244 28 6 -0.000001302 0.000001579 0.000000012 29 6 -0.000000904 0.000000780 -0.000000100 30 6 -0.000000357 0.000001464 0.000001535 31 6 -0.000000498 0.000002673 -0.000001395 32 1 0.000001970 -0.000002082 -0.000000171 33 1 0.000002026 0.000000910 0.000001280 34 1 -0.000000314 -0.000002159 0.000001201 35 1 -0.000000416 0.000000678 0.000002046 36 1 -0.000000013 0.000000988 0.000000148 37 1 0.000001192 -0.000000802 0.000000609 38 1 0.000000136 -0.000001237 -0.000000214 39 1 -0.000000181 -0.000002125 -0.000001940 40 1 -0.000000221 -0.000001474 0.000000071 41 1 -0.000000964 0.000000019 -0.000000081 42 1 -0.000000541 0.000001148 0.000000557 43 1 -0.000000190 0.000001981 0.000001350 44 1 0.000000953 -0.000000951 0.000002454 45 1 -0.000000032 -0.000000766 -0.000000244 46 1 -0.000000182 0.000000328 -0.000000030 47 1 -0.000000231 0.000002034 -0.000000039 48 1 -0.000001294 0.000000447 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004629 RMS 0.000001645 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 0.000004256 RMS 0.000000966 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= -2.95D-09 DEPred=-3.33D-09 R= 8.87D-01 Trust test= 8.87D-01 RLast= 6.55D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00223 0.00293 0.00324 0.00621 0.00857 Eigenvalues --- 0.00924 0.01104 0.01335 0.01522 0.01632 Eigenvalues --- 0.01797 0.01869 0.02020 0.02104 0.02108 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02213 0.02218 0.02221 0.02230 0.02243 Eigenvalues --- 0.02253 0.02268 0.02276 0.02284 0.02396 Eigenvalues --- 0.02442 0.02462 0.02545 0.02785 0.03098 Eigenvalues --- 0.04391 0.04707 0.04953 0.05139 0.05531 Eigenvalues --- 0.05585 0.05640 0.05904 0.06247 0.06533 Eigenvalues --- 0.06939 0.08303 0.08403 0.09539 0.12679 Eigenvalues --- 0.15540 0.15711 0.15887 0.15964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16033 0.16220 0.16841 0.17731 Eigenvalues --- 0.18793 0.19362 0.20535 0.22023 0.22233 Eigenvalues --- 0.22541 0.22939 0.23236 0.23434 0.23885 Eigenvalues --- 0.24054 0.24456 0.24693 0.24987 0.25006 Eigenvalues --- 0.25019 0.25201 0.25409 0.25904 0.26169 Eigenvalues --- 0.27481 0.28088 0.29154 0.29775 0.30662 Eigenvalues --- 0.31075 0.32867 0.34497 0.34526 0.34591 Eigenvalues --- 0.34645 0.34702 0.34830 0.35064 0.35341 Eigenvalues --- 0.35435 0.35504 0.35559 0.35580 0.35603 Eigenvalues --- 0.35615 0.35817 0.35932 0.36065 0.36481 Eigenvalues --- 0.39255 0.39712 0.40220 0.42045 0.42579 Eigenvalues --- 0.43079 0.43616 0.45021 0.45852 0.46600 Eigenvalues --- 0.46806 0.47003 0.47102 0.47601 0.47808 Eigenvalues --- 0.47815 0.48239 0.50019 0.50872 0.52226 Eigenvalues --- 0.52985 0.53458 0.54089 0.56057 0.59742 Eigenvalues --- 0.63960 0.67211 1.28242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.80914636D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.83138 0.16491 0.03113 -0.00295 -0.02447 Iteration 1 RMS(Cart)= 0.00005884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83985 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 -0.00001 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 -0.00001 0.00000 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90164 0.00000 0.00000 0.00001 0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R34 2.64489 0.00000 0.00000 0.00000 0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00000 0.00000 0.00000 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 -0.00001 -0.00001 1.56298 A2 1.86267 0.00000 0.00000 0.00001 0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 -0.00001 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14427 0.00000 0.00000 0.00001 0.00000 2.14428 A14 2.20987 0.00000 0.00000 -0.00001 -0.00001 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00001 1.95463 A16 1.90234 0.00000 0.00000 0.00001 0.00001 1.90235 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91787 0.00000 0.00000 0.00000 -0.00001 1.91787 A20 1.89767 0.00000 0.00000 0.00000 -0.00001 1.89766 A21 1.91447 0.00000 0.00000 -0.00001 -0.00001 1.91446 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86881 0.00000 0.00000 0.00001 0.00001 1.86882 A24 1.91554 0.00000 0.00000 -0.00001 -0.00001 1.91553 A25 1.90774 0.00000 0.00000 0.00000 0.00000 1.90774 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94349 0.00000 0.00000 0.00001 0.00001 1.94349 A28 1.92680 0.00000 0.00000 -0.00001 -0.00001 1.92679 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88974 0.00000 0.00000 -0.00001 -0.00001 1.88973 A33 1.92200 0.00000 0.00000 -0.00001 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92852 0.00000 0.00000 0.00001 0.00001 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 -0.00001 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00000 0.00000 0.00001 0.00001 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-3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.254428D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926001 6.673581 2 9 0 -2.014896 10.809242 2.836346 3 9 0 2.403625 9.481437 -0.007273 4 8 0 1.073356 8.394738 4.462029 5 7 0 1.118632 11.163836 5.087808 6 7 0 2.143184 10.900655 5.930091 7 7 0 2.713711 12.533353 4.472701 8 7 0 -0.509788 7.358230 6.485060 9 7 0 3.787440 4.284820 11.983497 10 6 0 3.070810 11.746427 5.522154 11 6 0 1.479461 12.132394 4.227477 12 6 0 -0.105658 10.394806 5.142194 13 6 0 -0.065289 9.168607 4.189061 14 6 0 -1.364235 8.316287 4.369022 15 6 0 -1.369505 7.100365 3.431354 16 6 0 -1.497231 7.857220 5.797573 17 6 0 -2.208360 7.236439 8.038540 18 6 0 -0.889728 7.008621 7.764384 19 6 0 2.997248 4.747759 11.272072 20 6 0 0.110876 6.432106 8.681617 21 6 0 -0.107448 6.402943 10.064228 22 6 0 0.833265 5.848566 10.917225 23 6 0 2.017912 5.320069 10.391957 24 6 0 2.251874 5.352235 9.013098 25 6 0 1.301876 5.905420 8.168733 26 6 0 0.057835 9.654016 2.747338 27 6 0 1.183302 9.331096 1.991471 28 6 0 1.306174 9.807645 0.696420 29 6 0 0.343036 10.607225 0.103616 30 6 0 -0.785421 10.935815 0.846452 31 6 0 -0.906479 10.458244 2.140035 32 1 0 4.037351 11.802058 6.002422 33 1 0 0.820208 12.509104 3.458720 34 1 0 0.916405 7.957485 5.317653 35 1 0 -2.220422 8.951912 4.132428 36 1 0 -2.756619 7.022812 8.943863 37 1 0 -1.010493 6.831475 10.484920 38 1 0 0.658992 5.831351 11.986881 39 1 0 3.171082 4.943587 8.609260 40 1 0 1.477166 5.927095 7.099654 41 1 0 1.959098 8.713608 2.423645 42 1 0 0.474324 10.962790 -0.911066 43 1 0 -1.570848 11.558062 0.434484 44 1 0 -0.944985 11.045689 4.894954 45 1 0 -0.214942 10.059190 6.173884 46 1 0 -0.487591 6.482490 3.612471 47 1 0 -2.263715 6.495435 3.598325 48 1 0 -1.361860 7.422246 2.387601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898200 0.000000 3 F 8.727368 5.419646 0.000000 4 O 4.651725 4.243816 4.788026 0.000000 5 N 5.467750 3.874767 5.517384 2.839287 0.000000 6 N 5.981003 5.183556 6.110180 3.095054 1.352188 7 N 7.656876 5.292442 5.429596 4.451855 2.190482 8 N 2.553377 5.242895 7.426061 2.770081 4.368832 9 N 9.349624 12.645378 13.141474 8.990560 10.099204 10 C 7.258114 5.827203 6.012476 4.043204 2.083043 11 C 6.608475 3.987042 5.080822 3.766962 1.344795 12 C 4.095320 3.022232 5.800668 2.419291 1.446807 13 C 4.035230 2.884872 4.878793 1.403530 2.488042 14 C 2.848373 2.997880 5.891206 2.440625 3.845752 15 C 3.718400 3.811343 5.632954 2.950468 5.044448 16 C 1.733993 4.213226 7.179902 2.946272 4.275536 17 C 1.718385 6.313888 9.541779 4.990266 5.932970 18 C 2.539955 6.324261 8.795433 4.084185 5.335107 19 C 8.192651 11.533631 12.246784 7.961062 9.107159 20 C 3.986520 7.605618 9.489569 4.752180 6.026632 21 C 4.705036 8.677333 10.826715 6.061863 6.995293 22 C 6.079276 9.900552 11.619313 6.943356 7.894025 23 C 6.761460 10.172601 11.207575 6.746097 7.943066 24 C 6.292598 9.280976 9.921716 5.599818 7.104002 25 C 4.975580 7.967610 8.991598 4.470860 6.097263 26 C 5.263408 2.374591 3.622210 2.357377 2.980377 27 C 6.428869 3.623147 2.346651 2.644335 3.598669 28 C 7.598824 4.075780 1.343873 4.028687 4.599861 29 C 7.840694 3.615033 2.350686 4.942088 5.074795 30 C 6.919813 2.342500 3.607502 4.794217 4.654730 31 C 5.595987 1.355225 4.064711 3.683675 3.645313 32 H 8.055267 6.902131 6.646110 4.771572 3.124543 33 H 6.773020 3.363733 4.866938 4.242490 2.133714 34 H 4.137135 4.783506 5.734901 0.973610 3.220933 35 H 2.847003 2.274147 6.228911 3.356792 4.117601 36 H 2.454665 7.224194 10.620536 6.052910 6.858192 37 H 4.432948 8.679409 11.347450 6.562122 7.240948 38 H 6.778579 10.754598 12.658065 7.960280 8.731773 39 H 7.115220 9.727632 9.768609 5.788819 7.436711 40 H 4.914410 7.362449 8.000005 3.634473 5.621345 41 H 6.572409 4.511611 2.587765 2.245267 3.715880 42 H 8.874965 4.501432 2.594890 5.985305 6.036725 43 H 7.357861 2.554770 4.505991 5.763640 5.389076 44 H 4.133595 2.332056 6.139374 3.359861 2.075973 45 H 3.537337 3.865433 6.737759 2.713035 2.044070 46 H 4.210302 4.653581 5.518638 2.610555 5.164452 47 H 3.469041 4.387648 6.610644 3.935655 5.954224 48 H 4.613139 3.478444 4.914730 3.343542 5.238650 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460384 6.420470 0.000000 9 N 9.116829 11.207286 7.625276 0.000000 10 C 1.319937 1.359458 5.744923 9.896368 0.000000 11 C 2.203771 1.320711 5.643264 11.272402 2.087475 12 C 2.435971 3.601450 3.344757 9.964516 3.472924 13 C 3.302807 4.373192 2.957474 9.972369 4.272869 14 C 4.627946 5.867200 2.474988 10.038561 5.724089 15 C 5.746727 6.875639 3.182880 10.375959 6.758234 16 C 4.746860 6.430671 1.302564 8.885688 6.005729 17 C 6.066957 8.062214 2.305055 7.760436 7.385244 18 C 5.264134 7.371744 1.379583 6.862646 6.569646 19 C 8.192942 10.340566 6.483004 1.159674 9.058052 20 C 5.627531 7.855886 2.463289 5.387985 6.854592 21 C 6.510441 8.763906 3.726244 4.831169 7.699648 22 C 7.218795 9.473877 4.871033 3.508474 8.300492 23 C 7.146109 9.356987 5.080080 2.595375 8.131522 24 C 6.348363 8.508640 4.247561 3.510073 7.330964 25 C 5.538203 7.719031 2.868370 4.832887 6.652133 26 C 4.004086 4.280319 4.423052 11.315691 4.599544 27 C 4.347139 4.330485 5.191445 11.492912 4.675706 28 C 5.411707 4.865280 6.542607 12.808450 5.491860 29 C 6.105281 5.330945 7.211526 13.891304 6.172446 30 C 5.866971 5.286372 6.683486 13.754293 6.114719 31 C 4.884742 4.780501 5.352260 12.531472 5.377451 32 H 2.098958 2.151014 6.376286 9.609609 1.080719 33 H 3.231881 2.148045 6.120386 12.211271 3.147165 34 H 3.246893 4.988268 1.938034 8.134175 4.363411 35 H 5.105904 6.106404 3.316771 10.932312 6.143109 36 H 6.937475 8.960014 3.347605 7.717557 8.244972 37 H 6.873891 9.084486 4.065348 5.634834 8.089675 38 H 8.036503 10.276264 5.828159 3.489836 9.088327 39 H 6.612199 8.655915 4.887897 3.492757 7.471205 40 H 5.152451 7.216133 2.524651 5.646801 6.236411 41 H 4.136693 4.399832 4.942423 10.693352 4.476008 42 H 7.042045 6.038747 8.286375 14.894355 6.981558 43 H 6.665427 5.967900 7.441364 14.662572 6.889474 44 H 3.260266 3.972090 4.039206 10.879000 4.124443 45 H 2.515603 4.194343 2.734767 9.116689 3.750692 46 H 5.640259 6.899367 3.003195 9.652965 6.634616 47 H 6.653108 7.873738 3.486246 10.574233 7.728595 48 H 6.077327 6.861584 4.185606 11.333136 6.940643 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342418 1.553594 0.000000 14 C 4.761230 2.549912 1.564000 0.000000 15 C 5.837099 3.921431 2.559829 1.535485 0.000000 16 C 5.440864 2.967379 2.521409 1.506382 2.487596 17 C 7.217659 4.773412 4.810875 3.917139 4.684907 18 C 6.661517 4.353951 4.257719 3.669281 4.360475 19 C 10.318082 8.893400 8.893372 8.911173 9.277938 20 C 7.362450 5.317649 5.263319 4.931993 5.495758 21 C 8.331419 6.337302 6.493710 6.138059 6.787798 22 C 9.200913 7.409511 7.556339 7.334685 7.903002 23 C 9.203179 7.604112 7.591238 7.529407 7.943175 24 C 8.334827 6.780072 6.573072 6.590090 6.879405 25 C 7.371584 5.594255 5.324972 5.230510 5.568387 26 C 3.217792 2.512137 1.526219 2.538042 3.004382 27 C 3.596484 3.566503 2.532742 3.629398 3.683239 28 C 4.231176 4.701376 3.806287 4.779460 4.687055 29 C 4.541347 5.062975 4.350542 5.133894 5.128812 30 C 4.241794 4.382712 3.848980 4.427805 4.661926 31 C 3.585095 3.107780 2.563059 3.125045 3.627292 32 H 3.130871 4.459246 5.201442 6.632927 7.612516 33 H 1.080515 2.856846 3.532199 4.814578 5.835243 34 H 4.351480 2.648760 1.924645 2.495988 3.085152 35 H 4.879921 2.752053 2.166740 1.092270 2.154946 36 H 8.142266 5.731547 5.869909 4.953885 5.684879 37 H 8.570601 6.485428 6.781846 6.303492 7.067813 38 H 10.029191 8.261934 8.512806 8.264389 8.883819 39 H 8.587232 7.243850 6.918313 7.065679 7.216601 40 H 6.837773 5.128101 4.621485 4.608486 4.789209 41 H 3.895119 3.805279 2.724309 3.871291 3.833749 42 H 5.364969 6.107450 5.433376 6.185759 6.097102 43 H 4.901126 5.065814 4.698196 5.102194 5.375205 44 H 2.739414 1.090526 2.189883 2.811051 4.229412 45 H 3.310238 1.090397 2.180609 2.759730 4.196324 46 H 6.014061 4.218073 2.779571 2.168798 1.091945 47 H 6.795770 4.716549 3.511110 2.172220 1.092442 48 H 5.800322 4.242869 2.824204 2.173786 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226550 1.365963 0.000000 19 C 7.735582 6.614197 5.702977 0.000000 20 C 3.596480 2.537588 1.474752 4.228312 0.000000 21 C 4.717072 3.035121 2.503616 3.719900 1.400047 22 C 5.973001 4.411858 3.775558 2.453673 2.420807 23 C 6.316781 5.203116 4.267284 1.435702 2.792611 24 C 5.538081 4.938995 3.764646 2.454371 2.420717 25 C 4.155349 3.756371 2.486701 3.720910 1.399618 26 C 3.866605 6.243167 5.750368 10.265602 6.752716 27 C 4.883029 7.242790 6.558800 10.508422 7.369687 28 C 6.138810 8.536380 7.912814 11.845108 8.751364 29 C 6.585610 8.990820 8.553188 12.888468 9.542936 30 C 5.873501 8.211959 7.955596 12.700164 9.081660 31 C 4.526797 6.845969 6.597990 11.456126 7.748361 32 H 6.799654 7.999972 7.096312 8.866463 7.171589 33 H 5.699191 7.612357 7.191518 11.226150 8.044359 34 H 2.462928 4.205627 3.185742 7.077242 3.780465 35 H 2.119921 4.266229 4.328768 9.791501 5.699078 36 H 3.490192 1.079737 2.208315 6.610854 2.939427 37 H 4.822893 2.753844 2.728972 4.585135 2.160756 38 H 6.860101 5.077930 4.649084 2.674427 3.403838 39 H 6.179643 5.875482 4.633396 2.675656 3.403790 40 H 3.777279 4.022312 2.685842 4.594622 2.150440 41 H 4.905405 7.146803 6.288583 9.751942 6.912553 42 H 7.650976 10.058725 9.631174 13.907574 10.615025 43 H 6.516469 8.769522 8.653829 13.590476 9.854888 44 H 3.359468 5.097905 4.953241 9.791463 6.061254 45 H 2.575761 3.926650 3.505852 8.032495 4.421609 46 H 2.771989 4.808282 4.204391 8.592024 5.104599 47 H 2.697897 4.501962 4.416700 9.466704 5.610931 48 H 3.440267 5.717010 5.413297 10.251270 6.539416 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399501 0.000000 24 C 2.788415 2.425797 1.398937 0.000000 25 C 2.413840 2.788733 2.407917 1.386167 0.000000 26 C 8.008350 9.045982 9.003621 7.910681 6.707543 27 C 8.683866 9.587472 9.346287 8.141034 7.064552 28 C 10.067083 10.970998 10.707397 9.482203 8.429879 29 C 10.820939 11.824521 11.687994 10.518435 9.384694 30 C 10.294366 11.398276 11.424182 10.348702 9.125650 31 C 8.937380 10.065531 10.151213 9.126090 7.870848 32 H 7.926416 8.358560 8.084698 7.338414 6.851720 33 H 9.043146 9.999612 10.059150 9.171781 8.125570 34 H 5.098515 5.984117 5.823903 4.714565 3.533868 35 H 6.793243 8.061590 8.386624 7.535254 6.162748 36 H 2.942373 4.261487 5.271854 5.280210 4.280277 37 H 1.084487 2.133645 3.385886 3.872654 3.401375 38 H 2.147264 1.083897 2.156816 3.407375 3.872601 39 H 3.872391 3.407503 2.156281 1.083985 2.147817 40 H 3.395016 3.872289 3.391186 2.142873 1.083572 41 H 8.245502 9.034206 8.661037 7.403070 6.428367 42 H 11.899065 12.891571 12.727187 11.538070 10.426150 43 H 11.020379 12.176451 12.285887 11.256914 10.001176 44 H 6.998425 8.151074 8.472220 7.719743 6.495259 45 H 5.339895 6.428637 6.725849 6.025093 4.851183 46 H 6.463436 7.450231 7.320532 6.160269 4.928968 47 H 6.816593 7.973456 8.115863 7.142633 5.826679 48 H 7.844943 8.947040 8.939336 7.825678 6.543527 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381185 1.390392 0.000000 31 C 1.394812 2.379016 2.720871 2.393843 1.384227 32 H 5.571912 5.508083 6.292112 7.061976 7.112912 33 H 3.039540 3.519146 3.894143 3.886073 3.446335 34 H 3.197167 3.608535 4.993076 5.876739 5.635450 35 H 2.757150 4.038912 4.997530 5.053979 4.097894 36 H 7.296663 8.317866 9.606347 10.030247 9.206806 37 H 8.305314 9.121377 10.489961 11.129232 10.478374 38 H 10.017151 10.603365 11.987672 12.810964 12.339005 39 H 8.138955 8.185148 9.473647 10.602860 10.574587 40 H 5.903143 6.145495 7.489280 8.493199 8.325209 41 H 2.145681 1.081631 2.146283 3.402937 3.867573 42 H 3.907720 3.404379 2.147172 1.083163 2.162534 43 H 3.409882 3.868969 3.377843 2.162525 1.083423 44 H 2.748573 3.987436 4.922211 4.980781 4.053135 45 H 3.461183 4.469652 5.690315 6.120444 5.429129 46 H 3.332345 3.678870 4.772588 5.478635 5.250873 47 H 4.011285 4.743931 5.668853 5.992909 5.429101 48 H 2.669409 3.206006 3.958361 4.274032 3.879767 31 32 33 34 35 31 C 0.000000 32 H 6.416021 0.000000 33 H 2.987710 4.161771 0.000000 34 H 4.435534 4.998995 4.917532 0.000000 35 H 2.822253 7.126004 4.727889 3.497618 0.000000 36 H 7.843296 8.811997 8.542827 5.245390 5.211414 37 H 9.099527 8.383329 9.217073 5.628631 6.805464 38 H 10.991780 9.103648 10.832724 7.004664 8.928682 39 H 9.428087 7.388143 9.449430 5.000183 8.073228 40 H 7.128176 6.501819 7.550552 2.759070 5.623709 41 H 3.366856 5.163846 4.095637 3.167682 4.521628 42 H 3.386798 7.822777 4.648199 6.929952 6.061528 43 H 2.135389 7.906539 3.970848 6.557127 4.570421 44 H 2.817118 5.159675 2.705598 3.630489 2.567506 45 H 4.112105 4.598802 3.800754 2.535793 3.068478 46 H 4.260300 7.381380 6.168797 2.656023 3.061226 47 H 4.435375 8.581571 6.759755 3.899595 2.514243 48 H 3.079926 7.835889 5.637805 3.749957 2.474152 36 37 38 39 40 36 H 0.000000 37 H 2.336755 0.000000 38 H 4.727149 2.458316 0.000000 39 H 6.290689 4.956591 4.301981 0.000000 40 H 4.746223 4.297253 4.956164 2.472964 0.000000 41 H 8.222531 8.794604 10.072397 7.344645 5.464611 42 H 11.094235 12.212328 13.882464 11.581879 9.515017 43 H 9.715146 11.120516 13.085308 11.535343 9.242438 44 H 5.988257 7.000829 8.947485 8.244618 6.076802 45 H 4.832442 5.443903 7.240810 6.600425 4.560098 46 H 5.819293 6.901143 8.477581 6.381380 4.040938 47 H 5.394057 7.007758 8.907923 7.553457 5.155240 48 H 6.714869 8.126442 9.937856 8.087049 5.700789 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519441 0.000000 44 H 4.469862 5.977557 4.533213 0.000000 45 H 4.538869 7.175521 6.084883 1.772513 0.000000 46 H 3.518165 6.439003 6.085596 4.762012 4.407715 47 H 4.912465 6.912939 6.010003 4.911731 4.850909 48 H 3.563380 5.175735 4.578571 4.426053 4.754454 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321928 0.0729799 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 3126.5411190724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986655943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000134 0.000021 -0.000008 Rot= 1.000000 0.000000 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3246 385. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2782 372. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 -0.000000020 0.000000949 0.000000966 2 9 -0.000000299 0.000001864 0.000001067 3 9 -0.000001537 0.000000150 0.000000078 4 8 0.000000437 0.000001698 -0.000001793 5 7 0.000001542 -0.000001752 0.000000944 6 7 -0.000000425 0.000000138 0.000002067 7 7 0.000000799 -0.000000144 0.000001554 8 7 0.000000922 0.000000004 -0.000000541 9 7 0.000000676 -0.000003288 -0.000001068 10 6 0.000002370 -0.000002032 -0.000002999 11 6 0.000001654 -0.000000292 -0.000001508 12 6 0.000002082 0.000002824 0.000000584 13 6 -0.000000532 -0.000002272 0.000002124 14 6 0.000000698 0.000002766 -0.000000440 15 6 -0.000002964 0.000000266 -0.000000624 16 6 -0.000002432 0.000001067 0.000000767 17 6 0.000001080 0.000001015 0.000001026 18 6 -0.000000752 -0.000000310 0.000000662 19 6 -0.000002105 -0.000001525 -0.000002932 20 6 -0.000000662 0.000000071 -0.000001386 21 6 0.000000047 -0.000000947 0.000001048 22 6 -0.000001132 -0.000000656 0.000000000 23 6 0.000001592 -0.000002549 -0.000000533 24 6 -0.000000682 -0.000001509 -0.000001876 25 6 0.000000740 -0.000001124 -0.000001209 26 6 0.000001061 0.000000060 -0.000000705 27 6 -0.000001458 -0.000000024 0.000000771 28 6 0.000000195 0.000000701 -0.000001745 29 6 -0.000000705 0.000000764 0.000000870 30 6 -0.000000573 0.000001507 0.000001305 31 6 0.000000216 0.000001626 -0.000001042 32 1 0.000001471 -0.000002203 -0.000000072 33 1 0.000001614 0.000000433 0.000000896 34 1 -0.000001642 -0.000000928 -0.000000052 35 1 0.000000313 0.000001212 0.000001001 36 1 -0.000000155 0.000000902 0.000000376 37 1 0.000000919 -0.000000553 0.000000129 38 1 0.000000441 -0.000001349 -0.000000571 39 1 -0.000000618 -0.000001952 -0.000001604 40 1 -0.000000572 -0.000001127 -0.000000493 41 1 -0.000000648 -0.000000346 0.000000067 42 1 -0.000000363 0.000001116 0.000000391 43 1 0.000000017 0.000001871 0.000001377 44 1 0.000001407 0.000000067 0.000002230 45 1 0.000000536 -0.000000318 0.000000098 46 1 -0.000000530 0.000000654 0.000000144 47 1 -0.000000715 0.000002070 0.000000321 48 1 -0.000001309 0.000001404 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001266 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 0.000001691 RMS 0.000000482 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= -8.38D-10 DEPred=-7.25D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.90D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00217 0.00295 0.00310 0.00544 0.00807 Eigenvalues --- 0.00908 0.01104 0.01306 0.01564 0.01633 Eigenvalues --- 0.01797 0.01867 0.02056 0.02102 0.02111 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02202 Eigenvalues --- 0.02213 0.02218 0.02221 0.02233 0.02243 Eigenvalues --- 0.02252 0.02268 0.02275 0.02285 0.02391 Eigenvalues --- 0.02444 0.02477 0.02608 0.02911 0.03523 Eigenvalues --- 0.04394 0.04757 0.05001 0.05280 0.05511 Eigenvalues --- 0.05557 0.05623 0.05934 0.06259 0.06550 Eigenvalues --- 0.07125 0.08316 0.08420 0.09533 0.12723 Eigenvalues --- 0.15335 0.15749 0.15909 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16015 0.16045 0.16131 0.17004 0.17976 Eigenvalues --- 0.18612 0.19450 0.20561 0.22023 0.22357 Eigenvalues --- 0.22520 0.22940 0.23358 0.23434 0.23965 Eigenvalues --- 0.24177 0.24517 0.24687 0.24981 0.24992 Eigenvalues --- 0.25016 0.25325 0.25389 0.25896 0.26169 Eigenvalues --- 0.27965 0.28361 0.29059 0.30211 0.30479 Eigenvalues --- 0.31169 0.32903 0.34501 0.34533 0.34589 Eigenvalues --- 0.34711 0.34735 0.34832 0.35067 0.35357 Eigenvalues --- 0.35416 0.35505 0.35544 0.35569 0.35581 Eigenvalues --- 0.35608 0.35850 0.35912 0.36069 0.36499 Eigenvalues --- 0.39380 0.40067 0.40238 0.41998 0.42598 Eigenvalues --- 0.43119 0.43553 0.45845 0.46457 0.46743 Eigenvalues --- 0.46805 0.47053 0.47101 0.47248 0.47766 Eigenvalues --- 0.48176 0.48335 0.49261 0.50841 0.52291 Eigenvalues --- 0.53052 0.53482 0.54058 0.56177 0.59815 Eigenvalues --- 0.64232 0.67433 1.28446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.37215234D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.00970 0.01526 -0.01619 -0.01733 0.00856 Iteration 1 RMS(Cart)= 0.00004365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.788709D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992096 7.926056 6.673609 2 9 0 -2.014899 10.809254 2.836305 3 9 0 2.403640 9.481374 -0.007251 4 8 0 1.073340 8.394761 4.462049 5 7 0 1.118613 11.163853 5.087828 6 7 0 2.143143 10.900688 5.930145 7 7 0 2.713723 12.533334 4.472717 8 7 0 -0.509805 7.358240 6.485056 9 7 0 3.787469 4.284800 11.983445 10 6 0 3.070797 11.746419 5.522187 11 6 0 1.479475 12.132379 4.227474 12 6 0 -0.105679 10.394826 5.142199 13 6 0 -0.065307 9.168624 4.189069 14 6 0 -1.364251 8.316303 4.369028 15 6 0 -1.369512 7.100371 3.431370 16 6 0 -1.497248 7.857247 5.797582 17 6 0 -2.208353 7.236492 8.038562 18 6 0 -0.889730 7.008641 7.764387 19 6 0 2.997267 4.747742 11.272030 20 6 0 0.110880 6.432114 8.681607 21 6 0 -0.107459 6.402888 10.064217 22 6 0 0.833258 5.848503 10.917202 23 6 0 2.017927 5.320061 10.391927 24 6 0 2.251905 5.352288 9.013072 25 6 0 1.301903 5.905481 8.168718 26 6 0 0.057829 9.654016 2.747339 27 6 0 1.183299 9.331074 1.991486 28 6 0 1.306184 9.807602 0.696428 29 6 0 0.343057 10.607179 0.103602 30 6 0 -0.785402 10.935790 0.846425 31 6 0 -0.906476 10.458240 2.140013 32 1 0 4.037328 11.802050 6.002475 33 1 0 0.820244 12.509086 3.458697 34 1 0 0.916364 7.957481 5.317656 35 1 0 -2.220441 8.951923 4.132428 36 1 0 -2.756606 7.022883 8.943893 37 1 0 -1.010521 6.831373 10.484919 38 1 0 0.658972 5.831241 11.986856 39 1 0 3.171130 4.943682 8.609228 40 1 0 1.477208 5.927199 7.099642 41 1 0 1.959087 8.713589 2.423679 42 1 0 0.474358 10.962728 -0.911084 43 1 0 -1.570823 11.558036 0.434442 44 1 0 -0.945005 11.045710 4.894960 45 1 0 -0.214974 10.059207 6.173887 46 1 0 -0.487585 6.482514 3.612486 47 1 0 -2.263709 6.495428 3.598355 48 1 0 -1.361880 7.422239 2.387612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898229 0.000000 3 F 8.727364 5.419646 0.000000 4 O 4.651715 4.243824 4.788013 0.000000 5 N 5.467720 3.874789 5.517414 2.839281 0.000000 6 N 5.980958 5.183581 6.110236 3.095069 1.352189 7 N 7.656848 5.292463 5.429616 4.451826 2.190483 8 N 2.553377 5.242917 7.426029 2.770068 4.368831 9 N 9.349631 12.645399 13.141390 8.990531 10.099192 10 C 7.258073 5.827224 6.012505 4.043185 2.083044 11 C 6.608455 3.987061 5.080827 3.766930 1.344795 12 C 4.095296 3.022253 5.800682 2.419288 1.446806 13 C 4.035222 2.884881 4.878792 1.403532 2.488046 14 C 2.848380 2.997896 5.891197 2.440627 3.845754 15 C 3.718421 3.811356 5.632935 2.950470 5.044453 16 C 1.733993 4.213249 7.179888 2.946267 4.275526 17 C 1.718385 6.313915 9.541755 4.990244 5.932934 18 C 2.539959 6.324290 8.795399 4.084165 5.335091 19 C 8.192657 11.533655 12.246708 7.961035 9.107150 20 C 3.986525 7.605645 9.489520 4.752155 6.026618 21 C 4.705039 8.677390 10.826687 6.061858 6.995319 22 C 6.079280 9.900603 11.619274 6.943347 7.894047 23 C 6.761467 10.172628 11.207507 6.746071 7.943056 24 C 6.292608 9.280977 9.921623 5.599773 7.103955 25 C 4.975591 7.967609 8.991513 4.470811 6.097209 26 C 5.263410 2.374593 3.622209 2.357375 2.980396 27 C 6.428863 3.623148 2.346651 2.644325 3.598693 28 C 7.598824 4.075779 1.343874 4.028677 4.599890 29 C 7.840705 3.615032 2.350686 4.942081 5.074827 30 C 6.919832 2.342498 3.607503 4.794215 4.654759 31 C 5.596004 1.355225 4.064711 3.683676 3.645338 32 H 8.055220 6.902154 6.646148 4.771558 3.124543 33 H 6.773018 3.363754 4.866927 4.242458 2.133716 34 H 4.137108 4.783515 5.734882 0.973611 3.220954 35 H 2.847009 2.274172 6.228915 3.356795 4.117609 36 H 2.454661 7.224220 10.620512 6.052888 6.858147 37 H 4.432951 8.679493 11.347450 6.562135 7.241007 38 H 6.778579 10.754663 12.658038 7.960279 8.731816 39 H 7.115232 9.727614 9.768490 5.788762 7.436640 40 H 4.914429 7.362425 7.999898 3.634400 5.621257 41 H 6.572392 4.511611 2.587767 2.245251 3.715895 42 H 8.874978 4.501430 2.594890 5.985298 6.036758 43 H 7.357887 2.554765 4.505993 5.763639 5.389104 44 H 4.133572 2.332090 6.139401 3.359860 2.075976 45 H 3.537297 3.865456 6.737766 2.713028 2.044069 46 H 4.210328 4.653582 5.518590 2.610542 5.164440 47 H 3.469068 4.387678 6.610628 3.935648 5.954227 48 H 4.613156 3.478452 4.914727 3.343559 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460381 6.420455 0.000000 9 N 9.116809 11.207241 7.625279 0.000000 10 C 1.319937 1.359457 5.744906 9.896324 0.000000 11 C 2.203771 1.320711 5.643254 11.272374 2.087475 12 C 2.435971 3.601451 3.344763 9.964520 3.472923 13 C 3.302824 4.373184 2.957470 9.972358 4.272866 14 C 4.627953 5.867195 2.474983 10.038555 5.724083 15 C 5.746741 6.875631 3.182859 10.375928 6.758227 16 C 4.746847 6.430656 1.302563 8.885691 6.005709 17 C 6.066900 8.062172 2.305053 7.760442 7.385189 18 C 5.264104 7.371716 1.379583 6.862648 6.569610 19 C 8.192924 10.340527 6.483007 1.159674 9.058012 20 C 5.627503 7.855853 2.463290 5.387986 6.854552 21 C 6.510451 8.763921 3.726255 4.831169 7.699654 22 C 7.218802 9.473885 4.871042 3.508475 8.300493 23 C 7.146089 9.356949 5.080084 2.595374 8.131481 24 C 6.348307 8.508555 4.247558 3.510071 7.330878 25 C 5.538139 7.718944 2.868365 4.832885 6.652043 26 C 4.004120 4.280324 4.423044 11.315668 4.599556 27 C 4.347185 4.330493 5.191420 11.492859 4.675724 28 C 5.411758 4.865300 6.542584 12.808390 5.491887 29 C 6.105330 5.330975 7.211514 13.891260 6.172479 30 C 5.867011 5.286400 6.683485 13.754273 6.114748 31 C 4.884776 4.780519 5.352265 12.531465 5.377472 32 H 2.098957 2.151014 6.376265 9.609551 1.080719 33 H 3.231882 2.148043 6.120384 12.211250 3.147164 34 H 3.246937 4.988272 1.938007 8.134160 4.363424 35 H 5.105911 6.106412 3.316769 10.932313 6.143113 36 H 6.937404 8.959965 3.347604 7.717570 8.244906 37 H 6.873928 9.084543 4.065367 5.634830 8.089718 38 H 8.036530 10.276300 5.828170 3.489840 9.088354 39 H 6.612123 8.655793 4.887892 3.492754 7.471086 40 H 5.152357 7.216004 2.524642 5.646796 6.236282 41 H 4.136736 4.399828 4.942386 10.693282 4.476016 42 H 7.042095 6.038781 8.286361 14.894303 6.981593 43 H 6.665463 5.967932 7.441369 14.662561 6.889505 44 H 3.260261 3.972104 4.039212 10.879008 4.124449 45 H 2.515594 4.194347 2.734772 9.116703 3.750692 46 H 5.640260 6.899333 3.003172 9.652925 6.634587 47 H 6.653112 7.873731 3.486211 10.574183 7.728583 48 H 6.077362 6.861596 4.185591 11.333107 6.940657 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342405 1.553596 0.000000 14 C 4.761224 2.549913 1.563998 0.000000 15 C 5.837090 3.921434 2.559830 1.535487 0.000000 16 C 5.440852 2.967373 2.521404 1.506382 2.487597 17 C 7.217630 4.773388 4.810861 3.917140 4.684913 18 C 6.661499 4.353947 4.257711 3.669280 4.360464 19 C 10.318058 8.893406 8.893363 8.911168 9.277908 20 C 7.362430 5.317650 5.263310 4.931990 5.495737 21 C 8.331446 6.337337 6.493723 6.138067 6.787777 22 C 9.200932 7.409543 7.556349 7.334690 7.902978 23 C 9.203157 7.604117 7.591229 7.529404 7.943149 24 C 8.334760 6.780048 6.573044 6.590077 6.879379 25 C 7.371513 5.594223 5.324939 5.230496 5.568366 26 C 3.217788 2.512148 1.526221 2.538042 3.004380 27 C 3.596480 3.566514 2.532741 3.629390 3.683225 28 C 4.231182 4.701390 3.806287 4.779455 4.687041 29 C 4.541365 5.062994 4.350544 5.133894 5.128804 30 C 4.241814 4.382732 3.848984 4.427811 4.661927 31 C 3.585107 3.107799 2.563065 3.125053 3.627298 32 H 3.130872 4.459244 5.201441 6.632921 7.612509 33 H 1.080514 2.856852 3.532185 4.814577 5.835236 34 H 4.351479 2.648776 1.924645 2.495968 3.085116 35 H 4.879929 2.752058 2.166741 1.092269 2.154950 36 H 8.142231 5.731517 5.869893 4.953885 5.684887 37 H 8.570668 6.485491 6.781881 6.303513 7.067800 38 H 10.029236 8.261981 8.512825 8.264398 8.883793 39 H 8.587132 7.243808 6.918271 7.065661 7.216575 40 H 6.837661 5.128041 4.621431 4.608467 4.789193 41 H 3.895104 3.805282 2.724304 3.871278 3.833730 42 H 5.364990 6.107469 5.433378 6.185759 6.097094 43 H 4.901151 5.065834 4.698200 5.102202 5.375209 44 H 2.739433 1.090525 2.189886 2.811055 4.229421 45 H 3.310245 1.090397 2.180606 2.759723 4.196316 46 H 6.014026 4.218064 2.779560 2.168798 1.091947 47 H 6.795766 4.716551 3.511110 2.172222 1.092441 48 H 5.800328 4.242884 2.824218 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596482 2.537592 1.474753 4.228313 0.000000 21 C 4.717080 3.035116 2.503618 3.719899 1.400048 22 C 5.973008 4.411857 3.775560 2.453673 2.420809 23 C 6.316786 5.203122 4.267288 1.435701 2.792613 24 C 5.538081 4.939007 3.764650 2.454370 2.420719 25 C 4.155349 3.756385 2.486705 3.720909 1.399620 26 C 3.866604 6.243160 5.750360 10.265582 6.752703 27 C 4.883018 7.242769 6.558775 10.508374 7.369652 28 C 6.138802 8.536364 7.912791 11.845054 8.751329 29 C 6.585609 8.990818 8.553178 12.888430 9.542916 30 C 5.873509 8.211969 7.955601 12.700149 9.081657 31 C 4.526807 6.845979 6.597999 11.456122 7.748365 32 H 6.799632 7.999907 7.096267 8.866409 7.171538 33 H 5.699190 7.612346 7.191514 11.226133 8.044351 34 H 2.462904 4.205593 3.185712 7.077228 3.780438 35 H 2.119920 4.266232 4.328772 9.791503 5.699081 36 H 3.490188 1.079737 2.208316 6.610865 2.939434 37 H 4.822909 2.753831 2.728976 4.585131 2.160759 38 H 6.860109 5.077924 4.649085 2.674429 3.403839 39 H 6.179642 5.875498 4.633400 2.675656 3.403792 40 H 3.777278 4.022335 2.685851 4.594619 2.150442 41 H 4.905384 7.146767 6.288542 9.751876 6.912500 42 H 7.650976 10.058724 9.631164 13.907530 10.615003 43 H 6.516481 8.769540 8.653841 13.590470 9.854894 44 H 3.359463 5.097884 4.953240 9.791472 6.061258 45 H 2.575745 3.926614 3.505844 8.032510 4.421611 46 H 2.771994 4.808292 4.204380 8.591987 5.104575 47 H 2.697890 4.501964 4.416676 9.466656 5.610894 48 H 3.440269 5.717015 5.413289 10.251243 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788416 2.425798 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008361 9.045987 9.003604 7.910641 6.707502 27 C 8.683854 9.587452 9.346242 8.140966 7.064485 28 C 10.067072 10.970977 10.707349 9.482130 8.429809 29 C 10.820946 11.824518 11.687961 10.518376 9.384639 30 C 10.294391 11.398294 11.424171 10.348665 9.125614 31 C 8.937411 10.065555 10.151212 9.126065 7.870822 32 H 7.926409 8.358548 8.084643 7.338315 6.851620 33 H 9.043184 9.999642 10.059136 9.171722 8.125509 34 H 5.098511 5.984113 5.823887 4.714530 3.533822 35 H 6.793261 8.061604 8.386628 7.535246 6.162739 36 H 2.942362 4.261483 5.271866 5.280232 4.280301 37 H 1.084486 2.133641 3.385884 3.872654 3.401378 38 H 2.147263 1.083897 2.156817 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245470 9.034165 8.660975 7.402985 6.428284 42 H 11.899070 12.891565 12.727150 11.538005 10.426091 43 H 11.020415 12.176478 12.285885 11.256884 10.001148 44 H 6.998463 8.151109 8.472229 7.719723 6.495232 45 H 5.339934 6.428675 6.725862 6.025077 4.851156 46 H 6.463409 7.450199 7.320499 6.160239 4.928943 47 H 6.816549 7.973409 8.115819 7.142598 5.826650 48 H 7.844929 8.947021 8.939313 7.825654 6.543507 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824751 2.428694 1.385056 0.000000 30 C 2.442838 2.786048 2.381185 1.390393 0.000000 31 C 1.394814 2.379017 2.720870 2.393843 1.384227 32 H 5.571928 5.508107 6.292147 7.062015 7.112945 33 H 3.039529 3.519130 3.894135 3.886080 3.446350 34 H 3.197162 3.608521 4.993061 5.876729 5.635445 35 H 2.757157 4.038914 4.997536 5.053991 4.097911 36 H 7.296655 8.317845 9.606331 10.030245 9.206816 37 H 8.305349 9.121390 10.489977 11.129269 10.478430 38 H 10.017168 10.603357 11.987664 12.810976 12.339037 39 H 8.138896 8.185059 9.473550 10.602777 10.574527 40 H 5.903079 6.145406 7.489188 8.493120 8.325150 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404380 2.147171 1.083163 2.162535 43 H 3.409882 3.868970 3.377844 2.162527 1.083423 44 H 2.748593 3.987457 4.922239 4.980815 4.053171 45 H 3.461189 4.469655 5.690323 6.120459 5.429147 46 H 3.332324 3.678830 4.772548 5.478604 5.250854 47 H 4.011289 4.743920 5.668846 5.992914 5.429118 48 H 2.669420 3.206011 3.958362 4.274033 3.879771 31 32 33 34 35 31 C 0.000000 32 H 6.416045 0.000000 33 H 2.987718 4.161770 0.000000 34 H 4.435534 4.999011 4.917528 0.000000 35 H 2.822270 7.126006 4.727905 3.497603 0.000000 36 H 7.843305 8.811918 8.542813 5.245357 5.211416 37 H 9.099585 8.383359 9.217154 5.628642 6.805497 38 H 10.991818 9.103663 10.832780 7.004668 8.928702 39 H 9.428042 7.388009 9.449338 5.000140 8.073213 40 H 7.128128 6.501682 7.550452 2.758997 5.623693 41 H 3.366857 5.163862 4.095611 3.167661 4.521623 42 H 3.386798 7.822820 4.648209 6.929940 6.061541 43 H 2.135388 7.906573 3.970871 6.557124 4.570440 44 H 2.817151 5.159679 2.705629 3.630499 2.567515 45 H 4.112121 4.598799 3.800768 2.535806 3.068473 46 H 4.260287 7.381352 6.168764 2.655975 3.061227 47 H 4.435394 8.581556 6.759760 3.899546 2.514255 48 H 3.079935 7.835907 5.637810 3.749938 2.474155 36 37 38 39 40 36 H 0.000000 37 H 2.336718 0.000000 38 H 4.727135 2.458309 0.000000 39 H 6.290717 4.956591 4.301984 0.000000 40 H 4.746257 4.297257 4.956165 2.472960 0.000000 41 H 8.222495 8.794595 10.072367 7.344540 5.464505 42 H 11.094235 12.212364 13.882474 11.581789 9.514935 43 H 9.715165 11.120583 13.085352 11.535291 9.242387 44 H 5.988228 7.000897 8.947537 8.244580 6.076750 45 H 4.832400 5.443970 7.240863 6.600393 4.560043 46 H 5.819308 6.901123 8.477547 6.381350 4.040921 47 H 5.394064 7.007718 8.907871 7.553426 5.155226 48 H 6.714876 8.126436 9.937837 8.087023 5.700772 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469874 5.977593 4.533249 0.000000 45 H 4.538864 7.175537 6.084903 1.772508 0.000000 46 H 3.518119 6.438970 6.085581 4.762009 4.407700 47 H 4.912444 6.912945 6.010028 4.911744 4.850897 48 H 3.563384 5.175734 4.578574 4.426073 4.754458 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774202 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415368616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990833464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000069 0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000001039 0.000001355 0.000001187 2 9 0.000000120 0.000001576 0.000001822 3 9 -0.000001913 0.000000342 0.000000284 4 8 -0.000000799 0.000001245 -0.000001089 5 7 0.000001709 -0.000001477 0.000001406 6 7 0.000000739 -0.000002988 -0.000001299 7 7 0.000001808 -0.000002839 -0.000001335 8 7 0.000000815 -0.000000420 0.000000462 9 7 0.000000172 -0.000003350 -0.000001281 10 6 0.000000162 0.000001332 0.000001180 11 6 0.000001631 0.000001408 -0.000000115 12 6 0.000001347 0.000002213 0.000000642 13 6 0.000001488 -0.000001694 0.000000754 14 6 -0.000000010 0.000001736 0.000000027 15 6 -0.000001454 0.000000695 -0.000000173 16 6 -0.000002156 0.000000278 -0.000000059 17 6 0.000000543 -0.000000026 0.000001072 18 6 -0.000000596 0.000000694 0.000000339 19 6 -0.000000899 -0.000001486 -0.000002314 20 6 -0.000000164 -0.000000460 -0.000000803 21 6 0.000000383 -0.000000626 0.000000021 22 6 -0.000000225 -0.000001148 -0.000000441 23 6 0.000000502 -0.000002294 -0.000000907 24 6 -0.000000408 -0.000001673 -0.000001088 25 6 -0.000001005 -0.000000693 -0.000000701 26 6 -0.000000236 0.000001100 -0.000000059 27 6 -0.000001244 0.000000471 0.000000533 28 6 0.000000744 0.000000160 -0.000001947 29 6 -0.000000675 0.000000962 0.000001129 30 6 -0.000000459 0.000001440 0.000000954 31 6 0.000000588 0.000000864 0.000000053 32 1 0.000001514 -0.000002150 -0.000000248 33 1 0.000001264 -0.000000041 0.000000683 34 1 -0.000000862 -0.000000498 0.000000010 35 1 0.000000194 0.000001702 0.000000467 36 1 -0.000000087 0.000000836 0.000000524 37 1 0.000000590 -0.000000327 -0.000000098 38 1 0.000000569 -0.000001424 -0.000000734 39 1 -0.000000911 -0.000001893 -0.000001438 40 1 -0.000000756 -0.000000872 -0.000000922 41 1 -0.000000718 -0.000000220 -0.000000401 42 1 -0.000000398 0.000001147 0.000000239 43 1 0.000000139 0.000001822 0.000001175 44 1 0.000000918 0.000000787 0.000001255 45 1 0.000001023 -0.000000135 0.000000298 46 1 -0.000001333 0.000000951 0.000000026 47 1 -0.000001324 0.000001839 0.000000485 48 1 -0.000001371 0.000001781 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003350 RMS 0.000001134 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 0.000001611 RMS 0.000000390 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.86D-10 DEPred=-2.79D-10 R= 6.69D-01 Trust test= 6.69D-01 RLast= 2.31D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00181 0.00285 0.00323 0.00439 0.00789 Eigenvalues --- 0.00905 0.01110 0.01307 0.01582 0.01635 Eigenvalues --- 0.01797 0.01862 0.02029 0.02099 0.02107 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02216 0.02218 0.02223 0.02233 0.02243 Eigenvalues --- 0.02251 0.02269 0.02275 0.02287 0.02428 Eigenvalues --- 0.02446 0.02499 0.02647 0.02981 0.04298 Eigenvalues --- 0.04507 0.04933 0.05156 0.05458 0.05517 Eigenvalues --- 0.05565 0.05627 0.05946 0.06480 0.06630 Eigenvalues --- 0.07235 0.08321 0.08426 0.09522 0.12702 Eigenvalues --- 0.15247 0.15691 0.15887 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16017 0.16064 0.16234 0.17031 0.17962 Eigenvalues --- 0.18687 0.19444 0.20441 0.22012 0.22335 Eigenvalues --- 0.22596 0.22940 0.23411 0.23449 0.23846 Eigenvalues --- 0.24119 0.24686 0.24812 0.24948 0.24988 Eigenvalues --- 0.25035 0.25238 0.25565 0.25908 0.26547 Eigenvalues --- 0.27680 0.28908 0.29325 0.30111 0.30444 Eigenvalues --- 0.31089 0.32924 0.34455 0.34540 0.34588 Eigenvalues --- 0.34662 0.34726 0.34824 0.35093 0.35398 Eigenvalues --- 0.35454 0.35504 0.35546 0.35578 0.35605 Eigenvalues --- 0.35642 0.35880 0.35915 0.36080 0.36537 Eigenvalues --- 0.39467 0.40153 0.40343 0.42100 0.42603 Eigenvalues --- 0.43140 0.44021 0.45831 0.46075 0.46661 Eigenvalues --- 0.46765 0.47046 0.47174 0.47320 0.47786 Eigenvalues --- 0.48161 0.48300 0.49403 0.51793 0.52670 Eigenvalues --- 0.53008 0.53734 0.54066 0.56337 0.59762 Eigenvalues --- 0.64824 0.67786 1.28597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.08007606D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.77171 0.34147 -0.09666 -0.02217 0.00565 Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.312679D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926072 6.673620 2 9 0 -2.014891 10.809256 2.836316 3 9 0 2.403636 9.481360 -0.007252 4 8 0 1.073346 8.394765 4.462059 5 7 0 1.118614 11.163864 5.087818 6 7 0 2.143143 10.900722 5.930141 7 7 0 2.713720 12.533332 4.472670 8 7 0 -0.509809 7.358233 6.485059 9 7 0 3.787461 4.284780 11.983442 10 6 0 3.070788 11.746459 5.522172 11 6 0 1.479472 12.132370 4.227439 12 6 0 -0.105672 10.394832 5.142205 13 6 0 -0.065301 9.168627 4.189077 14 6 0 -1.364246 8.316310 4.369033 15 6 0 -1.369508 7.100380 3.431371 16 6 0 -1.497250 7.857248 5.797586 17 6 0 -2.208354 7.236499 8.038570 18 6 0 -0.889733 7.008639 7.764392 19 6 0 2.997261 4.747726 11.272028 20 6 0 0.110876 6.432108 8.681610 21 6 0 -0.107471 6.402862 10.064218 22 6 0 0.833246 5.848475 10.917202 23 6 0 2.017923 5.320048 10.391927 24 6 0 2.251908 5.352295 9.013074 25 6 0 1.301907 5.905491 8.168721 26 6 0 0.057835 9.654016 2.747345 27 6 0 1.183301 9.331069 1.991490 28 6 0 1.306184 9.807592 0.696429 29 6 0 0.343057 10.607171 0.103606 30 6 0 -0.785400 10.935786 0.846431 31 6 0 -0.906471 10.458240 2.140020 32 1 0 4.037317 11.802106 6.002462 33 1 0 0.820242 12.509054 3.458650 34 1 0 0.916360 7.957473 5.317658 35 1 0 -2.220432 8.951935 4.132432 36 1 0 -2.756608 7.022896 8.943901 37 1 0 -1.010537 6.831335 10.484922 38 1 0 0.658954 5.831197 11.986855 39 1 0 3.171138 4.943702 8.609230 40 1 0 1.477217 5.927223 7.099647 41 1 0 1.959089 8.713583 2.423683 42 1 0 0.474356 10.962716 -0.911082 43 1 0 -1.570821 11.558033 0.434450 44 1 0 -0.945007 11.045707 4.894978 45 1 0 -0.214952 10.059211 6.173894 46 1 0 -0.487575 6.482528 3.612482 47 1 0 -2.263700 6.495433 3.598361 48 1 0 -1.361883 7.422252 2.387615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898222 0.000000 3 F 8.727363 5.419646 0.000000 4 O 4.651718 4.243821 4.788016 0.000000 5 N 5.467721 3.874772 5.517412 2.839284 0.000000 6 N 5.980967 5.183567 6.110244 3.095085 1.352188 7 N 7.656848 5.292433 5.429584 4.451817 2.190482 8 N 2.553376 5.242914 7.426030 2.770074 4.368852 9 N 9.349630 12.645394 13.141390 8.990528 10.099216 10 C 7.258080 5.827204 6.012512 4.043200 2.083043 11 C 6.608452 3.987031 5.080801 3.766918 1.344795 12 C 4.095294 3.022249 5.800687 2.419287 1.446805 13 C 4.035222 2.884879 4.878793 1.403531 2.488043 14 C 2.848384 2.997889 5.891192 2.440628 3.845752 15 C 3.718430 3.811347 5.632922 2.950472 5.044449 16 C 1.733992 4.213244 7.179888 2.946273 4.275538 17 C 1.718385 6.313911 9.541756 4.990248 5.932946 18 C 2.539958 6.324287 8.795401 4.084168 5.335110 19 C 8.192656 11.533649 12.246707 7.961032 9.107173 20 C 3.986524 7.605640 9.489521 4.752156 6.026640 21 C 4.705037 8.677392 10.826694 6.061864 6.995354 22 C 6.079278 9.900604 11.619280 6.943351 7.894081 23 C 6.761467 10.172623 11.207507 6.746069 7.943080 24 C 6.292608 9.280966 9.921616 5.599765 7.103965 25 C 4.975592 7.967597 8.991506 4.470802 6.097216 26 C 5.263410 2.374592 3.622209 2.357375 2.980387 27 C 6.428863 3.623148 2.346651 2.644327 3.598690 28 C 7.598823 4.075780 1.343873 4.028680 4.599886 29 C 7.840702 3.615033 2.350686 4.942082 5.074817 30 C 6.919827 2.342499 3.607504 4.794215 4.654745 31 C 5.596001 1.355225 4.064711 3.683676 3.645324 32 H 8.055228 6.902134 6.646160 4.771576 3.124541 33 H 6.773009 3.363716 4.866882 4.242436 2.133717 34 H 4.137103 4.783508 5.734883 0.973611 3.220974 35 H 2.847015 2.274160 6.228906 3.356794 4.117598 36 H 2.454660 7.224213 10.620513 6.052891 6.858158 37 H 4.432949 8.679502 11.347463 6.562146 7.241051 38 H 6.778577 10.754667 12.658048 7.960286 8.731857 39 H 7.115233 9.727598 9.768478 5.788748 7.436640 40 H 4.914432 7.362408 7.999884 3.634384 5.621251 41 H 6.572392 4.511610 2.587769 2.245253 3.715897 42 H 8.874975 4.501432 2.594889 5.985299 6.036748 43 H 7.357880 2.554766 4.505994 5.763638 5.389087 44 H 4.133552 2.332091 6.139418 3.359861 2.075976 45 H 3.537305 3.865459 6.737765 2.713019 2.044069 46 H 4.210344 4.653568 5.518566 2.610537 5.164432 47 H 3.469078 4.387675 6.610615 3.935647 5.954224 48 H 4.613162 3.478440 4.914717 3.343567 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420474 0.000000 9 N 9.116848 11.207284 7.625278 0.000000 10 C 1.319937 1.359457 5.744941 9.896377 0.000000 11 C 2.203772 1.320711 5.643267 11.272403 2.087475 12 C 2.435968 3.601448 3.344774 9.964524 3.472920 13 C 3.302830 4.373170 2.957473 9.972355 4.272869 14 C 4.627961 5.867181 2.474983 10.038553 5.724088 15 C 5.746753 6.875610 3.182857 10.375927 6.758234 16 C 4.746870 6.430663 1.302564 8.885691 6.005729 17 C 6.066921 8.062189 2.305053 7.760442 7.385210 18 C 5.264136 7.371739 1.379584 6.862648 6.569643 19 C 8.192963 10.340567 6.483006 1.159674 9.058063 20 C 5.627540 7.855883 2.463289 5.387986 6.854593 21 C 6.510499 8.763971 3.726257 4.831168 7.699710 22 C 7.218851 9.473937 4.871043 3.508475 8.300551 23 C 7.146128 9.356987 5.080084 2.595374 8.131531 24 C 6.348334 8.508573 4.247556 3.510071 7.330913 25 C 5.538164 7.718956 2.868361 4.832885 6.652072 26 C 4.004120 4.280295 4.423046 11.315665 4.599551 27 C 4.347192 4.330464 5.191422 11.492858 4.675728 28 C 5.411763 4.865265 6.542586 12.808389 5.491887 29 C 6.105326 5.330935 7.211513 13.891258 6.172468 30 C 5.867002 5.286360 6.683484 13.754271 6.114731 31 C 4.884768 4.780485 5.352265 12.531463 5.377458 32 H 2.098956 2.151015 6.376305 9.609617 1.080719 33 H 3.231883 2.148042 6.120387 12.211271 3.147163 34 H 3.246975 4.988285 1.938007 8.134161 4.363462 35 H 5.105910 6.106391 3.316770 10.932313 6.143106 36 H 6.937424 8.959983 3.347605 7.717573 8.244927 37 H 6.873983 9.084604 4.065372 5.634829 8.089780 38 H 8.036584 10.276363 5.828173 3.489839 9.088420 39 H 6.612139 8.655798 4.887887 3.492755 7.471111 40 H 5.152368 7.215998 2.524636 5.646795 6.236297 41 H 4.136750 4.399806 4.942388 10.693279 4.476030 42 H 7.042089 6.038739 8.286361 14.894302 6.981581 43 H 6.665449 5.967891 7.441366 14.662558 6.889482 44 H 3.260254 3.972109 4.039210 10.879003 4.124444 45 H 2.515586 4.194348 2.734784 9.116700 3.750685 46 H 5.640271 6.899307 3.003173 9.652927 6.634593 47 H 6.653123 7.873713 3.486199 10.574173 7.728589 48 H 6.077372 6.861569 4.185592 11.333110 6.940662 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342389 1.553596 0.000000 14 C 4.761207 2.549913 1.563997 0.000000 15 C 5.837065 3.921434 2.559828 1.535488 0.000000 16 C 5.440855 2.967380 2.521408 1.506384 2.487597 17 C 7.217640 4.773391 4.810862 3.917143 4.684920 18 C 6.661515 4.353954 4.257712 3.669282 4.360467 19 C 10.318086 8.893409 8.893360 8.911166 9.277907 20 C 7.362451 5.317655 5.263309 4.931990 5.495738 21 C 8.331485 6.337353 6.493729 6.138070 6.787778 22 C 9.200972 7.409556 7.556353 7.334692 7.902978 23 C 9.203183 7.604122 7.591227 7.529403 7.943149 24 C 8.334769 6.780043 6.573035 6.590073 6.879379 25 C 7.371517 5.594216 5.324930 5.230492 5.568366 26 C 3.217758 2.512150 1.526222 2.538039 3.004372 27 C 3.596452 3.566518 2.532742 3.629386 3.683214 28 C 4.231152 4.701395 3.806289 4.779450 4.687028 29 C 4.541329 5.062996 4.350545 5.133887 5.128789 30 C 4.241777 4.382732 3.848984 4.427804 4.661914 31 C 3.585073 3.107799 2.563065 3.125047 3.627287 32 H 3.130872 4.459240 5.201447 6.632929 7.612522 33 H 1.080514 2.856853 3.532161 4.814549 5.835195 34 H 4.351486 2.648782 1.924642 2.495960 3.085106 35 H 4.879905 2.752054 2.166738 1.092269 2.154950 36 H 8.142242 5.731518 5.869893 4.953888 5.684895 37 H 8.570719 6.485516 6.781893 6.303519 7.067802 38 H 10.029285 8.262000 8.512833 8.264401 8.883793 39 H 8.587129 7.243795 6.918257 7.065654 7.216575 40 H 6.837648 5.128026 4.621416 4.608460 4.789196 41 H 3.895082 3.805285 2.724304 3.871275 3.833721 42 H 5.364954 6.107471 5.433378 6.185753 6.097079 43 H 4.901113 5.065833 4.698199 5.102194 5.375196 44 H 2.739442 1.090524 2.189888 2.811048 4.229415 45 H 3.310249 1.090397 2.180604 2.759729 4.196321 46 H 6.013996 4.218059 2.779551 2.168796 1.091947 47 H 6.795744 4.716551 3.511107 2.172222 1.092441 48 H 5.800298 4.242884 2.824220 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596482 2.537592 1.474752 4.228313 0.000000 21 C 4.717083 3.035113 2.503618 3.719898 1.400049 22 C 5.973010 4.411855 3.775560 2.453673 2.420810 23 C 6.316787 5.203123 4.267288 1.435700 2.792614 24 C 5.538080 4.939009 3.764650 2.454370 2.420719 25 C 4.155347 3.756388 2.486705 3.720909 1.399620 26 C 3.866605 6.243161 5.750362 10.265580 6.752703 27 C 4.883019 7.242771 6.558777 10.508371 7.369652 28 C 6.138802 8.536365 7.912793 11.845053 8.751329 29 C 6.585607 8.990817 8.553178 12.888427 9.542914 30 C 5.873506 8.211966 7.955599 12.700146 9.081655 31 C 4.526806 6.845977 6.597999 11.456119 7.748363 32 H 6.799655 7.999932 7.096305 8.866472 7.171586 33 H 5.699183 7.612351 7.191522 11.226153 8.044363 34 H 2.462902 4.205592 3.185713 7.077228 3.780438 35 H 2.119922 4.266237 4.328775 9.791503 5.699082 36 H 3.490189 1.079737 2.208318 6.610869 2.939437 37 H 4.822914 2.753826 2.728976 4.585130 2.160760 38 H 6.860112 5.077921 4.649085 2.674429 3.403840 39 H 6.179639 5.875501 4.633400 2.675656 3.403792 40 H 3.777276 4.022340 2.685852 4.594617 2.150443 41 H 4.905386 7.146769 6.288544 9.751873 6.912501 42 H 7.650973 10.058722 9.631163 13.907527 10.615001 43 H 6.516476 8.769535 8.653838 13.590466 9.854890 44 H 3.359457 5.097870 4.953232 9.791466 6.061251 45 H 2.575760 3.926623 3.505853 8.032506 4.421615 46 H 2.771999 4.808306 4.204388 8.591988 5.104581 47 H 2.697884 4.501967 4.416671 9.466645 5.610886 48 H 3.440269 5.717020 5.413293 10.251245 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008368 9.045992 9.003602 7.910633 6.707493 27 C 8.683860 9.587457 9.346241 8.140958 7.064477 28 C 10.067079 10.970984 10.707348 9.482122 8.429802 29 C 10.820951 11.824523 11.687960 10.518367 9.384630 30 C 10.294396 11.398298 11.424169 10.348655 9.125605 31 C 8.937416 10.065559 10.151210 9.126056 7.870812 32 H 7.926472 8.358616 8.084703 7.338360 6.851658 33 H 9.043216 9.999674 10.059154 9.171722 8.125504 34 H 5.098517 5.984119 5.823887 4.714524 3.533814 35 H 6.793266 8.061608 8.386628 7.535243 6.162736 36 H 2.942360 4.261483 5.271871 5.280239 4.280309 37 H 1.084486 2.133640 3.385884 3.872653 3.401378 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142869 1.083571 41 H 8.245476 9.034170 8.660973 7.402977 6.428276 42 H 11.899076 12.891569 12.727149 11.537997 10.426082 43 H 11.020418 12.176481 12.285882 11.256875 10.001137 44 H 6.998466 8.151110 8.472224 7.719710 6.495217 45 H 5.339950 6.428685 6.725861 6.025064 4.851143 46 H 6.463414 7.450203 7.320503 6.160242 4.928948 47 H 6.816540 7.973398 8.115810 7.142590 5.826644 48 H 7.844931 8.947024 8.939316 7.825658 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428694 1.385056 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379017 2.720871 2.393843 1.384226 32 H 5.571926 5.508115 6.292150 7.062007 7.112930 33 H 3.039484 3.519085 3.894085 3.886025 3.446294 34 H 3.197159 3.608520 4.993061 5.876727 5.635442 35 H 2.757151 4.038907 4.997528 5.053981 4.097900 36 H 7.296656 8.317846 9.606331 10.030243 9.206812 37 H 8.305362 9.121402 10.489990 11.129280 10.478441 38 H 10.017176 10.603365 11.987674 12.810984 12.339045 39 H 8.138883 8.185046 9.473537 10.602762 10.574513 40 H 5.903064 6.145390 7.489173 8.493105 8.325134 41 H 2.145679 1.081631 2.146287 3.402939 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868971 3.377845 2.162528 1.083423 44 H 2.748604 3.987471 4.922256 4.980831 4.053183 45 H 3.461190 4.469654 5.690324 6.120461 5.429149 46 H 3.332306 3.678808 4.772524 5.478580 5.250833 47 H 4.011284 4.743910 5.668834 5.992903 5.429109 48 H 2.669414 3.206004 3.958350 4.274017 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416032 0.000000 33 H 2.987668 4.161770 0.000000 34 H 4.435530 4.999053 4.917523 0.000000 35 H 2.822260 7.126002 4.727872 3.497595 0.000000 36 H 7.843302 8.811942 8.542819 5.245356 5.211421 37 H 9.099596 8.383427 9.217198 5.628653 6.805506 38 H 10.991826 9.103738 10.832823 7.004676 8.928708 39 H 9.428028 7.388045 9.449325 5.000129 8.073208 40 H 7.128112 6.501706 7.550429 2.758979 5.623687 41 H 3.366856 5.163881 4.095574 3.167661 4.521617 42 H 3.386798 7.822810 4.648156 6.929939 6.061530 43 H 2.135387 7.906551 3.970820 6.557120 4.570428 44 H 2.817162 5.159672 2.705647 3.630500 2.567502 45 H 4.112124 4.598789 3.800777 2.535805 3.068481 46 H 4.260270 7.381366 6.168716 2.655960 3.061226 47 H 4.435388 8.581568 6.759723 3.899529 2.514260 48 H 3.079922 7.835917 5.637759 3.749934 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336708 0.000000 38 H 4.727132 2.458308 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297258 4.956165 2.472958 0.000000 41 H 8.222497 8.794607 10.072375 7.344526 5.464489 42 H 11.094232 12.212375 13.882483 11.581775 9.514920 43 H 9.715159 11.120593 13.085358 11.535276 9.242371 44 H 5.988212 7.000907 8.947543 8.244561 6.076728 45 H 4.832407 5.443997 7.240879 6.600372 4.560020 46 H 5.819324 6.901129 8.477551 6.381353 4.040927 47 H 5.394069 7.007708 8.907859 7.553420 5.155224 48 H 6.714881 8.126439 9.937839 8.087026 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519446 0.000000 44 H 4.469885 5.977609 4.533259 0.000000 45 H 4.538860 7.175538 6.084905 1.772507 0.000000 46 H 3.518098 6.438946 6.085561 4.762000 4.407699 47 H 4.912434 6.912933 6.010019 4.911738 4.850903 48 H 3.563382 5.175718 4.578557 4.426069 4.754463 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418864027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994327955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000032 -0.000001 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 5.00D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3640 3483. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 4 cycles NFock= 4 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 0.000000603 0.000001183 0.000000806 2 9 0.000000075 0.000001831 0.000001526 3 9 -0.000001752 0.000000286 0.000000117 4 8 -0.000001104 0.000000627 -0.000000090 5 7 0.000001625 -0.000001527 0.000000680 6 7 0.000000059 -0.000000136 0.000000034 7 7 0.000001128 -0.000000417 0.000000990 8 7 0.000000533 -0.000000113 0.000000233 9 7 -0.000000171 -0.000003075 -0.000001652 10 6 0.000002446 -0.000001841 -0.000001017 11 6 0.000001999 0.000000123 -0.000000081 12 6 0.000000675 0.000000957 0.000000468 13 6 0.000000932 -0.000000545 0.000000020 14 6 -0.000000675 0.000000812 0.000000494 15 6 -0.000000812 0.000000933 0.000000149 16 6 -0.000000932 0.000001060 0.000000097 17 6 0.000000212 0.000000463 0.000000834 18 6 -0.000000332 0.000000473 -0.000000259 19 6 -0.000000098 -0.000002068 -0.000001519 20 6 0.000000099 -0.000000750 -0.000000394 21 6 0.000000404 -0.000000556 -0.000000241 22 6 0.000000146 -0.000001300 -0.000000597 23 6 -0.000000189 -0.000001873 -0.000001231 24 6 -0.000000252 -0.000001707 -0.000000958 25 6 -0.000001174 -0.000000761 -0.000000653 26 6 -0.000000508 0.000000759 0.000000340 27 6 -0.000000985 0.000000529 0.000000250 28 6 0.000000284 0.000000250 -0.000001144 29 6 -0.000000551 0.000000989 0.000000951 30 6 -0.000000314 0.000001513 0.000000620 31 6 0.000000539 0.000000737 0.000000442 32 1 0.000001618 -0.000001895 -0.000000339 33 1 0.000001176 -0.000000111 0.000000554 34 1 -0.000000281 -0.000000403 -0.000000188 35 1 0.000000000 0.000001473 0.000000689 36 1 0.000000098 0.000000836 0.000000534 37 1 0.000000474 -0.000000283 -0.000000101 38 1 0.000000556 -0.000001454 -0.000000706 39 1 -0.000000922 -0.000001901 -0.000001430 40 1 -0.000000809 -0.000000784 -0.000000949 41 1 -0.000000709 -0.000000230 -0.000000520 42 1 -0.000000559 0.000001161 0.000000336 43 1 0.000000144 0.000001840 0.000001038 44 1 0.000000874 0.000000883 0.000000871 45 1 0.000001135 -0.000000089 0.000000352 46 1 -0.000001710 0.000000881 -0.000000154 47 1 -0.000001574 0.000001598 0.000000423 48 1 -0.000001418 0.000001621 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000000972 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 0.000000906 RMS 0.000000179 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.97D-10 DEPred=-1.31D-10 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.20D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00194 0.00271 0.00315 0.00439 0.00788 Eigenvalues --- 0.00901 0.01092 0.01301 0.01544 0.01635 Eigenvalues --- 0.01798 0.01867 0.02012 0.02101 0.02106 Eigenvalues --- 0.02155 0.02164 0.02191 0.02193 0.02202 Eigenvalues --- 0.02217 0.02218 0.02225 0.02233 0.02243 Eigenvalues --- 0.02252 0.02270 0.02276 0.02287 0.02417 Eigenvalues --- 0.02460 0.02495 0.02669 0.03166 0.04327 Eigenvalues --- 0.04709 0.04929 0.05194 0.05479 0.05564 Eigenvalues --- 0.05633 0.05943 0.06249 0.06538 0.06853 Eigenvalues --- 0.07493 0.08314 0.08407 0.09497 0.12701 Eigenvalues --- 0.15412 0.15659 0.15872 0.15987 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16018 0.16060 0.16374 0.17042 0.18167 Eigenvalues --- 0.18813 0.19528 0.20388 0.22004 0.22214 Eigenvalues --- 0.22621 0.22948 0.23315 0.23442 0.23905 Eigenvalues --- 0.24344 0.24701 0.24792 0.24899 0.24989 Eigenvalues --- 0.25054 0.25156 0.25547 0.25912 0.26557 Eigenvalues --- 0.27444 0.28834 0.29362 0.30126 0.30472 Eigenvalues --- 0.31277 0.32955 0.34389 0.34564 0.34600 Eigenvalues --- 0.34645 0.34807 0.34986 0.35092 0.35386 Eigenvalues --- 0.35457 0.35504 0.35561 0.35590 0.35612 Eigenvalues --- 0.35687 0.35880 0.35946 0.36082 0.36532 Eigenvalues --- 0.39412 0.40174 0.40546 0.42135 0.42588 Eigenvalues --- 0.43094 0.43878 0.45755 0.45876 0.46724 Eigenvalues --- 0.46746 0.47047 0.47219 0.47462 0.47790 Eigenvalues --- 0.48024 0.48318 0.49740 0.51625 0.52591 Eigenvalues --- 0.53063 0.53569 0.54077 0.56082 0.59614 Eigenvalues --- 0.64513 0.67678 1.28541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.81347322D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.93313 0.11116 -0.08130 0.02774 0.00926 Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 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0.00000 0.00000 -0.01462 D70 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83219 0.00000 0.00000 0.00001 0.00000 2.83219 D74 -0.30761 0.00000 0.00000 0.00001 0.00000 -0.30761 D75 -0.32106 0.00000 0.00000 0.00001 0.00000 -0.32106 D76 2.82232 0.00000 0.00000 0.00001 0.00000 2.82233 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D82 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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 0.000016 0.000004 NO Predicted change in Energy=-3.035752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926065 6.673615 2 9 0 -2.014889 10.809261 2.836325 3 9 0 2.403618 9.481356 -0.007269 4 8 0 1.073348 8.394768 4.462059 5 7 0 1.118619 11.163855 5.087825 6 7 0 2.143129 10.900716 5.930171 7 7 0 2.713743 12.533311 4.472698 8 7 0 -0.509808 7.358235 6.485056 9 7 0 3.787465 4.284794 11.983443 10 6 0 3.070788 11.746442 5.522211 11 6 0 1.479499 12.132350 4.227442 12 6 0 -0.105674 10.394833 5.142199 13 6 0 -0.065300 9.168626 4.189073 14 6 0 -1.364245 8.316309 4.369029 15 6 0 -1.369508 7.100380 3.431367 16 6 0 -1.497250 7.857247 5.797583 17 6 0 -2.208353 7.236497 8.038567 18 6 0 -0.889732 7.008641 7.764389 19 6 0 2.997266 4.747740 11.272028 20 6 0 0.110878 6.432113 8.681607 21 6 0 -0.107472 6.402863 10.064215 22 6 0 0.833246 5.848478 10.917200 23 6 0 2.017927 5.320059 10.391926 24 6 0 2.251914 5.352311 9.013073 25 6 0 1.301912 5.905503 8.168720 26 6 0 0.057832 9.654015 2.747340 27 6 0 1.183293 9.331066 1.991479 28 6 0 1.306171 9.807590 0.696417 29 6 0 0.343042 10.607171 0.103600 30 6 0 -0.785410 10.935788 0.846431 31 6 0 -0.906475 10.458241 2.140020 32 1 0 4.037307 11.802088 6.002521 33 1 0 0.820286 12.509030 3.458637 34 1 0 0.916358 7.957474 5.317657 35 1 0 -2.220430 8.951935 4.132428 36 1 0 -2.756609 7.022892 8.943897 37 1 0 -1.010542 6.831330 10.484917 38 1 0 0.658951 5.831196 11.986852 39 1 0 3.171148 4.943724 8.609230 40 1 0 1.477224 5.927239 7.099646 41 1 0 1.959082 8.713578 2.423668 42 1 0 0.474338 10.962718 -0.911087 43 1 0 -1.570832 11.558038 0.434455 44 1 0 -0.945003 11.045714 4.894966 45 1 0 -0.214964 10.059212 6.173887 46 1 0 -0.487572 6.482531 3.612475 47 1 0 -2.263698 6.495431 3.598360 48 1 0 -1.361888 7.422254 2.387611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898218 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651717 4.243818 4.788025 0.000000 5 N 5.467720 3.874772 5.517427 2.839273 0.000000 6 N 5.980951 5.183566 6.110289 3.095087 1.352188 7 N 7.656848 5.292449 5.429614 4.451803 2.190482 8 N 2.553376 5.242908 7.426033 2.770072 4.368841 9 N 9.349628 12.645384 13.141402 8.990524 10.099196 10 C 7.258068 5.827212 6.012560 4.043193 2.083043 11 C 6.608460 3.987044 5.080802 3.766899 1.344796 12 C 4.095299 3.022236 5.800690 2.419285 1.446804 13 C 4.035224 2.884876 4.878795 1.403530 2.488042 14 C 2.848385 2.997887 5.891190 2.440629 3.845750 15 C 3.718429 3.811350 5.632916 2.950476 5.044447 16 C 1.733992 4.213239 7.179888 2.946273 4.275533 17 C 1.718385 6.313905 9.541758 4.990247 5.932939 18 C 2.539957 6.324279 8.795404 4.084166 5.335098 19 C 8.192654 11.533638 12.246716 7.961027 9.107152 20 C 3.986522 7.605632 9.489526 4.752152 6.026624 21 C 4.705035 8.677383 10.826702 6.061862 6.995341 22 C 6.079276 9.900594 11.619289 6.943348 7.894066 23 C 6.761465 10.172613 11.207515 6.746065 7.943060 24 C 6.292606 9.280955 9.921623 5.599758 7.103941 25 C 4.975589 7.967587 8.991511 4.470796 6.097194 26 C 5.263410 2.374591 3.622209 2.357379 2.980395 27 C 6.428863 3.623147 2.346651 2.644335 3.598701 28 C 7.598823 4.075781 1.343872 4.028688 4.599901 29 C 7.840699 3.615033 2.350686 4.942088 5.074831 30 C 6.919824 2.342500 3.607504 4.794218 4.654757 31 C 5.595998 1.355226 4.064711 3.683677 3.645332 32 H 8.055209 6.902143 6.646225 4.771573 3.124541 33 H 6.773026 3.363733 4.866852 4.242410 2.133717 34 H 4.137101 4.783504 5.734892 0.973612 3.220964 35 H 2.847018 2.274156 6.228900 3.356793 4.117598 36 H 2.454659 7.224207 10.620515 6.052890 6.858152 37 H 4.432946 8.679493 11.347470 6.562145 7.241043 38 H 6.778575 10.754659 12.658059 7.960285 8.731845 39 H 7.115231 9.727587 9.768483 5.788739 7.436613 40 H 4.914429 7.362398 7.999887 3.634375 5.621225 41 H 6.572394 4.511609 2.587769 2.245262 3.715907 42 H 8.874971 4.501433 2.594888 5.985305 6.036762 43 H 7.357876 2.554767 4.505994 5.763641 5.389098 44 H 4.133568 2.332074 6.139412 3.359860 2.075978 45 H 3.537300 3.865439 6.737772 2.713019 2.044067 46 H 4.210344 4.653568 5.518558 2.610539 5.164426 47 H 3.469073 4.387680 6.610609 3.935649 5.954221 48 H 4.613158 3.478443 4.914711 3.343574 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460398 6.420457 0.000000 9 N 9.116818 11.207238 7.625277 0.000000 10 C 1.319937 1.359456 5.744919 9.896329 0.000000 11 C 2.203772 1.320711 5.643256 11.272373 2.087475 12 C 2.435966 3.601448 3.344774 9.964523 3.472919 13 C 3.302835 4.373171 2.957472 9.972352 4.272872 14 C 4.627958 5.867183 2.474982 10.038552 5.724086 15 C 5.746755 6.875612 3.182859 10.375928 6.758236 16 C 4.746857 6.430657 1.302564 8.885690 6.005717 17 C 6.066897 8.062177 2.305054 7.760440 7.385187 18 C 5.264110 7.371719 1.379584 6.862647 6.569615 19 C 8.192930 10.340521 6.483004 1.159674 9.058014 20 C 5.627510 7.855854 2.463289 5.387986 6.854557 21 C 6.510469 8.763943 3.726257 4.831168 7.699674 22 C 7.218820 9.473904 4.871043 3.508475 8.300511 23 C 7.146095 9.356945 5.080082 2.595373 8.131485 24 C 6.348301 8.508528 4.247553 3.510072 7.330865 25 C 5.538132 7.718917 2.868359 4.832886 6.652030 26 C 4.004140 4.280312 4.423046 11.315665 4.599572 27 C 4.347227 4.330484 5.191424 11.492863 4.675761 28 C 5.411802 4.865296 6.542588 12.808397 5.491931 29 C 6.105359 5.330971 7.211513 13.891261 6.172510 30 C 5.867025 5.286394 6.683482 13.754270 6.114764 31 C 4.884784 4.780510 5.352262 12.531459 5.377481 32 H 2.098956 2.151015 6.376278 9.609555 1.080719 33 H 3.231883 2.148043 6.120380 12.211245 3.147164 34 H 3.246970 4.988269 1.938003 8.134158 4.363449 35 H 5.105906 6.106398 3.316771 10.932312 6.143106 36 H 6.937399 8.959971 3.347607 7.717572 8.244902 37 H 6.873955 9.084584 4.065372 5.634829 8.089749 38 H 8.036554 10.276333 5.828173 3.489838 9.088381 39 H 6.612106 8.655747 4.887885 3.492756 7.471060 40 H 5.152338 7.215956 2.524632 5.646796 6.236255 41 H 4.136788 4.399818 4.942392 10.693288 4.476061 42 H 7.042125 6.038778 8.286360 14.894306 6.981626 43 H 6.665469 5.967926 7.441363 14.662555 6.889513 44 H 3.260251 3.972112 4.039218 10.879007 4.124444 45 H 2.515578 4.194346 2.734782 9.116703 3.750680 46 H 5.640272 6.899300 3.003177 9.652932 6.634590 47 H 6.653120 7.873715 3.486198 10.574171 7.728588 48 H 6.077382 6.861578 4.185593 11.333114 6.940672 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761208 2.549913 1.563997 0.000000 15 C 5.837063 3.921434 2.559828 1.535488 0.000000 16 C 5.440854 2.967382 2.521408 1.506384 2.487597 17 C 7.217639 4.773395 4.810864 3.917144 4.684920 18 C 6.661505 4.353955 4.257712 3.669281 4.360468 19 C 10.318055 8.893407 8.893356 8.911164 9.277908 20 C 7.362433 5.317655 5.263308 4.931989 5.495739 21 C 8.331472 6.337355 6.493729 6.138069 6.787779 22 C 9.200954 7.409558 7.556352 7.334691 7.902979 23 C 9.203156 7.604120 7.591224 7.529402 7.943150 24 C 8.334736 6.780038 6.573030 6.590071 6.879381 25 C 7.371488 5.594212 5.324925 5.230490 5.568368 26 C 3.217761 2.512149 1.526223 2.538037 3.004370 27 C 3.596451 3.566521 2.532744 3.629384 3.683210 28 C 4.231157 4.701397 3.806291 4.779448 4.687024 29 C 4.541341 5.062994 4.350545 5.133884 5.128786 30 C 4.241794 4.382727 3.848984 4.427801 4.661912 31 C 3.585087 3.107794 2.563064 3.125045 3.627286 32 H 3.130872 4.459239 5.201452 6.632927 7.612525 33 H 1.080514 2.856853 3.532152 4.814550 5.835189 34 H 4.351470 2.648783 1.924641 2.495959 3.085107 35 H 4.879912 2.752051 2.166737 1.092269 2.154950 36 H 8.142243 5.731522 5.869895 4.953889 5.684895 37 H 8.570712 6.485520 6.781894 6.303519 7.067801 38 H 10.029271 8.262003 8.512833 8.264401 8.883794 39 H 8.587089 7.243788 6.918250 7.065652 7.216578 40 H 6.837614 5.128017 4.621408 4.608457 4.789198 41 H 3.895074 3.805292 2.724306 3.871273 3.833716 42 H 5.364967 6.107469 5.433379 6.185749 6.097075 43 H 4.901133 5.065826 4.698199 5.102192 5.375195 44 H 2.739448 1.090525 2.189890 2.811054 4.229419 45 H 3.310250 1.090397 2.180603 2.759722 4.196316 46 H 6.013985 4.218058 2.779548 2.168795 1.091947 47 H 6.795744 4.716550 3.511107 2.172221 1.092440 48 H 5.800298 4.242882 2.824220 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614200 5.702978 0.000000 20 C 3.596481 2.537591 1.474752 4.228312 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420810 23 C 6.316785 5.203122 4.267287 1.435699 2.792614 24 C 5.538078 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866605 6.243162 5.750361 10.265578 6.752702 27 C 4.883019 7.242773 6.558779 10.508375 7.369655 28 C 6.138802 8.536367 7.912795 11.845059 8.751333 29 C 6.585605 8.990816 8.553177 12.888429 9.542914 30 C 5.873503 8.211964 7.955596 12.700143 9.081652 31 C 4.526803 6.845975 6.597995 11.456115 7.748359 32 H 6.799639 7.999899 7.096269 8.866409 7.171540 33 H 5.699186 7.612360 7.191519 11.226127 8.044352 34 H 2.462900 4.205590 3.185709 7.077224 3.780435 35 H 2.119923 4.266240 4.328775 9.791501 5.699082 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822913 2.753822 2.728975 4.585130 2.160759 38 H 6.860112 5.077918 4.649084 2.674428 3.403840 39 H 6.179637 5.875500 4.633399 2.675656 3.403792 40 H 3.777274 4.022339 2.685851 4.594618 2.150443 41 H 4.905388 7.146774 6.288549 9.751880 6.912507 42 H 7.650971 10.058721 9.631163 13.907530 10.615002 43 H 6.516472 8.769531 8.653834 13.590462 9.854886 44 H 3.359467 5.097884 4.953242 9.791469 6.061258 45 H 2.575755 3.926621 3.505851 8.032509 4.421615 46 H 2.772000 4.808310 4.204392 8.591993 5.104585 47 H 2.697882 4.501964 4.416669 9.466643 5.610884 48 H 3.440268 5.717019 5.413293 10.251249 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045992 9.003601 7.910629 6.707490 27 C 8.683865 9.587463 9.346245 8.140960 7.064478 28 C 10.067084 10.970990 10.707353 9.482125 8.429804 29 C 10.820953 11.824525 11.687961 10.518367 9.384629 30 C 10.294394 11.398296 11.424167 10.348652 9.125601 31 C 8.937413 10.065556 10.151206 9.126050 7.870807 32 H 7.926423 8.358561 8.084645 7.338302 6.851607 33 H 9.043211 9.999664 10.059132 9.171692 8.125479 34 H 5.098515 5.984117 5.823883 4.714518 3.533807 35 H 6.793266 8.061607 8.386627 7.535241 6.162734 36 H 2.942359 4.261482 5.271871 5.280240 4.280309 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245484 9.034179 8.660980 7.402981 6.428280 42 H 11.899077 12.891572 12.727151 11.537998 10.426082 43 H 11.020414 12.176477 12.285878 11.256870 10.001133 44 H 6.998476 8.151118 8.472228 7.719710 6.495218 45 H 5.339953 6.428689 6.725863 6.025063 4.851141 46 H 6.463418 7.450207 7.320507 6.160247 4.928953 47 H 6.816536 7.973395 8.115809 7.142590 5.826643 48 H 7.844932 8.947025 8.939319 7.825661 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571951 5.508158 6.292206 7.062059 7.112970 33 H 3.039472 3.519059 3.894062 3.886013 3.446298 34 H 3.197162 3.608527 4.993069 5.876731 5.635445 35 H 2.757147 4.038902 4.997522 5.053973 4.097893 36 H 7.296656 8.317849 9.606333 10.030241 9.206809 37 H 8.305363 9.121408 10.489995 11.129281 10.478438 38 H 10.017178 10.603372 11.987681 12.810987 12.339044 39 H 8.138878 8.185046 9.473539 10.602762 10.574509 40 H 5.903058 6.145389 7.489173 8.493102 8.325130 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162528 1.083423 44 H 2.748599 3.987467 4.922250 4.980819 4.053170 45 H 3.461188 4.469659 5.690328 6.120458 5.429142 46 H 3.332301 3.678801 4.772518 5.478575 5.250829 47 H 4.011283 4.743906 5.668830 5.992900 5.429109 48 H 2.669412 3.205999 3.958346 4.274013 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416059 0.000000 33 H 2.987673 4.161771 0.000000 34 H 4.435530 4.999042 4.917504 0.000000 35 H 2.822254 7.126001 4.727882 3.497594 0.000000 36 H 7.843299 8.811907 8.542831 5.245355 5.211423 37 H 9.099594 8.383382 9.217202 5.628652 6.805506 38 H 10.991823 9.103684 10.832817 7.004675 8.928708 39 H 9.428021 7.387985 9.449287 5.000122 8.073205 40 H 7.128105 6.501658 7.550396 2.758969 5.623684 41 H 3.366856 5.163923 4.095542 3.167671 4.521614 42 H 3.386798 7.822868 4.648145 6.929944 6.061523 43 H 2.135387 7.906588 3.970832 6.557121 4.570421 44 H 2.817150 5.159670 2.705657 3.630504 2.567506 45 H 4.112115 4.598782 3.800780 2.535808 3.068470 46 H 4.260266 7.381365 6.168699 2.655960 3.061225 47 H 4.435389 8.581566 6.759723 3.899527 2.514262 48 H 3.079921 7.835931 5.637753 3.749938 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458309 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746268 4.297258 4.956165 2.472959 0.000000 41 H 8.222502 8.794615 10.072386 7.344528 5.464490 42 H 11.094230 12.212376 13.882486 11.581775 9.514918 43 H 9.715154 11.120588 13.085355 11.535271 9.242365 44 H 5.988226 7.000920 8.947553 8.244558 6.076725 45 H 4.832406 5.444001 7.240884 6.600369 4.560015 46 H 5.819328 6.901131 8.477555 6.381358 4.040933 47 H 5.394065 7.007702 8.907855 7.553421 5.155225 48 H 6.714880 8.126438 9.937840 8.087031 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469886 5.977597 4.533243 0.000000 45 H 4.538871 7.175536 6.084894 1.772507 0.000000 46 H 3.518089 6.438941 6.085559 4.762002 4.407697 47 H 4.912428 6.912930 6.010021 4.911743 4.850895 48 H 3.563377 5.175714 4.578557 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5422242058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4997706169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000005 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3516 3344. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3657 3654. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000257 0.000001467 0.000000650 2 9 0.000000167 0.000001674 0.000000885 3 9 -0.000001221 0.000000137 -0.000000244 4 8 -0.000000702 0.000000234 -0.000000654 5 7 0.000001635 -0.000000507 -0.000000008 6 7 0.000001002 -0.000000807 -0.000000213 7 7 0.000001553 -0.000001169 -0.000000056 8 7 -0.000000113 0.000000015 0.000000423 9 7 -0.000000281 -0.000002851 -0.000001842 10 6 0.000001733 -0.000001304 0.000000103 11 6 0.000001330 0.000000295 0.000000705 12 6 0.000000265 0.000000283 0.000000705 13 6 0.000000322 0.000000417 -0.000000002 14 6 -0.000000732 0.000000634 0.000000553 15 6 -0.000000843 0.000001244 0.000000228 16 6 -0.000000544 0.000001023 0.000000132 17 6 0.000000113 0.000000585 0.000000396 18 6 -0.000000021 0.000000228 -0.000000145 19 6 0.000000130 -0.000002527 -0.000001160 20 6 0.000000098 -0.000000636 -0.000000234 21 6 0.000000310 -0.000000661 -0.000000365 22 6 0.000000315 -0.000001286 -0.000000656 23 6 -0.000000429 -0.000001610 -0.000001340 24 6 -0.000000347 -0.000001715 -0.000001005 25 6 -0.000000838 -0.000000860 -0.000000695 26 6 -0.000000193 0.000000468 0.000000542 27 6 -0.000000819 0.000000347 0.000000136 28 6 -0.000000337 0.000000342 -0.000000181 29 6 -0.000000555 0.000001009 0.000000514 30 6 -0.000000277 0.000001439 0.000000860 31 6 0.000000268 0.000001228 0.000000776 32 1 0.000001745 -0.000001861 -0.000000439 33 1 0.000001258 -0.000000025 0.000000677 34 1 -0.000000283 -0.000000237 -0.000000326 35 1 -0.000000151 0.000001418 0.000000810 36 1 0.000000257 0.000000818 0.000000522 37 1 0.000000555 -0.000000296 -0.000000008 38 1 0.000000562 -0.000001433 -0.000000610 39 1 -0.000000866 -0.000001950 -0.000001441 40 1 -0.000000805 -0.000000836 -0.000000839 41 1 -0.000000649 -0.000000285 -0.000000409 42 1 -0.000000629 0.000001172 0.000000397 43 1 0.000000111 0.000001845 0.000001022 44 1 0.000001167 0.000000765 0.000000901 45 1 0.000001130 0.000000095 0.000000498 46 1 -0.000001642 0.000000732 -0.000000198 47 1 -0.000001599 0.000001514 0.000000339 48 1 -0.000001404 0.000001430 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 RMS 0.000000915 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 0.000000826 RMS 0.000000142 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= -3.64D-12 DEPred=-3.04D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 6.30D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00174 0.00286 0.00382 0.00544 0.00811 Eigenvalues --- 0.00921 0.01060 0.01298 0.01466 0.01633 Eigenvalues --- 0.01798 0.01867 0.02000 0.02103 0.02105 Eigenvalues --- 0.02155 0.02163 0.02191 0.02194 0.02203 Eigenvalues --- 0.02217 0.02219 0.02224 0.02232 0.02243 Eigenvalues --- 0.02253 0.02272 0.02277 0.02287 0.02398 Eigenvalues --- 0.02458 0.02490 0.02707 0.03453 0.04458 Eigenvalues --- 0.04512 0.04988 0.05233 0.05525 0.05579 Eigenvalues --- 0.05629 0.05955 0.06516 0.06610 0.06839 Eigenvalues --- 0.07489 0.08299 0.08372 0.09549 0.12671 Eigenvalues --- 0.15259 0.15546 0.15827 0.15933 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16027 0.16083 0.16192 0.17043 0.18107 Eigenvalues --- 0.18984 0.19446 0.20418 0.21989 0.22040 Eigenvalues --- 0.22679 0.22951 0.23178 0.23527 0.24002 Eigenvalues --- 0.24321 0.24548 0.24699 0.24960 0.24988 Eigenvalues --- 0.25023 0.25410 0.25535 0.25919 0.26568 Eigenvalues --- 0.27628 0.29112 0.30019 0.30282 0.31223 Eigenvalues --- 0.32801 0.32961 0.34381 0.34563 0.34598 Eigenvalues --- 0.34736 0.34836 0.34953 0.35123 0.35416 Eigenvalues --- 0.35503 0.35519 0.35561 0.35586 0.35608 Eigenvalues --- 0.35670 0.35898 0.36039 0.36224 0.36965 Eigenvalues --- 0.39552 0.40207 0.41019 0.41950 0.42570 Eigenvalues --- 0.42937 0.43783 0.45588 0.45852 0.46693 Eigenvalues --- 0.46765 0.47068 0.47335 0.47497 0.47786 Eigenvalues --- 0.47924 0.48481 0.49880 0.50735 0.52291 Eigenvalues --- 0.53040 0.53314 0.54089 0.55739 0.59527 Eigenvalues --- 0.64210 0.67670 1.28577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.02034481D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.64013 0.33801 0.01416 -0.05027 0.05798 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.632028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926076 6.673619 2 9 0 -2.014891 10.809256 2.836323 3 9 0 2.403628 9.481367 -0.007261 4 8 0 1.073351 8.394767 4.462057 5 7 0 1.118617 11.163859 5.087816 6 7 0 2.143141 10.900723 5.930146 7 7 0 2.713720 12.533337 4.472681 8 7 0 -0.509806 7.358229 6.485057 9 7 0 3.787453 4.284776 11.983448 10 6 0 3.070787 11.746461 5.522181 11 6 0 1.479476 12.132368 4.227439 12 6 0 -0.105670 10.394830 5.142203 13 6 0 -0.065297 9.168624 4.189074 14 6 0 -1.364242 8.316305 4.369030 15 6 0 -1.369502 7.100375 3.431369 16 6 0 -1.497246 7.857245 5.797584 17 6 0 -2.208350 7.236504 8.038571 18 6 0 -0.889730 7.008640 7.764391 19 6 0 2.997257 4.747725 11.272033 20 6 0 0.110877 6.432109 8.681610 21 6 0 -0.107469 6.402871 10.064219 22 6 0 0.833246 5.848482 10.917204 23 6 0 2.017920 5.320047 10.391930 24 6 0 2.251903 5.352288 9.013076 25 6 0 1.301904 5.905484 8.168722 26 6 0 0.057834 9.654015 2.747342 27 6 0 1.183298 9.331071 1.991483 28 6 0 1.306178 9.807597 0.696422 29 6 0 0.343048 10.607175 0.103604 30 6 0 -0.785408 10.935788 0.846432 31 6 0 -0.906474 10.458239 2.140021 32 1 0 4.037312 11.802110 6.002478 33 1 0 0.820249 12.509047 3.458647 34 1 0 0.916364 7.957471 5.317654 35 1 0 -2.220427 8.951929 4.132427 36 1 0 -2.756606 7.022906 8.943902 37 1 0 -1.010534 6.831350 10.484920 38 1 0 0.658955 5.831209 11.986856 39 1 0 3.171132 4.943689 8.609233 40 1 0 1.477213 5.927211 7.099647 41 1 0 1.959087 8.713585 2.423673 42 1 0 0.474345 10.962723 -0.911083 43 1 0 -1.570830 11.558035 0.434454 44 1 0 -0.945006 11.045705 4.894981 45 1 0 -0.214945 10.059204 6.173891 46 1 0 -0.487567 6.482525 3.612479 47 1 0 -2.263693 6.495426 3.598360 48 1 0 -1.361879 7.422249 2.387613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898212 0.000000 3 F 8.727361 5.419646 0.000000 4 O 4.651717 4.243819 4.788020 0.000000 5 N 5.467715 3.874769 5.517413 2.839277 0.000000 6 N 5.980957 5.183564 6.110256 3.095085 1.352187 7 N 7.656841 5.292437 5.429600 4.451817 2.190482 8 N 2.553376 5.242912 7.426035 2.770077 4.368852 9 N 9.349627 12.645392 13.141409 8.990535 10.099219 10 C 7.258071 5.827205 6.012527 4.043200 2.083043 11 C 6.608447 3.987033 5.080802 3.766914 1.344796 12 C 4.095289 3.022244 5.800686 2.419284 1.446804 13 C 4.035219 2.884878 4.878793 1.403529 2.488042 14 C 2.848384 2.997889 5.891191 2.440629 3.845752 15 C 3.718434 3.811352 5.632922 2.950474 5.044448 16 C 1.733991 4.213240 7.179890 2.946275 4.275536 17 C 1.718385 6.313902 9.541759 4.990249 5.932940 18 C 2.539956 6.324280 8.795406 4.084171 5.335106 19 C 8.192653 11.533645 12.246723 7.961037 9.107173 20 C 3.986521 7.605635 9.489529 4.752159 6.026638 21 C 4.705034 8.677382 10.826701 6.061865 6.995347 22 C 6.079275 9.900596 11.619290 6.943353 7.894076 23 C 6.761464 10.172619 11.207521 6.746074 7.943079 24 C 6.292606 9.280965 9.921633 5.599772 7.103969 25 C 4.975589 7.967596 8.991520 4.470810 6.097220 26 C 5.263406 2.374592 3.622209 2.357377 2.980387 27 C 6.428861 3.623147 2.346651 2.644331 3.598691 28 C 7.598822 4.075782 1.343872 4.028684 4.599888 29 C 7.840696 3.615033 2.350686 4.942084 5.074818 30 C 6.919820 2.342500 3.607504 4.794216 4.654747 31 C 5.595994 1.355226 4.064710 3.683676 3.645325 32 H 8.055218 6.902135 6.646182 4.771577 3.124541 33 H 6.773004 3.363717 4.866873 4.242428 2.133717 34 H 4.137103 4.783506 5.734887 0.973612 3.220972 35 H 2.847015 2.274157 6.228900 3.356792 4.117598 36 H 2.454659 7.224202 10.620516 6.052892 6.858152 37 H 4.432944 8.679487 11.347464 6.562144 7.241039 38 H 6.778574 10.754658 12.658057 7.960287 8.731850 39 H 7.115231 9.727600 9.768498 5.788757 7.436647 40 H 4.914428 7.362410 7.999901 3.634395 5.621258 41 H 6.572393 4.511610 2.587768 2.245258 3.715898 42 H 8.874969 4.501433 2.594888 5.985301 6.036748 43 H 7.357872 2.554767 4.505993 5.763639 5.389089 44 H 4.133544 2.332088 6.139420 3.359860 2.075978 45 H 3.537299 3.865455 6.737763 2.713012 2.044067 46 H 4.210349 4.653572 5.518567 2.610539 5.164430 47 H 3.469083 4.387679 6.610615 3.935649 5.954223 48 H 4.613162 3.478445 4.914716 3.343568 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420476 0.000000 9 N 9.116852 11.207287 7.625277 0.000000 10 C 1.319937 1.359456 5.744942 9.896379 0.000000 11 C 2.203772 1.320711 5.643269 11.272406 2.087475 12 C 2.435966 3.601448 3.344776 9.964527 3.472919 13 C 3.302832 4.373175 2.957475 9.972358 4.272873 14 C 4.627962 5.867186 2.474983 10.038553 5.724090 15 C 5.746755 6.875617 3.182856 10.375926 6.758238 16 C 4.746868 6.430664 1.302565 8.885691 6.005729 17 C 6.066912 8.062182 2.305054 7.760439 7.385202 18 C 5.264131 7.371735 1.379584 6.862647 6.569638 19 C 8.192963 10.340567 6.483005 1.159674 9.058062 20 C 5.627537 7.855881 2.463289 5.387986 6.854589 21 C 6.510490 8.763961 3.726256 4.831168 7.699699 22 C 7.218844 9.473930 4.871042 3.508475 8.300543 23 C 7.146128 9.356986 5.080083 2.595374 8.131529 24 C 6.348340 8.508579 4.247554 3.510072 7.330918 25 C 5.538169 7.718962 2.868360 4.832886 6.652078 26 C 4.004126 4.280306 4.423048 11.315672 4.599560 27 C 4.347203 4.330478 5.191427 11.492871 4.675741 28 C 5.411774 4.865282 6.542590 12.808405 5.491902 29 C 6.105334 5.330949 7.211515 13.891269 6.172480 30 C 5.867008 5.286373 6.683485 13.754277 6.114742 31 C 4.884772 4.780496 5.352265 12.531467 5.377465 32 H 2.098956 2.151016 6.376304 9.609617 1.080719 33 H 3.231882 2.148043 6.120387 12.211273 3.147164 34 H 3.246978 4.988288 1.938009 8.134166 4.363464 35 H 5.105910 6.106395 3.316771 10.932313 6.143108 36 H 6.937414 8.959973 3.347607 7.717571 8.244917 37 H 6.873967 9.084588 4.065370 5.634829 8.089763 38 H 8.036574 10.276352 5.828172 3.489838 9.088408 39 H 6.612150 8.655810 4.887886 3.492756 7.471122 40 H 5.152380 7.216010 2.524634 5.646797 6.236309 41 H 4.136763 4.399819 4.942394 10.693296 4.476044 42 H 7.042098 6.038753 8.286363 14.894314 6.981593 43 H 6.665454 5.967902 7.441367 14.662563 6.889491 44 H 3.260251 3.972110 4.039211 10.879003 4.124444 45 H 2.515579 4.194344 2.734783 9.116698 3.750679 46 H 5.640273 6.899312 3.003173 9.652928 6.634596 47 H 6.653124 7.873718 3.486196 10.574169 7.728592 48 H 6.077375 6.861576 4.185590 11.333111 6.940666 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342391 1.553597 0.000000 14 C 4.761210 2.549914 1.563998 0.000000 15 C 5.837068 3.921435 2.559828 1.535487 0.000000 16 C 5.440856 2.967381 2.521408 1.506384 2.487598 17 C 7.217636 4.773388 4.810862 3.917144 4.684923 18 C 6.661513 4.353952 4.257712 3.669281 4.360467 19 C 10.318086 8.893411 8.893362 8.911165 9.277906 20 C 7.362449 5.317655 5.263310 4.931989 5.495738 21 C 8.331478 6.337348 6.493728 6.138068 6.787778 22 C 9.200967 7.409553 7.556352 7.334690 7.902978 23 C 9.203183 7.604123 7.591229 7.529402 7.943148 24 C 8.334774 6.780047 6.573039 6.590073 6.879378 25 C 7.371522 5.594221 5.324934 5.230492 5.568365 26 C 3.217762 2.512150 1.526223 2.538038 3.004373 27 C 3.596455 3.566518 2.532742 3.629385 3.683214 28 C 4.231156 4.701396 3.806290 4.779450 4.687029 29 C 4.541333 5.062995 4.350544 5.133886 5.128791 30 C 4.241782 4.382730 3.848984 4.427803 4.661915 31 C 3.585078 3.107797 2.563065 3.125046 3.627289 32 H 3.130872 4.459239 5.201451 6.632931 7.612526 33 H 1.080514 2.856852 3.532158 4.814549 5.835194 34 H 4.351486 2.648783 1.924641 2.495959 3.085104 35 H 4.879908 2.752055 2.166737 1.092269 2.154949 36 H 8.142236 5.731513 5.869892 4.953888 5.684899 37 H 8.570707 6.485506 6.781888 6.303515 7.067801 38 H 10.029278 8.261996 8.512831 8.264400 8.883793 39 H 8.587137 7.243802 6.918263 7.065655 7.216573 40 H 6.837658 5.128033 4.621421 4.608460 4.789192 41 H 3.895084 3.805287 2.724304 3.871274 3.833719 42 H 5.364958 6.107470 5.433378 6.185751 6.097080 43 H 4.901119 5.065831 4.698200 5.102194 5.375199 44 H 2.739446 1.090525 2.189892 2.811051 4.229419 45 H 3.310249 1.090397 2.180602 2.759729 4.196320 46 H 6.013997 4.218059 2.779550 2.168796 1.091947 47 H 6.795747 4.716552 3.511107 2.172221 1.092441 48 H 5.800300 4.242883 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155347 3.756386 2.486704 3.720909 1.399619 26 C 3.866605 6.243160 5.750362 10.265585 6.752705 27 C 4.883020 7.242773 6.558780 10.508382 7.369659 28 C 6.138804 8.536367 7.912797 11.845066 8.751336 29 C 6.585606 8.990815 8.553178 12.888436 9.542917 30 C 5.873503 8.211962 7.955597 12.700150 9.081655 31 C 4.526803 6.845973 6.597996 11.456121 7.748362 32 H 6.799653 7.999920 7.096298 8.866469 7.171580 33 H 5.699182 7.612347 7.191519 11.226152 8.044361 34 H 2.462903 4.205594 3.185715 7.077232 3.780442 35 H 2.119922 4.266238 4.328774 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610868 2.939437 37 H 4.822911 2.753822 2.728974 4.585130 2.160759 38 H 6.860111 5.077918 4.649084 2.674428 3.403840 39 H 6.179639 5.875499 4.633399 2.675656 3.403791 40 H 3.777275 4.022337 2.685851 4.594618 2.150442 41 H 4.905388 7.146774 6.288551 9.751887 6.912510 42 H 7.650972 10.058720 9.631164 13.907537 10.615005 43 H 6.516473 8.769530 8.653835 13.590469 9.854889 44 H 3.359456 5.097863 4.953228 9.791465 6.061248 45 H 2.575758 3.926618 3.505848 8.032503 4.421610 46 H 2.772000 4.808312 4.204391 8.591989 5.104583 47 H 2.697884 4.501970 4.416670 9.466641 5.610884 48 H 3.440268 5.717022 5.413292 10.251246 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008367 9.045993 9.003607 7.910640 6.707500 27 C 8.683864 9.587464 9.346251 8.140971 7.064488 28 C 10.067083 10.970991 10.707359 9.482136 8.429814 29 C 10.820951 11.824525 11.687967 10.518377 9.384638 30 C 10.294393 11.398297 11.424173 10.348662 9.125610 31 C 8.937412 10.065557 10.151212 9.126060 7.870816 32 H 7.926458 8.358604 8.084700 7.338364 6.851662 33 H 9.043210 9.999669 10.059153 9.171725 8.125507 34 H 5.098519 5.984121 5.823891 4.714530 3.533820 35 H 6.793265 8.061607 8.386628 7.535243 6.162736 36 H 2.942360 4.261482 5.271869 5.280238 4.280307 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245483 9.034180 8.660986 7.402992 6.428290 42 H 11.899076 12.891573 12.727157 11.538008 10.426091 43 H 11.020414 12.176478 12.285884 11.256880 10.001142 44 H 6.998457 8.151103 8.472222 7.719711 6.495218 45 H 5.339942 6.428679 6.725857 6.025063 4.851142 46 H 6.463417 7.450205 7.320504 6.160242 4.928948 47 H 6.816539 7.973396 8.115807 7.142585 5.826639 48 H 7.844931 8.947024 8.939316 7.825658 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571936 5.508131 6.292171 7.062024 7.112943 33 H 3.039480 3.519077 3.894078 3.886019 3.446294 34 H 3.197161 3.608524 4.993065 5.876728 5.635443 35 H 2.757146 4.038902 4.997523 5.053974 4.097894 36 H 7.296654 8.317848 9.606333 10.030239 9.206806 37 H 8.305357 9.121402 10.489990 11.129275 10.478432 38 H 10.017176 10.603370 11.987680 12.810985 12.339042 39 H 8.138892 8.185061 9.473554 10.602776 10.574523 40 H 5.903073 6.145404 7.489188 8.493116 8.325143 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987474 4.922259 4.980831 4.053184 45 H 3.461188 4.469653 5.690324 6.120458 5.429147 46 H 3.332307 3.678809 4.772526 5.478582 5.250835 47 H 4.011284 4.743910 5.668835 5.992904 5.429111 48 H 2.669413 3.206001 3.958350 4.274018 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416042 0.000000 33 H 2.987668 4.161771 0.000000 34 H 4.435530 4.999056 4.917519 0.000000 35 H 2.822255 7.126003 4.727872 3.497594 0.000000 36 H 7.843296 8.811929 8.542813 5.245359 5.211421 37 H 9.099587 8.383406 9.217187 5.628652 6.805502 38 H 10.991822 9.103722 10.832816 7.004678 8.928706 39 H 9.428035 7.388057 9.449331 5.000136 8.073208 40 H 7.128118 6.501718 7.550435 2.758987 5.623687 41 H 3.366856 5.163899 4.095566 3.167666 4.521613 42 H 3.386798 7.822828 4.648150 6.929941 6.061524 43 H 2.135387 7.906562 3.970821 6.557121 4.570423 44 H 2.817163 5.159670 2.705651 3.630502 2.567506 45 H 4.112122 4.598782 3.800777 2.535801 3.068483 46 H 4.260271 7.381369 6.168713 2.655957 3.061225 47 H 4.435389 8.581570 6.759723 3.899526 2.514261 48 H 3.079923 7.835923 5.637757 3.749932 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222502 8.794610 10.072384 7.344544 5.464506 42 H 11.094229 12.212370 13.882484 11.581790 9.514932 43 H 9.715151 11.120582 13.085354 11.535285 9.242378 44 H 5.988203 7.000893 8.947534 8.244566 6.076733 45 H 4.832402 5.443986 7.240871 6.600372 4.560021 46 H 5.819331 6.901131 8.477554 6.381351 4.040925 47 H 5.394072 7.007707 8.907858 7.553414 5.155216 48 H 6.714883 8.126437 9.937839 8.087027 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469889 5.977610 4.533259 0.000000 45 H 4.538859 7.175536 6.084903 1.772508 0.000000 46 H 3.518097 6.438949 6.085565 4.762003 4.407696 47 H 4.912432 6.912935 6.010022 4.911741 4.850901 48 H 3.563378 5.175719 4.578560 4.426072 4.754460 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321919 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418159879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993623949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000003 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 7.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3648 3542. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3042 2471. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000017 0.000001295 0.000000633 2 9 0.000000428 0.000001587 0.000001029 3 9 -0.000001023 0.000000035 -0.000000426 4 8 -0.000000382 -0.000000354 -0.000000110 5 7 0.000001383 -0.000000152 0.000000121 6 7 0.000001105 -0.000000659 0.000000092 7 7 0.000001815 -0.000001091 -0.000000075 8 7 -0.000000344 0.000000312 0.000000137 9 7 -0.000000193 -0.000002833 -0.000001786 10 6 0.000001495 -0.000001340 0.000000077 11 6 0.000001288 -0.000000409 0.000000476 12 6 0.000000514 0.000000085 0.000000605 13 6 -0.000000106 0.000000675 0.000000032 14 6 -0.000000514 0.000000912 0.000000544 15 6 -0.000001049 0.000001348 0.000000259 16 6 -0.000000079 0.000000872 0.000000375 17 6 0.000000023 0.000000687 0.000000413 18 6 0.000000032 0.000000149 -0.000000134 19 6 -0.000000266 -0.000002402 -0.000001492 20 6 -0.000000015 -0.000000582 -0.000000284 21 6 0.000000244 -0.000000744 -0.000000267 22 6 0.000000439 -0.000001422 -0.000000720 23 6 -0.000000231 -0.000001658 -0.000001158 24 6 -0.000000430 -0.000001578 -0.000000873 25 6 -0.000000544 -0.000000935 -0.000000763 26 6 -0.000000258 0.000000535 0.000000439 27 6 -0.000000553 0.000000243 -0.000000112 28 6 -0.000000741 0.000000438 0.000000139 29 6 -0.000000463 0.000000999 0.000000297 30 6 -0.000000132 0.000001438 0.000000815 31 6 -0.000000081 0.000001318 0.000000884 32 1 0.000001712 -0.000001791 -0.000000389 33 1 0.000001330 0.000000098 0.000000526 34 1 -0.000000250 -0.000000188 -0.000000421 35 1 -0.000000216 0.000001493 0.000000758 36 1 0.000000282 0.000000780 0.000000557 37 1 0.000000549 -0.000000366 0.000000032 38 1 0.000000510 -0.000001452 -0.000000623 39 1 -0.000000831 -0.000001878 -0.000001464 40 1 -0.000000775 -0.000000800 -0.000000813 41 1 -0.000000735 -0.000000212 -0.000000443 42 1 -0.000000651 0.000001163 0.000000439 43 1 0.000000071 0.000001879 0.000001081 44 1 0.000001115 0.000000800 0.000000756 45 1 0.000000943 0.000000096 0.000000455 46 1 -0.000001522 0.000000698 -0.000000192 47 1 -0.000001526 0.000001548 0.000000327 48 1 -0.000001383 0.000001366 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002833 RMS 0.000000898 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 0.000000546 RMS 0.000000135 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.16D-10 DEPred=-1.63D-11 R= 7.11D+00 Trust test= 7.11D+00 RLast= 5.32D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00073 0.00269 0.00346 0.00598 0.00768 Eigenvalues --- 0.00890 0.01144 0.01272 0.01615 0.01675 Eigenvalues --- 0.01798 0.01888 0.02054 0.02103 0.02106 Eigenvalues --- 0.02155 0.02164 0.02191 0.02196 0.02203 Eigenvalues --- 0.02215 0.02219 0.02225 0.02239 0.02247 Eigenvalues --- 0.02262 0.02274 0.02278 0.02289 0.02408 Eigenvalues --- 0.02484 0.02696 0.02912 0.03419 0.04231 Eigenvalues --- 0.04638 0.05118 0.05461 0.05564 0.05624 Eigenvalues --- 0.05785 0.06383 0.06536 0.06740 0.07568 Eigenvalues --- 0.07827 0.08338 0.08641 0.09552 0.12777 Eigenvalues --- 0.13788 0.15700 0.15773 0.15931 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16027 0.16078 0.16187 0.17089 0.18075 Eigenvalues --- 0.19171 0.19655 0.20970 0.21553 0.22043 Eigenvalues --- 0.22572 0.22950 0.23185 0.23529 0.24017 Eigenvalues --- 0.24370 0.24696 0.24878 0.24989 0.24994 Eigenvalues --- 0.25133 0.25433 0.25805 0.26196 0.26683 Eigenvalues --- 0.27509 0.29178 0.30225 0.30541 0.31233 Eigenvalues --- 0.33026 0.33174 0.34241 0.34546 0.34591 Eigenvalues --- 0.34722 0.34841 0.34976 0.35166 0.35427 Eigenvalues --- 0.35504 0.35527 0.35563 0.35588 0.35592 Eigenvalues --- 0.35675 0.35906 0.36052 0.36272 0.37113 Eigenvalues --- 0.39456 0.40362 0.41138 0.41453 0.42498 Eigenvalues --- 0.42726 0.43656 0.45047 0.45860 0.46633 Eigenvalues --- 0.46787 0.47055 0.47279 0.47650 0.47773 Eigenvalues --- 0.47973 0.48816 0.49549 0.50453 0.52341 Eigenvalues --- 0.53043 0.53353 0.54172 0.55569 0.59470 Eigenvalues --- 0.63822 0.67794 1.28722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.22359426D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.43260 0.64741 0.00994 -0.05190 -0.03805 Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.430389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926067 6.673618 2 9 0 -2.014892 10.809263 2.836323 3 9 0 2.403620 9.481357 -0.007264 4 8 0 1.073348 8.394772 4.462056 5 7 0 1.118622 11.163858 5.087818 6 7 0 2.143136 10.900726 5.930161 7 7 0 2.713740 12.533317 4.472680 8 7 0 -0.509806 7.358234 6.485058 9 7 0 3.787459 4.284787 11.983448 10 6 0 3.070792 11.746452 5.522195 11 6 0 1.479495 12.132354 4.227433 12 6 0 -0.105669 10.394835 5.142202 13 6 0 -0.065300 9.168628 4.189074 14 6 0 -1.364244 8.316310 4.369032 15 6 0 -1.369507 7.100380 3.431370 16 6 0 -1.497248 7.857248 5.797585 17 6 0 -2.208353 7.236495 8.038568 18 6 0 -0.889731 7.008639 7.764391 19 6 0 2.997261 4.747734 11.272032 20 6 0 0.110877 6.432110 8.681609 21 6 0 -0.107476 6.402855 10.064217 22 6 0 0.833239 5.848469 10.917202 23 6 0 2.017923 5.320053 10.391930 24 6 0 2.251914 5.352311 9.013078 25 6 0 1.301912 5.905503 8.168723 26 6 0 0.057830 9.654017 2.747342 27 6 0 1.183292 9.331068 1.991482 28 6 0 1.306172 9.807591 0.696420 29 6 0 0.343043 10.607171 0.103602 30 6 0 -0.785411 10.935788 0.846431 31 6 0 -0.906477 10.458242 2.140020 32 1 0 4.037312 11.802101 6.002500 33 1 0 0.820277 12.509027 3.458628 34 1 0 0.916361 7.957474 5.317653 35 1 0 -2.220429 8.951935 4.132430 36 1 0 -2.756610 7.022890 8.943897 37 1 0 -1.010549 6.831319 10.484916 38 1 0 0.658942 5.831182 11.986853 39 1 0 3.171150 4.943727 8.609236 40 1 0 1.477228 5.927244 7.099650 41 1 0 1.959080 8.713580 2.423671 42 1 0 0.474339 10.962717 -0.911086 43 1 0 -1.570832 11.558037 0.434452 44 1 0 -0.945003 11.045714 4.894981 45 1 0 -0.214946 10.059209 6.173890 46 1 0 -0.487572 6.482531 3.612477 47 1 0 -2.263697 6.495431 3.598363 48 1 0 -1.361886 7.422256 2.387615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898220 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651719 4.243819 4.788018 0.000000 5 N 5.467724 3.874774 5.517417 2.839271 0.000000 6 N 5.980960 5.183569 6.110277 3.095090 1.352187 7 N 7.656852 5.292446 5.429598 4.451803 2.190482 8 N 2.553376 5.242914 7.426032 2.770076 4.368847 9 N 9.349627 12.645392 13.141405 8.990534 10.099209 10 C 7.258076 5.827213 6.012544 4.043196 2.083043 11 C 6.608461 3.987041 5.080792 3.766898 1.344796 12 C 4.095300 3.022244 5.800688 2.419283 1.446804 13 C 4.035223 2.884879 4.878793 1.403528 2.488041 14 C 2.848384 2.997891 5.891189 2.440629 3.845752 15 C 3.718428 3.811353 5.632915 2.950476 5.044447 16 C 1.733991 4.213243 7.179887 2.946275 4.275537 17 C 1.718385 6.313909 9.541757 4.990251 5.932948 18 C 2.539956 6.324284 8.795403 4.084171 5.335107 19 C 8.192653 11.533646 12.246719 7.961036 9.107164 20 C 3.986521 7.605638 9.489526 4.752160 6.026635 21 C 4.705033 8.677390 10.826703 6.061871 6.995356 22 C 6.079274 9.900602 11.619291 6.943358 7.894082 23 C 6.761464 10.172620 11.207517 6.746074 7.943072 24 C 6.292606 9.280962 9.921623 5.599766 7.103949 25 C 4.975589 7.967593 8.991510 4.470803 6.097201 26 C 5.263409 2.374592 3.622208 2.357376 2.980390 27 C 6.428861 3.623147 2.346651 2.644329 3.598693 28 C 7.598822 4.075782 1.343871 4.028683 4.599893 29 C 7.840698 3.615033 2.350686 4.942083 5.074823 30 C 6.919824 2.342500 3.607504 4.794215 4.654753 31 C 5.595999 1.355226 4.064710 3.683676 3.645330 32 H 8.055219 6.902143 6.646207 4.771576 3.124541 33 H 6.773022 3.363725 4.866844 4.242405 2.133717 34 H 4.137103 4.783507 5.734884 0.973612 3.220968 35 H 2.847016 2.274160 6.228899 3.356792 4.117600 36 H 2.454659 7.224211 10.620514 6.052895 6.858162 37 H 4.432942 8.679500 11.347471 6.562153 7.241059 38 H 6.778573 10.754667 12.658062 7.960295 8.731863 39 H 7.115231 9.727593 9.768483 5.788746 7.436618 40 H 4.914429 7.362402 7.999885 3.634380 5.621227 41 H 6.572391 4.511610 2.587768 2.245256 3.715899 42 H 8.874971 4.501433 2.594888 5.985300 6.036754 43 H 7.357878 2.554768 4.505993 5.763638 5.389095 44 H 4.133560 2.332090 6.139421 3.359860 2.075979 45 H 3.537309 3.865454 6.737764 2.713011 2.044066 46 H 4.210344 4.653572 5.518557 2.610541 5.164427 47 H 3.469073 4.387681 6.610608 3.935649 5.954222 48 H 4.613156 3.478443 4.914710 3.343571 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460410 6.420466 0.000000 9 N 9.116838 11.207263 7.625277 0.000000 10 C 1.319937 1.359456 5.744932 9.896356 0.000000 11 C 2.203772 1.320711 5.643263 11.272390 2.087475 12 C 2.435965 3.601448 3.344777 9.964526 3.472919 13 C 3.302837 4.373170 2.957474 9.972358 4.272874 14 C 4.627964 5.867184 2.474983 10.038553 5.724090 15 C 5.746759 6.875611 3.182858 10.375929 6.758238 16 C 4.746866 6.430662 1.302565 8.885691 6.005726 17 C 6.066912 8.062188 2.305055 7.760439 7.385203 18 C 5.264126 7.371731 1.379584 6.862647 6.569632 19 C 8.192950 10.340545 6.483005 1.159674 9.058040 20 C 5.627529 7.855871 2.463289 5.387986 6.854578 21 C 6.510493 8.763966 3.726257 4.831168 7.699700 22 C 7.218844 9.473929 4.871043 3.508475 8.300540 23 C 7.146115 9.356967 5.080083 2.595374 8.131510 24 C 6.348316 8.508545 4.247553 3.510072 7.330885 25 C 5.538147 7.718931 2.868358 4.832886 6.652047 26 C 4.004138 4.280306 4.423048 11.315671 4.599569 27 C 4.347220 4.330475 5.191424 11.492869 4.675753 28 C 5.411793 4.865283 6.542588 12.808402 5.491919 29 C 6.105350 5.330955 7.211513 13.891267 6.172497 30 C 5.867021 5.286383 6.683485 13.754276 6.114756 31 C 4.884782 4.780503 5.352266 12.531466 5.377476 32 H 2.098956 2.151016 6.376292 9.609588 1.080719 33 H 3.231882 2.148044 6.120381 12.211259 3.147164 34 H 3.246980 4.988275 1.938008 8.134166 4.363458 35 H 5.105910 6.106397 3.316771 10.932313 6.143109 36 H 6.937415 8.959983 3.347607 7.717572 8.244920 37 H 6.873980 9.084607 4.065372 5.634830 8.089777 38 H 8.036581 10.276361 5.828174 3.489838 9.088413 39 H 6.612117 8.655760 4.887884 3.492756 7.471075 40 H 5.152346 7.215964 2.524631 5.646797 6.236265 41 H 4.136781 4.399811 4.942390 10.693293 4.476054 42 H 7.042115 6.038761 8.286361 14.894312 6.981612 43 H 6.665465 5.967915 7.441367 14.662563 6.889506 44 H 3.260248 3.972114 4.039214 10.879003 4.124444 45 H 2.515572 4.194344 2.734782 9.116697 3.750676 46 H 5.640277 6.899301 3.003177 9.652933 6.634594 47 H 6.653126 7.873714 3.486198 10.574171 7.728591 48 H 6.077382 6.861571 4.185592 11.333115 6.940670 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342385 1.553598 0.000000 14 C 4.761208 2.549916 1.563998 0.000000 15 C 5.837062 3.921436 2.559828 1.535488 0.000000 16 C 5.440856 2.967384 2.521409 1.506384 2.487597 17 C 7.217646 4.773398 4.810865 3.917144 4.684919 18 C 6.661513 4.353957 4.257714 3.669281 4.360467 19 C 10.318072 8.893410 8.893361 8.911166 9.277909 20 C 7.362445 5.317658 5.263311 4.931989 5.495738 21 C 8.331488 6.337360 6.493734 6.138070 6.787777 22 C 9.200972 7.409562 7.556357 7.334692 7.902978 23 C 9.203172 7.604123 7.591229 7.529403 7.943150 24 C 8.334748 6.780039 6.573033 6.590072 6.879382 25 C 7.371498 5.594212 5.324928 5.230491 5.568369 26 C 3.217757 2.512151 1.526223 2.538038 3.004371 27 C 3.596445 3.566519 2.532742 3.629383 3.683209 28 C 4.231149 4.701397 3.806290 4.779448 4.687024 29 C 4.541331 5.062996 4.350544 5.133885 5.128786 30 C 4.241786 4.382731 3.848984 4.427803 4.661913 31 C 3.585081 3.107798 2.563065 3.125047 3.627287 32 H 3.130872 4.459238 5.201454 6.632931 7.612528 33 H 1.080514 2.856852 3.532147 4.814545 5.835182 34 H 4.351474 2.648784 1.924641 2.495958 3.085103 35 H 4.879911 2.752056 2.166736 1.092269 2.154949 36 H 8.142251 5.731525 5.869896 4.953888 5.684893 37 H 8.570729 6.485526 6.781898 6.303518 7.067797 38 H 10.029291 8.262009 8.512839 8.264402 8.883792 39 H 8.587098 7.243786 6.918253 7.065653 7.216579 40 H 6.837619 5.128015 4.621409 4.608457 4.789199 41 H 3.895070 3.805288 2.724304 3.871271 3.833714 42 H 5.364957 6.107471 5.433378 6.185750 6.097076 43 H 4.901126 5.065832 4.698200 5.102195 5.375197 44 H 2.739452 1.090525 2.189894 2.811056 4.229423 45 H 3.310250 1.090397 2.180601 2.759728 4.196319 46 H 6.013986 4.218060 2.779550 2.168796 1.091947 47 H 6.795743 4.716553 3.511107 2.172221 1.092441 48 H 5.800293 4.242883 2.824218 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035109 2.503617 3.719898 1.400049 22 C 5.973009 4.411851 3.775559 2.453673 2.420809 23 C 6.316786 5.203120 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866605 6.243162 5.750363 10.265584 6.752706 27 C 4.883018 7.242772 6.558779 10.508380 7.369657 28 C 6.138802 8.536367 7.912796 11.845063 8.751335 29 C 6.585605 8.990816 8.553178 12.888433 9.542917 30 C 5.873504 8.211966 7.955599 12.700149 9.081656 31 C 4.526805 6.845977 6.597998 11.456121 7.748364 32 H 6.799649 7.999917 7.096287 8.866440 7.171564 33 H 5.699183 7.612361 7.191521 11.226139 8.044358 34 H 2.462902 4.205595 3.185715 7.077232 3.780443 35 H 2.119923 4.266239 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610868 2.939438 37 H 4.822912 2.753819 2.728974 4.585131 2.160759 38 H 6.860112 5.077916 4.649084 2.674428 3.403840 39 H 6.179638 5.875500 4.633399 2.675656 3.403791 40 H 3.777274 4.022339 2.685850 4.594618 2.150442 41 H 4.905385 7.146772 6.288548 9.751884 6.912507 42 H 7.650971 10.058722 9.631164 13.907534 10.615004 43 H 6.516475 8.769535 8.653838 13.590469 9.854891 44 H 3.359463 5.097877 4.953236 9.791465 6.061253 45 H 2.575760 3.926629 3.505853 8.032502 4.421614 46 H 2.772001 4.808308 4.204391 8.591994 5.104584 47 H 2.697882 4.501962 4.416668 9.466643 5.610883 48 H 3.440267 5.717018 5.413292 10.251249 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008373 9.045997 9.003606 7.910634 6.707494 27 C 8.683868 9.587467 9.346249 8.140963 7.064480 28 C 10.067087 10.970994 10.707357 9.482128 8.429806 29 C 10.820956 11.824529 11.687965 10.518370 9.384631 30 C 10.294399 11.398302 11.424172 10.348656 9.125604 31 C 8.937419 10.065562 10.151212 9.126055 7.870811 32 H 7.926454 8.358596 8.084675 7.338325 6.851628 33 H 9.043221 9.999676 10.059143 9.171700 8.125484 34 H 5.098524 5.984126 5.823891 4.714525 3.533813 35 H 6.793266 8.061608 8.386628 7.535242 6.162734 36 H 2.942358 4.261480 5.271870 5.280240 4.280310 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245486 9.034182 8.660983 7.402983 6.428280 42 H 11.899080 12.891576 12.727155 11.538000 10.426084 43 H 11.020421 12.176484 12.285884 11.256875 10.001137 44 H 6.998471 8.151114 8.472223 7.719705 6.495213 45 H 5.339955 6.428688 6.725857 6.025054 4.851133 46 H 6.463417 7.450206 7.320507 6.160249 4.928954 47 H 6.816533 7.973392 8.115808 7.142591 5.826644 48 H 7.844931 8.947024 8.939319 7.825662 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571948 5.508149 6.292193 7.062045 7.112961 33 H 3.039463 3.519051 3.894053 3.886002 3.446287 34 H 3.197160 3.608522 4.993063 5.876727 5.635443 35 H 2.757146 4.038901 4.997522 5.053974 4.097895 36 H 7.296656 8.317848 9.606333 10.030241 9.206810 37 H 8.305367 9.121410 10.489998 11.129284 10.478443 38 H 10.017184 10.603377 11.987686 12.810992 12.339051 39 H 8.138882 8.185048 9.473541 10.602764 10.574513 40 H 5.903060 6.145389 7.489173 8.493102 8.325131 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748609 3.987475 4.922261 4.980833 4.053185 45 H 3.461188 4.469653 5.690325 6.120459 5.429148 46 H 3.332303 3.678801 4.772519 5.478575 5.250831 47 H 4.011282 4.743905 5.668830 5.992900 5.429109 48 H 2.669411 3.205997 3.958345 4.274012 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416055 0.000000 33 H 2.987662 4.161772 0.000000 34 H 4.435530 4.999051 4.917503 0.000000 35 H 2.822256 7.126004 4.727875 3.497593 0.000000 36 H 7.843301 8.811927 8.542833 5.245361 5.211422 37 H 9.099598 8.383414 9.217213 5.628660 6.805505 38 H 10.991830 9.103722 10.832832 7.004685 8.928708 39 H 9.428025 7.388004 9.449292 5.000126 8.073205 40 H 7.128108 6.501671 7.550397 2.758971 5.623684 41 H 3.366856 5.163916 4.095537 3.167663 4.521611 42 H 3.386797 7.822852 4.648134 6.929939 6.061524 43 H 2.135387 7.906580 3.970822 6.557121 4.570425 44 H 2.817165 5.159669 2.705661 3.630504 2.567510 45 H 4.112122 4.598777 3.800781 2.535802 3.068481 46 H 4.260269 7.381369 6.168694 2.655957 3.061225 47 H 4.435389 8.581570 6.759715 3.899525 2.514261 48 H 3.079920 7.835929 5.637742 3.749932 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336700 0.000000 38 H 4.727128 2.458310 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222500 8.794616 10.072389 7.344530 5.464488 42 H 11.094231 12.212379 13.882491 11.581777 9.514918 43 H 9.715157 11.120594 13.085363 11.535275 9.242368 44 H 5.988218 7.000914 8.947549 8.244553 6.076719 45 H 4.832414 5.444006 7.240886 6.600357 4.560003 46 H 5.819326 6.901128 8.477554 6.381360 4.040935 47 H 5.394063 7.007697 8.907851 7.553423 5.155228 48 H 6.714878 8.126434 9.937839 8.087033 5.700782 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469890 5.977611 4.533261 0.000000 45 H 4.538860 7.175537 6.084904 1.772508 0.000000 46 H 3.518088 6.438941 6.085561 4.762006 4.407696 47 H 4.912426 6.912931 6.010022 4.911746 4.850900 48 H 3.563374 5.175714 4.578557 4.426073 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418628993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994092957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000007 -0.000003 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3024 2997. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 -0.000000046 0.000001438 0.000000663 2 9 0.000000553 0.000001479 0.000000996 3 9 -0.000000805 0.000000013 -0.000000568 4 8 -0.000000161 -0.000000742 0.000000090 5 7 0.000001225 0.000000223 0.000000098 6 7 0.000001610 -0.000001070 -0.000000070 7 7 0.000001665 -0.000000681 0.000000252 8 7 -0.000000657 0.000000296 0.000000020 9 7 -0.000000342 -0.000002765 -0.000001901 10 6 0.000001350 -0.000001501 -0.000000065 11 6 0.000001314 -0.000000629 0.000000477 12 6 0.000000436 -0.000000247 0.000000571 13 6 -0.000000324 0.000000976 0.000000011 14 6 -0.000000422 0.000000963 0.000000587 15 6 -0.000001164 0.000001457 0.000000296 16 6 0.000000130 0.000000724 0.000000400 17 6 -0.000000054 0.000000834 0.000000336 18 6 0.000000111 0.000000047 -0.000000054 19 6 0.000000079 -0.000002645 -0.000001186 20 6 -0.000000038 -0.000000501 -0.000000210 21 6 0.000000233 -0.000000703 -0.000000354 22 6 0.000000387 -0.000001249 -0.000000699 23 6 -0.000000385 -0.000001560 -0.000001211 24 6 -0.000000567 -0.000001651 -0.000001112 25 6 -0.000000398 -0.000001032 -0.000000801 26 6 -0.000000329 0.000000585 0.000000392 27 6 -0.000000328 0.000000197 -0.000000323 28 6 -0.000001063 0.000000487 0.000000529 29 6 -0.000000424 0.000001046 0.000000110 30 6 -0.000000032 0.000001392 0.000000794 31 6 -0.000000264 0.000001383 0.000000988 32 1 0.000001713 -0.000001780 -0.000000440 33 1 0.000001320 0.000000231 0.000000576 34 1 -0.000000226 -0.000000091 -0.000000433 35 1 -0.000000279 0.000001531 0.000000765 36 1 0.000000355 0.000000811 0.000000580 37 1 0.000000649 -0.000000288 0.000000096 38 1 0.000000563 -0.000001359 -0.000000550 39 1 -0.000000820 -0.000002018 -0.000001478 40 1 -0.000000803 -0.000000919 -0.000000773 41 1 -0.000000768 -0.000000144 -0.000000445 42 1 -0.000000668 0.000001177 0.000000483 43 1 0.000000029 0.000001880 0.000001095 44 1 0.000001106 0.000000754 0.000000678 45 1 0.000000876 0.000000170 0.000000504 46 1 -0.000001469 0.000000659 -0.000000203 47 1 -0.000001506 0.000001537 0.000000287 48 1 -0.000001364 0.000001283 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002765 RMS 0.000000914 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 0.000000140 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 1.67D-10 DEPred=-2.43D-11 R=-6.87D+00 Trust test=-6.87D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00123 0.00280 0.00367 0.00514 0.00791 Eigenvalues --- 0.00883 0.01066 0.01333 0.01611 0.01695 Eigenvalues --- 0.01805 0.01912 0.02023 0.02084 0.02106 Eigenvalues --- 0.02155 0.02168 0.02188 0.02192 0.02207 Eigenvalues --- 0.02211 0.02218 0.02230 0.02241 0.02247 Eigenvalues --- 0.02270 0.02275 0.02286 0.02312 0.02380 Eigenvalues --- 0.02481 0.02665 0.03222 0.03379 0.04081 Eigenvalues --- 0.04464 0.05164 0.05364 0.05585 0.05626 Eigenvalues --- 0.05772 0.06427 0.06526 0.06657 0.06978 Eigenvalues --- 0.08294 0.08389 0.08835 0.09533 0.12170 Eigenvalues --- 0.13513 0.15393 0.15712 0.15902 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16008 0.16008 Eigenvalues --- 0.16018 0.16041 0.16166 0.17241 0.17984 Eigenvalues --- 0.18840 0.19648 0.21510 0.22004 0.22273 Eigenvalues --- 0.22605 0.22967 0.23391 0.23560 0.24073 Eigenvalues --- 0.24464 0.24664 0.24931 0.24971 0.25001 Eigenvalues --- 0.25152 0.25456 0.25857 0.26577 0.27009 Eigenvalues --- 0.28376 0.29051 0.29456 0.30235 0.30831 Eigenvalues --- 0.32461 0.33146 0.34290 0.34349 0.34591 Eigenvalues --- 0.34650 0.34828 0.34917 0.35177 0.35397 Eigenvalues --- 0.35501 0.35507 0.35562 0.35594 0.35597 Eigenvalues --- 0.35687 0.35897 0.36056 0.36288 0.37223 Eigenvalues --- 0.39368 0.39742 0.40553 0.41801 0.42525 Eigenvalues --- 0.42728 0.43662 0.44455 0.45856 0.46048 Eigenvalues --- 0.46759 0.47054 0.47219 0.47548 0.47794 Eigenvalues --- 0.47984 0.48513 0.48837 0.50438 0.52448 Eigenvalues --- 0.53054 0.53403 0.54149 0.55625 0.59507 Eigenvalues --- 0.63689 0.67755 1.28885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.08723860D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.42301 0.34355 0.22826 -0.04588 0.05106 Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Maximum Force 0.000001 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=-1.514373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926064 6.673615 2 9 0 -2.014894 10.809260 2.836320 3 9 0 2.403623 9.481362 -0.007263 4 8 0 1.073347 8.394771 4.462054 5 7 0 1.118618 11.163855 5.087821 6 7 0 2.143129 10.900722 5.930169 7 7 0 2.713738 12.533316 4.472695 8 7 0 -0.509804 7.358233 6.485056 9 7 0 3.787462 4.284791 11.983448 10 6 0 3.070786 11.746449 5.522208 11 6 0 1.479495 12.132354 4.227440 12 6 0 -0.105674 10.394833 5.142200 13 6 0 -0.065302 9.168627 4.189072 14 6 0 -1.364245 8.316307 4.369029 15 6 0 -1.369508 7.100378 3.431367 16 6 0 -1.497247 7.857244 5.797582 17 6 0 -2.208351 7.236494 8.038566 18 6 0 -0.889729 7.008639 7.764388 19 6 0 2.997264 4.747737 11.272032 20 6 0 0.110879 6.432110 8.681608 21 6 0 -0.107466 6.402872 10.064216 22 6 0 0.833250 5.848487 10.917202 23 6 0 2.017925 5.320055 10.391929 24 6 0 2.251909 5.352295 9.013075 25 6 0 1.301907 5.905488 8.168720 26 6 0 0.057829 9.654016 2.747340 27 6 0 1.183293 9.331070 1.991481 28 6 0 1.306174 9.807594 0.696420 29 6 0 0.343045 10.607174 0.103602 30 6 0 -0.785410 10.935790 0.846430 31 6 0 -0.906477 10.458241 2.140019 32 1 0 4.037305 11.802098 6.002518 33 1 0 0.820280 12.509028 3.458634 34 1 0 0.916362 7.957477 5.317653 35 1 0 -2.220431 8.951932 4.132429 36 1 0 -2.756607 7.022890 8.943895 37 1 0 -1.010533 6.831350 10.484917 38 1 0 0.658959 5.831214 11.986855 39 1 0 3.171138 4.943698 8.609232 40 1 0 1.477216 5.927215 7.099646 41 1 0 1.959081 8.713581 2.423670 42 1 0 0.474342 10.962721 -0.911085 43 1 0 -1.570831 11.558038 0.434450 44 1 0 -0.945004 11.045714 4.894973 45 1 0 -0.214956 10.059208 6.173887 46 1 0 -0.487575 6.482526 3.612475 47 1 0 -2.263700 6.495431 3.598357 48 1 0 -1.361885 7.422255 2.387612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898220 0.000000 3 F 8.727359 5.419647 0.000000 4 O 4.651716 4.243819 4.788017 0.000000 5 N 5.467719 3.874777 5.517418 2.839272 0.000000 6 N 5.980951 5.183572 6.110281 3.095091 1.352187 7 N 7.656847 5.292453 5.429605 4.451804 2.190482 8 N 2.553376 5.242915 7.426031 2.770074 4.368843 9 N 9.349627 12.645394 13.141404 8.990535 10.099204 10 C 7.258068 5.827217 6.012552 4.043197 2.083043 11 C 6.608458 3.987048 5.080795 3.766899 1.344796 12 C 4.095296 3.022243 5.800686 2.419284 1.446805 13 C 4.035221 2.884879 4.878792 1.403529 2.488042 14 C 2.848382 2.997892 5.891190 2.440628 3.845752 15 C 3.718427 3.811353 5.632919 2.950475 5.044448 16 C 1.733991 4.213244 7.179886 2.946272 4.275534 17 C 1.718385 6.313909 9.541755 4.990249 5.932941 18 C 2.539956 6.324284 8.795402 4.084170 5.335100 19 C 8.192653 11.533648 12.246718 7.961037 9.107159 20 C 3.986521 7.605639 9.489525 4.752159 6.026629 21 C 4.705034 8.677385 10.826697 6.061865 6.995338 22 C 6.079275 9.900598 11.619285 6.943353 7.894065 23 C 6.761464 10.172621 11.207516 6.746074 7.943067 24 C 6.292605 9.280968 9.921628 5.599773 7.103956 25 C 4.975588 7.967600 8.991516 4.470810 6.097209 26 C 5.263407 2.374592 3.622208 2.357375 2.980393 27 C 6.428859 3.623148 2.346651 2.644328 3.598695 28 C 7.598821 4.075782 1.343872 4.028682 4.599894 29 C 7.840698 3.615033 2.350686 4.942082 5.074825 30 C 6.919824 2.342500 3.607504 4.794215 4.654755 31 C 5.595998 1.355226 4.064711 3.683675 3.645332 32 H 8.055210 6.902148 6.646217 4.771579 3.124541 33 H 6.773022 3.363732 4.866844 4.242406 2.133716 34 H 4.137103 4.783507 5.734884 0.973612 3.220961 35 H 2.847014 2.274162 6.228901 3.356792 4.117600 36 H 2.454659 7.224210 10.620513 6.052892 6.858154 37 H 4.432944 8.679490 11.347460 6.562142 7.241031 38 H 6.778575 10.754660 12.658052 7.960287 8.731839 39 H 7.115230 9.727603 9.768493 5.788758 7.436634 40 H 4.914427 7.362414 7.999896 3.634396 5.621248 41 H 6.572389 4.511610 2.587768 2.245255 3.715901 42 H 8.874971 4.501433 2.594888 5.985299 6.036756 43 H 7.357879 2.554768 4.505993 5.763638 5.389098 44 H 4.133563 2.332086 6.139415 3.359860 2.075978 45 H 3.537302 3.865451 6.737765 2.713015 2.044066 46 H 4.210341 4.653574 5.518564 2.610544 5.164431 47 H 3.469073 4.387679 6.610612 3.935650 5.954223 48 H 4.613156 3.478443 4.914713 3.343569 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460402 6.420461 0.000000 9 N 9.116829 11.207251 7.625278 0.000000 10 C 1.319937 1.359457 5.744924 9.896342 0.000000 11 C 2.203772 1.320711 5.643259 11.272382 2.087475 12 C 2.435966 3.601449 3.344775 9.964527 3.472920 13 C 3.302838 4.373173 2.957474 9.972359 4.272876 14 C 4.627962 5.867186 2.474983 10.038555 5.724090 15 C 5.746759 6.875615 3.182860 10.375932 6.758240 16 C 4.746859 6.430659 1.302565 8.885691 6.005720 17 C 6.066900 8.062179 2.305054 7.760439 7.385191 18 C 5.264114 7.371722 1.379584 6.862648 6.569620 19 C 8.192941 10.340533 6.483006 1.159674 9.058027 20 C 5.627517 7.855861 2.463289 5.387986 6.854565 21 C 6.510467 8.763941 3.726256 4.831168 7.699671 22 C 7.218820 9.473904 4.871042 3.508475 8.300511 23 C 7.146105 9.356956 5.080083 2.595374 8.131496 24 C 6.348322 8.508549 4.247555 3.510072 7.330888 25 C 5.538152 7.718937 2.868361 4.832886 6.652052 26 C 4.004141 4.280312 4.423047 11.315672 4.599574 27 C 4.347224 4.330481 5.191423 11.492868 4.675759 28 C 5.411797 4.865290 6.542587 12.808401 5.491926 29 C 6.105354 5.330964 7.211513 13.891266 6.172505 30 C 5.867024 5.286391 6.683485 13.754276 6.114763 31 C 4.884785 4.780510 5.352266 12.531467 5.377482 32 H 2.098956 2.151016 6.376283 9.609571 1.080719 33 H 3.231882 2.148044 6.120379 12.211253 3.147164 34 H 3.246972 4.988269 1.938008 8.134166 4.363450 35 H 5.105909 6.106400 3.316771 10.932314 6.143109 36 H 6.937401 8.959973 3.347607 7.717571 8.244905 37 H 6.873944 9.084571 4.065369 5.634830 8.089737 38 H 8.036549 10.276327 5.828172 3.489838 9.088376 39 H 6.612134 8.655776 4.887887 3.492756 7.471092 40 H 5.152367 7.215985 2.524635 5.646797 6.236286 41 H 4.136785 4.399816 4.942389 10.693293 4.476060 42 H 7.042120 6.038771 8.286361 14.894311 6.981620 43 H 6.665469 5.967924 7.441368 14.662563 6.889513 44 H 3.260248 3.972112 4.039218 10.879007 4.124443 45 H 2.515573 4.194344 2.734782 9.116701 3.750676 46 H 5.640280 6.899308 3.003177 9.652936 6.634599 47 H 6.653125 7.873717 3.486202 10.574178 7.728593 48 H 6.077382 6.861577 4.185593 11.333117 6.940672 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342387 1.553597 0.000000 14 C 4.761210 2.549915 1.563998 0.000000 15 C 5.837065 3.921436 2.559828 1.535487 0.000000 16 C 5.440855 2.967382 2.521408 1.506383 2.487597 17 C 7.217640 4.773394 4.810863 3.917143 4.684920 18 C 6.661508 4.353955 4.257713 3.669281 4.360468 19 C 10.318065 8.893411 8.893363 8.911167 9.277912 20 C 7.362438 5.317657 5.263311 4.931990 5.495740 21 C 8.331468 6.337349 6.493728 6.138068 6.787780 22 C 9.200953 7.409554 7.556353 7.334691 7.902981 23 C 9.203164 7.604123 7.591230 7.529404 7.943153 24 C 8.334754 6.780048 6.573040 6.590076 6.879384 25 C 7.371505 5.594223 5.324936 5.230494 5.568370 26 C 3.217762 2.512150 1.526222 2.538038 3.004371 27 C 3.596449 3.566518 2.532741 3.629384 3.683211 28 C 4.231153 4.701396 3.806289 4.779449 4.687027 29 C 4.541336 5.062994 4.350544 5.133886 5.128789 30 C 4.241792 4.382729 3.848984 4.427804 4.661915 31 C 3.585087 3.107797 2.563065 3.125048 3.627288 32 H 3.130872 4.459239 5.201456 6.632931 7.612530 33 H 1.080514 2.856852 3.532148 4.814549 5.835187 34 H 4.351469 2.648782 1.924641 2.495960 3.085109 35 H 4.879914 2.752054 2.166736 1.092269 2.154949 36 H 8.142243 5.731521 5.869894 4.953887 5.684894 37 H 8.570700 6.485507 6.781887 6.303514 7.067801 38 H 10.029265 8.261996 8.512832 8.264400 8.883796 39 H 8.587114 7.243803 6.918265 7.065657 7.216580 40 H 6.837640 5.128035 4.621423 4.608463 4.789198 41 H 3.895073 3.805288 2.724304 3.871272 3.833716 42 H 5.364962 6.107469 5.433378 6.185752 6.097079 43 H 4.901133 5.065830 4.698200 5.102196 5.375199 44 H 2.739449 1.090525 2.189893 2.811057 4.229423 45 H 3.310250 1.090397 2.180602 2.759725 4.196318 46 H 6.013992 4.218062 2.779553 2.168796 1.091947 47 H 6.795746 4.716552 3.511107 2.172221 1.092441 48 H 5.800297 4.242882 2.824217 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717081 3.035111 2.503617 3.719898 1.400048 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203120 4.267287 1.435700 2.792613 24 C 5.538080 4.939007 3.764649 2.454370 2.420719 25 C 4.155347 3.756385 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265585 6.752705 27 C 4.883017 7.242771 6.558777 10.508380 7.369656 28 C 6.138802 8.536366 7.912794 11.845063 8.751334 29 C 6.585606 8.990816 8.553177 12.888434 9.542916 30 C 5.873505 8.211965 7.955599 12.700150 9.081656 31 C 4.526805 6.845976 6.597998 11.456122 7.748364 32 H 6.799642 7.999903 7.096274 8.866424 7.171549 33 H 5.699184 7.612358 7.191518 11.226134 8.044354 34 H 2.462902 4.205593 3.185714 7.077232 3.780442 35 H 2.119923 4.266238 4.328774 9.791503 5.699082 36 H 3.490189 1.079737 2.208319 6.610868 2.939437 37 H 4.822909 2.753823 2.728974 4.585131 2.160759 38 H 6.860111 5.077919 4.649085 2.674428 3.403840 39 H 6.179640 5.875498 4.633399 2.675656 3.403791 40 H 3.777276 4.022336 2.685850 4.594619 2.150442 41 H 4.905384 7.146770 6.288546 9.751884 6.912506 42 H 7.650972 10.058721 9.631163 13.907535 10.615004 43 H 6.516477 8.769535 8.653839 13.590470 9.854892 44 H 3.359467 5.097880 4.953239 9.791470 6.061257 45 H 2.575756 3.926623 3.505850 8.032507 4.421614 46 H 2.771999 4.808307 4.204391 8.591997 5.104586 47 H 2.697884 4.501965 4.416672 9.466650 5.610889 48 H 3.440267 5.717018 5.413293 10.251251 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008367 9.045992 9.003606 7.910640 6.707500 27 C 8.683862 9.587461 9.346249 8.140968 7.064486 28 C 10.067081 10.970988 10.707356 9.482133 8.429812 29 C 10.820950 11.824524 11.687965 10.518376 9.384637 30 C 10.294394 11.398297 11.424172 10.348662 9.125611 31 C 8.937413 10.065557 10.151212 9.126061 7.870818 32 H 7.926421 8.358563 8.084658 7.338328 6.851631 33 H 9.043205 9.999661 10.059138 9.171706 8.125492 34 H 5.098518 5.984121 5.823891 4.714531 3.533821 35 H 6.793264 8.061606 8.386628 7.535245 6.162738 36 H 2.942361 4.261483 5.271869 5.280237 4.280306 37 H 1.084486 2.133641 3.385885 3.872653 3.401376 38 H 2.147263 1.083897 2.156817 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245480 9.034176 8.660983 7.402989 6.428286 42 H 11.899075 12.891571 12.727154 11.538006 10.426090 43 H 11.020416 12.176480 12.285885 11.256881 10.001144 44 H 6.998466 8.151111 8.472228 7.719718 6.495226 45 H 5.339944 6.428681 6.725861 6.025068 4.851147 46 H 6.463419 7.450209 7.320509 6.160249 4.928954 47 H 6.816542 7.973401 8.115814 7.142594 5.826646 48 H 7.844933 8.947026 8.939321 7.825663 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571954 5.508156 6.292202 7.062054 7.112968 33 H 3.039467 3.519053 3.894055 3.886006 3.446292 34 H 3.197160 3.608521 4.993063 5.876727 5.635443 35 H 2.757147 4.038902 4.997525 5.053977 4.097898 36 H 7.296655 8.317846 9.606332 10.030241 9.206810 37 H 8.305356 9.121399 10.489987 11.129273 10.478432 38 H 10.017175 10.603368 11.987677 12.810984 12.339042 39 H 8.138892 8.185059 9.473551 10.602774 10.574523 40 H 5.903073 6.145402 7.489185 8.493114 8.325143 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987470 4.922254 4.980825 4.053178 45 H 3.461187 4.469654 5.690325 6.120457 5.429145 46 H 3.332307 3.678807 4.772524 5.478581 5.250835 47 H 4.011282 4.743907 5.668833 5.992902 5.429110 48 H 2.669410 3.205998 3.958347 4.274015 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416061 0.000000 33 H 2.987668 4.161772 0.000000 34 H 4.435530 4.999044 4.917499 0.000000 35 H 2.822258 7.126004 4.727880 3.497594 0.000000 36 H 7.843300 8.811910 8.542828 5.245359 5.211420 37 H 9.099588 8.383370 9.217188 5.628650 6.805500 38 H 10.991822 9.103679 10.832810 7.004677 8.928705 39 H 9.428036 7.388021 9.449307 5.000137 8.073210 40 H 7.128120 6.501692 7.550416 2.758989 5.623689 41 H 3.366856 5.163923 4.095538 3.167663 4.521613 42 H 3.386798 7.822862 4.648138 6.929939 6.061527 43 H 2.135388 7.906588 3.970828 6.557121 4.570428 44 H 2.817158 5.159668 2.705658 3.630503 2.567511 45 H 4.112119 4.598777 3.800780 2.535802 3.068476 46 H 4.260272 7.381374 6.168701 2.655965 3.061226 47 H 4.435389 8.581572 6.759719 3.899532 2.514259 48 H 3.079921 7.835932 5.637747 3.749935 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.727133 2.458311 0.000000 39 H 6.290723 4.956591 4.301983 0.000000 40 H 4.746263 4.297256 4.956165 2.472960 0.000000 41 H 8.222498 8.794606 10.072381 7.344541 5.464501 42 H 11.094230 12.212369 13.882482 11.581787 9.514930 43 H 9.715157 11.120584 13.085355 11.535286 9.242380 44 H 5.988221 7.000902 8.947542 8.244571 6.076740 45 H 4.832407 5.443986 7.240874 6.600377 4.560026 46 H 5.819325 6.901131 8.477557 6.381360 4.040932 47 H 5.394066 7.007708 8.907862 7.553424 5.155225 48 H 6.714879 8.126436 9.937841 8.087033 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469887 5.977603 4.533254 0.000000 45 H 4.538863 7.175535 6.084901 1.772509 0.000000 46 H 3.518094 6.438947 6.085565 4.762008 4.407699 47 H 4.912429 6.912932 6.010022 4.911746 4.850899 48 H 3.563375 5.175716 4.578559 4.426071 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418983613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994447773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000015 0.000002 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2265 859. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 -0.000000011 0.000001353 0.000000805 2 9 0.000000497 0.000001516 0.000001061 3 9 -0.000000884 0.000000011 -0.000000519 4 8 -0.000000036 -0.000000353 -0.000000090 5 7 0.000001137 -0.000000057 0.000000263 6 7 0.000001409 -0.000000990 0.000000019 7 7 0.000001719 -0.000000842 0.000000176 8 7 -0.000000459 0.000000250 -0.000000080 9 7 -0.000000205 -0.000002910 -0.000001755 10 6 0.000001415 -0.000001344 -0.000000146 11 6 0.000001250 -0.000000649 0.000000267 12 6 0.000000714 0.000000192 0.000000535 13 6 -0.000000202 0.000000657 0.000000289 14 6 -0.000000285 0.000001113 0.000000434 15 6 -0.000001428 0.000001321 0.000000185 16 6 -0.000000184 0.000000804 0.000000529 17 6 0.000000012 0.000000749 0.000000458 18 6 -0.000000033 0.000000110 0.000000051 19 6 -0.000000347 -0.000002264 -0.000001625 20 6 -0.000000185 -0.000000443 -0.000000357 21 6 0.000000191 -0.000000740 -0.000000134 22 6 0.000000201 -0.000001355 -0.000000666 23 6 -0.000000054 -0.000001787 -0.000001025 24 6 -0.000000558 -0.000001485 -0.000001120 25 6 -0.000000162 -0.000001057 -0.000000867 26 6 -0.000000139 0.000000695 0.000000257 27 6 -0.000000413 0.000000176 -0.000000229 28 6 -0.000000975 0.000000509 0.000000240 29 6 -0.000000457 0.000001039 0.000000209 30 6 -0.000000065 0.000001399 0.000000817 31 6 -0.000000234 0.000001344 0.000000704 32 1 0.000001703 -0.000001833 -0.000000399 33 1 0.000001388 0.000000220 0.000000594 34 1 -0.000000349 -0.000000292 -0.000000302 35 1 -0.000000235 0.000001441 0.000000784 36 1 0.000000292 0.000000758 0.000000587 37 1 0.000000594 -0.000000403 0.000000091 38 1 0.000000463 -0.000001442 -0.000000590 39 1 -0.000000765 -0.000001895 -0.000001508 40 1 -0.000000722 -0.000000820 -0.000000772 41 1 -0.000000789 -0.000000138 -0.000000403 42 1 -0.000000629 0.000001157 0.000000464 43 1 0.000000016 0.000001881 0.000001135 44 1 0.000001068 0.000000613 0.000000863 45 1 0.000000844 0.000000173 0.000000435 46 1 -0.000001355 0.000000695 -0.000000155 47 1 -0.000001397 0.000001611 0.000000295 48 1 -0.000001352 0.000001308 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002910 RMS 0.000000900 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 0.000000113 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= -1.86D-11 DEPred=-1.51D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00146 0.00255 0.00343 0.00758 0.00810 Eigenvalues --- 0.00868 0.01197 0.01417 0.01576 0.01797 Eigenvalues --- 0.01837 0.01922 0.02007 0.02066 0.02105 Eigenvalues --- 0.02154 0.02167 0.02183 0.02193 0.02208 Eigenvalues --- 0.02217 0.02219 0.02238 0.02243 0.02248 Eigenvalues --- 0.02266 0.02276 0.02288 0.02332 0.02410 Eigenvalues --- 0.02496 0.02693 0.03244 0.03637 0.04091 Eigenvalues --- 0.04466 0.04822 0.05351 0.05564 0.05640 Eigenvalues --- 0.05785 0.06120 0.06626 0.06896 0.07495 Eigenvalues --- 0.08246 0.08384 0.09390 0.09671 0.12526 Eigenvalues --- 0.13787 0.14755 0.15802 0.15926 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16010 Eigenvalues --- 0.16027 0.16045 0.16235 0.17360 0.17712 Eigenvalues --- 0.18777 0.19270 0.21500 0.21914 0.22189 Eigenvalues --- 0.22769 0.22963 0.23233 0.23650 0.24135 Eigenvalues --- 0.24512 0.24718 0.24923 0.24987 0.25101 Eigenvalues --- 0.25246 0.25817 0.25897 0.26519 0.26993 Eigenvalues --- 0.28597 0.29151 0.30182 0.30522 0.32323 Eigenvalues --- 0.32964 0.33594 0.34065 0.34553 0.34622 Eigenvalues --- 0.34641 0.34868 0.34997 0.35206 0.35388 Eigenvalues --- 0.35495 0.35505 0.35560 0.35593 0.35612 Eigenvalues --- 0.35757 0.35891 0.36066 0.36325 0.37857 Eigenvalues --- 0.39200 0.40232 0.40403 0.41049 0.42364 Eigenvalues --- 0.42671 0.43383 0.44745 0.45868 0.46227 Eigenvalues --- 0.46810 0.47096 0.47351 0.47422 0.47795 Eigenvalues --- 0.48068 0.48698 0.48967 0.50602 0.52393 Eigenvalues --- 0.53147 0.53682 0.54115 0.55605 0.59472 Eigenvalues --- 0.63675 0.67498 1.28830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.84535010D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34933 0.32035 0.04606 0.18107 0.10319 Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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-3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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 0.000007 0.000004 NO Predicted change in Energy=-1.100582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926075 6.673619 2 9 0 -2.014893 10.809258 2.836320 3 9 0 2.403623 9.481359 -0.007263 4 8 0 1.073348 8.394772 4.462057 5 7 0 1.118618 11.163860 5.087818 6 7 0 2.143132 10.900728 5.930162 7 7 0 2.713734 12.533323 4.472686 8 7 0 -0.509805 7.358233 6.485057 9 7 0 3.787458 4.284779 11.983445 10 6 0 3.070786 11.746457 5.522199 11 6 0 1.479491 12.132358 4.227435 12 6 0 -0.105672 10.394835 5.142200 13 6 0 -0.065300 9.168628 4.189073 14 6 0 -1.364244 8.316308 4.369031 15 6 0 -1.369505 7.100378 3.431371 16 6 0 -1.497246 7.857248 5.797585 17 6 0 -2.208349 7.236503 8.038570 18 6 0 -0.889729 7.008642 7.764391 19 6 0 2.997260 4.747727 11.272030 20 6 0 0.110878 6.432110 8.681610 21 6 0 -0.107471 6.402861 10.064217 22 6 0 0.833244 5.848472 10.917202 23 6 0 2.017923 5.320049 10.391928 24 6 0 2.251911 5.352300 9.013076 25 6 0 1.301910 5.905496 8.168722 26 6 0 0.057831 9.654015 2.747341 27 6 0 1.183294 9.331069 1.991482 28 6 0 1.306174 9.807591 0.696420 29 6 0 0.343045 10.607170 0.103601 30 6 0 -0.785410 10.935786 0.846429 31 6 0 -0.906476 10.458240 2.140019 32 1 0 4.037306 11.802108 6.002505 33 1 0 0.820273 12.509031 3.458631 34 1 0 0.916362 7.957476 5.317654 35 1 0 -2.220429 8.951932 4.132429 36 1 0 -2.756605 7.022902 8.943900 37 1 0 -1.010541 6.831331 10.484918 38 1 0 0.658949 5.831190 11.986854 39 1 0 3.171143 4.943710 8.609233 40 1 0 1.477222 5.927231 7.099648 41 1 0 1.959083 8.713581 2.423672 42 1 0 0.474341 10.962716 -0.911087 43 1 0 -1.570831 11.558033 0.434449 44 1 0 -0.945005 11.045714 4.894973 45 1 0 -0.214953 10.059211 6.173888 46 1 0 -0.487572 6.482526 3.612482 47 1 0 -2.263698 6.495431 3.598361 48 1 0 -1.361881 7.422252 2.387615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898216 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651715 4.243819 4.788019 0.000000 5 N 5.467716 3.874774 5.517418 2.839274 0.000000 6 N 5.980950 5.183569 6.110276 3.095091 1.352187 7 N 7.656843 5.292447 5.429604 4.451807 2.190482 8 N 2.553376 5.242914 7.426032 2.770075 4.368848 9 N 9.349628 12.645395 13.141405 8.990535 10.099215 10 C 7.258066 5.827213 6.012547 4.043198 2.083043 11 C 6.608452 3.987043 5.080796 3.766902 1.344796 12 C 4.095291 3.022243 5.800687 2.419284 1.446805 13 C 4.035219 2.884878 4.878793 1.403529 2.488042 14 C 2.848382 2.997890 5.891190 2.440628 3.845752 15 C 3.718430 3.811352 5.632918 2.950475 5.044448 16 C 1.733991 4.213242 7.179887 2.946272 4.275534 17 C 1.718385 6.313906 9.541756 4.990248 5.932940 18 C 2.539957 6.324283 8.795402 4.084169 5.335104 19 C 8.192654 11.533649 12.246719 7.961037 9.107170 20 C 3.986522 7.605638 9.489526 4.752159 6.026635 21 C 4.705035 8.677389 10.826701 6.061868 6.995352 22 C 6.079276 9.900602 11.619289 6.943356 7.894080 23 C 6.761465 10.172622 11.207517 6.746074 7.943076 24 C 6.292607 9.280965 9.921625 5.599769 7.103958 25 C 4.975590 7.967595 8.991513 4.470805 6.097209 26 C 5.263406 2.374592 3.622209 2.357376 2.980391 27 C 6.428859 3.623147 2.346651 2.644330 3.598695 28 C 7.598820 4.075782 1.343872 4.028683 4.599893 29 C 7.840696 3.615033 2.350686 4.942083 5.074824 30 C 6.919821 2.342500 3.607504 4.794215 4.654752 31 C 5.595995 1.355226 4.064711 3.683676 3.645329 32 H 8.055210 6.902144 6.646210 4.771579 3.124541 33 H 6.773014 3.363727 4.866849 4.242410 2.133717 34 H 4.137101 4.783507 5.734885 0.973612 3.220967 35 H 2.847014 2.274160 6.228900 3.356792 4.117600 36 H 2.454659 7.224207 10.620513 6.052891 6.858152 37 H 4.432944 8.679497 11.347468 6.562149 7.241050 38 H 6.778575 10.754666 12.658059 7.960292 8.731858 39 H 7.115232 9.727597 9.768487 5.788751 7.436632 40 H 4.914429 7.362406 7.999889 3.634385 5.621239 41 H 6.572390 4.511610 2.587768 2.245257 3.715901 42 H 8.874969 4.501433 2.594888 5.985300 6.036755 43 H 7.357875 2.554768 4.505993 5.763639 5.389095 44 H 4.133555 2.332086 6.139417 3.359860 2.075978 45 H 3.537299 3.865451 6.737765 2.713014 2.044066 46 H 4.210343 4.653573 5.518565 2.610543 5.164431 47 H 3.469078 4.387678 6.610611 3.935650 5.954223 48 H 4.613160 3.478444 4.914711 3.343568 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460409 6.420467 0.000000 9 N 9.116844 11.207269 7.625278 0.000000 10 C 1.319937 1.359457 5.744931 9.896362 0.000000 11 C 2.203772 1.320711 5.643263 11.272396 2.087475 12 C 2.435966 3.601449 3.344777 9.964531 3.472920 13 C 3.302837 4.373173 2.957475 9.972360 4.272875 14 C 4.627962 5.867185 2.474983 10.038554 5.724090 15 C 5.746758 6.875614 3.182856 10.375926 6.758239 16 C 4.746862 6.430660 1.302565 8.885691 6.005722 17 C 6.066904 8.062179 2.305054 7.760440 7.385194 18 C 5.264122 7.371728 1.379584 6.862648 6.569627 19 C 8.192955 10.340551 6.483006 1.159674 9.058046 20 C 5.627527 7.855870 2.463289 5.387986 6.854576 21 C 6.510487 8.763960 3.726257 4.831168 7.699693 22 C 7.218841 9.473925 4.871043 3.508475 8.300535 23 C 7.146119 9.356971 5.080083 2.595374 8.131513 24 C 6.348326 8.508555 4.247554 3.510072 7.330895 25 C 5.538154 7.718940 2.868359 4.832886 6.652055 26 C 4.004138 4.280309 4.423047 11.315673 4.599570 27 C 4.347220 4.330480 5.191424 11.492869 4.675755 28 C 5.411792 4.865287 6.542588 12.808402 5.491921 29 C 6.105350 5.330960 7.211514 13.891268 6.172499 30 C 5.867020 5.286385 6.683485 13.754278 6.114757 31 C 4.884781 4.780505 5.352265 12.531468 5.377477 32 H 2.098956 2.151015 6.376292 9.609595 1.080719 33 H 3.231882 2.148044 6.120382 12.211264 3.147164 34 H 3.246978 4.988276 1.938007 8.134167 4.363458 35 H 5.105910 6.106398 3.316772 10.932314 6.143109 36 H 6.937404 8.959972 3.347606 7.717572 8.244908 37 H 6.873969 9.084595 4.065372 5.634830 8.089764 38 H 8.036574 10.276354 5.828174 3.489838 9.088405 39 H 6.612132 8.655777 4.887885 3.492756 7.471093 40 H 5.152359 7.215978 2.524632 5.646797 6.236279 41 H 4.136781 4.399817 4.942391 10.693293 4.476057 42 H 7.042115 6.038766 8.286361 14.894313 6.981614 43 H 6.665465 5.967918 7.441368 14.662565 6.889507 44 H 3.260249 3.972112 4.039218 10.879011 4.124443 45 H 2.515574 4.194344 2.734784 9.116705 3.750677 46 H 5.640279 6.899309 3.003173 9.652928 6.634599 47 H 6.653126 7.873716 3.486199 10.574172 7.728592 48 H 6.077380 6.861575 4.185590 11.333110 6.940670 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342386 1.553597 0.000000 14 C 4.761209 2.549914 1.563998 0.000000 15 C 5.837064 3.921435 2.559828 1.535487 0.000000 16 C 5.440854 2.967381 2.521408 1.506383 2.487597 17 C 7.217639 4.773392 4.810862 3.917143 4.684920 18 C 6.661511 4.353956 4.257713 3.669281 4.360466 19 C 10.318078 8.893415 8.893364 8.911167 9.277907 20 C 7.362445 5.317659 5.263312 4.931989 5.495737 21 C 8.331483 6.337358 6.493733 6.138070 6.787777 22 C 9.200969 7.409563 7.556357 7.334692 7.902976 23 C 9.203175 7.604127 7.591231 7.529403 7.943148 24 C 8.334757 6.780046 6.573038 6.590073 6.879379 25 C 7.371505 5.594219 5.324932 5.230492 5.568366 26 C 3.217760 2.512150 1.526222 2.538038 3.004372 27 C 3.596448 3.566519 2.532742 3.629384 3.683211 28 C 4.231152 4.701396 3.806289 4.779449 4.687027 29 C 4.541334 5.062995 4.350544 5.133885 5.128788 30 C 4.241788 4.382730 3.848984 4.427803 4.661914 31 C 3.585083 3.107797 2.563064 3.125047 3.627288 32 H 3.130872 4.459239 5.201455 6.632931 7.612529 33 H 1.080514 2.856853 3.532149 4.814547 5.835186 34 H 4.351475 2.648784 1.924642 2.495958 3.085104 35 H 4.879912 2.752054 2.166737 1.092269 2.154949 36 H 8.142241 5.731518 5.869893 4.953887 5.684895 37 H 8.570720 6.485521 6.781895 6.303518 7.067798 38 H 10.029286 8.262008 8.512838 8.264402 8.883791 39 H 8.587112 7.243797 6.918259 7.065654 7.216575 40 H 6.837632 5.128025 4.621415 4.608458 4.789195 41 H 3.895074 3.805289 2.724304 3.871272 3.833716 42 H 5.364960 6.107470 5.433378 6.185751 6.097078 43 H 4.901128 5.065830 4.698200 5.102195 5.375198 44 H 2.739449 1.090525 2.189892 2.811055 4.229422 45 H 3.310250 1.090397 2.180602 2.759726 4.196318 46 H 6.013992 4.218061 2.779553 2.168796 1.091947 47 H 6.795744 4.716552 3.511107 2.172221 1.092441 48 H 5.800296 4.242882 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035110 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243160 5.750362 10.265585 6.752706 27 C 4.883018 7.242771 6.558778 10.508381 7.369657 28 C 6.138801 8.536366 7.912795 11.845064 8.751334 29 C 6.585605 8.990814 8.553177 12.888435 9.542917 30 C 5.873504 8.211963 7.955598 12.700151 9.081656 31 C 4.526804 6.845975 6.597997 11.456123 7.748364 32 H 6.799646 7.999908 7.096283 8.866447 7.171563 33 H 5.699182 7.612355 7.191520 11.226145 8.044359 34 H 2.462901 4.205592 3.185713 7.077233 3.780442 35 H 2.119923 4.266238 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822912 2.753821 2.728975 4.585131 2.160759 38 H 6.860112 5.077918 4.649085 2.674428 3.403840 39 H 6.179638 5.875500 4.633399 2.675656 3.403791 40 H 3.777274 4.022338 2.685850 4.594619 2.150442 41 H 4.905385 7.146771 6.288548 9.751885 6.912507 42 H 7.650971 10.058720 9.631163 13.907536 10.615004 43 H 6.516475 8.769533 8.653837 13.590471 9.854891 44 H 3.359463 5.097875 4.953238 9.791474 6.061258 45 H 2.575756 3.926621 3.505852 8.032511 4.421617 46 H 2.771999 4.808306 4.204388 8.591989 5.104580 47 H 2.697884 4.501967 4.416670 9.466644 5.610885 48 H 3.440267 5.717019 5.413291 10.251245 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008371 9.045996 9.003607 7.910637 6.707496 27 C 8.683866 9.587465 9.346250 8.140965 7.064483 28 C 10.067085 10.970992 10.707357 9.482130 8.429808 29 C 10.820955 11.824528 11.687966 10.518373 9.384633 30 C 10.294398 11.398301 11.424173 10.348659 9.125607 31 C 8.937417 10.065561 10.151213 9.126058 7.870814 32 H 7.926447 8.358591 8.084679 7.338337 6.851637 33 H 9.043218 9.999675 10.059147 9.171709 8.125491 34 H 5.098521 5.984124 5.823892 4.714528 3.533816 35 H 6.793267 8.061609 8.386629 7.535243 6.162736 36 H 2.942358 4.261481 5.271870 5.280240 4.280309 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245484 9.034181 8.660984 7.402986 6.428283 42 H 11.899079 12.891575 12.727155 11.538003 10.426086 43 H 11.020420 12.176484 12.285886 11.256878 10.001140 44 H 6.998473 8.151118 8.472231 7.719715 6.495221 45 H 5.339954 6.428691 6.725865 6.025065 4.851143 46 H 6.463413 7.450202 7.320502 6.160243 4.928949 47 H 6.816537 7.973395 8.115809 7.142591 5.826644 48 H 7.844930 8.947022 8.939316 7.825658 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571949 5.508151 6.292195 7.062047 7.112962 33 H 3.039468 3.519056 3.894058 3.886006 3.446290 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757147 4.038902 4.997523 5.053975 4.097896 36 H 7.296654 8.317846 9.606331 10.030239 9.206808 37 H 8.305364 9.121407 10.489994 11.129281 10.478440 38 H 10.017182 10.603374 11.987683 12.810990 12.339049 39 H 8.138886 8.185053 9.473545 10.602768 10.574517 40 H 5.903064 6.145394 7.489177 8.493107 8.325135 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987471 4.922256 4.980827 4.053180 45 H 3.461188 4.469654 5.690325 6.120458 5.429146 46 H 3.332308 3.678808 4.772526 5.478582 5.250836 47 H 4.011282 4.743907 5.668832 5.992900 5.429108 48 H 2.669411 3.205997 3.958346 4.274014 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416055 0.000000 33 H 2.987665 4.161771 0.000000 34 H 4.435530 4.999051 4.917505 0.000000 35 H 2.822256 7.126005 4.727877 3.497594 0.000000 36 H 7.843298 8.811915 8.542824 5.245357 5.211420 37 H 9.099596 8.383401 9.217205 5.628656 6.805505 38 H 10.991829 9.103713 10.832828 7.004682 8.928709 39 H 9.428030 7.388024 9.449306 5.000131 8.073207 40 H 7.128112 6.501686 7.550409 2.758978 5.623685 41 H 3.366856 5.163919 4.095542 3.167665 4.521613 42 H 3.386798 7.822855 4.648139 6.929940 6.061525 43 H 2.135388 7.906581 3.970825 6.557121 4.570426 44 H 2.817159 5.159669 2.705657 3.630504 2.567509 45 H 4.112120 4.598779 3.800780 2.535804 3.068479 46 H 4.260273 7.381375 6.168702 2.655959 3.061226 47 H 4.435388 8.581572 6.759717 3.899528 2.514259 48 H 3.079922 7.835930 5.637747 3.749931 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746268 4.297257 4.956165 2.472959 0.000000 41 H 8.222499 8.794613 10.072387 7.344535 5.464494 42 H 11.094229 12.212377 13.882489 11.581781 9.514922 43 H 9.715154 11.120592 13.085362 11.535280 9.242372 44 H 5.988215 7.000914 8.947552 8.244565 6.076729 45 H 4.832405 5.444001 7.240886 6.600372 4.560016 46 H 5.819325 6.901126 8.477550 6.381354 4.040928 47 H 5.394068 7.007703 8.907855 7.553421 5.155225 48 H 6.714880 8.126435 9.937837 8.087027 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469888 5.977605 4.533255 0.000000 45 H 4.538863 7.175536 6.084902 1.772509 0.000000 46 H 3.518096 6.438948 6.085566 4.762007 4.407698 47 H 4.912429 6.912931 6.010020 4.911744 4.850899 48 H 3.563374 5.175715 4.578559 4.426072 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418727179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994191245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000015 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2373 2263. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2262 856. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000022 0.000001247 0.000000786 2 9 0.000000400 0.000001621 0.000001090 3 9 -0.000001050 0.000000064 -0.000000402 4 8 -0.000000255 -0.000000189 -0.000000285 5 7 0.000001211 -0.000000416 0.000000177 6 7 0.000001232 -0.000000858 0.000000139 7 7 0.000001590 -0.000001048 0.000000043 8 7 -0.000000293 0.000000320 -0.000000011 9 7 -0.000000128 -0.000002931 -0.000001672 10 6 0.000001531 -0.000001283 -0.000000132 11 6 0.000001341 -0.000000201 0.000000358 12 6 0.000000802 0.000000341 0.000000516 13 6 -0.000000076 0.000000388 0.000000362 14 6 -0.000000321 0.000001125 0.000000411 15 6 -0.000001385 0.000001190 0.000000173 16 6 -0.000000232 0.000000746 0.000000461 17 6 0.000000013 0.000000684 0.000000512 18 6 -0.000000091 0.000000161 -0.000000016 19 6 -0.000000536 -0.000002132 -0.000001818 20 6 -0.000000162 -0.000000479 -0.000000358 21 6 0.000000261 -0.000000662 -0.000000092 22 6 0.000000350 -0.000001263 -0.000000682 23 6 0.000000043 -0.000001860 -0.000000950 24 6 -0.000000608 -0.000001633 -0.000001001 25 6 -0.000000295 -0.000001112 -0.000000851 26 6 -0.000000099 0.000000662 0.000000225 27 6 -0.000000566 0.000000219 -0.000000109 28 6 -0.000000737 0.000000458 -0.000000007 29 6 -0.000000475 0.000001042 0.000000362 30 6 -0.000000111 0.000001425 0.000000802 31 6 -0.000000115 0.000001248 0.000000645 32 1 0.000001689 -0.000001856 -0.000000377 33 1 0.000001395 0.000000142 0.000000622 34 1 -0.000000338 -0.000000236 -0.000000262 35 1 -0.000000171 0.000001437 0.000000798 36 1 0.000000256 0.000000761 0.000000577 37 1 0.000000620 -0.000000293 0.000000060 38 1 0.000000524 -0.000001337 -0.000000622 39 1 -0.000000847 -0.000001971 -0.000001505 40 1 -0.000000794 -0.000000912 -0.000000813 41 1 -0.000000774 -0.000000175 -0.000000393 42 1 -0.000000596 0.000001165 0.000000442 43 1 0.000000037 0.000001887 0.000001134 44 1 0.000001053 0.000000651 0.000000860 45 1 0.000000873 0.000000146 0.000000415 46 1 -0.000001405 0.000000737 -0.000000155 47 1 -0.000001421 0.000001609 0.000000311 48 1 -0.000001361 0.000001372 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002931 RMS 0.000000899 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 0.000000428 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= 3.14D-11 DEPred=-1.10D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00197 0.00286 0.00439 0.00802 0.00885 Eigenvalues --- 0.01074 0.01203 0.01447 0.01585 0.01795 Eigenvalues --- 0.01876 0.01950 0.02033 0.02102 0.02110 Eigenvalues --- 0.02154 0.02171 0.02189 0.02204 0.02208 Eigenvalues --- 0.02217 0.02230 0.02242 0.02251 0.02258 Eigenvalues --- 0.02265 0.02283 0.02302 0.02368 0.02440 Eigenvalues --- 0.02518 0.02775 0.03413 0.04003 0.04503 Eigenvalues --- 0.04533 0.04968 0.05501 0.05566 0.05627 Eigenvalues --- 0.05885 0.06122 0.06611 0.07089 0.07406 Eigenvalues --- 0.08109 0.08325 0.09482 0.10848 0.12978 Eigenvalues --- 0.13486 0.15344 0.15827 0.15897 0.15993 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16025 0.16044 0.16205 0.17324 0.18105 Eigenvalues --- 0.18787 0.19444 0.21308 0.21907 0.22149 Eigenvalues --- 0.22869 0.22994 0.23455 0.23993 0.24392 Eigenvalues --- 0.24680 0.24706 0.24914 0.24988 0.25098 Eigenvalues --- 0.25386 0.25875 0.25955 0.26595 0.27236 Eigenvalues --- 0.28351 0.29131 0.30220 0.30582 0.32952 Eigenvalues --- 0.33285 0.33729 0.34274 0.34590 0.34593 Eigenvalues --- 0.34615 0.34856 0.35134 0.35319 0.35410 Eigenvalues --- 0.35503 0.35525 0.35565 0.35589 0.35602 Eigenvalues --- 0.35712 0.35885 0.36056 0.36250 0.36965 Eigenvalues --- 0.38472 0.40696 0.40920 0.42027 0.42655 Eigenvalues --- 0.43155 0.43565 0.45279 0.45896 0.46415 Eigenvalues --- 0.46828 0.47072 0.47240 0.47501 0.47805 Eigenvalues --- 0.48022 0.48600 0.48976 0.50714 0.52286 Eigenvalues --- 0.53170 0.53695 0.53884 0.55693 0.59569 Eigenvalues --- 0.63570 0.67730 1.28375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.84075395D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31271 0.40157 0.10403 -0.04280 0.22448 Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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0.00000 0.00000 0.00000 0.00000 3.13812 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83219 0.00000 0.00000 0.00000 -0.00001 2.83219 D74 -0.30761 0.00000 0.00000 0.00000 -0.00001 -0.30761 D75 -0.32106 0.00000 0.00000 0.00000 -0.00001 -0.32107 D76 2.82233 0.00000 0.00000 0.00000 -0.00001 2.82232 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.743818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926065 6.673615 2 9 0 -2.014892 10.809261 2.836323 3 9 0 2.403621 9.481360 -0.007265 4 8 0 1.073347 8.394769 4.462055 5 7 0 1.118620 11.163855 5.087821 6 7 0 2.143132 10.900721 5.930166 7 7 0 2.713739 12.533315 4.472691 8 7 0 -0.509806 7.358233 6.485056 9 7 0 3.787462 4.284793 11.983448 10 6 0 3.070789 11.746448 5.522204 11 6 0 1.479496 12.132352 4.227438 12 6 0 -0.105672 10.394832 5.142201 13 6 0 -0.065301 9.168626 4.189072 14 6 0 -1.364246 8.316308 4.369030 15 6 0 -1.369508 7.100379 3.431367 16 6 0 -1.497248 7.857246 5.797583 17 6 0 -2.208352 7.236494 8.038566 18 6 0 -0.889731 7.008639 7.764389 19 6 0 2.997264 4.747738 11.272032 20 6 0 0.110878 6.432110 8.681608 21 6 0 -0.107471 6.402865 10.064216 22 6 0 0.833246 5.848480 10.917202 23 6 0 2.017925 5.320056 10.391929 24 6 0 2.251912 5.352304 9.013076 25 6 0 1.301910 5.905496 8.168721 26 6 0 0.057830 9.654016 2.747341 27 6 0 1.183293 9.331068 1.991481 28 6 0 1.306173 9.807593 0.696420 29 6 0 0.343044 10.607174 0.103602 30 6 0 -0.785410 10.935790 0.846431 31 6 0 -0.906476 10.458242 2.140020 32 1 0 4.037308 11.802098 6.002512 33 1 0 0.820280 12.509027 3.458633 34 1 0 0.916360 7.957473 5.317653 35 1 0 -2.220431 8.951933 4.132429 36 1 0 -2.756608 7.022890 8.943896 37 1 0 -1.010540 6.831336 10.484917 38 1 0 0.658952 5.831202 11.986854 39 1 0 3.171144 4.943713 8.609233 40 1 0 1.477222 5.927228 7.099647 41 1 0 1.959081 8.713580 2.423669 42 1 0 0.474340 10.962721 -0.911085 43 1 0 -1.570831 11.558039 0.434453 44 1 0 -0.945003 11.045713 4.894974 45 1 0 -0.214954 10.059208 6.173889 46 1 0 -0.487575 6.482527 3.612477 47 1 0 -2.263701 6.495432 3.598358 48 1 0 -1.361885 7.422255 2.387612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651717 4.243819 4.788019 0.000000 5 N 5.467721 3.874775 5.517419 2.839273 0.000000 6 N 5.980954 5.183570 6.110280 3.095091 1.352187 7 N 7.656848 5.292449 5.429605 4.451805 2.190482 8 N 2.553376 5.242912 7.426032 2.770074 4.368843 9 N 9.349628 12.645390 13.141404 8.990533 10.099202 10 C 7.258071 5.827215 6.012551 4.043198 2.083043 11 C 6.608459 3.987044 5.080795 3.766900 1.344796 12 C 4.095297 3.022242 5.800687 2.419285 1.446805 13 C 4.035222 2.884878 4.878793 1.403529 2.488042 14 C 2.848383 2.997890 5.891190 2.440628 3.845751 15 C 3.718427 3.811352 5.632918 2.950475 5.044448 16 C 1.733991 4.213242 7.179887 2.946273 4.275534 17 C 1.718385 6.313907 9.541756 4.990249 5.932943 18 C 2.539957 6.324283 8.795403 4.084169 5.335102 19 C 8.192654 11.533644 12.246718 7.961035 9.107158 20 C 3.986522 7.605637 9.489526 4.752158 6.026629 21 C 4.705035 8.677386 10.826700 6.061866 6.995344 22 C 6.079276 9.900598 11.619288 6.943353 7.894069 23 C 6.761465 10.172618 11.207517 6.746072 7.943066 24 C 6.292606 9.280963 9.921626 5.599768 7.103950 25 C 4.975590 7.967595 8.991514 4.470805 6.097203 26 C 5.263408 2.374592 3.622209 2.357376 2.980392 27 C 6.428860 3.623147 2.346651 2.644330 3.598696 28 C 7.598821 4.075782 1.343872 4.028683 4.599894 29 C 7.840698 3.615033 2.350686 4.942084 5.074825 30 C 6.919824 2.342500 3.607504 4.794216 4.654753 31 C 5.595998 1.355226 4.064711 3.683676 3.645330 32 H 8.055214 6.902145 6.646215 4.771579 3.124541 33 H 6.773022 3.363730 4.866845 4.242407 2.133717 34 H 4.137103 4.783506 5.734886 0.973612 3.220965 35 H 2.847015 2.274160 6.228901 3.356792 4.117600 36 H 2.454659 7.224209 10.620514 6.052892 6.858156 37 H 4.432945 8.679493 11.347466 6.562147 7.241042 38 H 6.778575 10.754661 12.658057 7.960289 8.731847 39 H 7.115232 9.727596 9.768489 5.788750 7.436624 40 H 4.914429 7.362407 7.999891 3.634386 5.621236 41 H 6.572391 4.511610 2.587768 2.245257 3.715902 42 H 8.874971 4.501433 2.594888 5.985301 6.036756 43 H 7.357877 2.554768 4.505993 5.763639 5.389096 44 H 4.133563 2.332084 6.139416 3.359860 2.075978 45 H 3.537304 3.865450 6.737766 2.713016 2.044066 46 H 4.210341 4.653573 5.518563 2.610542 5.164430 47 H 3.469074 4.387678 6.610610 3.935650 5.954222 48 H 4.613157 3.478444 4.914711 3.343569 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460404 6.420462 0.000000 9 N 9.116828 11.207251 7.625278 0.000000 10 C 1.319937 1.359457 5.744926 9.896342 0.000000 11 C 2.203772 1.320711 5.643259 11.272381 2.087475 12 C 2.435966 3.601449 3.344774 9.964524 3.472920 13 C 3.302837 4.373172 2.957473 9.972357 4.272875 14 C 4.627962 5.867185 2.474983 10.038554 5.724090 15 C 5.746759 6.875613 3.182859 10.375931 6.758239 16 C 4.746861 6.430660 1.302565 8.885691 6.005722 17 C 6.066904 8.062181 2.305054 7.760440 7.385194 18 C 5.264118 7.371725 1.379584 6.862647 6.569623 19 C 8.192940 10.340533 6.483005 1.159674 9.058028 20 C 5.627519 7.855862 2.463289 5.387986 6.854567 21 C 6.510475 8.763949 3.726257 4.831168 7.699681 22 C 7.218827 9.473911 4.871043 3.508474 8.300519 23 C 7.146105 9.356957 5.080083 2.595374 8.131497 24 C 6.348315 8.508543 4.247555 3.510072 7.330882 25 C 5.538146 7.718931 2.868360 4.832886 6.652046 26 C 4.004140 4.280310 4.423047 11.315670 4.599572 27 C 4.347223 4.330480 5.191424 11.492867 4.675758 28 C 5.411796 4.865288 6.542587 12.808400 5.491924 29 C 6.105353 5.330962 7.211513 13.891265 6.172502 30 C 5.867022 5.286387 6.683484 13.754274 6.114760 31 C 4.884783 4.780507 5.352265 12.531464 5.377479 32 H 2.098956 2.151015 6.376286 9.609572 1.080719 33 H 3.231882 2.148044 6.120379 12.211251 3.147164 34 H 3.246975 4.988272 1.938007 8.134165 4.363454 35 H 5.105910 6.106399 3.316771 10.932313 6.143109 36 H 6.937406 8.959976 3.347606 7.717572 8.244910 37 H 6.873958 9.084585 4.065371 5.634829 8.089752 38 H 8.036559 10.276338 5.828173 3.489837 9.088388 39 H 6.612122 8.655765 4.887886 3.492756 7.471080 40 H 5.152354 7.215973 2.524634 5.646797 6.236273 41 H 4.136784 4.399816 4.942391 10.693292 4.476059 42 H 7.042118 6.038768 8.286361 14.894310 6.981618 43 H 6.665467 5.967920 7.441367 14.662561 6.889509 44 H 3.260249 3.972112 4.039216 10.879004 4.124443 45 H 2.515574 4.194344 2.734781 9.116698 3.750677 46 H 5.640279 6.899306 3.003176 9.652934 6.634597 47 H 6.653125 7.873716 3.486201 10.574178 7.728592 48 H 6.077381 6.861575 4.185593 11.333116 6.940671 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761209 2.549914 1.563998 0.000000 15 C 5.837063 3.921435 2.559828 1.535487 0.000000 16 C 5.440854 2.967382 2.521408 1.506383 2.487597 17 C 7.217642 4.773395 4.810864 3.917143 4.684919 18 C 6.661508 4.353955 4.257713 3.669281 4.360467 19 C 10.318064 8.893408 8.893361 8.911167 9.277911 20 C 7.362439 5.317656 5.263311 4.931990 5.495740 21 C 8.331474 6.337353 6.493730 6.138069 6.787779 22 C 9.200958 7.409556 7.556354 7.334691 7.902980 23 C 9.203164 7.604121 7.591228 7.529403 7.943152 24 C 8.334747 6.780042 6.573036 6.590074 6.879384 25 C 7.371499 5.594216 5.324931 5.230493 5.568370 26 C 3.217759 2.512150 1.526222 2.538038 3.004371 27 C 3.596447 3.566519 2.532742 3.629384 3.683210 28 C 4.231151 4.701396 3.806290 4.779449 4.687026 29 C 4.541334 5.062994 4.350544 5.133885 5.128788 30 C 4.241788 4.382729 3.848984 4.427803 4.661914 31 C 3.585083 3.107796 2.563064 3.125047 3.627288 32 H 3.130872 4.459239 5.201455 6.632931 7.612529 33 H 1.080514 2.856853 3.532148 4.814547 5.835185 34 H 4.351471 2.648783 1.924641 2.495959 3.085106 35 H 4.879913 2.752054 2.166737 1.092269 2.154949 36 H 8.142245 5.731522 5.869895 4.953887 5.684894 37 H 8.570711 6.485515 6.781892 6.303516 7.067800 38 H 10.029273 8.262000 8.512834 8.264401 8.883795 39 H 8.587103 7.243793 6.918258 7.065655 7.216581 40 H 6.837628 5.128024 4.621416 4.608461 4.789200 41 H 3.895072 3.805289 2.724305 3.871272 3.833715 42 H 5.364960 6.107470 5.433378 6.185751 6.097078 43 H 4.901129 5.065830 4.698200 5.102195 5.375198 44 H 2.739449 1.090525 2.189892 2.811056 4.229422 45 H 3.310250 1.090397 2.180603 2.759726 4.196318 46 H 6.013990 4.218061 2.779552 2.168796 1.091947 47 H 6.795744 4.716552 3.511107 2.172221 1.092441 48 H 5.800295 4.242882 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265583 6.752705 27 C 4.883018 7.242772 6.558778 10.508379 7.369656 28 C 6.138802 8.536366 7.912795 11.845062 8.751334 29 C 6.585605 8.990816 8.553177 12.888433 9.542916 30 C 5.873504 8.211965 7.955598 12.700148 9.081655 31 C 4.526804 6.845976 6.597997 11.456120 7.748362 32 H 6.799645 7.999908 7.096278 8.866426 7.171553 33 H 5.699183 7.612359 7.191519 11.226133 8.044354 34 H 2.462902 4.205593 3.185713 7.077230 3.780441 35 H 2.119923 4.266238 4.328775 9.791503 5.699082 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822911 2.753822 2.728975 4.585130 2.160759 38 H 6.860111 5.077919 4.649085 2.674428 3.403840 39 H 6.179639 5.875499 4.633399 2.675656 3.403791 40 H 3.777275 4.022338 2.685851 4.594618 2.150442 41 H 4.905386 7.146772 6.288548 9.751884 6.912507 42 H 7.650972 10.058721 9.631163 13.907534 10.615004 43 H 6.516475 8.769534 8.653837 13.590467 9.854890 44 H 3.359465 5.097880 4.953238 9.791467 6.061255 45 H 2.575757 3.926624 3.505851 8.032504 4.421613 46 H 2.771999 4.808306 4.204390 8.591995 5.104585 47 H 2.697884 4.501965 4.416672 9.466650 5.610889 48 H 3.440268 5.717018 5.413293 10.251250 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045993 9.003605 7.910636 6.707496 27 C 8.683864 9.587463 9.346248 8.140965 7.064483 28 C 10.067083 10.970990 10.707356 9.482130 8.429809 29 C 10.820952 11.824525 11.687964 10.518373 9.384634 30 C 10.294395 11.398298 11.424171 10.348658 9.125607 31 C 8.937414 10.065558 10.151210 9.126057 7.870813 32 H 7.926433 8.358573 8.084661 7.338322 6.851626 33 H 9.043211 9.999665 10.059137 9.171701 8.125486 34 H 5.098520 5.984122 5.823890 4.714526 3.533816 35 H 6.793265 8.061607 8.386628 7.535244 6.162736 36 H 2.942360 4.261482 5.271870 5.280239 4.280308 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245483 9.034179 8.660983 7.402986 6.428284 42 H 11.899077 12.891573 12.727154 11.538003 10.426087 43 H 11.020417 12.176480 12.285883 11.256877 10.001140 44 H 6.998469 8.151112 8.472225 7.719711 6.495219 45 H 5.339948 6.428684 6.725858 6.025061 4.851140 46 H 6.463418 7.450208 7.320508 6.160249 4.928954 47 H 6.816540 7.973400 8.115814 7.142596 5.826648 48 H 7.844932 8.947026 8.939320 7.825663 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571952 5.508154 6.292199 7.062051 7.112965 33 H 3.039466 3.519053 3.894054 3.886004 3.446289 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757147 4.038902 4.997524 5.053976 4.097896 36 H 7.296655 8.317847 9.606332 10.030241 9.206809 37 H 8.305361 9.121404 10.489992 11.129278 10.478436 38 H 10.017178 10.603371 11.987680 12.810987 12.339045 39 H 8.138886 8.185053 9.473546 10.602769 10.574517 40 H 5.903066 6.145396 7.489180 8.493109 8.325137 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987470 4.922255 4.980826 4.053178 45 H 3.461188 4.469655 5.690325 6.120458 5.429145 46 H 3.332307 3.678806 4.772524 5.478580 5.250835 47 H 4.011282 4.743906 5.668831 5.992901 5.429109 48 H 2.669411 3.205997 3.958346 4.274014 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416058 0.000000 33 H 2.987665 4.161771 0.000000 34 H 4.435530 4.999048 4.917502 0.000000 35 H 2.822257 7.126005 4.727879 3.497594 0.000000 36 H 7.843300 8.811916 8.542830 5.245358 5.211421 37 H 9.099592 8.383388 9.217198 5.628654 6.805503 38 H 10.991824 9.103693 10.832817 7.004679 8.928707 39 H 9.428030 7.388009 9.449297 5.000131 8.073208 40 H 7.128113 6.501679 7.550406 2.758979 5.623687 41 H 3.366856 5.163922 4.095538 3.167665 4.521613 42 H 3.386798 7.822859 4.648136 6.929940 6.061525 43 H 2.135388 7.906584 3.970825 6.557121 4.570426 44 H 2.817158 5.159669 2.705658 3.630503 2.567510 45 H 4.112119 4.598779 3.800781 2.535804 3.068477 46 H 4.260272 7.381373 6.168699 2.655961 3.061226 47 H 4.435388 8.581571 6.759717 3.899529 2.514260 48 H 3.079922 7.835931 5.637746 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222500 8.794612 10.072385 7.344535 5.464495 42 H 11.094230 12.212374 13.882485 11.581782 9.514925 43 H 9.715156 11.120587 13.085357 11.535280 9.242374 44 H 5.988221 7.000909 8.947545 8.244562 6.076730 45 H 4.832409 5.443995 7.240878 6.600368 4.560016 46 H 5.819324 6.901130 8.477555 6.381360 4.040933 47 H 5.394066 7.007706 8.907860 7.553426 5.155229 48 H 6.714879 8.126436 9.937841 8.087033 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469887 5.977604 4.533253 0.000000 45 H 4.538864 7.175536 6.084901 1.772508 0.000000 46 H 3.518094 6.438947 6.085565 4.762007 4.407698 47 H 4.912428 6.912931 6.010021 4.911745 4.850899 48 H 3.563374 5.175715 4.578559 4.426071 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419734131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4995198206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000060 0.000001348 0.000000829 2 9 0.000000362 0.000001620 0.000001086 3 9 -0.000001066 0.000000078 -0.000000378 4 8 -0.000000316 -0.000000132 -0.000000255 5 7 0.000001192 -0.000000441 0.000000259 6 7 0.000001188 -0.000000869 -0.000000004 7 7 0.000001669 -0.000000990 0.000000074 8 7 -0.000000259 0.000000155 0.000000002 9 7 -0.000000210 -0.000002912 -0.000001772 10 6 0.000001530 -0.000001259 -0.000000117 11 6 0.000001329 -0.000000249 0.000000418 12 6 0.000000841 0.000000316 0.000000478 13 6 -0.000000036 0.000000406 0.000000299 14 6 -0.000000395 0.000001003 0.000000392 15 6 -0.000001281 0.000001187 0.000000190 16 6 -0.000000241 0.000000795 0.000000404 17 6 0.000000101 0.000000757 0.000000503 18 6 -0.000000081 0.000000133 0.000000003 19 6 -0.000000155 -0.000002367 -0.000001432 20 6 -0.000000122 -0.000000500 -0.000000360 21 6 0.000000250 -0.000000666 -0.000000264 22 6 0.000000149 -0.000001274 -0.000000630 23 6 -0.000000123 -0.000001777 -0.000001086 24 6 -0.000000527 -0.000001567 -0.000001198 25 6 -0.000000455 -0.000000969 -0.000000792 26 6 -0.000000171 0.000000662 0.000000268 27 6 -0.000000573 0.000000271 -0.000000073 28 6 -0.000000689 0.000000455 -0.000000042 29 6 -0.000000503 0.000001027 0.000000397 30 6 -0.000000132 0.000001405 0.000000769 31 6 -0.000000037 0.000001227 0.000000685 32 1 0.000001694 -0.000001848 -0.000000380 33 1 0.000001347 0.000000147 0.000000606 34 1 -0.000000326 -0.000000252 -0.000000254 35 1 -0.000000158 0.000001443 0.000000793 36 1 0.000000254 0.000000794 0.000000576 37 1 0.000000588 -0.000000341 0.000000046 38 1 0.000000516 -0.000001423 -0.000000599 39 1 -0.000000809 -0.000001944 -0.000001476 40 1 -0.000000766 -0.000000843 -0.000000806 41 1 -0.000000749 -0.000000175 -0.000000395 42 1 -0.000000601 0.000001153 0.000000429 43 1 0.000000040 0.000001860 0.000001114 44 1 0.000001026 0.000000693 0.000000851 45 1 0.000000916 0.000000132 0.000000426 46 1 -0.000001453 0.000000746 -0.000000159 47 1 -0.000001456 0.000001595 0.000000322 48 1 -0.000001362 0.000001389 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002912 RMS 0.000000896 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 0.000000133 RMS 0.000000035 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= 5.50D-11 DEPred=-5.74D-12 R=-9.58D+00 Trust test=-9.58D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00174 0.00335 0.00421 0.00742 0.00797 Eigenvalues --- 0.01098 0.01214 0.01465 0.01652 0.01815 Eigenvalues --- 0.01960 0.02038 0.02078 0.02105 0.02145 Eigenvalues --- 0.02168 0.02171 0.02203 0.02207 0.02212 Eigenvalues --- 0.02218 0.02233 0.02241 0.02250 0.02259 Eigenvalues --- 0.02268 0.02290 0.02301 0.02412 0.02497 Eigenvalues --- 0.02770 0.03202 0.03949 0.04267 0.04503 Eigenvalues --- 0.04889 0.05181 0.05342 0.05555 0.05628 Eigenvalues --- 0.05960 0.06437 0.06648 0.07440 0.07689 Eigenvalues --- 0.08226 0.08602 0.09432 0.11068 0.12776 Eigenvalues --- 0.14569 0.15309 0.15835 0.15941 0.15984 Eigenvalues --- 0.15994 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16031 0.16046 0.16126 0.18042 0.18504 Eigenvalues --- 0.19227 0.19549 0.21797 0.21968 0.22471 Eigenvalues --- 0.22967 0.23073 0.23452 0.23997 0.24352 Eigenvalues --- 0.24655 0.24736 0.24916 0.25007 0.25064 Eigenvalues --- 0.25457 0.25862 0.26465 0.26948 0.27476 Eigenvalues --- 0.28841 0.29048 0.30105 0.30467 0.32163 Eigenvalues --- 0.33077 0.33532 0.34046 0.34586 0.34607 Eigenvalues --- 0.34720 0.34850 0.34997 0.35098 0.35388 Eigenvalues --- 0.35487 0.35513 0.35563 0.35567 0.35595 Eigenvalues --- 0.35893 0.35971 0.36043 0.36218 0.36956 Eigenvalues --- 0.38756 0.39564 0.41131 0.42421 0.42804 Eigenvalues --- 0.43149 0.44952 0.45133 0.45872 0.46719 Eigenvalues --- 0.46932 0.47024 0.47365 0.47539 0.47836 Eigenvalues --- 0.48047 0.48569 0.49083 0.50633 0.52326 Eigenvalues --- 0.53033 0.53841 0.54024 0.55725 0.59603 Eigenvalues --- 0.63506 0.67890 1.27996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.22535210D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.55497 0.36795 0.28263 0.06206 -0.26762 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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-3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? 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=-3.244483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926071 6.673618 2 9 0 -2.014894 10.809258 2.836320 3 9 0 2.403622 9.481359 -0.007264 4 8 0 1.073347 8.394772 4.462056 5 7 0 1.118619 11.163857 5.087820 6 7 0 2.143126 10.900728 5.930173 7 7 0 2.713741 12.533314 4.472692 8 7 0 -0.509806 7.358235 6.485057 9 7 0 3.787461 4.284784 11.983444 10 6 0 3.070785 11.746453 5.522212 11 6 0 1.479500 12.132349 4.227434 12 6 0 -0.105674 10.394835 5.142199 13 6 0 -0.065301 9.168628 4.189072 14 6 0 -1.364246 8.316309 4.369031 15 6 0 -1.369507 7.100379 3.431370 16 6 0 -1.497248 7.857248 5.797584 17 6 0 -2.208351 7.236499 8.038569 18 6 0 -0.889730 7.008642 7.764390 19 6 0 2.997263 4.747732 11.272028 20 6 0 0.110879 6.432111 8.681609 21 6 0 -0.107469 6.402864 10.064217 22 6 0 0.833247 5.848477 10.917201 23 6 0 2.017926 5.320053 10.391927 24 6 0 2.251912 5.352302 9.013074 25 6 0 1.301910 5.905496 8.168720 26 6 0 0.057830 9.654016 2.747340 27 6 0 1.183293 9.331069 1.991481 28 6 0 1.306173 9.807592 0.696419 29 6 0 0.343044 10.607171 0.103600 30 6 0 -0.785411 10.935787 0.846429 31 6 0 -0.906477 10.458240 2.140018 32 1 0 4.037301 11.802106 6.002525 33 1 0 0.820288 12.509019 3.458622 34 1 0 0.916360 7.957476 5.317654 35 1 0 -2.220431 8.951933 4.132429 36 1 0 -2.756606 7.022896 8.943899 37 1 0 -1.010538 6.831335 10.484918 38 1 0 0.658954 5.831197 11.986853 39 1 0 3.171144 4.943711 8.609230 40 1 0 1.477222 5.927230 7.099646 41 1 0 1.959081 8.713581 2.423671 42 1 0 0.474340 10.962717 -0.911087 43 1 0 -1.570832 11.558034 0.434449 44 1 0 -0.945004 11.045716 4.894969 45 1 0 -0.214959 10.059214 6.173887 46 1 0 -0.487574 6.482528 3.612480 47 1 0 -2.263699 6.495431 3.598360 48 1 0 -1.361884 7.422253 2.387614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898218 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467718 3.874777 5.517419 2.839272 0.000000 6 N 5.980948 5.183573 6.110289 3.095095 1.352187 7 N 7.656845 5.292455 5.429605 4.451802 2.190482 8 N 2.553376 5.242913 7.426032 2.770074 4.368844 9 N 9.349628 12.645393 13.141403 8.990533 10.099207 10 C 7.258065 5.827219 6.012558 4.043199 2.083043 11 C 6.608458 3.987049 5.080789 3.766895 1.344796 12 C 4.095295 3.022242 5.800687 2.419285 1.446805 13 C 4.035221 2.884878 4.878793 1.403529 2.488042 14 C 2.848383 2.997890 5.891190 2.440628 3.845751 15 C 3.718429 3.811350 5.632918 2.950475 5.044447 16 C 1.733991 4.213242 7.179887 2.946273 4.275533 17 C 1.718385 6.313908 9.541756 4.990248 5.932941 18 C 2.539957 6.324283 8.795402 4.084169 5.335101 19 C 8.192654 11.533647 12.246717 7.961035 9.107162 20 C 3.986522 7.605638 9.489525 4.752157 6.026630 21 C 4.705035 8.677389 10.826700 6.061866 6.995346 22 C 6.079276 9.900601 11.619287 6.943353 7.894073 23 C 6.761465 10.172621 11.207515 6.746072 7.943069 24 C 6.292607 9.280964 9.921624 5.599768 7.103953 25 C 4.975590 7.967595 8.991512 4.470804 6.097204 26 C 5.263408 2.374592 3.622209 2.357376 2.980393 27 C 6.428860 3.623147 2.346651 2.644330 3.598696 28 C 7.598821 4.075782 1.343872 4.028683 4.599895 29 C 7.840698 3.615033 2.350686 4.942084 5.074826 30 C 6.919824 2.342499 3.607504 4.794216 4.654755 31 C 5.595998 1.355226 4.064711 3.683676 3.645332 32 H 8.055207 6.902150 6.646227 4.771582 3.124541 33 H 6.773023 3.363734 4.866830 4.242399 2.133717 34 H 4.137101 4.783506 5.734886 0.973611 3.220964 35 H 2.847015 2.274159 6.228901 3.356793 4.117601 36 H 2.454659 7.224209 10.620513 6.052891 6.858153 37 H 4.432946 8.679497 11.347467 6.562147 7.241044 38 H 6.778576 10.754665 12.658056 7.960289 8.731850 39 H 7.115232 9.727597 9.768486 5.788750 7.436626 40 H 4.914429 7.362406 7.999889 3.634385 5.621237 41 H 6.572391 4.511610 2.587768 2.245258 3.715901 42 H 8.874971 4.501432 2.594889 5.985301 6.036758 43 H 7.357877 2.554768 4.505993 5.763639 5.389098 44 H 4.133563 2.332084 6.139413 3.359860 2.075979 45 H 3.537300 3.865449 6.737767 2.713017 2.044066 46 H 4.210343 4.653572 5.518564 2.610542 5.164429 47 H 3.469076 4.387677 6.610611 3.935649 5.954222 48 H 4.613159 3.478443 4.914711 3.343569 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460404 6.420461 0.000000 9 N 9.116833 11.207253 7.625278 0.000000 10 C 1.319937 1.359457 5.744925 9.896345 0.000000 11 C 2.203772 1.320711 5.643258 11.272385 2.087475 12 C 2.435966 3.601449 3.344777 9.964530 3.472920 13 C 3.302840 4.373172 2.957474 9.972359 4.272877 14 C 4.627963 5.867185 2.474983 10.038554 5.724090 15 C 5.746761 6.875613 3.182857 10.375927 6.758241 16 C 4.746859 6.430658 1.302565 8.885691 6.005720 17 C 6.066898 8.062178 2.305054 7.760439 7.385189 18 C 5.264115 7.371722 1.379584 6.862647 6.569619 19 C 8.192944 10.340535 6.483005 1.159674 9.058030 20 C 5.627518 7.855861 2.463289 5.387985 6.854565 21 C 6.510474 8.763949 3.726257 4.831167 7.699679 22 C 7.218828 9.473912 4.871043 3.508474 8.300519 23 C 7.146108 9.356957 5.080083 2.595374 8.131498 24 C 6.348318 8.508542 4.247555 3.510072 7.330883 25 C 5.538148 7.718929 2.868360 4.832886 6.652045 26 C 4.004145 4.280311 4.423047 11.315671 4.599577 27 C 4.347230 4.330480 5.191424 11.492867 4.675764 28 C 5.411803 4.865290 6.542587 12.808400 5.491931 29 C 6.105360 5.330966 7.211513 13.891266 6.172510 30 C 5.867028 5.286392 6.683484 13.754276 6.114767 31 C 4.884788 4.780511 5.352265 12.531466 5.377485 32 H 2.098956 2.151015 6.376285 9.609575 1.080719 33 H 3.231882 2.148044 6.120378 12.211254 3.147164 34 H 3.246978 4.988270 1.938006 8.134165 4.363455 35 H 5.105910 6.106401 3.316771 10.932314 6.143111 36 H 6.937399 8.959972 3.347606 7.717571 8.244903 37 H 6.873955 9.084585 4.065372 5.634829 8.089749 38 H 8.036559 10.276339 5.828173 3.489837 9.088387 39 H 6.612127 8.655764 4.887886 3.492756 7.471082 40 H 5.152357 7.215970 2.524633 5.646797 6.236273 41 H 4.136791 4.399813 4.942391 10.693291 4.476064 42 H 7.042126 6.038772 8.286361 14.894311 6.981626 43 H 6.665472 5.967926 7.441367 14.662563 6.889516 44 H 3.260248 3.972113 4.039220 10.879012 4.124442 45 H 2.515573 4.194344 2.734785 9.116707 3.750676 46 H 5.640282 6.899304 3.003174 9.652929 6.634599 47 H 6.653127 7.873715 3.486199 10.574172 7.728593 48 H 6.077385 6.861575 4.185591 11.333111 6.940674 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553597 0.000000 14 C 4.761208 2.549914 1.563998 0.000000 15 C 5.837061 3.921435 2.559828 1.535487 0.000000 16 C 5.440853 2.967382 2.521408 1.506383 2.487597 17 C 7.217641 4.773394 4.810863 3.917143 4.684920 18 C 6.661508 4.353956 4.257713 3.669281 4.360466 19 C 10.318066 8.893414 8.893362 8.911166 9.277907 20 C 7.362439 5.317659 5.263311 4.931990 5.495738 21 C 8.331476 6.337357 6.493731 6.138070 6.787778 22 C 9.200961 7.409561 7.556355 7.334692 7.902978 23 C 9.203165 7.604126 7.591230 7.529403 7.943149 24 C 8.334747 6.780046 6.573037 6.590074 6.879380 25 C 7.371498 5.594219 5.324932 5.230492 5.568367 26 C 3.217757 2.512150 1.526222 2.538038 3.004371 27 C 3.596442 3.566519 2.532742 3.629385 3.683211 28 C 4.231147 4.701396 3.806290 4.779449 4.687026 29 C 4.541333 5.062994 4.350544 5.133886 5.128788 30 C 4.241790 4.382729 3.848984 4.427803 4.661914 31 C 3.585085 3.107796 2.563064 3.125047 3.627287 32 H 3.130872 4.459239 5.201458 6.632932 7.612532 33 H 1.080514 2.856853 3.532143 4.814545 5.835180 34 H 4.351468 2.648784 1.924641 2.495958 3.085105 35 H 4.879914 2.752054 2.166737 1.092269 2.154949 36 H 8.142244 5.731521 5.869894 4.953887 5.684894 37 H 8.570714 6.485519 6.781894 6.303518 7.067799 38 H 10.029277 8.262006 8.512836 8.264401 8.883793 39 H 8.587102 7.243797 6.918259 7.065654 7.216576 40 H 6.837625 5.128026 4.621415 4.608459 4.789196 41 H 3.895065 3.805289 2.724305 3.871273 3.833716 42 H 5.364959 6.107469 5.433378 6.185751 6.097078 43 H 4.901132 5.065830 4.698200 5.102195 5.375198 44 H 2.739451 1.090524 2.189892 2.811056 4.229422 45 H 3.310251 1.090397 2.180603 2.759725 4.196318 46 H 6.013986 4.218061 2.779552 2.168796 1.091947 47 H 6.795742 4.716552 3.511107 2.172221 1.092441 48 H 5.800294 4.242882 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717083 3.035111 2.503617 3.719897 1.400049 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939008 3.764649 2.454369 2.420719 25 C 4.155347 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265583 6.752705 27 C 4.883018 7.242771 6.558778 10.508379 7.369656 28 C 6.138802 8.536366 7.912795 11.845061 8.751334 29 C 6.585606 8.990816 8.553177 12.888433 9.542916 30 C 5.873504 8.211965 7.955598 12.700149 9.081656 31 C 4.526804 6.845976 6.597997 11.456121 7.748363 32 H 6.799642 7.999900 7.096274 8.866427 7.171549 33 H 5.699183 7.612360 7.191519 11.226135 8.044355 34 H 2.462901 4.205592 3.185712 7.077231 3.780440 35 H 2.119923 4.266238 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822912 2.753823 2.728975 4.585130 2.160759 38 H 6.860112 5.077919 4.649085 2.674428 3.403840 39 H 6.179639 5.875500 4.633399 2.675656 3.403791 40 H 3.777275 4.022338 2.685851 4.594618 2.150442 41 H 4.905386 7.146772 6.288547 9.751883 6.912506 42 H 7.650972 10.058721 9.631163 13.907534 10.615004 43 H 6.516475 8.769534 8.653838 13.590469 9.854891 44 H 3.359467 5.097882 4.953242 9.791474 6.061261 45 H 2.575756 3.926623 3.505853 8.032512 4.421618 46 H 2.771999 4.808306 4.204389 8.591990 5.104582 47 H 2.697884 4.501966 4.416671 9.466645 5.610886 48 H 3.440268 5.717019 5.413292 10.251246 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045995 9.003605 7.910636 6.707496 27 C 8.683865 9.587463 9.346248 8.140964 7.064482 28 C 10.067084 10.970990 10.707355 9.482129 8.429807 29 C 10.820954 11.824526 11.687964 10.518372 9.384633 30 C 10.294397 11.398299 11.424172 10.348658 9.125606 31 C 8.937416 10.065560 10.151211 9.126057 7.870813 32 H 7.926429 8.358570 8.084660 7.338323 6.851625 33 H 9.043215 9.999669 10.059139 9.171700 8.125484 34 H 5.098519 5.984122 5.823890 4.714527 3.533815 35 H 6.793267 8.061608 8.386629 7.535244 6.162736 36 H 2.942359 4.261482 5.271870 5.280239 4.280308 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245483 9.034178 8.660981 7.402985 6.428282 42 H 11.899078 12.891574 12.727154 11.538002 10.426086 43 H 11.020419 12.176482 12.285884 11.256877 10.001139 44 H 6.998476 8.151120 8.472232 7.719717 6.495224 45 H 5.339954 6.428691 6.725866 6.025068 4.851146 46 H 6.463415 7.450204 7.320503 6.160244 4.928950 47 H 6.816538 7.973397 8.115810 7.142591 5.826644 48 H 7.844931 8.947023 8.939316 7.825659 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571958 5.508163 6.292210 7.062062 7.112974 33 H 3.039459 3.519040 3.894041 3.885995 3.446286 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757148 4.038903 4.997524 5.053976 4.097896 36 H 7.296655 8.317847 9.606332 10.030241 9.206810 37 H 8.305362 9.121405 10.489993 11.129280 10.478439 38 H 10.017180 10.603372 11.987681 12.810988 12.339047 39 H 8.138885 8.185051 9.473544 10.602767 10.574516 40 H 5.903065 6.145394 7.489177 8.493107 8.325135 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987469 4.922252 4.980823 4.053176 45 H 3.461188 4.469656 5.690326 6.120458 5.429145 46 H 3.332307 3.678806 4.772524 5.478580 5.250835 47 H 4.011282 4.743907 5.668831 5.992900 5.429108 48 H 2.669411 3.205998 3.958346 4.274014 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987663 4.161771 0.000000 34 H 4.435530 4.999050 4.917496 0.000000 35 H 2.822257 7.126006 4.727880 3.497594 0.000000 36 H 7.843300 8.811907 8.542832 5.245357 5.211421 37 H 9.099595 8.383382 9.217204 5.628654 6.805505 38 H 10.991827 9.103690 10.832823 7.004680 8.928708 39 H 9.428029 7.388012 9.449295 5.000131 8.073208 40 H 7.128112 6.501680 7.550401 2.758979 5.623686 41 H 3.366856 5.163930 4.095524 3.167665 4.521614 42 H 3.386798 7.822871 4.648128 6.929940 6.061526 43 H 2.135388 7.906592 3.970825 6.557121 4.570426 44 H 2.817156 5.159668 2.705661 3.630505 2.567511 45 H 4.112119 4.598777 3.800782 2.535807 3.068476 46 H 4.260271 7.381376 6.168693 2.655959 3.061226 47 H 4.435388 8.581573 6.759714 3.899528 2.514259 48 H 3.079921 7.835936 5.637741 3.749932 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222500 8.794612 10.072384 7.344533 5.464494 42 H 11.094231 12.212376 13.882487 11.581780 9.514923 43 H 9.715157 11.120591 13.085360 11.535279 9.242372 44 H 5.988223 7.000917 8.947554 8.244567 6.076733 45 H 4.832407 5.444000 7.240885 6.600376 4.560021 46 H 5.819324 6.901128 8.477551 6.381355 4.040929 47 H 5.394067 7.007704 8.907857 7.553421 5.155225 48 H 6.714880 8.126436 9.937839 8.087028 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469886 5.977601 4.533251 0.000000 45 H 4.538866 7.175536 6.084900 1.772508 0.000000 46 H 3.518094 6.438947 6.085564 4.762007 4.407699 47 H 4.912429 6.912931 6.010020 4.911745 4.850899 48 H 3.563375 5.175716 4.578559 4.426071 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418957516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994421581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2909 1510. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 2 cycles NFock= 2 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 0.000000026 0.000001295 0.000000850 2 9 0.000000345 0.000001659 0.000001111 3 9 -0.000001077 0.000000064 -0.000000385 4 8 -0.000000334 -0.000000056 -0.000000294 5 7 0.000001058 -0.000000454 0.000000379 6 7 0.000001221 -0.000000975 -0.000000132 7 7 0.000001729 -0.000000961 0.000000094 8 7 -0.000000211 0.000000245 -0.000000030 9 7 -0.000000207 -0.000002850 -0.000001780 10 6 0.000001558 -0.000001252 -0.000000174 11 6 0.000001270 -0.000000208 0.000000510 12 6 0.000000984 0.000000357 0.000000365 13 6 -0.000000084 0.000000347 0.000000322 14 6 -0.000000355 0.000001044 0.000000365 15 6 -0.000001271 0.000001106 0.000000199 16 6 -0.000000204 0.000000740 0.000000401 17 6 0.000000136 0.000000694 0.000000460 18 6 -0.000000101 0.000000129 0.000000058 19 6 -0.000000056 -0.000002472 -0.000001335 20 6 -0.000000139 -0.000000521 -0.000000361 21 6 0.000000262 -0.000000657 -0.000000332 22 6 0.000000136 -0.000001247 -0.000000615 23 6 -0.000000153 -0.000001744 -0.000001074 24 6 -0.000000542 -0.000001550 -0.000001284 25 6 -0.000000524 -0.000000962 -0.000000763 26 6 -0.000000194 0.000000650 0.000000233 27 6 -0.000000626 0.000000270 -0.000000036 28 6 -0.000000706 0.000000473 -0.000000082 29 6 -0.000000484 0.000001025 0.000000458 30 6 -0.000000121 0.000001427 0.000000740 31 6 0.000000020 0.000001182 0.000000700 32 1 0.000001704 -0.000001885 -0.000000395 33 1 0.000001319 0.000000195 0.000000643 34 1 -0.000000319 -0.000000279 -0.000000204 35 1 -0.000000126 0.000001455 0.000000798 36 1 0.000000230 0.000000786 0.000000573 37 1 0.000000570 -0.000000331 0.000000034 38 1 0.000000531 -0.000001408 -0.000000604 39 1 -0.000000810 -0.000001945 -0.000001463 40 1 -0.000000780 -0.000000850 -0.000000819 41 1 -0.000000754 -0.000000202 -0.000000400 42 1 -0.000000583 0.000001156 0.000000420 43 1 0.000000049 0.000001875 0.000001123 44 1 0.000000984 0.000000723 0.000000876 45 1 0.000000946 0.000000117 0.000000410 46 1 -0.000001486 0.000000778 -0.000000161 47 1 -0.000001469 0.000001589 0.000000332 48 1 -0.000001362 0.000001426 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 RMS 0.000000898 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 0.000000211 RMS 0.000000051 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= -1.64D-10 DEPred=-3.24D-12 R= 5.05D+01 Trust test= 5.05D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00268 0.00383 0.00495 0.00728 0.00784 Eigenvalues --- 0.01081 0.01175 0.01564 0.01653 0.01805 Eigenvalues --- 0.01935 0.02003 0.02059 0.02103 0.02139 Eigenvalues --- 0.02161 0.02168 0.02180 0.02208 0.02214 Eigenvalues --- 0.02216 0.02233 0.02242 0.02249 0.02253 Eigenvalues --- 0.02264 0.02280 0.02306 0.02368 0.02496 Eigenvalues --- 0.02657 0.03434 0.03686 0.04449 0.04860 Eigenvalues --- 0.05053 0.05135 0.05501 0.05609 0.05774 Eigenvalues --- 0.05984 0.06497 0.06947 0.07253 0.08235 Eigenvalues --- 0.08505 0.09222 0.09682 0.10142 0.12831 Eigenvalues --- 0.14023 0.14997 0.15814 0.15920 0.15971 Eigenvalues --- 0.15987 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16026 0.16057 0.16099 0.17875 0.18264 Eigenvalues --- 0.19171 0.19913 0.21842 0.21873 0.22188 Eigenvalues --- 0.22923 0.22997 0.23279 0.23543 0.24123 Eigenvalues --- 0.24609 0.24824 0.24988 0.25012 0.25265 Eigenvalues --- 0.25532 0.25810 0.26365 0.26991 0.27517 Eigenvalues --- 0.28730 0.29306 0.29863 0.30562 0.31294 Eigenvalues --- 0.33094 0.33383 0.34098 0.34556 0.34592 Eigenvalues --- 0.34655 0.34847 0.34973 0.35307 0.35341 Eigenvalues --- 0.35494 0.35503 0.35549 0.35569 0.35605 Eigenvalues --- 0.35906 0.35921 0.36200 0.36420 0.36637 Eigenvalues --- 0.38779 0.39352 0.40545 0.41678 0.42604 Eigenvalues --- 0.43058 0.43939 0.45853 0.45933 0.46641 Eigenvalues --- 0.46845 0.47005 0.47379 0.47588 0.47836 Eigenvalues --- 0.48031 0.48338 0.48896 0.50475 0.52283 Eigenvalues --- 0.53059 0.53690 0.53870 0.55798 0.59583 Eigenvalues --- 0.64151 0.67780 1.27536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.32138 0.37415 0.14024 0.07095 0.09328 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.744665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926069 6.673617 2 9 0 -2.014892 10.809261 2.836322 3 9 0 2.403620 9.481357 -0.007265 4 8 0 1.073347 8.394770 4.462056 5 7 0 1.118619 11.163856 5.087821 6 7 0 2.143129 10.900724 5.930170 7 7 0 2.713740 12.533316 4.472693 8 7 0 -0.509806 7.358234 6.485056 9 7 0 3.787462 4.284788 11.983445 10 6 0 3.070787 11.746451 5.522209 11 6 0 1.479497 12.132353 4.227439 12 6 0 -0.105673 10.394833 5.142200 13 6 0 -0.065301 9.168627 4.189072 14 6 0 -1.364245 8.316308 4.369030 15 6 0 -1.369507 7.100379 3.431368 16 6 0 -1.497248 7.857247 5.797583 17 6 0 -2.208351 7.236498 8.038568 18 6 0 -0.889730 7.008641 7.764389 19 6 0 2.997264 4.747735 11.272030 20 6 0 0.110878 6.432111 8.681608 21 6 0 -0.107470 6.402864 10.064216 22 6 0 0.833246 5.848478 10.917201 23 6 0 2.017925 5.320055 10.391927 24 6 0 2.251912 5.352304 9.013075 25 6 0 1.301910 5.905497 8.168721 26 6 0 0.057830 9.654016 2.747340 27 6 0 1.183292 9.331067 1.991480 28 6 0 1.306172 9.807591 0.696419 29 6 0 0.343044 10.607172 0.103601 30 6 0 -0.785410 10.935789 0.846430 31 6 0 -0.906476 10.458241 2.140019 32 1 0 4.037305 11.802101 6.002519 33 1 0 0.820283 12.509026 3.458631 34 1 0 0.916360 7.957474 5.317653 35 1 0 -2.220431 8.951933 4.132428 36 1 0 -2.756607 7.022895 8.943898 37 1 0 -1.010539 6.831335 10.484917 38 1 0 0.658952 5.831198 11.986853 39 1 0 3.171145 4.943713 8.609232 40 1 0 1.477222 5.927231 7.099647 41 1 0 1.959080 8.713579 2.423669 42 1 0 0.474340 10.962718 -0.911087 43 1 0 -1.570831 11.558038 0.434451 44 1 0 -0.945003 11.045714 4.894972 45 1 0 -0.214956 10.059210 6.173888 46 1 0 -0.487574 6.482527 3.612478 47 1 0 -2.263699 6.495431 3.598359 48 1 0 -1.361884 7.422253 2.387613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467719 3.874775 5.517421 2.839272 0.000000 6 N 5.980950 5.183570 6.110286 3.095092 1.352187 7 N 7.656846 5.292451 5.429610 4.451804 2.190482 8 N 2.553376 5.242913 7.426031 2.770074 4.368844 9 N 9.349628 12.645391 13.141403 8.990532 10.099204 10 C 7.258067 5.827216 6.012558 4.043198 2.083043 11 C 6.608457 3.987046 5.080797 3.766899 1.344796 12 C 4.095295 3.022241 5.800688 2.419284 1.446805 13 C 4.035221 2.884878 4.878793 1.403529 2.488042 14 C 2.848383 2.997891 5.891189 2.440628 3.845751 15 C 3.718429 3.811353 5.632916 2.950475 5.044448 16 C 1.733991 4.213243 7.179887 2.946273 4.275534 17 C 1.718385 6.313907 9.541756 4.990248 5.932940 18 C 2.539956 6.324283 8.795402 4.084169 5.335101 19 C 8.192654 11.533645 12.246717 7.961034 9.107159 20 C 3.986522 7.605637 9.489525 4.752157 6.026629 21 C 4.705035 8.677387 10.826700 6.061866 6.995344 22 C 6.079276 9.900599 11.619288 6.943353 7.894070 23 C 6.761465 10.172619 11.207516 6.746072 7.943067 24 C 6.292606 9.280963 9.921624 5.599767 7.103950 25 C 4.975590 7.967594 8.991512 4.470804 6.097202 26 C 5.263408 2.374592 3.622209 2.357376 2.980393 27 C 6.428860 3.623147 2.346651 2.644330 3.598697 28 C 7.598821 4.075782 1.343872 4.028683 4.599896 29 C 7.840698 3.615033 2.350686 4.942084 5.074827 30 C 6.919823 2.342500 3.607504 4.794216 4.654755 31 C 5.595998 1.355226 4.064711 3.683676 3.645331 32 H 8.055209 6.902146 6.646224 4.771580 3.124541 33 H 6.773021 3.363731 4.866844 4.242405 2.133717 34 H 4.137102 4.783506 5.734886 0.973612 3.220965 35 H 2.847015 2.274161 6.228900 3.356792 4.117601 36 H 2.454659 7.224209 10.620513 6.052892 6.858153 37 H 4.432945 8.679495 11.347466 6.562147 7.241043 38 H 6.778575 10.754663 12.658057 7.960289 8.731848 39 H 7.115232 9.727596 9.768486 5.788749 7.436623 40 H 4.914429 7.362406 7.999889 3.634385 5.621235 41 H 6.572390 4.511610 2.587768 2.245257 3.715903 42 H 8.874970 4.501433 2.594888 5.985301 6.036758 43 H 7.357877 2.554768 4.505993 5.763639 5.389097 44 H 4.133561 2.332083 6.139416 3.359860 2.075979 45 H 3.537301 3.865449 6.737768 2.713016 2.044066 46 H 4.210343 4.653573 5.518561 2.610542 5.164429 47 H 3.469076 4.387680 6.610608 3.935649 5.954222 48 H 4.613159 3.478445 4.914709 3.343569 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460404 6.420462 0.000000 9 N 9.116829 11.207251 7.625278 0.000000 10 C 1.319937 1.359457 5.744925 9.896343 0.000000 11 C 2.203772 1.320711 5.643259 11.272382 2.087475 12 C 2.435966 3.601449 3.344776 9.964526 3.472920 13 C 3.302839 4.373173 2.957474 9.972357 4.272876 14 C 4.627963 5.867185 2.474983 10.038554 5.724090 15 C 5.746759 6.875614 3.182858 10.375929 6.758240 16 C 4.746860 6.430659 1.302565 8.885691 6.005721 17 C 6.066900 8.062178 2.305054 7.760440 7.385190 18 C 5.264115 7.371723 1.379584 6.862647 6.569620 19 C 8.192941 10.340533 6.483005 1.159674 9.058028 20 C 5.627518 7.855861 2.463289 5.387986 6.854565 21 C 6.510474 8.763948 3.726257 4.831168 7.699679 22 C 7.218827 9.473911 4.871043 3.508474 8.300519 23 C 7.146106 9.356956 5.080083 2.595374 8.131497 24 C 6.348315 8.508542 4.247555 3.510072 7.330881 25 C 5.538145 7.718929 2.868360 4.832886 6.652044 26 C 4.004143 4.280312 4.423047 11.315670 4.599575 27 C 4.347227 4.330483 5.191423 11.492867 4.675763 28 C 5.411801 4.865293 6.542587 12.808400 5.491930 29 C 6.105357 5.330966 7.211513 13.891265 6.172508 30 C 5.867025 5.286391 6.683484 13.754275 6.114764 31 C 4.884785 4.780509 5.352265 12.531465 5.377482 32 H 2.098956 2.151015 6.376285 9.609572 1.080719 33 H 3.231882 2.148044 6.120379 12.211253 3.147164 34 H 3.246977 4.988272 1.938006 8.134164 4.363455 35 H 5.105910 6.106400 3.316771 10.932313 6.143110 36 H 6.937400 8.959972 3.347606 7.717572 8.244904 37 H 6.873956 9.084585 4.065371 5.634829 8.089750 38 H 8.036559 10.276338 5.828173 3.489837 9.088387 39 H 6.612123 8.655763 4.887886 3.492756 7.471079 40 H 5.152353 7.215970 2.524633 5.646797 6.236271 41 H 4.136789 4.399819 4.942390 10.693291 4.476064 42 H 7.042123 6.038773 8.286361 14.894310 6.981623 43 H 6.665469 5.967923 7.441367 14.662561 6.889513 44 H 3.260248 3.972113 4.039217 10.879007 4.124443 45 H 2.515574 4.194344 2.734783 9.116702 3.750676 46 H 5.640279 6.899306 3.003175 9.652931 6.634598 47 H 6.653126 7.873716 3.486200 10.574174 7.728593 48 H 6.077383 6.861576 4.185592 11.333113 6.940673 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342386 1.553597 0.000000 14 C 4.761209 2.549914 1.563998 0.000000 15 C 5.837064 3.921435 2.559828 1.535487 0.000000 16 C 5.440854 2.967382 2.521408 1.506384 2.487597 17 C 7.217640 4.773393 4.810863 3.917143 4.684920 18 C 6.661508 4.353955 4.257713 3.669281 4.360467 19 C 10.318065 8.893410 8.893361 8.911166 9.277909 20 C 7.362438 5.317657 5.263310 4.931989 5.495738 21 C 8.331475 6.337354 6.493731 6.138069 6.787778 22 C 9.200959 7.409558 7.556354 7.334691 7.902978 23 C 9.203164 7.604123 7.591229 7.529403 7.943150 24 C 8.334747 6.780043 6.573036 6.590073 6.879381 25 C 7.371497 5.594217 5.324931 5.230492 5.568368 26 C 3.217760 2.512150 1.526222 2.538038 3.004371 27 C 3.596449 3.566520 2.532742 3.629384 3.683209 28 C 4.231154 4.701397 3.806290 4.779448 4.687025 29 C 4.541337 5.062995 4.350544 5.133885 5.128788 30 C 4.241791 4.382729 3.848984 4.427803 4.661914 31 C 3.585085 3.107796 2.563064 3.125047 3.627288 32 H 3.130872 4.459239 5.201456 6.632932 7.612531 33 H 1.080514 2.856853 3.532148 4.814548 5.835185 34 H 4.351471 2.648783 1.924641 2.495958 3.085105 35 H 4.879914 2.752054 2.166737 1.092269 2.154949 36 H 8.142243 5.731520 5.869894 4.953888 5.684895 37 H 8.570712 6.485517 6.781893 6.303517 7.067800 38 H 10.029275 8.262003 8.512835 8.264401 8.883793 39 H 8.587102 7.243794 6.918257 7.065654 7.216578 40 H 6.837626 5.128024 4.621414 4.608459 4.789197 41 H 3.895074 3.805290 2.724305 3.871272 3.833714 42 H 5.364963 6.107470 5.433378 6.185751 6.097077 43 H 4.901131 5.065830 4.698200 5.102195 5.375199 44 H 2.739450 1.090524 2.189892 2.811056 4.229422 45 H 3.310250 1.090397 2.180602 2.759725 4.196318 46 H 6.013989 4.218061 2.779552 2.168796 1.091947 47 H 6.795744 4.716552 3.511107 2.172221 1.092441 48 H 5.800296 4.242882 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265583 6.752704 27 C 4.883018 7.242771 6.558778 10.508379 7.369656 28 C 6.138802 8.536366 7.912794 11.845061 8.751333 29 C 6.585605 8.990815 8.553177 12.888432 9.542916 30 C 5.873504 8.211964 7.955598 12.700148 9.081655 31 C 4.526804 6.845976 6.597997 11.456120 7.748362 32 H 6.799643 7.999903 7.096275 8.866426 7.171550 33 H 5.699184 7.612358 7.191518 11.226134 8.044354 34 H 2.462901 4.205592 3.185713 7.077230 3.780440 35 H 2.119923 4.266238 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822912 2.753822 2.728975 4.585130 2.160759 38 H 6.860112 5.077918 4.649085 2.674428 3.403840 39 H 6.179639 5.875500 4.633399 2.675656 3.403791 40 H 3.777275 4.022338 2.685851 4.594618 2.150442 41 H 4.905385 7.146771 6.288547 9.751883 6.912506 42 H 7.650971 10.058721 9.631163 13.907533 10.615003 43 H 6.516475 8.769534 8.653837 13.590468 9.854890 44 H 3.359465 5.097879 4.953239 9.791470 6.061257 45 H 2.575756 3.926622 3.505851 8.032507 4.421615 46 H 2.771999 4.808307 4.204390 8.591992 5.104583 47 H 2.697884 4.501966 4.416671 9.466646 5.610887 48 H 3.440268 5.717019 5.413292 10.251248 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045994 9.003605 7.910635 6.707495 27 C 8.683864 9.587463 9.346247 8.140964 7.064481 28 C 10.067084 10.970990 10.707355 9.482129 8.429807 29 C 10.820953 11.824526 11.687964 10.518371 9.384633 30 C 10.294396 11.398298 11.424171 10.348658 9.125606 31 C 8.937415 10.065559 10.151210 9.126056 7.870813 32 H 7.926430 8.358571 8.084660 7.338321 6.851624 33 H 9.043212 9.999667 10.059138 9.171700 8.125485 34 H 5.098519 5.984121 5.823889 4.714526 3.533815 35 H 6.793266 8.061608 8.386628 7.535243 6.162736 36 H 2.942359 4.261482 5.271870 5.280239 4.280308 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245483 9.034179 8.660982 7.402985 6.428282 42 H 11.899077 12.891573 12.727153 11.538002 10.426085 43 H 11.020417 12.176481 12.285883 11.256877 10.001139 44 H 6.998471 8.151115 8.472228 7.719713 6.495220 45 H 5.339950 6.428687 6.725861 6.025063 4.851142 46 H 6.463416 7.450205 7.320505 6.160246 4.928951 47 H 6.816539 7.973397 8.115811 7.142593 5.826645 48 H 7.844931 8.947024 8.939318 7.825660 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571955 5.508160 6.292206 7.062058 7.112970 33 H 3.039466 3.519052 3.894054 3.886005 3.446291 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757147 4.038902 4.997523 5.053975 4.097896 36 H 7.296655 8.317846 9.606332 10.030240 9.206809 37 H 8.305362 9.121405 10.489993 11.129279 10.478438 38 H 10.017179 10.603372 11.987681 12.810988 12.339046 39 H 8.138885 8.185051 9.473544 10.602767 10.574516 40 H 5.903064 6.145393 7.489177 8.493107 8.325135 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987471 4.922255 4.980826 4.053177 45 H 3.461188 4.469656 5.690326 6.120458 5.429145 46 H 3.332306 3.678805 4.772522 5.478580 5.250835 47 H 4.011282 4.743905 5.668830 5.992900 5.429109 48 H 2.669411 3.205996 3.958345 4.274014 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416061 0.000000 33 H 2.987666 4.161771 0.000000 34 H 4.435530 4.999049 4.917501 0.000000 35 H 2.822257 7.126005 4.727880 3.497594 0.000000 36 H 7.843300 8.811909 8.542829 5.245357 5.211421 37 H 9.099593 8.383384 9.217200 5.628654 6.805504 38 H 10.991826 9.103691 10.832820 7.004680 8.928708 39 H 9.428029 7.388008 9.449296 5.000130 8.073207 40 H 7.128112 6.501678 7.550403 2.758977 5.623686 41 H 3.366856 5.163928 4.095537 3.167665 4.521612 42 H 3.386798 7.822866 4.648137 6.929940 6.061525 43 H 2.135388 7.906588 3.970827 6.557121 4.570426 44 H 2.817157 5.159668 2.705659 3.630504 2.567510 45 H 4.112119 4.598778 3.800781 2.535805 3.068477 46 H 4.260272 7.381374 6.168698 2.655959 3.061226 47 H 4.435389 8.581572 6.759718 3.899528 2.514260 48 H 3.079922 7.835933 5.637746 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222499 8.794612 10.072384 7.344533 5.464493 42 H 11.094230 12.212375 13.882486 11.581780 9.514923 43 H 9.715156 11.120589 13.085358 11.535278 9.242372 44 H 5.988220 7.000912 8.947549 8.244563 6.076730 45 H 4.832406 5.443997 7.240881 6.600370 4.560016 46 H 5.819325 6.901129 8.477553 6.381357 4.040931 47 H 5.394067 7.007704 8.907858 7.553423 5.155226 48 H 6.714880 8.126436 9.937839 8.087030 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469888 5.977604 4.533253 0.000000 45 H 4.538865 7.175536 6.084900 1.772508 0.000000 46 H 3.518092 6.438946 6.085565 4.762007 4.407698 47 H 4.912427 6.912930 6.010022 4.911745 4.850899 48 H 3.563372 5.175715 4.578560 4.426072 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419139848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994603964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1365 733. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 2 cycles NFock= 2 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 0.000000037 0.000001349 0.000000809 2 9 0.000000359 0.000001600 0.000001070 3 9 -0.000001023 0.000000075 -0.000000400 4 8 -0.000000316 -0.000000153 -0.000000233 5 7 0.000001126 -0.000000291 0.000000284 6 7 0.000001207 -0.000000833 0.000000051 7 7 0.000001681 -0.000000938 0.000000104 8 7 -0.000000330 0.000000237 -0.000000011 9 7 -0.000000238 -0.000002882 -0.000001793 10 6 0.000001524 -0.000001301 -0.000000106 11 6 0.000001375 -0.000000448 0.000000280 12 6 0.000000815 0.000000246 0.000000502 13 6 -0.000000078 0.000000474 0.000000249 14 6 -0.000000410 0.000001005 0.000000420 15 6 -0.000001232 0.000001193 0.000000200 16 6 -0.000000135 0.000000761 0.000000421 17 6 0.000000068 0.000000696 0.000000453 18 6 -0.000000043 0.000000160 -0.000000017 19 6 -0.000000087 -0.000002422 -0.000001379 20 6 -0.000000100 -0.000000514 -0.000000334 21 6 0.000000266 -0.000000682 -0.000000269 22 6 0.000000213 -0.000001274 -0.000000638 23 6 -0.000000198 -0.000001720 -0.000001112 24 6 -0.000000522 -0.000001583 -0.000001183 25 6 -0.000000471 -0.000000977 -0.000000775 26 6 -0.000000178 0.000000642 0.000000295 27 6 -0.000000562 0.000000280 -0.000000089 28 6 -0.000000756 0.000000463 0.000000021 29 6 -0.000000475 0.000001017 0.000000390 30 6 -0.000000132 0.000001410 0.000000746 31 6 -0.000000028 0.000001235 0.000000752 32 1 0.000001686 -0.000001835 -0.000000374 33 1 0.000001349 0.000000127 0.000000592 34 1 -0.000000306 -0.000000249 -0.000000260 35 1 -0.000000160 0.000001465 0.000000787 36 1 0.000000244 0.000000782 0.000000575 37 1 0.000000581 -0.000000331 0.000000046 38 1 0.000000528 -0.000001413 -0.000000606 39 1 -0.000000821 -0.000001948 -0.000001466 40 1 -0.000000779 -0.000000852 -0.000000809 41 1 -0.000000747 -0.000000174 -0.000000408 42 1 -0.000000605 0.000001159 0.000000430 43 1 0.000000041 0.000001863 0.000001107 44 1 0.000001031 0.000000724 0.000000833 45 1 0.000000922 0.000000133 0.000000429 46 1 -0.000001481 0.000000748 -0.000000167 47 1 -0.000001473 0.000001585 0.000000327 48 1 -0.000001367 0.000001391 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000895 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 0.000000273 RMS 0.000000057 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 24 25 DE= 1.01D-10 DEPred=-2.74D-12 R=-3.69D+01 Trust test=-3.69D+01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00038 0.00187 0.00304 0.00566 0.00824 Eigenvalues --- 0.01060 0.01159 0.01633 0.01664 0.01817 Eigenvalues --- 0.01901 0.01961 0.02093 0.02104 0.02133 Eigenvalues --- 0.02163 0.02171 0.02177 0.02197 0.02210 Eigenvalues --- 0.02218 0.02233 0.02242 0.02245 0.02259 Eigenvalues --- 0.02270 0.02275 0.02306 0.02362 0.02491 Eigenvalues --- 0.02658 0.03288 0.03554 0.04283 0.04686 Eigenvalues --- 0.05033 0.05347 0.05509 0.05603 0.05746 Eigenvalues --- 0.06178 0.06410 0.07191 0.07597 0.08199 Eigenvalues --- 0.08347 0.09210 0.09742 0.12468 0.13416 Eigenvalues --- 0.14362 0.14648 0.15749 0.15906 0.15982 Eigenvalues --- 0.15991 0.16001 0.16005 0.16006 0.16008 Eigenvalues --- 0.16033 0.16054 0.16156 0.18212 0.18645 Eigenvalues --- 0.19099 0.20796 0.21697 0.21792 0.22292 Eigenvalues --- 0.22909 0.22986 0.23524 0.23903 0.24139 Eigenvalues --- 0.24560 0.24710 0.24917 0.25023 0.25193 Eigenvalues --- 0.25786 0.26012 0.26884 0.27085 0.28918 Eigenvalues --- 0.29519 0.29943 0.30249 0.31147 0.31969 Eigenvalues --- 0.33369 0.33819 0.33982 0.34497 0.34584 Eigenvalues --- 0.34645 0.34760 0.35062 0.35371 0.35440 Eigenvalues --- 0.35500 0.35557 0.35559 0.35591 0.35665 Eigenvalues --- 0.35787 0.35949 0.36077 0.36245 0.37275 Eigenvalues --- 0.38829 0.40098 0.41275 0.41972 0.42634 Eigenvalues --- 0.43076 0.44140 0.45528 0.45864 0.46735 Eigenvalues --- 0.46840 0.47164 0.47433 0.47601 0.47930 Eigenvalues --- 0.48469 0.48610 0.49132 0.50353 0.52808 Eigenvalues --- 0.53131 0.53885 0.54264 0.55729 0.59641 Eigenvalues --- 0.63438 0.67641 1.28089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.61135260D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52302 0.54367 0.18706 -0.20745 -0.04630 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.583658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926067 6.673616 2 9 0 -2.014892 10.809263 2.836321 3 9 0 2.403618 9.481354 -0.007267 4 8 0 1.073346 8.394771 4.462055 5 7 0 1.118620 11.163854 5.087823 6 7 0 2.143125 10.900723 5.930178 7 7 0 2.713746 12.533309 4.472699 8 7 0 -0.509807 7.358234 6.485055 9 7 0 3.787465 4.284794 11.983444 10 6 0 3.070786 11.746447 5.522219 11 6 0 1.479503 12.132348 4.227440 12 6 0 -0.105674 10.394834 5.142200 13 6 0 -0.065302 9.168627 4.189072 14 6 0 -1.364247 8.316309 4.369029 15 6 0 -1.369509 7.100379 3.431367 16 6 0 -1.497249 7.857246 5.797582 17 6 0 -2.208352 7.236497 8.038567 18 6 0 -0.889731 7.008641 7.764388 19 6 0 2.997267 4.747740 11.272028 20 6 0 0.110879 6.432112 8.681607 21 6 0 -0.107470 6.402865 10.064215 22 6 0 0.833247 5.848480 10.917200 23 6 0 2.017927 5.320058 10.391926 24 6 0 2.251914 5.352308 9.013073 25 6 0 1.301911 5.905500 8.168719 26 6 0 0.057829 9.654016 2.747340 27 6 0 1.183291 9.331066 1.991479 28 6 0 1.306171 9.807589 0.696418 29 6 0 0.343043 10.607171 0.103600 30 6 0 -0.785411 10.935789 0.846429 31 6 0 -0.906477 10.458242 2.140018 32 1 0 4.037302 11.802096 6.002534 33 1 0 0.820294 12.509020 3.458628 34 1 0 0.916358 7.957474 5.317652 35 1 0 -2.220432 8.951933 4.132428 36 1 0 -2.756607 7.022893 8.943897 37 1 0 -1.010539 6.831334 10.484916 38 1 0 0.658954 5.831199 11.986852 39 1 0 3.171147 4.943718 8.609230 40 1 0 1.477223 5.927234 7.099645 41 1 0 1.959078 8.713577 2.423669 42 1 0 0.474339 10.962717 -0.911088 43 1 0 -1.570831 11.558039 0.434451 44 1 0 -0.945003 11.045716 4.894970 45 1 0 -0.214960 10.059210 6.173887 46 1 0 -0.487575 6.482528 3.612476 47 1 0 -2.263700 6.495431 3.598358 48 1 0 -1.361886 7.422254 2.387612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651717 4.243819 4.788019 0.000000 5 N 5.467719 3.874777 5.517424 2.839270 0.000000 6 N 5.980948 5.183573 6.110296 3.095094 1.352187 7 N 7.656847 5.292456 5.429613 4.451800 2.190482 8 N 2.553376 5.242913 7.426030 2.770074 4.368840 9 N 9.349628 12.645390 13.141400 8.990530 10.099197 10 C 7.258065 5.827220 6.012568 4.043198 2.083043 11 C 6.608460 3.987050 5.080797 3.766894 1.344796 12 C 4.095297 3.022241 5.800689 2.419284 1.446805 13 C 4.035222 2.884878 4.878793 1.403529 2.488042 14 C 2.848383 2.997892 5.891189 2.440629 3.845751 15 C 3.718429 3.811353 5.632915 2.950475 5.044448 16 C 1.733991 4.213244 7.179886 2.946273 4.275533 17 C 1.718385 6.313909 9.541755 4.990248 5.932939 18 C 2.539956 6.324284 8.795401 4.084168 5.335098 19 C 8.192654 11.533644 12.246714 7.961032 9.107152 20 C 3.986522 7.605637 9.489523 4.752156 6.026624 21 C 4.705035 8.677387 10.826698 6.061865 6.995340 22 C 6.079276 9.900599 11.619286 6.943352 7.894065 23 C 6.761465 10.172618 11.207513 6.746070 7.943060 24 C 6.292606 9.280962 9.921621 5.599765 7.103943 25 C 4.975589 7.967593 8.991509 4.470802 6.097196 26 C 5.263409 2.374592 3.622209 2.357376 2.980395 27 C 6.428860 3.623147 2.346651 2.644330 3.598700 28 C 7.598821 4.075782 1.343872 4.028683 4.599899 29 C 7.840699 3.615033 2.350686 4.942084 5.074830 30 C 6.919825 2.342500 3.607504 4.794216 4.654758 31 C 5.595999 1.355226 4.064711 3.683676 3.645334 32 H 8.055206 6.902151 6.646237 4.771580 3.124541 33 H 6.773027 3.363736 4.866837 4.242399 2.133717 34 H 4.137102 4.783506 5.734886 0.973612 3.220962 35 H 2.847016 2.274162 6.228900 3.356793 4.117601 36 H 2.454659 7.224211 10.620513 6.052891 6.858151 37 H 4.432945 8.679496 11.347466 6.562146 7.241039 38 H 6.778575 10.754663 12.658055 7.960288 8.731843 39 H 7.115231 9.727594 9.768482 5.788747 7.436616 40 H 4.914429 7.362405 7.999886 3.634382 5.621228 41 H 6.572390 4.511610 2.587768 2.245257 3.715905 42 H 8.874972 4.501433 2.594888 5.985301 6.036761 43 H 7.357879 2.554768 4.505993 5.763639 5.389100 44 H 4.133566 2.332083 6.139415 3.359860 2.075979 45 H 3.537301 3.865447 6.737769 2.713017 2.044066 46 H 4.210343 4.653573 5.518559 2.610542 5.164428 47 H 3.469075 4.387681 6.610607 3.935650 5.954222 48 H 4.613158 3.478445 4.914709 3.343570 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460399 6.420457 0.000000 9 N 9.116819 11.207237 7.625278 0.000000 10 C 1.319937 1.359456 5.744920 9.896328 0.000000 11 C 2.203772 1.320711 5.643256 11.272372 2.087475 12 C 2.435966 3.601449 3.344775 9.964524 3.472920 13 C 3.302841 4.373172 2.957473 9.972356 4.272878 14 C 4.627963 5.867185 2.474983 10.038553 5.724090 15 C 5.746761 6.875614 3.182858 10.375929 6.758241 16 C 4.746857 6.430658 1.302565 8.885691 6.005718 17 C 6.066894 8.062176 2.305054 7.760440 7.385185 18 C 5.264109 7.371717 1.379584 6.862647 6.569613 19 C 8.192931 10.340519 6.483005 1.159674 9.058013 20 C 5.627510 7.855853 2.463289 5.387986 6.854556 21 C 6.510466 8.763940 3.726257 4.831168 7.699669 22 C 7.218817 9.473901 4.871043 3.508474 8.300506 23 C 7.146096 9.356944 5.080083 2.595374 8.131484 24 C 6.348306 8.508529 4.247554 3.510072 7.330868 25 C 5.538137 7.718918 2.868359 4.832886 6.652033 26 C 4.004148 4.280314 4.423046 11.315668 4.599580 27 C 4.347235 4.330486 5.191422 11.492864 4.675770 28 C 5.411809 4.865297 6.542586 12.808397 5.491939 29 C 6.105365 5.330973 7.211513 13.891263 6.172517 30 C 5.867031 5.286398 6.683484 13.754273 6.114771 31 C 4.884790 4.780514 5.352265 12.531463 5.377488 32 H 2.098956 2.151015 6.376279 9.609554 1.080719 33 H 3.231882 2.148044 6.120377 12.211244 3.147164 34 H 3.246976 4.988267 1.938005 8.134163 4.363452 35 H 5.105910 6.106402 3.316771 10.932313 6.143111 36 H 6.937394 8.959969 3.347607 7.717572 8.244898 37 H 6.873948 9.084578 4.065371 5.634829 8.089741 38 H 8.036549 10.276328 5.828173 3.489838 9.088375 39 H 6.612114 8.655749 4.887886 3.492757 7.471065 40 H 5.152346 7.215959 2.524633 5.646797 6.236261 41 H 4.136797 4.399819 4.942389 10.693288 4.476071 42 H 7.042131 6.038780 8.286360 14.894308 6.981633 43 H 6.665474 5.967931 7.441367 14.662560 6.889520 44 H 3.260247 3.972114 4.039218 10.879006 4.124443 45 H 2.515572 4.194344 2.734782 9.116701 3.750675 46 H 5.640281 6.899303 3.003176 9.652932 6.634598 47 H 6.653126 7.873716 3.486200 10.574175 7.728593 48 H 6.077386 6.861578 4.185592 11.333114 6.940676 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761210 2.549915 1.563998 0.000000 15 C 5.837063 3.921435 2.559828 1.535487 0.000000 16 C 5.440854 2.967382 2.521408 1.506384 2.487597 17 C 7.217639 4.773394 4.810863 3.917144 4.684920 18 C 6.661505 4.353955 4.257712 3.669281 4.360467 19 C 10.318055 8.893408 8.893360 8.911166 9.277909 20 C 7.362433 5.317656 5.263309 4.931989 5.495739 21 C 8.331470 6.337354 6.493730 6.138069 6.787779 22 C 9.200952 7.409557 7.556353 7.334691 7.902979 23 C 9.203156 7.604121 7.591227 7.529402 7.943151 24 C 8.334737 6.780041 6.573034 6.590073 6.879382 25 C 7.371489 5.594215 5.324929 5.230491 5.568368 26 C 3.217761 2.512150 1.526222 2.538038 3.004371 27 C 3.596449 3.566520 2.532742 3.629383 3.683208 28 C 4.231154 4.701397 3.806290 4.779448 4.687024 29 C 4.541340 5.062995 4.350544 5.133885 5.128787 30 C 4.241795 4.382730 3.848984 4.427803 4.661914 31 C 3.585089 3.107796 2.563065 3.125047 3.627288 32 H 3.130872 4.459239 5.201458 6.632932 7.612532 33 H 1.080514 2.856853 3.532145 4.814548 5.835184 34 H 4.351467 2.648784 1.924641 2.495958 3.085105 35 H 4.879916 2.752054 2.166737 1.092269 2.154949 36 H 8.142243 5.731521 5.869894 4.953888 5.684895 37 H 8.570709 6.485517 6.781893 6.303517 7.067800 38 H 10.029269 8.262002 8.512834 8.264401 8.883794 39 H 8.587091 7.243791 6.918255 7.065654 7.216578 40 H 6.837617 5.128021 4.621412 4.608459 4.789198 41 H 3.895071 3.805290 2.724304 3.871271 3.833713 42 H 5.364966 6.107470 5.433378 6.185751 6.097077 43 H 4.901136 5.065829 4.698200 5.102196 5.375199 44 H 2.739452 1.090524 2.189892 2.811057 4.229423 45 H 3.310250 1.090397 2.180602 2.759724 4.196317 46 H 6.013987 4.218060 2.779551 2.168796 1.091947 47 H 6.795745 4.716552 3.511107 2.172221 1.092441 48 H 5.800297 4.242883 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750361 10.265581 6.752703 27 C 4.883017 7.242771 6.558777 10.508376 7.369654 28 C 6.138801 8.536366 7.912794 11.845059 8.751332 29 C 6.585605 8.990816 8.553177 12.888430 9.542915 30 C 5.873505 8.211965 7.955598 12.700146 9.081655 31 C 4.526805 6.845977 6.597997 11.456118 7.748362 32 H 6.799640 7.999895 7.096266 8.866408 7.171538 33 H 5.699185 7.612361 7.191517 11.226126 8.044351 34 H 2.462901 4.205592 3.185712 7.077229 3.780439 35 H 2.119923 4.266239 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610868 2.939438 37 H 4.822912 2.753822 2.728975 4.585130 2.160759 38 H 6.860112 5.077918 4.649085 2.674428 3.403840 39 H 6.179638 5.875500 4.633399 2.675656 3.403791 40 H 3.777274 4.022338 2.685851 4.594618 2.150442 41 H 4.905384 7.146770 6.288546 9.751880 6.912504 42 H 7.650972 10.058721 9.631163 13.907531 10.615002 43 H 6.516476 8.769535 8.653837 13.590466 9.854890 44 H 3.359468 5.097882 4.953240 9.791469 6.061257 45 H 2.575756 3.926621 3.505850 8.032506 4.421614 46 H 2.772000 4.808308 4.204390 8.591993 5.104584 47 H 2.697883 4.501966 4.416671 9.466647 5.610887 48 H 3.440268 5.717019 5.413292 10.251249 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045993 9.003603 7.910633 6.707493 27 C 8.683863 9.587462 9.346245 8.140961 7.064479 28 C 10.067083 10.970988 10.707353 9.482126 8.429805 29 C 10.820952 11.824525 11.687962 10.518369 9.384631 30 C 10.294396 11.398298 11.424169 10.348656 9.125604 31 C 8.937415 10.065558 10.151209 9.126055 7.870811 32 H 7.926417 8.358556 8.084643 7.338305 6.851611 33 H 9.043210 9.999662 10.059131 9.171691 8.125478 34 H 5.098519 5.984120 5.823888 4.714524 3.533813 35 H 6.793266 8.061607 8.386628 7.535242 6.162735 36 H 2.942359 4.261482 5.271870 5.280239 4.280309 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245481 9.034177 8.660979 7.402981 6.428279 42 H 11.899077 12.891572 12.727151 11.537999 10.426083 43 H 11.020417 12.176481 12.285882 11.256875 10.001137 44 H 6.998472 8.151115 8.472227 7.719711 6.495220 45 H 5.339950 6.428686 6.725861 6.025062 4.851141 46 H 6.463417 7.450206 7.320506 6.160247 4.928952 47 H 6.816539 7.973398 8.115811 7.142593 5.826646 48 H 7.844932 8.947025 8.939318 7.825661 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571961 5.508169 6.292218 7.062069 7.112979 33 H 3.039463 3.519046 3.894048 3.886002 3.446291 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038902 4.997523 5.053976 4.097897 36 H 7.296655 8.317846 9.606332 10.030241 9.206810 37 H 8.305361 9.121404 10.489992 11.129279 10.478438 38 H 10.017178 10.603370 11.987680 12.810987 12.339045 39 H 8.138882 8.185048 9.473540 10.602764 10.574513 40 H 5.903062 6.145391 7.489175 8.493105 8.325134 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987470 4.922254 4.980825 4.053177 45 H 3.461188 4.469657 5.690327 6.120459 5.429145 46 H 3.332305 3.678803 4.772520 5.478578 5.250834 47 H 4.011282 4.743905 5.668829 5.992900 5.429110 48 H 2.669411 3.205996 3.958344 4.274013 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987668 4.161771 0.000000 34 H 4.435530 4.999047 4.917496 0.000000 35 H 2.822258 7.126006 4.727884 3.497593 0.000000 36 H 7.843301 8.811901 8.542832 5.245357 5.211422 37 H 9.099594 8.383372 9.217200 5.628654 6.805504 38 H 10.991825 9.103675 10.832816 7.004678 8.928707 39 H 9.428026 7.387992 9.449285 5.000128 8.073207 40 H 7.128110 6.501666 7.550395 2.758975 5.623685 41 H 3.366856 5.163937 4.095529 3.167664 4.521612 42 H 3.386798 7.822878 4.648134 6.929940 6.061526 43 H 2.135387 7.906596 3.970830 6.557121 4.570427 44 H 2.817157 5.159668 2.705663 3.630505 2.567512 45 H 4.112118 4.598776 3.800782 2.535806 3.068475 46 H 4.260271 7.381374 6.168694 2.655959 3.061226 47 H 4.435389 8.581572 6.759718 3.899528 2.514260 48 H 3.079922 7.835937 5.637745 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222498 8.794611 10.072383 7.344529 5.464490 42 H 11.094231 12.212375 13.882485 11.581777 9.514920 43 H 9.715158 11.120590 13.085358 11.535276 9.242370 44 H 5.988223 7.000914 8.947549 8.244561 6.076728 45 H 4.832406 5.443997 7.240881 6.600369 4.560015 46 H 5.819326 6.901129 8.477554 6.381358 4.040932 47 H 5.394067 7.007704 8.907858 7.553424 5.155227 48 H 6.714880 8.126436 9.937840 8.087031 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469887 5.977603 4.533252 0.000000 45 H 4.538866 7.175536 6.084899 1.772508 0.000000 46 H 3.518089 6.438944 6.085564 4.762007 4.407697 47 H 4.912425 6.912931 6.010023 4.911747 4.850898 48 H 3.563372 5.175715 4.578560 4.426072 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419427904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994892055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2262 856. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 2 cycles NFock= 2 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 0.000000012 0.000001422 0.000000782 2 9 0.000000349 0.000001588 0.000001079 3 9 -0.000001016 0.000000078 -0.000000408 4 8 -0.000000370 -0.000000210 -0.000000170 5 7 0.000001050 -0.000000090 0.000000429 6 7 0.000001357 -0.000001067 -0.000000200 7 7 0.000001594 -0.000000713 0.000000286 8 7 -0.000000443 0.000000213 -0.000000017 9 7 -0.000000278 -0.000002842 -0.000001837 10 6 0.000001523 -0.000001401 -0.000000174 11 6 0.000001399 -0.000000574 0.000000230 12 6 0.000000797 0.000000187 0.000000525 13 6 -0.000000083 0.000000544 0.000000170 14 6 -0.000000437 0.000000957 0.000000467 15 6 -0.000001141 0.000001226 0.000000214 16 6 -0.000000005 0.000000758 0.000000421 17 6 0.000000074 0.000000671 0.000000428 18 6 0.000000023 0.000000182 -0.000000050 19 6 -0.000000002 -0.000002511 -0.000001282 20 6 -0.000000058 -0.000000532 -0.000000293 21 6 0.000000306 -0.000000693 -0.000000327 22 6 0.000000265 -0.000001287 -0.000000662 23 6 -0.000000291 -0.000001654 -0.000001159 24 6 -0.000000517 -0.000001589 -0.000001170 25 6 -0.000000533 -0.000000972 -0.000000730 26 6 -0.000000228 0.000000626 0.000000344 27 6 -0.000000530 0.000000286 -0.000000121 28 6 -0.000000783 0.000000465 0.000000060 29 6 -0.000000461 0.000001003 0.000000388 30 6 -0.000000121 0.000001415 0.000000721 31 6 0.000000010 0.000001245 0.000000814 32 1 0.000001696 -0.000001844 -0.000000404 33 1 0.000001300 0.000000166 0.000000620 34 1 -0.000000276 -0.000000229 -0.000000280 35 1 -0.000000176 0.000001499 0.000000768 36 1 0.000000242 0.000000786 0.000000571 37 1 0.000000569 -0.000000321 0.000000048 38 1 0.000000542 -0.000001422 -0.000000605 39 1 -0.000000830 -0.000001955 -0.000001445 40 1 -0.000000785 -0.000000848 -0.000000808 41 1 -0.000000745 -0.000000172 -0.000000428 42 1 -0.000000613 0.000001159 0.000000432 43 1 0.000000042 0.000001862 0.000001097 44 1 0.000001032 0.000000754 0.000000799 45 1 0.000000930 0.000000121 0.000000468 46 1 -0.000001518 0.000000748 -0.000000177 47 1 -0.000001499 0.000001573 0.000000333 48 1 -0.000001369 0.000001391 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000000899 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 0.000000213 RMS 0.000000043 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= 2.86D-11 DEPred=-2.58D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00199 0.00274 0.00427 0.00457 0.00783 Eigenvalues --- 0.01069 0.01286 0.01453 0.01615 0.01806 Eigenvalues --- 0.01840 0.02009 0.02048 0.02101 0.02138 Eigenvalues --- 0.02163 0.02172 0.02196 0.02205 0.02212 Eigenvalues --- 0.02218 0.02240 0.02243 0.02246 0.02263 Eigenvalues --- 0.02274 0.02288 0.02354 0.02394 0.02505 Eigenvalues --- 0.02904 0.03186 0.03598 0.04503 0.04784 Eigenvalues --- 0.05016 0.05362 0.05521 0.05628 0.05693 Eigenvalues --- 0.05916 0.06458 0.06981 0.07085 0.08200 Eigenvalues --- 0.08282 0.08764 0.09524 0.10396 0.13190 Eigenvalues --- 0.14474 0.14944 0.15717 0.15902 0.15977 Eigenvalues --- 0.15995 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16027 0.16042 0.16153 0.17625 0.18249 Eigenvalues --- 0.18883 0.20494 0.21767 0.21915 0.22262 Eigenvalues --- 0.22940 0.23024 0.23548 0.23961 0.24148 Eigenvalues --- 0.24551 0.24803 0.24914 0.25031 0.25060 Eigenvalues --- 0.25619 0.25834 0.26628 0.26975 0.28292 Eigenvalues --- 0.29478 0.30062 0.30346 0.30821 0.32628 Eigenvalues --- 0.33224 0.33728 0.34121 0.34576 0.34592 Eigenvalues --- 0.34662 0.34758 0.35078 0.35306 0.35474 Eigenvalues --- 0.35504 0.35544 0.35574 0.35593 0.35659 Eigenvalues --- 0.35729 0.35971 0.36112 0.36282 0.37821 Eigenvalues --- 0.38135 0.39072 0.41304 0.42115 0.42692 Eigenvalues --- 0.42787 0.43580 0.45459 0.45846 0.46480 Eigenvalues --- 0.46799 0.47100 0.47485 0.47613 0.47978 Eigenvalues --- 0.48093 0.48873 0.49043 0.50368 0.52467 Eigenvalues --- 0.53016 0.53702 0.53856 0.55657 0.59588 Eigenvalues --- 0.64227 0.67425 1.27391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.40513862D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23527 0.07596 0.28322 0.26926 0.13630 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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-3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.485325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926069 6.673617 2 9 0 -2.014893 10.809260 2.836321 3 9 0 2.403621 9.481357 -0.007264 4 8 0 1.073347 8.394771 4.462056 5 7 0 1.118619 11.163857 5.087820 6 7 0 2.143128 10.900726 5.930170 7 7 0 2.713740 12.533316 4.472692 8 7 0 -0.509806 7.358234 6.485056 9 7 0 3.787462 4.284786 11.983445 10 6 0 3.070786 11.746453 5.522209 11 6 0 1.479497 12.132352 4.227437 12 6 0 -0.105673 10.394834 5.142200 13 6 0 -0.065301 9.168628 4.189073 14 6 0 -1.364245 8.316309 4.369031 15 6 0 -1.369507 7.100379 3.431369 16 6 0 -1.497248 7.857247 5.797584 17 6 0 -2.208351 7.236498 8.038568 18 6 0 -0.889730 7.008641 7.764390 19 6 0 2.997264 4.747733 11.272029 20 6 0 0.110879 6.432111 8.681608 21 6 0 -0.107470 6.402864 10.064216 22 6 0 0.833246 5.848478 10.917201 23 6 0 2.017925 5.320054 10.391927 24 6 0 2.251912 5.352302 9.013074 25 6 0 1.301910 5.905496 8.168720 26 6 0 0.057830 9.654016 2.747341 27 6 0 1.183293 9.331068 1.991481 28 6 0 1.306173 9.807591 0.696419 29 6 0 0.343044 10.607171 0.103601 30 6 0 -0.785410 10.935788 0.846429 31 6 0 -0.906476 10.458241 2.140019 32 1 0 4.037304 11.802103 6.002520 33 1 0 0.820284 12.509024 3.458628 34 1 0 0.916360 7.957475 5.317654 35 1 0 -2.220431 8.951933 4.132429 36 1 0 -2.756607 7.022894 8.943898 37 1 0 -1.010539 6.831335 10.484917 38 1 0 0.658953 5.831198 11.986853 39 1 0 3.171144 4.943711 8.609231 40 1 0 1.477222 5.927230 7.099646 41 1 0 1.959081 8.713580 2.423671 42 1 0 0.474341 10.962717 -0.911087 43 1 0 -1.570831 11.558036 0.434450 44 1 0 -0.945004 11.045715 4.894972 45 1 0 -0.214956 10.059211 6.173888 46 1 0 -0.487574 6.482528 3.612479 47 1 0 -2.263699 6.495432 3.598360 48 1 0 -1.361884 7.422254 2.387613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467719 3.874775 5.517420 2.839272 0.000000 6 N 5.980951 5.183571 6.110286 3.095093 1.352187 7 N 7.656846 5.292452 5.429607 4.451804 2.190482 8 N 2.553376 5.242913 7.426031 2.770074 4.368844 9 N 9.349628 12.645392 13.141403 8.990533 10.099206 10 C 7.258068 5.827216 6.012557 4.043198 2.083043 11 C 6.608458 3.987046 5.080794 3.766897 1.344796 12 C 4.095296 3.022242 5.800688 2.419284 1.446805 13 C 4.035221 2.884878 4.878793 1.403529 2.488042 14 C 2.848383 2.997891 5.891189 2.440628 3.845751 15 C 3.718429 3.811352 5.632917 2.950475 5.044448 16 C 1.733991 4.213243 7.179887 2.946273 4.275534 17 C 1.718385 6.313908 9.541756 4.990248 5.932941 18 C 2.539956 6.324283 8.795402 4.084169 5.335102 19 C 8.192654 11.533646 12.246717 7.961035 9.107161 20 C 3.986522 7.605638 9.489525 4.752157 6.026630 21 C 4.705035 8.677388 10.826699 6.061866 6.995346 22 C 6.079276 9.900600 11.619287 6.943353 7.894072 23 C 6.761465 10.172620 11.207515 6.746072 7.943068 24 C 6.292606 9.280964 9.921624 5.599767 7.103952 25 C 4.975589 7.967595 8.991511 4.470804 6.097204 26 C 5.263408 2.374592 3.622209 2.357376 2.980393 27 C 6.428860 3.623147 2.346651 2.644330 3.598697 28 C 7.598821 4.075782 1.343872 4.028683 4.599895 29 C 7.840698 3.615033 2.350686 4.942084 5.074826 30 C 6.919824 2.342500 3.607504 4.794216 4.654755 31 C 5.595998 1.355226 4.064711 3.683676 3.645331 32 H 8.055210 6.902147 6.646223 4.771580 3.124541 33 H 6.773022 3.363731 4.866840 4.242403 2.133717 34 H 4.137102 4.783506 5.734886 0.973612 3.220965 35 H 2.847015 2.274160 6.228901 3.356792 4.117600 36 H 2.454659 7.224210 10.620513 6.052892 6.858154 37 H 4.432945 8.679496 11.347466 6.562147 7.241044 38 H 6.778575 10.754664 12.658056 7.960289 8.731850 39 H 7.115231 9.727596 9.768486 5.788750 7.436626 40 H 4.914429 7.362406 7.999889 3.634385 5.621237 41 H 6.572390 4.511610 2.587768 2.245257 3.715902 42 H 8.874971 4.501433 2.594888 5.985301 6.036758 43 H 7.357878 2.554768 4.505993 5.763639 5.389097 44 H 4.133562 2.332084 6.139416 3.359860 2.075979 45 H 3.537301 3.865449 6.737767 2.713016 2.044066 46 H 4.210342 4.653572 5.518562 2.610542 5.164429 47 H 3.469075 4.387679 6.610609 3.935650 5.954222 48 H 4.613158 3.478444 4.914710 3.343569 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460404 6.420462 0.000000 9 N 9.116832 11.207254 7.625278 0.000000 10 C 1.319937 1.359457 5.744926 9.896346 0.000000 11 C 2.203772 1.320711 5.643259 11.272384 2.087475 12 C 2.435966 3.601449 3.344776 9.964528 3.472920 13 C 3.302839 4.373172 2.957474 9.972358 4.272877 14 C 4.627963 5.867185 2.474983 10.038554 5.724090 15 C 5.746760 6.875614 3.182858 10.375929 6.758240 16 C 4.746860 6.430659 1.302565 8.885691 6.005721 17 C 6.066901 8.062179 2.305054 7.760440 7.385191 18 C 5.264116 7.371723 1.379584 6.862648 6.569621 19 C 8.192944 10.340536 6.483005 1.159674 9.058030 20 C 5.627519 7.855862 2.463289 5.387986 6.854567 21 C 6.510476 8.763949 3.726257 4.831168 7.699680 22 C 7.218828 9.473913 4.871043 3.508475 8.300520 23 C 7.146108 9.356958 5.080083 2.595374 8.131499 24 C 6.348318 8.508544 4.247555 3.510072 7.330884 25 C 5.538148 7.718931 2.868360 4.832886 6.652046 26 C 4.004143 4.280311 4.423047 11.315670 4.599575 27 C 4.347227 4.330481 5.191423 11.492867 4.675762 28 C 5.411801 4.865291 6.542587 12.808400 5.491929 29 C 6.105357 5.330965 7.211513 13.891265 6.172507 30 C 5.867025 5.286391 6.683484 13.754275 6.114764 31 C 4.884786 4.780509 5.352265 12.531466 5.377482 32 H 2.098956 2.151015 6.376286 9.609575 1.080719 33 H 3.231882 2.148044 6.120379 12.211254 3.147164 34 H 3.246977 4.988271 1.938006 8.134165 4.363455 35 H 5.105910 6.106400 3.316771 10.932314 6.143110 36 H 6.937401 8.959973 3.347606 7.717572 8.244905 37 H 6.873957 9.084586 4.065371 5.634829 8.089751 38 H 8.036561 10.276340 5.828173 3.489838 9.088389 39 H 6.612126 8.655766 4.887886 3.492756 7.471082 40 H 5.152356 7.215971 2.524633 5.646797 6.236274 41 H 4.136789 4.399816 4.942390 10.693291 4.476063 42 H 7.042123 6.038772 8.286361 14.894310 6.981623 43 H 6.665470 5.967923 7.441367 14.662562 6.889513 44 H 3.260248 3.972113 4.039218 10.879009 4.124443 45 H 2.515573 4.194344 2.734783 9.116704 3.750676 46 H 5.640281 6.899305 3.003175 9.652931 6.634598 47 H 6.653126 7.873716 3.486200 10.574174 7.728593 48 H 6.077384 6.861576 4.185592 11.333113 6.940674 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761209 2.549914 1.563998 0.000000 15 C 5.837063 3.921435 2.559828 1.535487 0.000000 16 C 5.440854 2.967382 2.521408 1.506384 2.487597 17 C 7.217641 4.773394 4.810863 3.917143 4.684920 18 C 6.661508 4.353956 4.257713 3.669281 4.360467 19 C 10.318066 8.893412 8.893362 8.911166 9.277909 20 C 7.362439 5.317658 5.263311 4.931989 5.495738 21 C 8.331476 6.337355 6.493731 6.138069 6.787778 22 C 9.200960 7.409559 7.556355 7.334691 7.902978 23 C 9.203166 7.604124 7.591229 7.529403 7.943150 24 C 8.334748 6.780044 6.573036 6.590073 6.879381 25 C 7.371499 5.594218 5.324931 5.230492 5.568367 26 C 3.217759 2.512150 1.526222 2.538038 3.004371 27 C 3.596447 3.566520 2.532742 3.629384 3.683210 28 C 4.231151 4.701396 3.806290 4.779448 4.687025 29 C 4.541335 5.062995 4.350544 5.133885 5.128787 30 C 4.241790 4.382730 3.848984 4.427803 4.661914 31 C 3.585085 3.107796 2.563065 3.125047 3.627288 32 H 3.130872 4.459239 5.201457 6.632932 7.612531 33 H 1.080514 2.856853 3.532146 4.814547 5.835183 34 H 4.351470 2.648784 1.924641 2.495959 3.085105 35 H 4.879914 2.752054 2.166737 1.092269 2.154949 36 H 8.142244 5.731521 5.869894 4.953888 5.684894 37 H 8.570713 6.485518 6.781893 6.303517 7.067799 38 H 10.029276 8.262004 8.512835 8.264401 8.883793 39 H 8.587104 7.243796 6.918258 7.065654 7.216577 40 H 6.837627 5.128025 4.621415 4.608459 4.789197 41 H 3.895071 3.805289 2.724305 3.871272 3.833715 42 H 5.364961 6.107470 5.433378 6.185751 6.097077 43 H 4.901131 5.065830 4.698200 5.102195 5.375198 44 H 2.739450 1.090525 2.189892 2.811056 4.229422 45 H 3.310250 1.090397 2.180602 2.759725 4.196318 46 H 6.013988 4.218061 2.779552 2.168796 1.091947 47 H 6.795744 4.716552 3.511107 2.172221 1.092441 48 H 5.800295 4.242882 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265583 6.752704 27 C 4.883018 7.242771 6.558777 10.508379 7.369656 28 C 6.138802 8.536366 7.912794 11.845061 8.751333 29 C 6.585605 8.990815 8.553177 12.888432 9.542916 30 C 5.873504 8.211965 7.955598 12.700149 9.081656 31 C 4.526805 6.845976 6.597997 11.456121 7.748363 32 H 6.799643 7.999903 7.096276 8.866428 7.171551 33 H 5.699184 7.612359 7.191519 11.226135 8.044355 34 H 2.462901 4.205592 3.185713 7.077230 3.780440 35 H 2.119923 4.266238 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822912 2.753822 2.728975 4.585131 2.160759 38 H 6.860112 5.077918 4.649085 2.674428 3.403840 39 H 6.179639 5.875499 4.633399 2.675656 3.403791 40 H 3.777275 4.022338 2.685851 4.594618 2.150442 41 H 4.905385 7.146771 6.288547 9.751883 6.912506 42 H 7.650971 10.058721 9.631163 13.907533 10.615003 43 H 6.516475 8.769534 8.653838 13.590468 9.854891 44 H 3.359466 5.097880 4.953240 9.791471 6.061258 45 H 2.575757 3.926623 3.505852 8.032509 4.421616 46 H 2.771999 4.808307 4.204389 8.591992 5.104583 47 H 2.697884 4.501965 4.416671 9.466646 5.610886 48 H 3.440268 5.717019 5.413292 10.251248 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045994 9.003605 7.910635 6.707495 27 C 8.683864 9.587463 9.346247 8.140964 7.064481 28 C 10.067083 10.970990 10.707355 9.482129 8.429807 29 C 10.820953 11.824526 11.687964 10.518371 9.384632 30 C 10.294396 11.398299 11.424171 10.348658 9.125606 31 C 8.937416 10.065559 10.151211 9.126057 7.870813 32 H 7.926431 8.358573 8.084662 7.338324 6.851626 33 H 9.043214 9.999668 10.059139 9.171701 8.125486 34 H 5.098519 5.984121 5.823890 4.714526 3.533815 35 H 6.793266 8.061608 8.386628 7.535243 6.162736 36 H 2.942359 4.261482 5.271870 5.280239 4.280308 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245482 9.034178 8.660981 7.402984 6.428282 42 H 11.899077 12.891573 12.727153 11.538002 10.426085 43 H 11.020418 12.176482 12.285884 11.256877 10.001139 44 H 6.998473 8.151116 8.472229 7.719714 6.495222 45 H 5.339952 6.428688 6.725863 6.025065 4.851143 46 H 6.463416 7.450205 7.320505 6.160246 4.928951 47 H 6.816538 7.973397 8.115810 7.142592 5.826645 48 H 7.844931 8.947024 8.939318 7.825660 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571955 5.508160 6.292206 7.062058 7.112970 33 H 3.039463 3.519048 3.894050 3.886002 3.446289 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038902 4.997524 5.053976 4.097896 36 H 7.296655 8.317847 9.606332 10.030241 9.206810 37 H 8.305362 9.121404 10.489992 11.129279 10.478438 38 H 10.017179 10.603371 11.987681 12.810988 12.339046 39 H 8.138885 8.185051 9.473544 10.602767 10.574516 40 H 5.903065 6.145393 7.489177 8.493107 8.325135 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987470 4.922255 4.980826 4.053178 45 H 3.461188 4.469655 5.690326 6.120458 5.429145 46 H 3.332306 3.678805 4.772522 5.478579 5.250834 47 H 4.011282 4.743906 5.668831 5.992900 5.429109 48 H 2.669411 3.205997 3.958345 4.274014 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416061 0.000000 33 H 2.987665 4.161771 0.000000 34 H 4.435530 4.999049 4.917500 0.000000 35 H 2.822257 7.126005 4.727880 3.497594 0.000000 36 H 7.843300 8.811910 8.542830 5.245357 5.211421 37 H 9.099594 8.383385 9.217202 5.628654 6.805504 38 H 10.991826 9.103692 10.832821 7.004679 8.928708 39 H 9.428029 7.388012 9.449297 5.000131 8.073207 40 H 7.128112 6.501680 7.550404 2.758978 5.623686 41 H 3.366856 5.163928 4.095533 3.167665 4.521613 42 H 3.386798 7.822866 4.648134 6.929940 6.061526 43 H 2.135388 7.906588 3.970826 6.557121 4.570426 44 H 2.817157 5.159668 2.705660 3.630504 2.567510 45 H 4.112119 4.598778 3.800781 2.535805 3.068476 46 H 4.260271 7.381375 6.168696 2.655960 3.061226 47 H 4.435388 8.581573 6.759717 3.899528 2.514260 48 H 3.079921 7.835934 5.637744 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222499 8.794611 10.072384 7.344533 5.464493 42 H 11.094230 12.212375 13.882486 11.581780 9.514922 43 H 9.715157 11.120590 13.085359 11.535279 9.242372 44 H 5.988221 7.000913 8.947550 8.244565 6.076731 45 H 4.832408 5.443998 7.240883 6.600372 4.560018 46 H 5.819325 6.901128 8.477553 6.381356 4.040930 47 H 5.394066 7.007704 8.907857 7.553422 5.155225 48 H 6.714879 8.126436 9.937839 8.087030 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469887 5.977604 4.533253 0.000000 45 H 4.538864 7.175536 6.084900 1.772508 0.000000 46 H 3.518093 6.438945 6.085564 4.762007 4.407698 47 H 4.912428 6.912931 6.010021 4.911745 4.850899 48 H 3.563374 5.175715 4.578559 4.426071 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418895438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994359530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 2 cycles NFock= 2 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 -0.000000032 0.000001331 0.000000751 2 9 0.000000386 0.000001634 0.000001091 3 9 -0.000001056 0.000000036 -0.000000416 4 8 -0.000000329 -0.000000176 -0.000000204 5 7 0.000001212 -0.000000324 0.000000223 6 7 0.000001125 -0.000000801 0.000000100 7 7 0.000001725 -0.000001013 0.000000069 8 7 -0.000000448 0.000000275 0.000000015 9 7 -0.000000290 -0.000002791 -0.000001855 10 6 0.000001487 -0.000001316 -0.000000040 11 6 0.000001375 -0.000000362 0.000000300 12 6 0.000000789 0.000000257 0.000000474 13 6 -0.000000097 0.000000477 0.000000234 14 6 -0.000000409 0.000001036 0.000000453 15 6 -0.000001243 0.000001219 0.000000201 16 6 -0.000000027 0.000000710 0.000000476 17 6 0.000000069 0.000000693 0.000000506 18 6 0.000000057 0.000000160 -0.000000143 19 6 0.000000166 -0.000002598 -0.000001142 20 6 -0.000000107 -0.000000540 -0.000000318 21 6 0.000000249 -0.000000713 -0.000000292 22 6 0.000000078 -0.000001230 -0.000000596 23 6 -0.000000299 -0.000001644 -0.000001221 24 6 -0.000000507 -0.000001527 -0.000001328 25 6 -0.000000489 -0.000000969 -0.000000784 26 6 -0.000000165 0.000000630 0.000000296 27 6 -0.000000574 0.000000238 -0.000000131 28 6 -0.000000760 0.000000466 0.000000034 29 6 -0.000000453 0.000001013 0.000000375 30 6 -0.000000107 0.000001451 0.000000766 31 6 -0.000000051 0.000001232 0.000000743 32 1 0.000001687 -0.000001838 -0.000000368 33 1 0.000001369 0.000000142 0.000000591 34 1 -0.000000310 -0.000000252 -0.000000277 35 1 -0.000000167 0.000001464 0.000000780 36 1 0.000000243 0.000000783 0.000000595 37 1 0.000000579 -0.000000352 0.000000051 38 1 0.000000541 -0.000001429 -0.000000573 39 1 -0.000000778 -0.000001938 -0.000001451 40 1 -0.000000772 -0.000000845 -0.000000781 41 1 -0.000000763 -0.000000190 -0.000000418 42 1 -0.000000608 0.000001162 0.000000437 43 1 0.000000047 0.000001888 0.000001118 44 1 0.000001048 0.000000714 0.000000829 45 1 0.000000908 0.000000133 0.000000435 46 1 -0.000001468 0.000000741 -0.000000172 47 1 -0.000001463 0.000001584 0.000000321 48 1 -0.000001369 0.000001383 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002791 RMS 0.000000897 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 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= -5.73D-11 DEPred=-1.49D-12 R= 3.86D+01 Trust test= 3.86D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00011 0.00284 0.00603 0.00760 Eigenvalues --- 0.00947 0.01176 0.01388 0.01579 0.01618 Eigenvalues --- 0.01729 0.01809 0.02032 0.02065 0.02132 Eigenvalues --- 0.02143 0.02163 0.02173 0.02200 0.02207 Eigenvalues --- 0.02219 0.02222 0.02231 0.02244 0.02254 Eigenvalues --- 0.02273 0.02287 0.02333 0.02400 0.02480 Eigenvalues --- 0.02557 0.02728 0.03259 0.03855 0.04689 Eigenvalues --- 0.05083 0.05325 0.05506 0.05567 0.05628 Eigenvalues --- 0.05797 0.06617 0.06809 0.07379 0.07806 Eigenvalues --- 0.08286 0.08303 0.09556 0.10468 0.12095 Eigenvalues --- 0.14342 0.15181 0.15567 0.15769 0.15978 Eigenvalues --- 0.16000 0.16004 0.16005 0.16014 0.16017 Eigenvalues --- 0.16028 0.16089 0.16266 0.16874 0.18297 Eigenvalues --- 0.19649 0.19755 0.21638 0.21794 0.22110 Eigenvalues --- 0.22813 0.22965 0.23680 0.23968 0.24133 Eigenvalues --- 0.24430 0.24656 0.24806 0.24973 0.25090 Eigenvalues --- 0.25832 0.26390 0.26739 0.26941 0.28504 Eigenvalues --- 0.28942 0.30199 0.30836 0.31423 0.31981 Eigenvalues --- 0.33150 0.34041 0.34315 0.34568 0.34587 Eigenvalues --- 0.34688 0.34974 0.35222 0.35353 0.35454 Eigenvalues --- 0.35506 0.35530 0.35582 0.35617 0.35663 Eigenvalues --- 0.35905 0.36104 0.36278 0.36805 0.38446 Eigenvalues --- 0.40655 0.41048 0.41518 0.42333 0.42500 Eigenvalues --- 0.43366 0.44524 0.44968 0.45951 0.46800 Eigenvalues --- 0.46927 0.47289 0.47418 0.47647 0.48006 Eigenvalues --- 0.48615 0.49287 0.49565 0.52621 0.52864 Eigenvalues --- 0.54004 0.54696 0.55984 0.57380 0.60331 Eigenvalues --- 0.65657 0.67560 1.27307 Eigenvalue 1 is 6.09D-08 Eigenvector: D73 D74 D75 D63 D76 1 0.26674 0.26214 0.25602 -0.25192 0.25143 D65 D67 D64 D5 D7 1 -0.22850 -0.22095 -0.18823 0.18638 0.18175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.23916279D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.03823 0.13242 0.46261 0.55779 -0.11460 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83219 0.00000 0.00000 0.00000 0.00000 2.83219 D74 -0.30761 0.00000 0.00000 0.00000 0.00000 -0.30761 D75 -0.32106 0.00000 0.00000 0.00000 0.00000 -0.32106 D76 2.82232 0.00000 0.00000 0.00000 0.00000 2.82232 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.281557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926071 6.673618 2 9 0 -2.014893 10.809259 2.836318 3 9 0 2.403623 9.481355 -0.007263 4 8 0 1.073347 8.394773 4.462059 5 7 0 1.118616 11.163859 5.087822 6 7 0 2.143124 10.900728 5.930173 7 7 0 2.713741 12.533314 4.472693 8 7 0 -0.509805 7.358237 6.485057 9 7 0 3.787463 4.284781 11.983440 10 6 0 3.070784 11.746452 5.522212 11 6 0 1.479498 12.132352 4.227436 12 6 0 -0.105676 10.394837 5.142198 13 6 0 -0.065302 9.168629 4.189073 14 6 0 -1.364246 8.316310 4.369031 15 6 0 -1.369508 7.100380 3.431371 16 6 0 -1.497248 7.857249 5.797585 17 6 0 -2.208350 7.236501 8.038570 18 6 0 -0.889729 7.008643 7.764391 19 6 0 2.997265 4.747729 11.272026 20 6 0 0.110879 6.432112 8.681608 21 6 0 -0.107469 6.402862 10.064216 22 6 0 0.833247 5.848474 10.917200 23 6 0 2.017926 5.320051 10.391925 24 6 0 2.251913 5.352304 9.013072 25 6 0 1.301911 5.905499 8.168720 26 6 0 0.057830 9.654015 2.747340 27 6 0 1.183294 9.331067 1.991482 28 6 0 1.306174 9.807589 0.696420 29 6 0 0.343045 10.607167 0.103599 30 6 0 -0.785410 10.935784 0.846427 31 6 0 -0.906476 10.458239 2.140017 32 1 0 4.037301 11.802102 6.002525 33 1 0 0.820286 12.509024 3.458626 34 1 0 0.916359 7.957479 5.317657 35 1 0 -2.220431 8.951935 4.132430 36 1 0 -2.756606 7.022897 8.943899 37 1 0 -1.010539 6.831331 10.484918 38 1 0 0.658953 5.831191 11.986852 39 1 0 3.171145 4.943714 8.609228 40 1 0 1.477223 5.927235 7.099646 41 1 0 1.959082 8.713581 2.423673 42 1 0 0.474342 10.962712 -0.911089 43 1 0 -1.570831 11.558031 0.434447 44 1 0 -0.945005 11.045718 4.894966 45 1 0 -0.214963 10.059216 6.173886 46 1 0 -0.487574 6.482529 3.612480 47 1 0 -2.263700 6.495432 3.598363 48 1 0 -1.361887 7.422254 2.387615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898220 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651716 4.243819 4.788020 0.000000 5 N 5.467718 3.874776 5.517422 2.839272 0.000000 6 N 5.980947 5.183571 6.110289 3.095092 1.352187 7 N 7.656845 5.292454 5.429607 4.451800 2.190482 8 N 2.553376 5.242913 7.426030 2.770072 4.368843 9 N 9.349628 12.645394 13.141398 8.990530 10.099209 10 C 7.258064 5.827218 6.012558 4.043196 2.083043 11 C 6.608458 3.987048 5.080794 3.766895 1.344796 12 C 4.095296 3.022241 5.800688 2.419285 1.446804 13 C 4.035221 2.884877 4.878793 1.403529 2.488042 14 C 2.848383 2.997890 5.891190 2.440629 3.845751 15 C 3.718428 3.811350 5.632918 2.950477 5.044448 16 C 1.733991 4.213243 7.179887 2.946272 4.275533 17 C 1.718385 6.313909 9.541755 4.990247 5.932939 18 C 2.539956 6.324284 8.795401 4.084167 5.335100 19 C 8.192654 11.533648 12.246713 7.961033 9.107164 20 C 3.986522 7.605638 9.489523 4.752155 6.026630 21 C 4.705035 8.677390 10.826698 6.061864 6.995347 22 C 6.079276 9.900603 11.619286 6.943352 7.894074 23 C 6.761465 10.172621 11.207512 6.746070 7.943070 24 C 6.292606 9.280963 9.921619 5.599764 7.103952 25 C 4.975589 7.967594 8.991507 4.470801 6.097203 26 C 5.263408 2.374592 3.622209 2.357377 2.980394 27 C 6.428861 3.623147 2.346651 2.644331 3.598698 28 C 7.598822 4.075781 1.343872 4.028684 4.599898 29 C 7.840699 3.615033 2.350686 4.942084 5.074829 30 C 6.919825 2.342500 3.607504 4.794216 4.654757 31 C 5.595999 1.355226 4.064711 3.683676 3.645333 32 H 8.055205 6.902149 6.646226 4.771577 3.124541 33 H 6.773024 3.363735 4.866839 4.242403 2.133717 34 H 4.137100 4.783506 5.734887 0.973612 3.220964 35 H 2.847015 2.274160 6.228902 3.356793 4.117599 36 H 2.454659 7.224211 10.620513 6.052890 6.858152 37 H 4.432945 8.679499 11.347466 6.562146 7.241046 38 H 6.778575 10.754667 12.658055 7.960288 8.731853 39 H 7.115231 9.727595 9.768480 5.788746 7.436625 40 H 4.914428 7.362404 7.999883 3.634381 5.621234 41 H 6.572391 4.511610 2.587768 2.245258 3.715903 42 H 8.874972 4.501433 2.594888 5.985301 6.036760 43 H 7.357879 2.554768 4.505993 5.763639 5.389100 44 H 4.133565 2.332081 6.139413 3.359860 2.075978 45 H 3.537298 3.865446 6.737768 2.713018 2.044066 46 H 4.210342 4.653570 5.518561 2.610543 5.164430 47 H 3.469074 4.387678 6.610611 3.935651 5.954222 48 H 4.613158 3.478441 4.914713 3.343572 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460401 6.420459 0.000000 9 N 9.116833 11.207252 7.625278 0.000000 10 C 1.319937 1.359457 5.744922 9.896345 0.000000 11 C 2.203772 1.320711 5.643257 11.272385 2.087475 12 C 2.435966 3.601449 3.344777 9.964532 3.472919 13 C 3.302838 4.373171 2.957473 9.972358 4.272875 14 C 4.627961 5.867184 2.474983 10.038553 5.724088 15 C 5.746760 6.875613 3.182858 10.375926 6.758239 16 C 4.746857 6.430657 1.302564 8.885691 6.005717 17 C 6.066896 8.062177 2.305054 7.760440 7.385187 18 C 5.264113 7.371721 1.379584 6.862648 6.569617 19 C 8.192945 10.340535 6.483005 1.159674 9.058029 20 C 5.627517 7.855859 2.463289 5.387986 6.854563 21 C 6.510475 8.763949 3.726257 4.831169 7.699679 22 C 7.218829 9.473913 4.871043 3.508475 8.300519 23 C 7.146108 9.356956 5.080083 2.595374 8.131497 24 C 6.348316 8.508539 4.247554 3.510072 7.330879 25 C 5.538144 7.718926 2.868359 4.832886 6.652041 26 C 4.004144 4.280311 4.423046 11.315669 4.599575 27 C 4.347229 4.330480 5.191422 11.492864 4.675762 28 C 5.411803 4.865291 6.542586 12.808397 5.491931 29 C 6.105360 5.330968 7.211512 13.891263 6.172511 30 C 5.867028 5.286394 6.683484 13.754275 6.114767 31 C 4.884787 4.780511 5.352265 12.531465 5.377484 32 H 2.098956 2.151016 6.376281 9.609573 1.080719 33 H 3.231882 2.148044 6.120379 12.211256 3.147164 34 H 3.246975 4.988268 1.938004 8.134163 4.363451 35 H 5.105907 6.106399 3.316771 10.932314 6.143108 36 H 6.937397 8.959971 3.347607 7.717573 8.244901 37 H 6.873957 9.084587 4.065372 5.634830 8.089750 38 H 8.036562 10.276341 5.828173 3.489839 9.088389 39 H 6.612124 8.655760 4.887885 3.492756 7.471077 40 H 5.152351 7.215964 2.524632 5.646797 6.236267 41 H 4.136790 4.399813 4.942389 10.693287 4.476062 42 H 7.042126 6.038775 8.286360 14.894308 6.981627 43 H 6.665472 5.967928 7.441366 14.662562 6.889517 44 H 3.260249 3.972113 4.039221 10.879016 4.124443 45 H 2.515574 4.194345 2.734785 9.116712 3.750677 46 H 5.640280 6.899303 3.003175 9.652928 6.634597 47 H 6.653125 7.873715 3.486199 10.574170 7.728591 48 H 6.077385 6.861576 4.185592 11.333111 6.940674 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761208 2.549914 1.563997 0.000000 15 C 5.837062 3.921435 2.559829 1.535487 0.000000 16 C 5.440853 2.967382 2.521408 1.506384 2.487597 17 C 7.217640 4.773395 4.810863 3.917143 4.684919 18 C 6.661507 4.353957 4.257713 3.669281 4.360466 19 C 10.318067 8.893417 8.893362 8.911166 9.277907 20 C 7.362438 5.317660 5.263310 4.931989 5.495737 21 C 8.331477 6.337360 6.493732 6.138070 6.787777 22 C 9.200962 7.409564 7.556356 7.334691 7.902977 23 C 9.203166 7.604128 7.591229 7.529402 7.943148 24 C 8.334746 6.780047 6.573035 6.590072 6.879379 25 C 7.371496 5.594219 5.324929 5.230491 5.568366 26 C 3.217759 2.512149 1.526222 2.538038 3.004371 27 C 3.596446 3.566519 2.532742 3.629384 3.683211 28 C 4.231151 4.701396 3.806290 4.779449 4.687026 29 C 4.541337 5.062994 4.350544 5.133885 5.128787 30 C 4.241793 4.382729 3.848984 4.427803 4.661913 31 C 3.585087 3.107796 2.563064 3.125047 3.627287 32 H 3.130872 4.459239 5.201455 6.632929 7.612530 33 H 1.080514 2.856853 3.532147 4.814548 5.835184 34 H 4.351468 2.648784 1.924642 2.495959 3.085107 35 H 4.879913 2.752052 2.166737 1.092269 2.154950 36 H 8.142243 5.731522 5.869894 4.953888 5.684894 37 H 8.570716 6.485523 6.781895 6.303518 7.067799 38 H 10.029279 8.262010 8.512837 8.264402 8.883791 39 H 8.587100 7.243797 6.918256 7.065653 7.216575 40 H 6.837621 5.128025 4.621412 4.608457 4.789195 41 H 3.895069 3.805289 2.724305 3.871273 3.833717 42 H 5.364964 6.107469 5.433378 6.185751 6.097077 43 H 4.901135 5.065829 4.698199 5.102194 5.375196 44 H 2.739450 1.090525 2.189892 2.811056 4.229421 45 H 3.310250 1.090397 2.180602 2.759723 4.196317 46 H 6.013987 4.218061 2.779551 2.168796 1.091947 47 H 6.795743 4.716551 3.511107 2.172221 1.092441 48 H 5.800296 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596481 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035111 2.503617 3.719899 1.400049 22 C 5.973009 4.411853 3.775559 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750361 10.265583 6.752704 27 C 4.883018 7.242771 6.558777 10.508376 7.369654 28 C 6.138801 8.536366 7.912793 11.845059 8.751332 29 C 6.585605 8.990816 8.553177 12.888431 9.542915 30 C 5.873504 8.211965 7.955598 12.700148 9.081655 31 C 4.526805 6.845977 6.597997 11.456121 7.748363 32 H 6.799639 7.999898 7.096270 8.866426 7.171546 33 H 5.699184 7.612360 7.191520 11.226137 8.044356 34 H 2.462900 4.205590 3.185710 7.077229 3.780438 35 H 2.119923 4.266238 4.328774 9.791503 5.699082 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822913 2.753822 2.728975 4.585131 2.160759 38 H 6.860112 5.077918 4.649085 2.674429 3.403840 39 H 6.179637 5.875499 4.633399 2.675656 3.403792 40 H 3.777273 4.022338 2.685850 4.594619 2.150442 41 H 4.905385 7.146770 6.288546 9.751880 6.912504 42 H 7.650971 10.058721 9.631162 13.907532 10.615002 43 H 6.516475 8.769535 8.653838 13.590469 9.854890 44 H 3.359468 5.097884 4.953244 9.791479 6.061263 45 H 2.575755 3.926622 3.505854 8.032517 4.421620 46 H 2.771999 4.808307 4.204389 8.591989 5.104581 47 H 2.697883 4.501964 4.416669 9.466642 5.610884 48 H 3.440267 5.717018 5.413291 10.251246 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045995 9.003604 7.910633 6.707493 27 C 8.683864 9.587462 9.346245 8.140960 7.064478 28 C 10.067083 10.970989 10.707353 9.482125 8.429803 29 C 10.820953 11.824526 11.687962 10.518368 9.384629 30 C 10.294398 11.398300 11.424171 10.348656 9.125604 31 C 8.937417 10.065560 10.151211 9.126055 7.870811 32 H 7.926428 8.358570 8.084658 7.338318 6.851619 33 H 9.043217 9.999671 10.059140 9.171700 8.125484 34 H 5.098517 5.984120 5.823888 4.714523 3.533812 35 H 6.793266 8.061608 8.386628 7.535242 6.162735 36 H 2.942359 4.261482 5.271870 5.280239 4.280309 37 H 1.084486 2.133640 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245481 9.034176 8.660978 7.402980 6.428278 42 H 11.899078 12.891573 12.727152 11.537998 10.426082 43 H 11.020420 12.176483 12.285884 11.256875 10.001137 44 H 6.998480 8.151124 8.472236 7.719718 6.495225 45 H 5.339957 6.428695 6.725870 6.025071 4.851147 46 H 6.463414 7.450203 7.320503 6.160243 4.928949 47 H 6.816535 7.973393 8.115807 7.142588 5.826642 48 H 7.844930 8.947023 8.939316 7.825658 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571956 5.508160 6.292208 7.062062 7.112973 33 H 3.039464 3.519048 3.894050 3.886004 3.446292 34 H 3.197161 3.608523 4.993065 5.876728 5.635443 35 H 2.757148 4.038903 4.997524 5.053976 4.097897 36 H 7.296655 8.317846 9.606332 10.030241 9.206810 37 H 8.305364 9.121405 10.489993 11.129281 10.478441 38 H 10.017180 10.603371 11.987680 12.810989 12.339048 39 H 8.138882 8.185047 9.473538 10.602763 10.574513 40 H 5.903061 6.145389 7.489172 8.493102 8.325131 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987468 4.922252 4.980823 4.053175 45 H 3.461188 4.469656 5.690326 6.120458 5.429144 46 H 3.332305 3.678805 4.772521 5.478577 5.250832 47 H 4.011283 4.743908 5.668832 5.992901 5.429109 48 H 2.669412 3.206000 3.958347 4.274014 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987668 4.161771 0.000000 34 H 4.435530 4.999045 4.917499 0.000000 35 H 2.822257 7.126003 4.727881 3.497593 0.000000 36 H 7.843301 8.811904 8.542832 5.245355 5.211421 37 H 9.099597 8.383383 9.217206 5.628653 6.805505 38 H 10.991828 9.103691 10.832826 7.004678 8.928708 39 H 9.428026 7.388005 9.449294 5.000128 8.073206 40 H 7.128109 6.501672 7.550400 2.758974 5.623684 41 H 3.366856 5.163927 4.095531 3.167666 4.521614 42 H 3.386798 7.822871 4.648136 6.929941 6.061526 43 H 2.135387 7.906593 3.970830 6.557121 4.570426 44 H 2.817155 5.159669 2.705659 3.630505 2.567508 45 H 4.112117 4.598779 3.800781 2.535807 3.068471 46 H 4.260269 7.381373 6.168696 2.655962 3.061226 47 H 4.435388 8.581570 6.759718 3.899529 2.514260 48 H 3.079920 7.835935 5.637746 3.749936 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222498 8.794611 10.072383 7.344528 5.464488 42 H 11.094231 12.212377 13.882487 11.581775 9.514918 43 H 9.715158 11.120593 13.085362 11.535275 9.242368 44 H 5.988226 7.000922 8.947559 8.244568 6.076732 45 H 4.832407 5.444004 7.240890 6.600378 4.560021 46 H 5.819324 6.901127 8.477551 6.381354 4.040929 47 H 5.394065 7.007701 8.907853 7.553419 5.155223 48 H 6.714879 8.126436 9.937838 8.087027 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469886 5.977600 4.533250 0.000000 45 H 4.538866 7.175536 6.084898 1.772508 0.000000 46 H 3.518093 6.438943 6.085561 4.762006 4.407699 47 H 4.912430 6.912931 6.010020 4.911745 4.850896 48 H 3.563378 5.175715 4.578556 4.426070 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419707892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4995171988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3288 3003. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000145 0.000001398 0.000000717 2 9 0.000000313 0.000001626 0.000001055 3 9 -0.000001161 0.000000099 -0.000000321 4 8 -0.000000468 -0.000000028 -0.000000330 5 7 0.000001436 -0.000000490 0.000000196 6 7 0.000001086 -0.000000855 -0.000000013 7 7 0.000001494 -0.000000953 0.000000172 8 7 -0.000000316 0.000000082 0.000000168 9 7 -0.000000167 -0.000002950 -0.000001688 10 6 0.000001597 -0.000001354 -0.000000150 11 6 0.000001439 -0.000000104 0.000000337 12 6 0.000000552 0.000000388 0.000000644 13 6 0.000000182 0.000000383 0.000000178 14 6 -0.000000490 0.000000949 0.000000493 15 6 -0.000001184 0.000001282 0.000000185 16 6 -0.000000417 0.000000905 0.000000319 17 6 0.000000044 0.000000602 0.000000486 18 6 -0.000000036 0.000000220 -0.000000040 19 6 -0.000000443 -0.000002135 -0.000001735 20 6 -0.000000054 -0.000000528 -0.000000296 21 6 0.000000286 -0.000000705 -0.000000185 22 6 0.000000417 -0.000001365 -0.000000702 23 6 -0.000000102 -0.000001788 -0.000001079 24 6 -0.000000488 -0.000001646 -0.000000849 25 6 -0.000000487 -0.000001013 -0.000000804 26 6 -0.000000176 0.000000602 0.000000334 27 6 -0.000000639 0.000000243 -0.000000072 28 6 -0.000000515 0.000000394 -0.000000105 29 6 -0.000000515 0.000001027 0.000000392 30 6 -0.000000168 0.000001449 0.000000848 31 6 0.000000019 0.000001239 0.000000636 32 1 0.000001699 -0.000001852 -0.000000406 33 1 0.000001341 0.000000078 0.000000621 34 1 -0.000000316 -0.000000235 -0.000000317 35 1 -0.000000175 0.000001436 0.000000771 36 1 0.000000279 0.000000786 0.000000551 37 1 0.000000591 -0.000000318 0.000000030 38 1 0.000000536 -0.000001402 -0.000000632 39 1 -0.000000847 -0.000001922 -0.000001465 40 1 -0.000000786 -0.000000847 -0.000000813 41 1 -0.000000738 -0.000000206 -0.000000412 42 1 -0.000000610 0.000001166 0.000000433 43 1 0.000000067 0.000001878 0.000001102 44 1 0.000001103 0.000000643 0.000000887 45 1 0.000000972 0.000000139 0.000000468 46 1 -0.000001456 0.000000707 -0.000000172 47 1 -0.000001471 0.000001587 0.000000317 48 1 -0.000001370 0.000001386 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002950 RMS 0.000000900 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 0.000000342 RMS 0.000000054 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= -6.50D-11 DEPred=-3.28D-12 R= 1.98D+01 Trust test= 1.98D+01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00076 0.00328 0.00427 0.00728 Eigenvalues --- 0.00859 0.01088 0.01355 0.01526 0.01657 Eigenvalues --- 0.01813 0.01904 0.02017 0.02065 0.02111 Eigenvalues --- 0.02152 0.02170 0.02171 0.02208 0.02210 Eigenvalues --- 0.02219 0.02228 0.02241 0.02245 0.02257 Eigenvalues --- 0.02263 0.02281 0.02318 0.02452 0.02499 Eigenvalues --- 0.02631 0.03128 0.03415 0.04178 0.04465 Eigenvalues --- 0.04702 0.05056 0.05412 0.05524 0.05649 Eigenvalues --- 0.06025 0.06392 0.06983 0.07178 0.07537 Eigenvalues --- 0.08315 0.08568 0.09335 0.11219 0.12003 Eigenvalues --- 0.13813 0.14382 0.15255 0.15540 0.15850 Eigenvalues --- 0.15970 0.15995 0.16002 0.16007 0.16014 Eigenvalues --- 0.16038 0.16058 0.16105 0.16395 0.18183 Eigenvalues --- 0.19090 0.20089 0.20732 0.21326 0.21891 Eigenvalues --- 0.22224 0.22725 0.23003 0.23508 0.23792 Eigenvalues --- 0.24168 0.24433 0.24750 0.24895 0.25039 Eigenvalues --- 0.25097 0.25681 0.25862 0.27123 0.27213 Eigenvalues --- 0.27914 0.29498 0.30460 0.30618 0.32124 Eigenvalues --- 0.32517 0.33706 0.34237 0.34550 0.34603 Eigenvalues --- 0.34719 0.34902 0.35213 0.35310 0.35423 Eigenvalues --- 0.35496 0.35514 0.35543 0.35595 0.35781 Eigenvalues --- 0.35839 0.36008 0.36217 0.36358 0.36593 Eigenvalues --- 0.38817 0.39134 0.41473 0.41571 0.42695 Eigenvalues --- 0.43141 0.44593 0.45351 0.46106 0.46573 Eigenvalues --- 0.46841 0.47114 0.47442 0.47687 0.47851 Eigenvalues --- 0.48316 0.48553 0.49295 0.51927 0.52939 Eigenvalues --- 0.53445 0.53739 0.55558 0.59012 0.60762 Eigenvalues --- 0.67379 0.74011 1.27798 Eigenvalue 1 is 1.58D-07 Eigenvector: D63 D6 D5 D65 D67 1 -0.25248 0.24691 0.23347 -0.23065 -0.22446 D7 D19 D64 D18 D76 1 0.21348 -0.21057 -0.19878 -0.19118 0.18930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.36600711D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10679 0.02650 0.25060 0.29176 0.32435 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.004297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926066 6.673616 2 9 0 -2.014893 10.809261 2.836321 3 9 0 2.403620 9.481355 -0.007265 4 8 0 1.073347 8.394771 4.462056 5 7 0 1.118620 11.163856 5.087820 6 7 0 2.143128 10.900727 5.930172 7 7 0 2.713742 12.533315 4.472692 8 7 0 -0.509806 7.358236 6.485057 9 7 0 3.787462 4.284787 11.983445 10 6 0 3.070786 11.746453 5.522211 11 6 0 1.479500 12.132350 4.227435 12 6 0 -0.105672 10.394835 5.142200 13 6 0 -0.065301 9.168628 4.189073 14 6 0 -1.364246 8.316310 4.369031 15 6 0 -1.369508 7.100380 3.431369 16 6 0 -1.497248 7.857248 5.797584 17 6 0 -2.208352 7.236495 8.038567 18 6 0 -0.889730 7.008640 7.764389 19 6 0 2.997264 4.747734 11.272030 20 6 0 0.110879 6.432111 8.681608 21 6 0 -0.107470 6.402864 10.064216 22 6 0 0.833246 5.848477 10.917201 23 6 0 2.017925 5.320054 10.391927 24 6 0 2.251912 5.352304 9.013074 25 6 0 1.301911 5.905497 8.168721 26 6 0 0.057830 9.654016 2.747341 27 6 0 1.183292 9.331067 1.991481 28 6 0 1.306172 9.807590 0.696419 29 6 0 0.343043 10.607171 0.103600 30 6 0 -0.785411 10.935788 0.846429 31 6 0 -0.906477 10.458241 2.140019 32 1 0 4.037303 11.802105 6.002523 33 1 0 0.820287 12.509021 3.458625 34 1 0 0.916360 7.957476 5.317653 35 1 0 -2.220431 8.951934 4.132429 36 1 0 -2.756608 7.022890 8.943897 37 1 0 -1.010540 6.831334 10.484917 38 1 0 0.658952 5.831197 11.986853 39 1 0 3.171145 4.943713 8.609231 40 1 0 1.477222 5.927232 7.099647 41 1 0 1.959080 8.713579 2.423670 42 1 0 0.474340 10.962716 -0.911087 43 1 0 -1.570831 11.558037 0.434451 44 1 0 -0.945003 11.045716 4.894972 45 1 0 -0.214955 10.059212 6.173888 46 1 0 -0.487575 6.482528 3.612478 47 1 0 -2.263700 6.495433 3.598360 48 1 0 -1.361885 7.422255 2.387613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651717 4.243819 4.788019 0.000000 5 N 5.467722 3.874776 5.517421 2.839272 0.000000 6 N 5.980953 5.183572 6.110289 3.095095 1.352187 7 N 7.656849 5.292453 5.429609 4.451804 2.190482 8 N 2.553376 5.242913 7.426031 2.770074 4.368843 9 N 9.349628 12.645393 13.141403 8.990533 10.099206 10 C 7.258070 5.827217 6.012561 4.043200 2.083043 11 C 6.608461 3.987047 5.080794 3.766896 1.344796 12 C 4.095298 3.022242 5.800688 2.419284 1.446805 13 C 4.035222 2.884878 4.878793 1.403529 2.488042 14 C 2.848383 2.997891 5.891189 2.440629 3.845751 15 C 3.718427 3.811351 5.632916 2.950475 5.044448 16 C 1.733991 4.213243 7.179887 2.946273 4.275534 17 C 1.718385 6.313909 9.541756 4.990249 5.932944 18 C 2.539956 6.324284 8.795402 4.084169 5.335102 19 C 8.192654 11.533646 12.246717 7.961035 9.107161 20 C 3.986522 7.605638 9.489525 4.752158 6.026630 21 C 4.705035 8.677388 10.826700 6.061867 6.995346 22 C 6.079276 9.900600 11.619288 6.943354 7.894072 23 C 6.761465 10.172620 11.207515 6.746072 7.943068 24 C 6.292606 9.280964 9.921624 5.599767 7.103951 25 C 4.975589 7.967595 8.991511 4.470804 6.097203 26 C 5.263409 2.374592 3.622209 2.357376 2.980393 27 C 6.428861 3.623147 2.346651 2.644330 3.598697 28 C 7.598821 4.075782 1.343872 4.028683 4.599896 29 C 7.840699 3.615033 2.350686 4.942083 5.074827 30 C 6.919825 2.342500 3.607504 4.794215 4.654755 31 C 5.595999 1.355226 4.064711 3.683676 3.645332 32 H 8.055212 6.902148 6.646229 4.771583 3.124541 33 H 6.773026 3.363732 4.866836 4.242401 2.133717 34 H 4.137103 4.783506 5.734885 0.973612 3.220964 35 H 2.847015 2.274160 6.228900 3.356793 4.117600 36 H 2.454659 7.224211 10.620513 6.052893 6.858157 37 H 4.432945 8.679496 11.347466 6.562147 7.241045 38 H 6.778575 10.754664 12.658057 7.960289 8.731850 39 H 7.115231 9.727596 9.768485 5.788750 7.436624 40 H 4.914429 7.362406 7.999888 3.634385 5.621235 41 H 6.572391 4.511610 2.587768 2.245257 3.715902 42 H 8.874971 4.501433 2.594888 5.985300 6.036758 43 H 7.357879 2.554768 4.505993 5.763639 5.389098 44 H 4.133565 2.332085 6.139416 3.359860 2.075979 45 H 3.537305 3.865449 6.737767 2.713016 2.044066 46 H 4.210341 4.653572 5.518561 2.610542 5.164429 47 H 3.469073 4.387679 6.610608 3.935650 5.954222 48 H 4.613157 3.478443 4.914709 3.343569 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460404 6.420461 0.000000 9 N 9.116832 11.207252 7.625278 0.000000 10 C 1.319937 1.359456 5.744925 9.896345 0.000000 11 C 2.203772 1.320711 5.643258 11.272383 2.087475 12 C 2.435966 3.601449 3.344775 9.964528 3.472920 13 C 3.302840 4.373173 2.957473 9.972358 4.272878 14 C 4.627964 5.867185 2.474983 10.038554 5.724091 15 C 5.746761 6.875614 3.182858 10.375929 6.758242 16 C 4.746861 6.430660 1.302565 8.885691 6.005721 17 C 6.066903 8.062182 2.305054 7.760439 7.385193 18 C 5.264117 7.371724 1.379584 6.862648 6.569622 19 C 8.192943 10.340534 6.483006 1.159674 9.058029 20 C 5.627519 7.855862 2.463289 5.387986 6.854566 21 C 6.510476 8.763950 3.726257 4.831168 7.699680 22 C 7.218828 9.473913 4.871043 3.508475 8.300520 23 C 7.146107 9.356957 5.080083 2.595374 8.131498 24 C 6.348317 8.508542 4.247555 3.510072 7.330882 25 C 5.538147 7.718929 2.868360 4.832886 6.652045 26 C 4.004145 4.280312 4.423047 11.315671 4.599577 27 C 4.347230 4.330483 5.191423 11.492867 4.675765 28 C 5.411803 4.865293 6.542587 12.808400 5.491932 29 C 6.105359 5.330967 7.211513 13.891266 6.172510 30 C 5.867027 5.286392 6.683484 13.754276 6.114766 31 C 4.884787 4.780510 5.352265 12.531466 5.377484 32 H 2.098956 2.151015 6.376285 9.609574 1.080719 33 H 3.231882 2.148044 6.120378 12.211253 3.147164 34 H 3.246978 4.988271 1.938006 8.134165 4.363456 35 H 5.105910 6.106400 3.316771 10.932314 6.143111 36 H 6.937404 8.959977 3.347607 7.717571 8.244908 37 H 6.873957 9.084586 4.065371 5.634830 8.089751 38 H 8.036561 10.276340 5.828173 3.489838 9.088389 39 H 6.612125 8.655763 4.887886 3.492757 7.471080 40 H 5.152355 7.215969 2.524633 5.646797 6.236272 41 H 4.136792 4.399818 4.942390 10.693291 4.476067 42 H 7.042125 6.038773 8.286361 14.894311 6.981626 43 H 6.665471 5.967925 7.441367 14.662562 6.889515 44 H 3.260248 3.972113 4.039217 10.879009 4.124442 45 H 2.515572 4.194344 2.734783 9.116703 3.750675 46 H 5.640282 6.899306 3.003176 9.652932 6.634600 47 H 6.653127 7.873716 3.486201 10.574175 7.728594 48 H 6.077385 6.861576 4.185592 11.333114 6.940675 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761208 2.549914 1.563998 0.000000 15 C 5.837062 3.921435 2.559828 1.535487 0.000000 16 C 5.440854 2.967383 2.521408 1.506384 2.487597 17 C 7.217643 4.773397 4.810864 3.917143 4.684919 18 C 6.661509 4.353956 4.257713 3.669281 4.360466 19 C 10.318065 8.893412 8.893362 8.911166 9.277909 20 C 7.362439 5.317658 5.263311 4.931989 5.495738 21 C 8.331476 6.337356 6.493731 6.138069 6.787778 22 C 9.200960 7.409559 7.556355 7.334691 7.902978 23 C 9.203165 7.604124 7.591229 7.529403 7.943150 24 C 8.334746 6.780044 6.573036 6.590073 6.879382 25 C 7.371497 5.594217 5.324931 5.230492 5.568368 26 C 3.217758 2.512150 1.526222 2.538038 3.004371 27 C 3.596446 3.566520 2.532742 3.629384 3.683209 28 C 4.231150 4.701397 3.806290 4.779448 4.687025 29 C 4.541335 5.062995 4.350544 5.133885 5.128787 30 C 4.241790 4.382730 3.848984 4.427803 4.661913 31 C 3.585085 3.107796 2.563065 3.125047 3.627287 32 H 3.130872 4.459239 5.201458 6.632933 7.612533 33 H 1.080514 2.856853 3.532144 4.814546 5.835181 34 H 4.351469 2.648783 1.924641 2.495959 3.085106 35 H 4.879914 2.752054 2.166737 1.092269 2.154949 36 H 8.142248 5.731524 5.869896 4.953888 5.684893 37 H 8.570714 6.485518 6.781893 6.303517 7.067799 38 H 10.029277 8.262004 8.512835 8.264401 8.883793 39 H 8.587101 7.243795 6.918258 7.065654 7.216578 40 H 6.837624 5.128024 4.621414 4.608459 4.789197 41 H 3.895070 3.805290 2.724304 3.871272 3.833714 42 H 5.364961 6.107470 5.433378 6.185751 6.097077 43 H 4.901131 5.065830 4.698200 5.102195 5.375198 44 H 2.739451 1.090524 2.189892 2.811056 4.229422 45 H 3.310250 1.090397 2.180602 2.759726 4.196318 46 H 6.013987 4.218061 2.779552 2.168796 1.091947 47 H 6.795743 4.716552 3.511107 2.172221 1.092441 48 H 5.800294 4.242882 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750362 10.265583 6.752705 27 C 4.883018 7.242772 6.558777 10.508379 7.369656 28 C 6.138801 8.536366 7.912794 11.845061 8.751333 29 C 6.585605 8.990816 8.553177 12.888433 9.542916 30 C 5.873505 8.211966 7.955598 12.700149 9.081656 31 C 4.526805 6.845977 6.597997 11.456121 7.748363 32 H 6.799644 7.999905 7.096276 8.866427 7.171551 33 H 5.699184 7.612362 7.191519 11.226134 8.044355 34 H 2.462902 4.205593 3.185713 7.077231 3.780440 35 H 2.119923 4.266239 4.328774 9.791503 5.699082 36 H 3.490190 1.079737 2.208319 6.610868 2.939437 37 H 4.822911 2.753822 2.728975 4.585131 2.160759 38 H 6.860112 5.077918 4.649085 2.674428 3.403840 39 H 6.179639 5.875499 4.633399 2.675656 3.403791 40 H 3.777274 4.022338 2.685850 4.594619 2.150442 41 H 4.905385 7.146771 6.288546 9.751883 6.912506 42 H 7.650972 10.058722 9.631163 13.907534 10.615003 43 H 6.516476 8.769535 8.653838 13.590468 9.854891 44 H 3.359466 5.097882 4.953240 9.791471 6.061258 45 H 2.575757 3.926626 3.505853 8.032509 4.421616 46 H 2.771999 4.808306 4.204389 8.591993 5.104583 47 H 2.697884 4.501964 4.416670 9.466647 5.610887 48 H 3.440268 5.717018 5.413292 10.251248 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045994 9.003605 7.910635 6.707495 27 C 8.683864 9.587463 9.346247 8.140963 7.064481 28 C 10.067084 10.970990 10.707355 9.482128 8.429806 29 C 10.820953 11.824526 11.687964 10.518371 9.384632 30 C 10.294397 11.398299 11.424171 10.348658 9.125606 31 C 8.937416 10.065559 10.151211 9.126057 7.870813 32 H 7.926431 8.358572 8.084661 7.338323 6.851625 33 H 9.043214 9.999668 10.059138 9.171699 8.125484 34 H 5.098520 5.984122 5.823890 4.714526 3.533815 35 H 6.793266 8.061607 8.386628 7.535243 6.162736 36 H 2.942359 4.261481 5.271869 5.280238 4.280308 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245482 9.034178 8.660981 7.402984 6.428281 42 H 11.899078 12.891573 12.727153 11.538002 10.426085 43 H 11.020418 12.176482 12.285884 11.256877 10.001139 44 H 6.998473 8.151116 8.472229 7.719713 6.495221 45 H 5.339952 6.428688 6.725863 6.025064 4.851143 46 H 6.463416 7.450205 7.320506 6.160246 4.928952 47 H 6.816538 7.973397 8.115811 7.142593 5.826646 48 H 7.844931 8.947024 8.939318 7.825660 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571958 5.508164 6.292211 7.062062 7.112972 33 H 3.039460 3.519045 3.894046 3.885999 3.446287 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757147 4.038902 4.997523 5.053976 4.097896 36 H 7.296656 8.317847 9.606332 10.030242 9.206811 37 H 8.305362 9.121405 10.489993 11.129280 10.478438 38 H 10.017179 10.603372 11.987681 12.810988 12.339047 39 H 8.138885 8.185051 9.473543 10.602767 10.574516 40 H 5.903064 6.145393 7.489176 8.493106 8.325135 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987471 4.922255 4.980826 4.053178 45 H 3.461188 4.469656 5.690326 6.120458 5.429145 46 H 3.332306 3.678805 4.772522 5.478579 5.250834 47 H 4.011282 4.743905 5.668830 5.992900 5.429108 48 H 2.669410 3.205996 3.958344 4.274013 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987663 4.161771 0.000000 34 H 4.435530 4.999051 4.917497 0.000000 35 H 2.822257 7.126006 4.727880 3.497594 0.000000 36 H 7.843301 8.811913 8.542834 5.245358 5.211422 37 H 9.099594 8.383385 9.217203 5.628655 6.805504 38 H 10.991826 9.103692 10.832822 7.004680 8.928707 39 H 9.428029 7.388010 9.449294 5.000130 8.073207 40 H 7.128112 6.501679 7.550401 2.758978 5.623686 41 H 3.366856 5.163932 4.095529 3.167664 4.521613 42 H 3.386798 7.822870 4.648131 6.929940 6.061526 43 H 2.135388 7.906590 3.970824 6.557121 4.570426 44 H 2.817158 5.159668 2.705661 3.630504 2.567510 45 H 4.112119 4.598777 3.800782 2.535805 3.068477 46 H 4.260271 7.381378 6.168694 2.655960 3.061226 47 H 4.435388 8.581574 6.759715 3.899529 2.514260 48 H 3.079921 7.835936 5.637742 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222499 8.794611 10.072384 7.344532 5.464492 42 H 11.094231 12.212375 13.882487 11.581780 9.514922 43 H 9.715158 11.120590 13.085359 11.535278 9.242372 44 H 5.988225 7.000914 8.947550 8.244564 6.076730 45 H 4.832411 5.443999 7.240883 6.600371 4.560017 46 H 5.819323 6.901128 8.477553 6.381357 4.040931 47 H 5.394065 7.007704 8.907857 7.553424 5.155227 48 H 6.714879 8.126436 9.937839 8.087030 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469887 5.977604 4.533253 0.000000 45 H 4.538865 7.175536 6.084900 1.772508 0.000000 46 H 3.518092 6.438945 6.085564 4.762007 4.407698 47 H 4.912427 6.912930 6.010021 4.911745 4.850899 48 H 3.563373 5.175714 4.578558 4.426071 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5417872978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993337082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3625 148. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2209 1158. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 2 cycles NFock= 2 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 0.000000054 0.000001359 0.000000777 2 9 0.000000340 0.000001631 0.000001104 3 9 -0.000001084 0.000000095 -0.000000346 4 8 -0.000000361 -0.000000186 -0.000000122 5 7 0.000001186 -0.000000237 0.000000276 6 7 0.000001235 -0.000000905 0.000000076 7 7 0.000001544 -0.000001054 0.000000000 8 7 -0.000000278 0.000000153 -0.000000012 9 7 -0.000000122 -0.000002926 -0.000001742 10 6 0.000001521 -0.000001327 -0.000000104 11 6 0.000001418 -0.000000212 0.000000356 12 6 0.000000814 0.000000258 0.000000435 13 6 -0.000000046 0.000000372 0.000000190 14 6 -0.000000400 0.000001036 0.000000459 15 6 -0.000001211 0.000001196 0.000000188 16 6 -0.000000257 0.000000826 0.000000301 17 6 0.000000157 0.000000737 0.000000456 18 6 -0.000000076 0.000000092 0.000000133 19 6 -0.000000477 -0.000002233 -0.000001667 20 6 -0.000000101 -0.000000502 -0.000000334 21 6 0.000000296 -0.000000711 -0.000000289 22 6 0.000000389 -0.000001367 -0.000000725 23 6 -0.000000081 -0.000001778 -0.000001026 24 6 -0.000000523 -0.000001592 -0.000000952 25 6 -0.000000473 -0.000000972 -0.000000716 26 6 -0.000000296 0.000000659 0.000000287 27 6 -0.000000555 0.000000282 -0.000000066 28 6 -0.000000641 0.000000450 -0.000000087 29 6 -0.000000525 0.000001025 0.000000414 30 6 -0.000000151 0.000001396 0.000000791 31 6 0.000000056 0.000001209 0.000000672 32 1 0.000001711 -0.000001859 -0.000000382 33 1 0.000001353 0.000000144 0.000000658 34 1 -0.000000303 -0.000000218 -0.000000300 35 1 -0.000000162 0.000001472 0.000000787 36 1 0.000000257 0.000000816 0.000000555 37 1 0.000000574 -0.000000333 0.000000046 38 1 0.000000515 -0.000001420 -0.000000628 39 1 -0.000000848 -0.000001924 -0.000001466 40 1 -0.000000767 -0.000000838 -0.000000830 41 1 -0.000000735 -0.000000171 -0.000000412 42 1 -0.000000602 0.000001151 0.000000429 43 1 0.000000051 0.000001848 0.000001104 44 1 0.000001016 0.000000739 0.000000811 45 1 0.000000907 0.000000098 0.000000478 46 1 -0.000001474 0.000000742 -0.000000168 47 1 -0.000001472 0.000001587 0.000000335 48 1 -0.000001372 0.000001391 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000000897 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 0.000000297 RMS 0.000000048 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 24 26 27 28 29 DE= 1.13D-10 DEPred=-3.00D-12 R=-3.75D+01 Trust test=-3.75D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00123 0.00238 0.00291 0.00633 Eigenvalues --- 0.01000 0.01279 0.01412 0.01655 0.01761 Eigenvalues --- 0.01882 0.01996 0.02085 0.02089 0.02123 Eigenvalues --- 0.02154 0.02164 0.02176 0.02188 0.02211 Eigenvalues --- 0.02217 0.02226 0.02244 0.02250 0.02259 Eigenvalues --- 0.02271 0.02303 0.02348 0.02466 0.02738 Eigenvalues --- 0.03033 0.03452 0.04076 0.04433 0.04683 Eigenvalues --- 0.05063 0.05186 0.05478 0.05601 0.05865 Eigenvalues --- 0.06205 0.06235 0.06680 0.06901 0.07256 Eigenvalues --- 0.07748 0.09055 0.09435 0.10991 0.12126 Eigenvalues --- 0.13074 0.13794 0.14687 0.15140 0.15905 Eigenvalues --- 0.15966 0.15993 0.16001 0.16008 0.16011 Eigenvalues --- 0.16020 0.16036 0.16189 0.16381 0.18355 Eigenvalues --- 0.18531 0.19363 0.20075 0.21179 0.21496 Eigenvalues --- 0.21906 0.22334 0.22879 0.23097 0.23538 Eigenvalues --- 0.24147 0.24435 0.24833 0.24930 0.25129 Eigenvalues --- 0.25342 0.25666 0.26067 0.26918 0.27666 Eigenvalues --- 0.27812 0.28542 0.30099 0.30663 0.31567 Eigenvalues --- 0.32667 0.33353 0.33898 0.34449 0.34586 Eigenvalues --- 0.34615 0.34731 0.35149 0.35354 0.35474 Eigenvalues --- 0.35511 0.35516 0.35520 0.35580 0.35666 Eigenvalues --- 0.35788 0.35955 0.36139 0.36386 0.37044 Eigenvalues --- 0.38645 0.39542 0.41352 0.42203 0.42867 Eigenvalues --- 0.43492 0.44925 0.45505 0.46018 0.46447 Eigenvalues --- 0.46593 0.46971 0.47266 0.47711 0.47978 Eigenvalues --- 0.48285 0.48789 0.49284 0.51512 0.52685 Eigenvalues --- 0.53300 0.54064 0.55583 0.59100 0.61035 Eigenvalues --- 0.67162 0.68403 1.25951 Eigenvalue 1 is 5.64D-07 Eigenvector: D65 D66 D67 D68 D63 1 -0.27441 -0.27253 -0.24872 -0.24683 -0.24158 D64 D73 D74 D44 D75 1 -0.23970 0.21767 0.20149 0.18444 0.18050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.73092465D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10535 0.14132 0.12846 0.43531 0.18955 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 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 0.000004 0.000004 NO Predicted change in Energy=-1.994568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926065 6.673616 2 9 0 -2.014894 10.809259 2.836319 3 9 0 2.403625 9.481360 -0.007260 4 8 0 1.073344 8.394769 4.462058 5 7 0 1.118620 11.163854 5.087822 6 7 0 2.143128 10.900722 5.930173 7 7 0 2.713745 12.533307 4.472692 8 7 0 -0.509809 7.358233 6.485055 9 7 0 3.787468 4.284799 11.983444 10 6 0 3.070788 11.746445 5.522211 11 6 0 1.479502 12.132345 4.227436 12 6 0 -0.105675 10.394834 5.142201 13 6 0 -0.065303 9.168627 4.189073 14 6 0 -1.364249 8.316310 4.369031 15 6 0 -1.369513 7.100382 3.431367 16 6 0 -1.497252 7.857246 5.797583 17 6 0 -2.208354 7.236492 8.038566 18 6 0 -0.889732 7.008637 7.764388 19 6 0 2.997268 4.747743 11.272028 20 6 0 0.110878 6.432110 8.681607 21 6 0 -0.107470 6.402863 10.064215 22 6 0 0.833248 5.848480 10.917200 23 6 0 2.017929 5.320060 10.391926 24 6 0 2.251915 5.352308 9.013073 25 6 0 1.301912 5.905498 8.168719 26 6 0 0.057829 9.654015 2.747342 27 6 0 1.183293 9.331068 1.991483 28 6 0 1.306175 9.807592 0.696422 29 6 0 0.343047 10.607173 0.103603 30 6 0 -0.785409 10.935789 0.846430 31 6 0 -0.906476 10.458241 2.140019 32 1 0 4.037306 11.802094 6.002523 33 1 0 0.820291 12.509017 3.458625 34 1 0 0.916355 7.957473 5.317654 35 1 0 -2.220434 8.951937 4.132431 36 1 0 -2.756609 7.022888 8.943896 37 1 0 -1.010540 6.831331 10.484916 38 1 0 0.658955 5.831200 11.986852 39 1 0 3.171149 4.943720 8.609230 40 1 0 1.477224 5.927232 7.099645 41 1 0 1.959081 8.713580 2.423673 42 1 0 0.474344 10.962720 -0.911084 43 1 0 -1.570829 11.558037 0.434450 44 1 0 -0.945003 11.045717 4.894971 45 1 0 -0.214960 10.059211 6.173889 46 1 0 -0.487580 6.482530 3.612475 47 1 0 -2.263705 6.495435 3.598358 48 1 0 -1.361891 7.422257 2.387611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727361 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467722 3.874779 5.517417 2.839271 0.000000 6 N 5.980952 5.183574 6.110283 3.095093 1.352187 7 N 7.656849 5.292455 5.429597 4.451800 2.190482 8 N 2.553376 5.242913 7.426030 2.770072 4.368843 9 N 9.349628 12.645389 13.141394 8.990527 10.099195 10 C 7.258069 5.827220 6.012551 4.043196 2.083043 11 C 6.608462 3.987050 5.080785 3.766894 1.344796 12 C 4.095299 3.022243 5.800686 2.419285 1.446805 13 C 4.035222 2.884878 4.878793 1.403529 2.488042 14 C 2.848383 2.997889 5.891191 2.440629 3.845751 15 C 3.718427 3.811347 5.632920 2.950477 5.044448 16 C 1.733991 4.213243 7.179887 2.946272 4.275535 17 C 1.718385 6.313910 9.541755 4.990246 5.932943 18 C 2.539957 6.324285 8.795401 4.084167 5.335102 19 C 8.192654 11.533644 12.246709 7.961029 9.107151 20 C 3.986523 7.605638 9.489522 4.752154 6.026627 21 C 4.705036 8.677388 10.826696 6.061863 6.995342 22 C 6.079276 9.900599 11.619282 6.943349 7.894066 23 C 6.761466 10.172618 11.207509 6.746067 7.943060 24 C 6.292608 9.280962 9.921618 5.599763 7.103944 25 C 4.975591 7.967594 8.991507 4.470800 6.097198 26 C 5.263409 2.374592 3.622209 2.357376 2.980393 27 C 6.428861 3.623148 2.346651 2.644330 3.598695 28 C 7.598823 4.075782 1.343872 4.028683 4.599893 29 C 7.840700 3.615033 2.350686 4.942084 5.074825 30 C 6.919826 2.342499 3.607503 4.794216 4.654755 31 C 5.596000 1.355226 4.064710 3.683676 3.645332 32 H 8.055211 6.902151 6.646218 4.771579 3.124541 33 H 6.773027 3.363735 4.866827 4.242399 2.133717 34 H 4.137100 4.783506 5.734886 0.973611 3.220965 35 H 2.847015 2.274159 6.228904 3.356793 4.117600 36 H 2.454659 7.224212 10.620513 6.052890 6.858156 37 H 4.432946 8.679497 11.347464 6.562144 7.241042 38 H 6.778576 10.754663 12.658051 7.960284 8.731844 39 H 7.115233 9.727594 9.768479 5.788745 7.436616 40 H 4.914431 7.362406 7.999884 3.634381 5.621231 41 H 6.572391 4.511610 2.587768 2.245257 3.715899 42 H 8.874973 4.501432 2.594889 5.985301 6.036757 43 H 7.357880 2.554768 4.505993 5.763639 5.389099 44 H 4.133568 2.332086 6.139412 3.359860 2.075979 45 H 3.537304 3.865450 6.737766 2.713017 2.044067 46 H 4.210340 4.653568 5.518563 2.610543 5.164429 47 H 3.469072 4.387675 6.610613 3.935651 5.954223 48 H 4.613157 3.478439 4.914715 3.343573 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460403 6.420459 0.000000 9 N 9.116818 11.207237 7.625278 0.000000 10 C 1.319937 1.359456 5.744923 9.896329 0.000000 11 C 2.203772 1.320710 5.643257 11.272371 2.087475 12 C 2.435967 3.601449 3.344776 9.964522 3.472920 13 C 3.302839 4.373170 2.957473 9.972354 4.272876 14 C 4.627962 5.867183 2.474983 10.038553 5.724089 15 C 5.746761 6.875611 3.182859 10.375933 6.758240 16 C 4.746860 6.430658 1.302565 8.885691 6.005720 17 C 6.066901 8.062181 2.305053 7.760440 7.385192 18 C 5.264115 7.371722 1.379584 6.862647 6.569619 19 C 8.192931 10.340520 6.483006 1.159674 9.058015 20 C 5.627514 7.855857 2.463290 5.387985 6.854561 21 C 6.510470 8.763944 3.726257 4.831167 7.699675 22 C 7.218820 9.473904 4.871043 3.508474 8.300510 23 C 7.146097 9.356945 5.080083 2.595373 8.131486 24 C 6.348307 8.508530 4.247556 3.510071 7.330870 25 C 5.538139 7.718921 2.868361 4.832885 6.652036 26 C 4.004143 4.280309 4.423046 11.315665 4.599574 27 C 4.347226 4.330475 5.191422 11.492860 4.675759 28 C 5.411799 4.865284 6.542586 12.808392 5.491926 29 C 6.105357 5.330961 7.211512 13.891259 6.172506 30 C 5.867026 5.286390 6.683484 13.754270 6.114764 31 C 4.884787 4.780509 5.352264 12.531461 5.377483 32 H 2.098956 2.151015 6.376283 9.609556 1.080719 33 H 3.231882 2.148043 6.120377 12.211242 3.147164 34 H 3.246977 4.988269 1.938004 8.134161 4.363454 35 H 5.105909 6.106399 3.316771 10.932313 6.143109 36 H 6.937401 8.959975 3.347606 7.717573 8.244906 37 H 6.873954 9.084584 4.065371 5.634828 8.089748 38 H 8.036552 10.276331 5.828173 3.489837 9.088379 39 H 6.612113 8.655749 4.887887 3.492756 7.471066 40 H 5.152348 7.215961 2.524635 5.646796 6.236264 41 H 4.136786 4.399808 4.942389 10.693283 4.476058 42 H 7.042123 6.038767 8.286360 14.894303 6.981621 43 H 6.665471 5.967925 7.441367 14.662557 6.889515 44 H 3.260248 3.972113 4.039220 10.879005 4.124443 45 H 2.515574 4.194345 2.734784 9.116699 3.750677 46 H 5.640281 6.899302 3.003176 9.652936 6.634597 47 H 6.653126 7.873714 3.486200 10.574179 7.728592 48 H 6.077386 6.861575 4.185593 11.333117 6.940675 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761207 2.549914 1.563998 0.000000 15 C 5.837060 3.921435 2.559828 1.535488 0.000000 16 C 5.440854 2.967383 2.521408 1.506383 2.487597 17 C 7.217643 4.773397 4.810863 3.917143 4.684918 18 C 6.661508 4.353957 4.257713 3.669281 4.360468 19 C 10.318055 8.893406 8.893358 8.911166 9.277913 20 C 7.362435 5.317657 5.263309 4.931990 5.495740 21 C 8.331473 6.337354 6.493729 6.138069 6.787780 22 C 9.200953 7.409556 7.556352 7.334691 7.902981 23 C 9.203156 7.604120 7.591226 7.529403 7.943154 24 C 8.334737 6.780040 6.573033 6.590074 6.879386 25 C 7.371491 5.594216 5.324929 5.230493 5.568372 26 C 3.217756 2.512150 1.526222 2.538038 3.004370 27 C 3.596440 3.566519 2.532742 3.629385 3.683211 28 C 4.231144 4.701395 3.806290 4.779450 4.687027 29 C 4.541330 5.062994 4.350544 5.133886 5.128787 30 C 4.241788 4.382729 3.848984 4.427803 4.661912 31 C 3.585084 3.107796 2.563064 3.125047 3.627285 32 H 3.130872 4.459240 5.201456 6.632931 7.612531 33 H 1.080514 2.856853 3.532143 4.814545 5.835179 34 H 4.351468 2.648784 1.924641 2.495958 3.085106 35 H 4.879913 2.752053 2.166737 1.092269 2.154950 36 H 8.142247 5.731523 5.869894 4.953887 5.684893 37 H 8.570713 6.485518 6.781892 6.303517 7.067800 38 H 10.029270 8.262001 8.512832 8.264401 8.883795 39 H 8.587091 7.243791 6.918255 7.065656 7.216583 40 H 6.837618 5.128023 4.621413 4.608462 4.789202 41 H 3.895062 3.805288 2.724305 3.871274 3.833718 42 H 5.364956 6.107469 5.433378 6.185752 6.097077 43 H 4.901132 5.065830 4.698200 5.102195 5.375195 44 H 2.739451 1.090525 2.189892 2.811056 4.229422 45 H 3.310251 1.090397 2.180603 2.759725 4.196318 46 H 6.013984 4.218061 2.779551 2.168796 1.091947 47 H 6.795742 4.716552 3.511107 2.172222 1.092441 48 H 5.800294 4.242883 2.824220 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596483 2.537591 1.474753 4.228312 0.000000 21 C 4.717083 3.035112 2.503617 3.719897 1.400049 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316787 5.203122 4.267287 1.435700 2.792613 24 C 5.538081 4.939009 3.764650 2.454369 2.420719 25 C 4.155349 3.756387 2.486705 3.720908 1.399619 26 C 3.866604 6.243161 5.750361 10.265578 6.752703 27 C 4.883018 7.242771 6.558776 10.508372 7.369653 28 C 6.138802 8.536366 7.912793 11.845054 8.751331 29 C 6.585606 8.990816 8.553177 12.888427 9.542914 30 C 5.873505 8.211966 7.955598 12.700144 9.081654 31 C 4.526805 6.845978 6.597998 11.456116 7.748362 32 H 6.799643 7.999904 7.096274 8.866411 7.171545 33 H 5.699184 7.612363 7.191519 11.226125 8.044352 34 H 2.462900 4.205589 3.185710 7.077226 3.780437 35 H 2.119922 4.266238 4.328775 9.791502 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939439 37 H 4.822912 2.753823 2.728975 4.585130 2.160759 38 H 6.860112 5.077919 4.649084 2.674428 3.403840 39 H 6.179641 5.875500 4.633400 2.675656 3.403792 40 H 3.777278 4.022340 2.685852 4.594617 2.150443 41 H 4.905386 7.146770 6.288545 9.751876 6.912503 42 H 7.650972 10.058722 9.631163 13.907527 10.615002 43 H 6.516476 8.769536 8.653838 13.590464 9.854890 44 H 3.359469 5.097886 4.953244 9.791468 6.061260 45 H 2.575758 3.926625 3.505854 8.032505 4.421616 46 H 2.771999 4.808305 4.204390 8.591997 5.104585 47 H 2.697883 4.501963 4.416671 9.466651 5.610889 48 H 3.440268 5.717018 5.413293 10.251252 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788734 2.407917 1.386167 0.000000 26 C 8.008368 9.045991 9.003601 7.910631 6.707493 27 C 8.683861 9.587458 9.346242 8.140959 7.064477 28 C 10.067081 10.970985 10.707349 9.482123 8.429803 29 C 10.820951 11.824522 11.687959 10.518367 9.384629 30 C 10.294395 11.398296 11.424167 10.348654 9.125604 31 C 8.937415 10.065557 10.151208 9.126054 7.870811 32 H 7.926424 8.358561 8.084647 7.338308 6.851615 33 H 9.043211 9.999662 10.059130 9.171691 8.125479 34 H 5.098516 5.984118 5.823886 4.714523 3.533812 35 H 6.793265 8.061607 8.386628 7.535244 6.162737 36 H 2.942361 4.261483 5.271871 5.280240 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391184 2.142870 1.083571 41 H 8.245479 9.034173 8.660975 7.402979 6.428277 42 H 11.899075 12.891569 12.727148 11.537997 10.426082 43 H 11.020418 12.176480 12.285880 11.256874 10.001137 44 H 6.998474 8.151116 8.472227 7.719712 6.495221 45 H 5.339951 6.428685 6.725859 6.025062 4.851142 46 H 6.463418 7.450208 7.320510 6.160251 4.928956 47 H 6.816540 7.973400 8.115815 7.142598 5.826650 48 H 7.844933 8.947026 8.939321 7.825665 6.543517 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571955 5.508157 6.292203 7.062056 7.112970 33 H 3.039458 3.519039 3.894039 3.885994 3.446285 34 H 3.197160 3.608522 4.993064 5.876728 5.635442 35 H 2.757149 4.038905 4.997526 5.053978 4.097898 36 H 7.296655 8.317846 9.606332 10.030241 9.206811 37 H 8.305361 9.121403 10.489991 11.129279 10.478438 38 H 10.017176 10.603367 11.987676 12.810984 12.339044 39 H 8.138881 8.185045 9.473538 10.602762 10.574512 40 H 5.903062 6.145390 7.489173 8.493104 8.325133 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987468 4.922252 4.980823 4.053176 45 H 3.461188 4.469655 5.690325 6.120458 5.429145 46 H 3.332304 3.678805 4.772522 5.478578 5.250831 47 H 4.011282 4.743908 5.668833 5.992901 5.429108 48 H 2.669412 3.206001 3.958349 4.274015 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416062 0.000000 33 H 2.987663 4.161771 0.000000 34 H 4.435530 4.999049 4.917496 0.000000 35 H 2.822258 7.126005 4.727879 3.497593 0.000000 36 H 7.843302 8.811910 8.542834 5.245355 5.211421 37 H 9.099594 8.383381 9.217202 5.628651 6.805504 38 H 10.991824 9.103682 10.832816 7.004676 8.928706 39 H 9.428025 7.387994 9.449285 5.000127 8.073208 40 H 7.128111 6.501669 7.550396 2.758975 5.623688 41 H 3.366856 5.163923 4.095523 3.167665 4.521616 42 H 3.386797 7.822865 4.648126 6.929940 6.061528 43 H 2.135388 7.906590 3.970825 6.557120 4.570427 44 H 2.817156 5.159669 2.705660 3.630505 2.567510 45 H 4.112119 4.598779 3.800782 2.535807 3.068474 46 H 4.260268 7.381374 6.168691 2.655961 3.061226 47 H 4.435387 8.581572 6.759714 3.899528 2.514261 48 H 3.079920 7.835936 5.637741 3.749936 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727132 2.458309 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746268 4.297258 4.956165 2.472959 0.000000 41 H 8.222498 8.794609 10.072379 7.344527 5.464489 42 H 11.094231 12.212374 13.882483 11.581775 9.514919 43 H 9.715159 11.120591 13.085357 11.535275 9.242370 44 H 5.988227 7.000916 8.947549 8.244562 6.076731 45 H 4.832409 5.443998 7.240880 6.600369 4.560018 46 H 5.819323 6.901130 8.477556 6.381363 4.040936 47 H 5.394064 7.007705 8.907860 7.553429 5.155232 48 H 6.714879 8.126437 9.937841 8.087035 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469885 5.977601 4.533252 0.000000 45 H 4.538864 7.175536 6.084900 1.772509 0.000000 46 H 3.518095 6.438944 6.085560 4.762007 4.407699 47 H 4.912431 6.912932 6.010019 4.911746 4.850899 48 H 3.563380 5.175716 4.578556 4.426072 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5422103851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4997567819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2278 256. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3108 1485. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 -0.000000067 0.000001256 0.000000934 2 9 0.000000421 0.000001678 0.000001122 3 9 -0.000000996 0.000000001 -0.000000455 4 8 -0.000000392 -0.000000042 -0.000000440 5 7 0.000001128 -0.000000767 0.000000226 6 7 0.000001120 -0.000000690 -0.000000033 7 7 0.000001943 -0.000000768 0.000000020 8 7 -0.000000325 0.000000384 -0.000000139 9 7 -0.000000032 -0.000003090 -0.000001554 10 6 0.000001489 -0.000001402 -0.000000051 11 6 0.000001114 -0.000000240 0.000000513 12 6 0.000001106 0.000000258 0.000000430 13 6 -0.000000119 0.000000475 0.000000382 14 6 -0.000000645 0.000000868 0.000000213 15 6 -0.000001243 0.000001135 0.000000271 16 6 0.000000369 0.000000516 0.000000647 17 6 -0.000000085 0.000000813 0.000000627 18 6 0.000000023 0.000000296 -0.000000405 19 6 -0.000000478 -0.000002089 -0.000001782 20 6 -0.000000182 -0.000000485 -0.000000440 21 6 0.000000155 -0.000000490 -0.000000230 22 6 0.000000449 -0.000001502 -0.000000453 23 6 -0.000000052 -0.000001897 -0.000000933 24 6 -0.000000486 -0.000001627 -0.000001050 25 6 -0.000000457 -0.000000965 -0.000000912 26 6 -0.000000098 0.000000724 0.000000238 27 6 -0.000000640 0.000000388 -0.000000164 28 6 -0.000000791 0.000000490 0.000000034 29 6 -0.000000521 0.000000956 0.000000503 30 6 -0.000000099 0.000001460 0.000000579 31 6 -0.000000122 0.000001101 0.000000812 32 1 0.000001669 -0.000001838 -0.000000361 33 1 0.000001301 0.000000177 0.000000599 34 1 -0.000000316 -0.000000315 -0.000000103 35 1 -0.000000001 0.000001383 0.000000756 36 1 0.000000170 0.000000716 0.000000705 37 1 0.000000544 -0.000000328 -0.000000028 38 1 0.000000516 -0.000001400 -0.000000723 39 1 -0.000000924 -0.000001904 -0.000001453 40 1 -0.000000867 -0.000000804 -0.000000809 41 1 -0.000000747 -0.000000222 -0.000000383 42 1 -0.000000568 0.000001151 0.000000399 43 1 0.000000055 0.000001875 0.000001159 44 1 0.000001011 0.000000667 0.000000909 45 1 0.000000926 0.000000219 0.000000311 46 1 -0.000001457 0.000000737 -0.000000180 47 1 -0.000001442 0.000001647 0.000000335 48 1 -0.000001360 0.000001493 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000906 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 0.000000593 RMS 0.000000105 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= -7.19D-11 DEPred=-1.99D-12 R= 3.60D+01 Trust test= 3.60D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00104 0.00315 0.00479 0.00715 Eigenvalues --- 0.00999 0.01076 0.01293 0.01637 0.01716 Eigenvalues --- 0.01830 0.01955 0.02053 0.02082 0.02125 Eigenvalues --- 0.02157 0.02166 0.02184 0.02198 0.02208 Eigenvalues --- 0.02213 0.02243 0.02249 0.02251 0.02257 Eigenvalues --- 0.02273 0.02314 0.02358 0.02436 0.02511 Eigenvalues --- 0.02828 0.03538 0.03733 0.04375 0.04887 Eigenvalues --- 0.05002 0.05169 0.05380 0.05570 0.05619 Eigenvalues --- 0.05772 0.06408 0.06642 0.07168 0.07304 Eigenvalues --- 0.07888 0.08357 0.09491 0.11200 0.11620 Eigenvalues --- 0.13811 0.14092 0.14496 0.15153 0.15957 Eigenvalues --- 0.15983 0.15992 0.16002 0.16009 0.16017 Eigenvalues --- 0.16026 0.16055 0.16124 0.16514 0.18377 Eigenvalues --- 0.18509 0.19446 0.20173 0.21415 0.21752 Eigenvalues --- 0.22075 0.22831 0.23139 0.23631 0.24151 Eigenvalues --- 0.24345 0.24829 0.24859 0.24897 0.25083 Eigenvalues --- 0.25356 0.25735 0.26733 0.27085 0.27186 Eigenvalues --- 0.28004 0.29098 0.30347 0.30857 0.31532 Eigenvalues --- 0.33093 0.33670 0.33903 0.34509 0.34572 Eigenvalues --- 0.34718 0.34991 0.35036 0.35170 0.35340 Eigenvalues --- 0.35507 0.35523 0.35534 0.35595 0.35622 Eigenvalues --- 0.35686 0.36034 0.36153 0.36383 0.37107 Eigenvalues --- 0.37742 0.38919 0.40799 0.41732 0.42031 Eigenvalues --- 0.42753 0.43969 0.45288 0.45887 0.46314 Eigenvalues --- 0.46598 0.46777 0.47155 0.47421 0.47741 Eigenvalues --- 0.48026 0.48642 0.49199 0.49646 0.52311 Eigenvalues --- 0.53016 0.53634 0.54146 0.55678 0.59664 Eigenvalues --- 0.63237 0.67645 1.25305 Eigenvalue 1 is 9.01D-07 Eigenvector: D16 D13 D15 D14 D66 1 0.30912 0.29309 0.27172 0.24620 0.21837 D65 D68 D64 D67 D63 1 0.20702 0.20390 0.20342 0.19255 0.19207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.48872031D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08433 0.25244 -0.05255 0.24799 0.46779 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.923299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992083 7.926092 6.673626 2 9 0 -2.014900 10.809253 2.836304 3 9 0 2.403635 9.481349 -0.007249 4 8 0 1.073345 8.394782 4.462061 5 7 0 1.118613 11.163867 5.087816 6 7 0 2.143115 10.900753 5.930178 7 7 0 2.713730 12.533331 4.472688 8 7 0 -0.509805 7.358233 6.485055 9 7 0 3.787464 4.284762 11.983436 10 6 0 3.070771 11.746482 5.522218 11 6 0 1.479492 12.132355 4.227425 12 6 0 -0.105679 10.394842 5.142199 13 6 0 -0.065305 9.168634 4.189074 14 6 0 -1.364248 8.316312 4.369034 15 6 0 -1.369511 7.100381 3.431375 16 6 0 -1.497246 7.857253 5.797587 17 6 0 -2.208343 7.236514 8.038574 18 6 0 -0.889725 7.008644 7.764390 19 6 0 2.997265 4.747711 11.272023 20 6 0 0.110882 6.432107 8.681607 21 6 0 -0.107463 6.402862 10.064215 22 6 0 0.833252 5.848470 10.917198 23 6 0 2.017926 5.320038 10.391921 24 6 0 2.251909 5.352284 9.013068 25 6 0 1.301908 5.905484 8.168717 26 6 0 0.057828 9.654015 2.747342 27 6 0 1.183296 9.331066 1.991490 28 6 0 1.306182 9.807584 0.696427 29 6 0 0.343055 10.607159 0.103600 30 6 0 -0.785405 10.935776 0.846421 31 6 0 -0.906476 10.458236 2.140012 32 1 0 4.037284 11.802145 6.002537 33 1 0 0.820284 12.509010 3.458603 34 1 0 0.916358 7.957481 5.317655 35 1 0 -2.220434 8.951935 4.132433 36 1 0 -2.756597 7.022919 8.943907 37 1 0 -1.010529 6.831339 10.484918 38 1 0 0.658961 5.831191 11.986851 39 1 0 3.171137 4.943686 8.609222 40 1 0 1.477217 5.927217 7.099642 41 1 0 1.959083 8.713580 2.423684 42 1 0 0.474354 10.962700 -0.911090 43 1 0 -1.570824 11.558019 0.434432 44 1 0 -0.945011 11.045723 4.894976 45 1 0 -0.214951 10.059218 6.173888 46 1 0 -0.487584 6.482523 3.612490 47 1 0 -2.263708 6.495438 3.598362 48 1 0 -1.361882 7.422252 2.387618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898218 0.000000 3 F 8.727353 5.419647 0.000000 4 O 4.651709 4.243820 4.788009 0.000000 5 N 5.467705 3.874785 5.517412 2.839269 0.000000 6 N 5.980935 5.183581 6.110288 3.095104 1.352186 7 N 7.656832 5.292461 5.429603 4.451805 2.190482 8 N 2.553376 5.242922 7.426020 2.770073 4.368852 9 N 9.349631 12.645410 13.141386 8.990538 10.099228 10 C 7.258052 5.827227 6.012562 4.043209 2.083043 11 C 6.608444 3.987053 5.080782 3.766890 1.344796 12 C 4.095280 3.022253 5.800685 2.419282 1.446806 13 C 4.035212 2.884880 4.878789 1.403529 2.488043 14 C 2.848379 2.997893 5.891189 2.440629 3.845753 15 C 3.718431 3.811347 5.632919 2.950481 5.044450 16 C 1.733989 4.213248 7.179880 2.946270 4.275534 17 C 1.718385 6.313913 9.541745 4.990241 5.932935 18 C 2.539957 6.324292 8.795389 4.084164 5.335105 19 C 8.192658 11.533665 12.246702 7.961042 9.107185 20 C 3.986523 7.605650 9.489511 4.752157 6.026641 21 C 4.705035 8.677401 10.826685 6.061863 6.995354 22 C 6.079276 9.900615 11.619271 6.943352 7.894084 23 C 6.761466 10.172635 11.207499 6.746075 7.943087 24 C 6.292609 9.280979 9.921609 5.599774 7.103975 25 C 4.975591 7.967608 8.991498 4.470810 6.097223 26 C 5.263400 2.374593 3.622208 2.357372 2.980392 27 C 6.428852 3.623148 2.346651 2.644322 3.598691 28 C 7.598816 4.075782 1.343872 4.028675 4.599889 29 C 7.840696 3.615033 2.350686 4.942077 5.074823 30 C 6.919823 2.342499 3.607503 4.794211 4.654755 31 C 5.595995 1.355226 4.064711 3.683673 3.645332 32 H 8.055194 6.902158 6.646235 4.771596 3.124541 33 H 6.773009 3.363733 4.866812 4.242386 2.133716 34 H 4.137094 4.783511 5.734874 0.973611 3.220970 35 H 2.847009 2.274164 6.228905 3.356793 4.117601 36 H 2.454659 7.224212 10.620502 6.052884 6.858144 37 H 4.432943 8.679507 11.347451 6.562141 7.241046 38 H 6.778575 10.754679 12.658040 7.960287 8.731861 39 H 7.115234 9.727612 9.768472 5.788760 7.436653 40 H 4.914431 7.362418 7.999876 3.634395 5.621258 41 H 6.572380 4.511611 2.587766 2.245249 3.715897 42 H 8.874969 4.501432 2.594889 5.985294 6.036755 43 H 7.357881 2.554769 4.505992 5.763636 5.389101 44 H 4.133545 2.332104 6.139422 3.359861 2.075979 45 H 3.537290 3.865466 6.737758 2.713007 2.044064 46 H 4.210340 4.653574 5.518570 2.610557 5.164440 47 H 3.469085 4.387668 6.610612 3.935658 5.954225 48 H 4.613163 3.478437 4.914711 3.343570 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460417 6.420470 0.000000 9 N 9.116861 11.207280 7.625282 0.000000 10 C 1.319937 1.359456 5.744938 9.896376 0.000000 11 C 2.203771 1.320711 5.643265 11.272406 2.087475 12 C 2.435966 3.601451 3.344783 9.964545 3.472921 13 C 3.302848 4.373176 2.957475 9.972367 4.272886 14 C 4.627970 5.867189 2.474982 10.038558 5.724098 15 C 5.746773 6.875620 3.182852 10.375926 6.758253 16 C 4.746863 6.430660 1.302565 8.885695 6.005723 17 C 6.066892 8.062172 2.305053 7.760443 7.385182 18 C 5.264121 7.371727 1.379583 6.862651 6.569625 19 C 8.192974 10.340563 6.483011 1.159674 9.058061 20 C 5.627533 7.855874 2.463291 5.387988 6.854580 21 C 6.510483 8.763958 3.726258 4.831170 7.699688 22 C 7.218842 9.473926 4.871044 3.508477 8.300533 23 C 7.146133 9.356979 5.080085 2.595376 8.131524 24 C 6.348351 8.508570 4.247557 3.510074 7.330917 25 C 5.538176 7.718952 2.868362 4.832888 6.652074 26 C 4.004151 4.280315 4.423045 11.315674 4.599584 27 C 4.347233 4.330482 5.191415 11.492861 4.675771 28 C 5.411804 4.865289 6.542579 12.808391 5.491936 29 C 6.105361 5.330964 7.211509 13.891262 6.172513 30 C 5.867030 5.286392 6.683485 13.754280 6.114770 31 C 4.884791 4.780512 5.352267 12.531474 5.377489 32 H 2.098957 2.151015 6.376300 9.609610 1.080718 33 H 3.231881 2.148045 6.120380 12.211273 3.147165 34 H 3.246994 4.988279 1.938004 8.134171 4.363471 35 H 5.105913 6.106402 3.316772 10.932319 6.143114 36 H 6.937387 8.959962 3.347606 7.717575 8.244891 37 H 6.873955 9.084587 4.065371 5.634833 8.089749 38 H 8.036570 10.276351 5.828175 3.489840 9.088398 39 H 6.612168 8.655799 4.887889 3.492757 7.471125 40 H 5.152391 7.215996 2.524635 5.646799 6.236307 41 H 4.136797 4.399819 4.942378 10.693281 4.476076 42 H 7.042127 6.038771 8.286357 14.894305 6.981629 43 H 6.665476 5.967928 7.441372 14.662572 6.889521 44 H 3.260243 3.972115 4.039225 10.879024 4.124440 45 H 2.515563 4.194341 2.734791 9.116716 3.750668 46 H 5.640303 6.899322 3.003164 9.652923 6.634623 47 H 6.653139 7.873722 3.486200 10.574178 7.728606 48 H 6.077393 6.861578 4.185585 11.333107 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761208 2.549915 1.563998 0.000000 15 C 5.837062 3.921437 2.559830 1.535487 0.000000 16 C 5.440853 2.967381 2.521406 1.506382 2.487596 17 C 7.217635 4.773387 4.810858 3.917140 4.684918 18 C 6.661511 4.353957 4.257711 3.669279 4.360462 19 C 10.318089 8.893430 8.893372 8.911171 9.277907 20 C 7.362449 5.317666 5.263314 4.931990 5.495734 21 C 8.331485 6.337361 6.493732 6.138069 6.787774 22 C 9.200973 7.409568 7.556358 7.334691 7.902974 23 C 9.203184 7.604138 7.591236 7.529404 7.943145 24 C 8.334769 6.780061 6.573045 6.590076 6.879377 25 C 7.371515 5.594233 5.324939 5.230494 5.568363 26 C 3.217755 2.512151 1.526220 2.538038 3.004371 27 C 3.596437 3.566517 2.532739 3.629383 3.683212 28 C 4.231140 4.701395 3.806286 4.779449 4.687027 29 C 4.541327 5.062996 4.350542 5.133887 5.128788 30 C 4.241787 4.382733 3.848983 4.427805 4.661913 31 C 3.585082 3.107800 2.563064 3.125049 3.627287 32 H 3.130872 4.459241 5.201468 6.632942 7.612549 33 H 1.080515 2.856853 3.532134 4.814539 5.835171 34 H 4.351471 2.648787 1.924643 2.495957 3.085105 35 H 4.879913 2.752054 2.166737 1.092270 2.154950 36 H 8.142235 5.731510 5.869888 4.953884 5.684894 37 H 8.570717 6.485518 6.781891 6.303515 7.067795 38 H 10.029288 8.262012 8.512838 8.264401 8.883789 39 H 8.587129 7.243816 6.918270 7.065658 7.216573 40 H 6.837644 5.128042 4.621425 4.608462 4.789192 41 H 3.895062 3.805286 2.724302 3.871271 3.833718 42 H 5.364954 6.107471 5.433376 6.185752 6.097076 43 H 4.901132 5.065837 4.698200 5.102199 5.375196 44 H 2.739455 1.090525 2.189896 2.811060 4.229427 45 H 3.310250 1.090397 2.180601 2.759728 4.196320 46 H 6.013996 4.218069 2.779561 2.168797 1.091946 47 H 6.795742 4.716553 3.511109 2.172221 1.092441 48 H 5.800291 4.242883 2.824217 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735589 6.614204 5.702982 0.000000 20 C 3.596483 2.537591 1.474753 4.228315 0.000000 21 C 4.717083 3.035111 2.503618 3.719901 1.400049 22 C 5.973010 4.411852 3.775560 2.453676 2.420809 23 C 6.316788 5.203122 4.267288 1.435703 2.792613 24 C 5.538082 4.939009 3.764650 2.454373 2.420719 25 C 4.155349 3.756387 2.486704 3.720912 1.399618 26 C 3.866601 6.243155 5.750358 10.265588 6.752704 27 C 4.883012 7.242761 6.558768 10.508374 7.369647 28 C 6.138797 8.536358 7.912785 11.845054 8.751324 29 C 6.585604 8.990812 8.553173 12.888431 9.542912 30 C 5.873506 8.211965 7.955598 12.700155 9.081658 31 C 4.526806 6.845976 6.597999 11.456130 7.748367 32 H 6.799647 7.999894 7.096281 8.866464 7.171566 33 H 5.699178 7.612354 7.191520 11.226155 8.044363 34 H 2.462897 4.205585 3.185708 7.077238 3.780440 35 H 2.119922 4.266235 4.328774 9.791509 5.699084 36 H 3.490187 1.079737 2.208320 6.610872 2.939438 37 H 4.822911 2.753820 2.728975 4.585134 2.160759 38 H 6.860112 5.077918 4.649086 2.674429 3.403840 39 H 6.179642 5.875501 4.633400 2.675658 3.403792 40 H 3.777277 4.022339 2.685850 4.594621 2.150441 41 H 4.905377 7.146758 6.288533 9.751874 6.912493 42 H 7.650970 10.058718 9.631158 13.907531 10.614999 43 H 6.516480 8.769539 8.653843 13.590479 9.854898 44 H 3.359466 5.097871 4.953241 9.791488 6.061265 45 H 2.575758 3.926617 3.505854 8.032523 4.421624 46 H 2.771994 4.808299 4.204378 8.591985 5.104572 47 H 2.697887 4.501971 4.416673 9.466650 5.610889 48 H 3.440267 5.717018 5.413287 10.251243 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386168 0.000000 26 C 8.008368 9.045994 9.003607 7.910638 6.707497 27 C 8.683855 9.587454 9.346240 8.140958 7.064475 28 C 10.067074 10.970980 10.707346 9.482120 8.429799 29 C 10.820949 11.824522 11.687960 10.518368 9.384629 30 C 10.294399 11.398302 11.424175 10.348661 9.125609 31 C 8.937420 10.065564 10.151217 9.126064 7.870819 32 H 7.926438 8.358586 8.084691 7.338363 6.851659 33 H 9.043223 9.999680 10.059153 9.171715 8.125496 34 H 5.098517 5.984121 5.823893 4.714533 3.533821 35 H 6.793266 8.061609 8.386631 7.535247 6.162739 36 H 2.942358 4.261481 5.271871 5.280240 4.280309 37 H 1.084486 2.133641 3.385885 3.872654 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407506 2.156282 1.083985 2.147817 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245468 9.034164 8.660969 7.402975 6.428272 42 H 11.899074 12.891568 12.727148 11.537997 10.426080 43 H 11.020427 12.176490 12.285892 11.256884 10.001145 44 H 6.998477 8.151124 8.472242 7.719730 6.495235 45 H 5.339957 6.428695 6.725874 6.025078 4.851155 46 H 6.463405 7.450194 7.320495 6.160236 4.928941 47 H 6.816540 7.973399 8.115812 7.142593 5.826646 48 H 7.844926 8.947018 8.939311 7.825652 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393843 1.384226 32 H 5.571968 5.508174 6.292217 7.062067 7.112978 33 H 3.039445 3.519023 3.894023 3.885979 3.446273 34 H 3.197157 3.608514 4.993055 5.876721 5.635440 35 H 2.757150 4.038905 4.997529 5.053982 4.097903 36 H 7.296648 8.317836 9.606324 10.030237 9.206809 37 H 8.305358 9.121394 10.489983 11.129276 10.478441 38 H 10.017178 10.603362 11.987671 12.810984 12.339050 39 H 8.138890 8.185048 9.473536 10.602764 10.574520 40 H 5.903067 6.145388 7.489170 8.493103 8.325137 41 H 2.145679 1.081631 2.146285 3.402937 3.867574 42 H 3.907719 3.404379 2.147171 1.083163 2.162535 43 H 3.409882 3.868970 3.377844 2.162526 1.083423 44 H 2.748612 3.987476 4.922263 4.980837 4.053191 45 H 3.461187 4.469648 5.690320 6.120458 5.429151 46 H 3.332314 3.678815 4.772531 5.478585 5.250838 47 H 4.011281 4.743908 5.668831 5.992898 5.429104 48 H 2.669409 3.205997 3.958345 4.274012 3.879751 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987650 4.161772 0.000000 34 H 4.435529 4.999069 4.917492 0.000000 35 H 2.822263 7.126011 4.727874 3.497593 0.000000 36 H 7.843299 8.811894 8.542823 5.245350 5.211416 37 H 9.099597 8.383381 9.217208 5.628649 6.805503 38 H 10.991832 9.103701 10.832834 7.004679 8.928709 39 H 9.428037 7.388064 9.449313 5.000140 8.073212 40 H 7.128117 6.501720 7.550412 2.758987 5.623689 41 H 3.366857 5.163946 4.095510 3.167654 4.521615 42 H 3.386798 7.822875 4.648113 6.929933 6.061532 43 H 2.135389 7.906597 3.970818 6.557120 4.570435 44 H 2.817170 5.159664 2.705669 3.630509 2.567513 45 H 4.112125 4.598768 3.800785 2.535802 3.068481 46 H 4.260277 7.381405 6.168691 2.655964 3.061227 47 H 4.435384 8.581591 6.759703 3.899533 2.514256 48 H 3.079919 7.835949 5.637727 3.749928 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.336701 0.000000 38 H 4.727130 2.458311 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746268 4.297256 4.956165 2.472960 0.000000 41 H 8.222486 8.794596 10.072370 7.344526 5.464485 42 H 11.094227 12.212371 13.882483 11.581775 9.514917 43 H 9.715161 11.120598 13.085369 11.535285 9.242376 44 H 5.988208 7.000913 8.947556 8.244584 6.076746 45 H 4.832399 5.443999 7.240889 6.600388 4.560031 46 H 5.819318 6.901117 8.477542 6.381348 4.040921 47 H 5.394074 7.007706 8.907860 7.553423 5.155226 48 H 6.714881 8.126432 9.937834 8.087021 5.700770 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519442 0.000000 44 H 4.469892 5.977615 4.533271 0.000000 45 H 4.538853 7.175537 6.084912 1.772511 0.000000 46 H 3.518104 6.438950 6.085567 4.762017 4.407702 47 H 4.912432 6.912927 6.010014 4.911747 4.850903 48 H 3.563374 5.175713 4.578554 4.426078 4.754458 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5416376996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991840985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000013 0.000006 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3288 3003. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 4 cycles NFock= 4 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 -0.000000210 0.000000933 0.000001438 2 9 0.000000611 0.000001695 0.000001461 3 9 -0.000000945 0.000000020 -0.000000441 4 8 -0.000000017 -0.000000681 0.000000018 5 7 0.000000377 -0.000000349 0.000000036 6 7 0.000001659 -0.000001197 0.000000779 7 7 0.000000924 -0.000001030 -0.000000079 8 7 0.000000306 -0.000000001 -0.000000222 9 7 0.000000557 -0.000003505 -0.000000955 10 6 0.000001668 -0.000001314 -0.000000461 11 6 0.000001539 -0.000000153 -0.000000141 12 6 0.000001738 0.000000648 0.000000252 13 6 -0.000000069 0.000000017 0.000000921 14 6 -0.000000089 0.000001634 -0.000000273 15 6 -0.000002103 0.000001145 0.000000043 16 6 -0.000000324 0.000000962 0.000000258 17 6 0.000000313 0.000000806 0.000000653 18 6 -0.000000790 0.000000002 0.000001151 19 6 -0.000002336 -0.000000795 -0.000003661 20 6 -0.000000717 -0.000000142 -0.000000652 21 6 0.000000082 -0.000000433 -0.000000341 22 6 0.000000541 -0.000001615 -0.000000468 23 6 0.000000906 -0.000002495 -0.000000015 24 6 -0.000000600 -0.000001556 -0.000000825 25 6 -0.000000050 -0.000001209 -0.000000970 26 6 -0.000000341 0.000001309 -0.000000310 27 6 -0.000000335 0.000000200 -0.000000338 28 6 -0.000000744 0.000000528 -0.000000315 29 6 -0.000000793 0.000001167 0.000000457 30 6 0.000000009 0.000001381 0.000000787 31 6 -0.000000244 0.000000926 0.000000081 32 1 0.000001673 -0.000001956 -0.000000259 33 1 0.000001622 0.000000306 0.000000948 34 1 -0.000000473 -0.000000186 -0.000000192 35 1 0.000000007 0.000001305 0.000000779 36 1 0.000000316 0.000000687 0.000000518 37 1 0.000000760 -0.000000455 0.000000051 38 1 0.000000474 -0.000001338 -0.000000743 39 1 -0.000000843 -0.000001875 -0.000001517 40 1 -0.000000732 -0.000000866 -0.000000841 41 1 -0.000000864 -0.000000057 -0.000000338 42 1 -0.000000453 0.000001133 0.000000453 43 1 0.000000009 0.000001871 0.000001337 44 1 0.000000947 0.000000318 0.000000850 45 1 0.000000375 0.000000240 0.000000479 46 1 -0.000000903 0.000000642 -0.000000064 47 1 -0.000001131 0.000001892 0.000000344 48 1 -0.000001305 0.000001446 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001007 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 0.000002183 RMS 0.000000293 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= 1.41D-11 DEPred=-7.92D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00038 0.00295 0.00457 0.00594 Eigenvalues --- 0.00835 0.01084 0.01346 0.01638 0.01797 Eigenvalues --- 0.01911 0.01942 0.01997 0.02083 0.02139 Eigenvalues --- 0.02160 0.02169 0.02180 0.02202 0.02209 Eigenvalues --- 0.02219 0.02226 0.02245 0.02252 0.02262 Eigenvalues --- 0.02287 0.02304 0.02331 0.02437 0.02496 Eigenvalues --- 0.02819 0.03277 0.03660 0.04175 0.04754 Eigenvalues --- 0.04866 0.05176 0.05356 0.05488 0.05608 Eigenvalues --- 0.05668 0.06350 0.06461 0.06544 0.07416 Eigenvalues --- 0.08156 0.08306 0.09092 0.09653 0.11727 Eigenvalues --- 0.13508 0.13706 0.14597 0.15795 0.15929 Eigenvalues --- 0.15976 0.16000 0.16004 0.16009 0.16022 Eigenvalues --- 0.16029 0.16059 0.16128 0.17685 0.18007 Eigenvalues --- 0.18593 0.19483 0.19784 0.21502 0.21786 Eigenvalues --- 0.22217 0.22813 0.23082 0.23342 0.23856 Eigenvalues --- 0.24201 0.24439 0.24828 0.24912 0.24992 Eigenvalues --- 0.25275 0.25729 0.26068 0.26905 0.27377 Eigenvalues --- 0.28152 0.29071 0.29940 0.30446 0.31989 Eigenvalues --- 0.32503 0.32963 0.33794 0.34165 0.34550 Eigenvalues --- 0.34633 0.34832 0.35069 0.35234 0.35311 Eigenvalues --- 0.35498 0.35517 0.35545 0.35583 0.35650 Eigenvalues --- 0.35733 0.36026 0.36228 0.36569 0.36740 Eigenvalues --- 0.37823 0.38534 0.40108 0.41521 0.42640 Eigenvalues --- 0.42692 0.43796 0.45531 0.45975 0.46643 Eigenvalues --- 0.46691 0.46896 0.47264 0.47660 0.47727 Eigenvalues --- 0.48172 0.49179 0.49767 0.50362 0.51771 Eigenvalues --- 0.53269 0.53549 0.54381 0.56324 0.59616 Eigenvalues --- 0.63717 0.67581 1.26039 Eigenvalue 1 is 2.62D-06 Eigenvector: D13 D36 D16 D18 D9 1 0.38163 -0.21542 0.20858 -0.19500 -0.18575 D14 D12 D44 D17 D5 1 0.18383 0.17471 -0.17085 -0.17035 0.16372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.09029939D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10251 0.69309 0.41265 0.02321 -0.23146 Iteration 1 RMS(Cart)= 0.00005330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00002 0.00001 2.73408 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88415 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00001 0.00001 2.06349 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00001 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 -0.00004 -0.00005 2.71303 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00002 -0.00002 2.64465 R38 2.04827 0.00000 0.00000 -0.00001 -0.00001 2.04826 R39 2.64361 0.00000 0.00000 -0.00003 -0.00003 2.64358 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61949 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 -0.00001 -0.00001 2.11097 A5 2.25742 0.00000 0.00000 0.00001 0.00001 2.25743 A6 1.78776 0.00000 0.00000 0.00000 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15099 0.00000 0.00000 -0.00001 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 -0.00002 -0.00002 1.95461 A16 1.90236 0.00000 0.00000 0.00002 0.00002 1.90238 A17 1.85873 0.00000 0.00000 -0.00002 -0.00002 1.85871 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93051 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00001 0.00001 1.89767 A21 1.91445 0.00000 0.00000 -0.00003 -0.00002 1.91443 A22 1.92937 0.00000 0.00000 -0.00001 -0.00001 1.92936 A23 1.86882 0.00000 0.00000 0.00002 0.00002 1.86884 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00002 0.00002 1.90778 A26 1.92732 0.00000 0.00000 -0.00001 -0.00001 1.92731 A27 1.94350 0.00000 0.00000 -0.00001 -0.00001 1.94348 A28 1.92679 0.00000 0.00000 0.00000 0.00001 1.92679 A29 1.88490 0.00000 0.00000 -0.00001 0.00000 1.88489 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A33 1.92199 0.00000 0.00000 0.00002 0.00001 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89907 A37 1.89609 0.00000 0.00000 0.00000 -0.00001 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00001 0.00001 2.14496 A41 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07914 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A58 2.09360 0.00000 0.00000 0.00001 0.00001 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00001 0.00001 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 -0.00001 -0.00001 2.09979 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 -0.00001 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A66 2.09877 0.00000 0.00000 0.00000 0.00001 2.09878 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14257 0.00000 0.00000 -0.00001 0.00000 3.14257 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.12811 0.00000 0.00000 0.00001 0.00001 3.12812 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 -0.00001 -0.00001 -3.11232 D5 1.24831 0.00000 -0.00001 0.00001 0.00000 1.24832 D6 -0.86633 0.00000 -0.00001 0.00004 0.00003 -0.86630 D7 -2.96653 0.00000 -0.00001 0.00004 0.00003 -2.96650 D8 0.00555 0.00000 0.00000 -0.00003 -0.00003 0.00553 D9 3.08553 0.00000 -0.00001 0.00004 0.00003 3.08556 D10 -0.00683 0.00000 0.00000 0.00004 0.00004 -0.00680 D11 3.14110 0.00000 0.00000 -0.00001 0.00000 3.14110 D12 -3.08009 0.00000 0.00001 -0.00004 -0.00003 -3.08012 D13 0.06784 0.00000 0.00001 -0.00008 -0.00007 0.06777 D14 -1.59133 0.00000 0.00002 -0.00011 -0.00009 -1.59142 D15 2.55000 0.00000 0.00002 -0.00012 -0.00010 2.54990 D16 0.50558 0.00000 0.00002 -0.00013 -0.00011 0.50547 D17 1.47519 0.00000 0.00000 -0.00003 -0.00002 1.47517 D18 -0.66667 0.00000 0.00001 -0.00004 -0.00003 -0.66670 D19 -2.71108 0.00000 0.00001 -0.00005 -0.00004 -2.71112 D20 -0.00269 0.00000 0.00000 0.00001 0.00001 -0.00268 D21 3.13202 0.00000 0.00000 0.00002 0.00002 3.13204 D22 -0.00121 0.00000 0.00000 0.00001 0.00001 -0.00120 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13580 D24 0.00477 0.00000 0.00000 -0.00003 -0.00003 0.00474 D25 3.13972 0.00000 0.00000 0.00002 0.00001 3.13974 D26 -0.00819 0.00000 0.00000 -0.00001 -0.00001 -0.00820 D27 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13625 D28 0.01491 0.00000 0.00000 0.00001 0.00001 0.01492 D29 -3.13695 0.00000 0.00000 0.00002 0.00002 -3.13693 D30 0.94368 0.00000 0.00000 0.00000 0.00000 0.94368 D31 3.06664 0.00000 0.00000 -0.00003 -0.00003 3.06661 D32 -1.10040 0.00000 0.00000 -0.00002 -0.00003 -1.10042 D33 3.06948 0.00000 0.00000 0.00002 0.00001 3.06950 D34 -1.09075 0.00000 0.00000 -0.00001 -0.00001 -1.09076 D35 1.02540 0.00000 -0.00001 -0.00001 -0.00001 1.02539 D36 -1.11838 0.00000 -0.00001 0.00004 0.00003 -1.11835 D37 1.00457 0.00000 -0.00001 0.00001 0.00000 1.00457 D38 3.12072 0.00000 -0.00001 0.00002 0.00000 3.12073 D39 -1.03818 0.00000 0.00000 0.00000 0.00000 -1.03818 D40 1.09355 0.00000 0.00000 0.00000 0.00000 1.09355 D41 -3.12668 0.00000 0.00000 0.00001 0.00001 -3.12667 D42 3.13100 0.00000 0.00000 0.00004 0.00004 3.13104 D43 -1.02045 0.00000 0.00000 0.00004 0.00004 -1.02041 D44 1.04251 0.00000 0.00000 0.00005 0.00005 1.04256 D45 1.02666 0.00000 0.00000 0.00002 0.00002 1.02668 D46 -3.12480 0.00000 0.00000 0.00001 0.00002 -3.12478 D47 -1.06184 0.00000 0.00000 0.00003 0.00003 -1.06181 D48 -0.03074 0.00000 0.00000 0.00003 0.00003 -0.03071 D49 -3.13925 0.00000 0.00000 0.00003 0.00002 -3.13922 D50 2.04194 0.00000 0.00000 0.00002 0.00002 2.04197 D51 -1.06657 0.00000 0.00000 0.00002 0.00002 -1.06654 D52 -2.13225 0.00000 0.00000 0.00003 0.00003 -2.13222 D53 1.04243 0.00000 0.00000 0.00003 0.00003 1.04246 D54 1.00527 0.00000 -0.00001 0.00000 -0.00002 1.00525 D55 3.10226 0.00000 -0.00001 0.00000 -0.00001 3.10225 D56 -1.08951 0.00000 -0.00001 -0.00001 -0.00001 -1.08953 D57 -1.13324 0.00000 -0.00001 0.00000 -0.00001 -1.13326 D58 0.96376 0.00000 -0.00001 0.00000 -0.00001 0.96375 D59 3.05517 0.00000 -0.00001 -0.00001 -0.00001 3.05515 D60 3.08316 0.00000 -0.00001 -0.00002 -0.00003 3.08313 D61 -1.10303 0.00000 -0.00001 -0.00001 -0.00002 -1.10305 D62 0.98838 0.00000 -0.00001 -0.00002 -0.00003 0.98836 D63 2.36829 0.00000 0.00002 -0.00008 -0.00007 2.36822 D64 -0.78808 0.00000 0.00001 -0.00008 -0.00007 -0.78815 D65 -1.76650 0.00000 0.00001 -0.00009 -0.00008 -1.76658 D66 1.36031 0.00000 0.00001 -0.00009 -0.00008 1.36023 D67 0.30830 0.00000 0.00001 -0.00008 -0.00007 0.30823 D68 -2.84807 0.00000 0.00001 -0.00008 -0.00007 -2.84814 D69 -0.01462 0.00000 0.00000 -0.00001 -0.00001 -0.01462 D70 3.13812 0.00000 0.00000 -0.00001 -0.00001 3.13811 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 -0.00001 -0.02667 D73 2.83219 0.00000 0.00000 0.00007 0.00007 2.83226 D74 -0.30761 0.00000 0.00000 0.00007 0.00007 -0.30754 D75 -0.32106 0.00000 0.00000 0.00008 0.00008 -0.32098 D76 2.82233 0.00000 0.00000 0.00008 0.00008 2.82240 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 -0.00001 -0.00001 -3.13525 D82 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D83 0.00811 0.00000 0.00000 -0.00001 -0.00001 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00001 -3.13944 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00001 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13873 D90 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 -0.00001 -0.00001 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 -0.00001 -0.00456 D96 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00002 0.00002 3.13874 D100 0.00313 0.00000 0.00000 0.00001 0.00001 0.00313 D101 -3.10886 0.00000 0.00000 0.00001 0.00001 -3.10885 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02329 D106 3.10759 0.00000 0.00000 -0.00002 -0.00002 3.10757 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00002 -0.00191 D109 3.13969 0.00000 0.00000 0.00000 -0.00001 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00001 0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D113 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 -0.00001 -0.00001 3.13970 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 -0.00001 -0.00002 3.14120 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00002 0.00002 0.00093 D123 -0.00868 0.00000 0.00000 0.00000 -0.00001 -0.00868 D124 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-8.212787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992052 7.926175 6.673642 2 9 0 -2.014900 10.809283 2.836321 3 9 0 2.403558 9.481328 -0.007328 4 8 0 1.073354 8.394810 4.462065 5 7 0 1.118630 11.163852 5.087814 6 7 0 2.143081 10.900776 5.930251 7 7 0 2.713771 12.533301 4.472727 8 7 0 -0.509804 7.358205 6.485041 9 7 0 3.787413 4.284749 11.983452 10 6 0 3.070757 11.746491 5.522305 11 6 0 1.479545 12.132327 4.227422 12 6 0 -0.105679 10.394840 5.142194 13 6 0 -0.065301 9.168647 4.189055 14 6 0 -1.364229 8.316304 4.369022 15 6 0 -1.369442 7.100361 3.431383 16 6 0 -1.497236 7.857266 5.797581 17 6 0 -2.208322 7.236587 8.038591 18 6 0 -0.889716 7.008659 7.764390 19 6 0 2.997222 4.747699 11.272027 20 6 0 0.110886 6.432107 8.681607 21 6 0 -0.107475 6.402826 10.064212 22 6 0 0.833234 5.848418 10.917193 23 6 0 2.017913 5.320020 10.391930 24 6 0 2.251918 5.352302 9.013095 25 6 0 1.301925 5.905504 8.168729 26 6 0 0.057809 9.654017 2.747312 27 6 0 1.183256 9.331055 1.991434 28 6 0 1.306121 9.807571 0.696369 29 6 0 0.342989 10.607156 0.103562 30 6 0 -0.785450 10.935787 0.846411 31 6 0 -0.906505 10.458242 2.140000 32 1 0 4.037250 11.802168 6.002662 33 1 0 0.820382 12.508948 3.458549 34 1 0 0.916351 7.957503 5.317653 35 1 0 -2.220422 8.951907 4.132389 36 1 0 -2.756567 7.023032 8.943937 37 1 0 -1.010551 6.831284 10.484911 38 1 0 0.658926 5.831113 11.986840 39 1 0 3.171161 4.943739 8.609255 40 1 0 1.477252 5.927266 7.099658 41 1 0 1.959051 8.713570 2.423614 42 1 0 0.474271 10.962706 -0.911126 43 1 0 -1.570866 11.558048 0.434443 44 1 0 -0.945011 11.045720 4.894987 45 1 0 -0.214930 10.059206 6.173882 46 1 0 -0.487493 6.482528 3.612502 47 1 0 -2.263619 6.495390 3.598371 48 1 0 -1.361820 7.422220 2.387624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898180 0.000000 3 F 8.727340 5.419647 0.000000 4 O 4.651689 4.243824 4.788051 0.000000 5 N 5.467641 3.874784 5.517463 2.839226 0.000000 6 N 5.980842 5.183588 6.110444 3.095117 1.352187 7 N 7.656764 5.292485 5.429702 4.451762 2.190479 8 N 2.553373 5.242939 7.426048 2.770085 4.368866 9 N 9.349611 12.645410 13.141472 8.990550 10.099222 10 C 7.257963 5.827244 6.012733 4.043203 2.083039 11 C 6.608394 3.987073 5.080817 3.766840 1.344796 12 C 4.095215 3.022241 5.800720 2.419260 1.446813 13 C 4.035193 2.884877 4.878797 1.403529 2.488032 14 C 2.848382 2.997914 5.891174 2.440621 3.845748 15 C 3.718478 3.811407 5.632874 2.950451 5.044425 16 C 1.733985 4.213246 7.179885 2.946268 4.275516 17 C 1.718386 6.313888 9.541756 4.990232 5.932883 18 C 2.539957 6.324290 8.795416 4.084166 5.335086 19 C 8.192634 11.533660 12.246776 7.961047 9.107174 20 C 3.986526 7.605656 9.489556 4.752166 6.026633 21 C 4.705034 8.677416 10.826744 6.061882 6.995373 22 C 6.079277 9.900633 11.619342 6.943374 7.894109 23 C 6.761469 10.172651 11.207577 6.746097 7.943093 24 C 6.292621 9.280997 9.921687 5.599798 7.103962 25 C 4.975604 7.967619 8.991552 4.470822 6.097201 26 C 5.263378 2.374592 3.622210 2.357395 2.980418 27 C 6.428838 3.623147 2.346650 2.644362 3.598734 28 C 7.598798 4.075783 1.343872 4.028714 4.599939 29 C 7.840670 3.615034 2.350687 4.942111 5.074870 30 C 6.919788 2.342497 3.607505 4.794233 4.654786 31 C 5.595960 1.355224 4.064714 3.683691 3.645362 32 H 8.055098 6.902178 6.646445 4.771604 3.124538 33 H 6.772982 3.363756 4.866748 4.242308 2.133715 34 H 4.137064 4.783503 5.734915 0.973611 3.220934 35 H 2.847017 2.274176 6.228863 3.356784 4.117621 36 H 2.454662 7.224178 10.620511 6.052871 6.858077 37 H 4.432934 8.679523 11.347508 6.562160 7.241078 38 H 6.778569 10.754697 12.658114 7.960309 8.731895 39 H 7.115245 9.727621 9.768543 5.788771 7.436615 40 H 4.914448 7.362422 7.999915 3.634391 5.621205 41 H 6.572378 4.511611 2.587763 2.245295 3.715932 42 H 8.874943 4.501430 2.594895 5.985330 6.036798 43 H 7.357844 2.554767 4.505993 5.763655 5.389122 44 H 4.133467 2.332096 6.139457 3.359843 2.075994 45 H 3.537228 3.865465 6.737788 2.712970 2.044057 46 H 4.210405 4.653627 5.518527 2.610522 5.164395 47 H 3.469157 4.387739 6.610555 3.935626 5.954207 48 H 4.613196 3.478511 4.914651 3.343548 5.238651 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460426 6.420472 0.000000 9 N 9.116846 11.207243 7.625270 0.000000 10 C 1.319938 1.359457 5.744940 9.896343 0.000000 11 C 2.203775 1.320708 5.643279 11.272388 2.087474 12 C 2.435965 3.601458 3.344804 9.964547 3.472922 13 C 3.302875 4.373169 2.957505 9.972387 4.272902 14 C 4.627975 5.867188 2.474981 10.038546 5.724102 15 C 5.746766 6.875599 3.182812 10.375872 6.758243 16 C 4.746838 6.430639 1.302569 8.885685 6.005698 17 C 6.066802 8.062107 2.305053 7.760420 7.385093 18 C 5.264077 7.371691 1.379583 6.862632 6.569577 19 C 8.192953 10.340523 6.482994 1.159677 9.058024 20 C 5.627502 7.855841 2.463294 5.387966 6.854539 21 C 6.510468 8.763952 3.726269 4.831138 7.699665 22 C 7.218837 9.473923 4.871055 3.508440 8.300517 23 C 7.146124 9.356955 5.080092 2.595353 8.131498 24 C 6.348333 8.508524 4.247565 3.510048 7.330877 25 C 5.538147 7.718901 2.868363 4.832868 6.652026 26 C 4.004231 4.280358 4.423070 11.315708 4.599662 27 C 4.347363 4.330551 5.191445 11.492923 4.675900 28 C 5.411942 4.865384 6.542607 12.808459 5.492086 29 C 6.105477 5.331065 7.211534 13.891317 6.172648 30 C 5.867108 5.286471 6.683504 13.754311 6.114864 31 C 4.884856 4.780574 5.352288 12.531498 5.377563 32 H 2.098958 2.151012 6.376300 9.609571 1.080718 33 H 3.231882 2.148040 6.120393 12.211253 3.147161 34 H 3.246999 4.988241 1.938007 8.134187 4.363459 35 H 5.105934 6.106429 3.316786 10.932321 6.143137 36 H 6.937273 8.959876 3.347604 7.717546 8.244776 37 H 6.873943 9.084598 4.065384 5.634796 8.089733 38 H 8.036570 10.276361 5.828184 3.489797 9.088389 39 H 6.612133 8.655722 4.887887 3.492741 7.471063 40 H 5.152343 7.215915 2.524625 5.646783 6.236238 41 H 4.136936 4.399865 4.942414 10.693356 4.476202 42 H 7.042244 6.038874 8.286381 14.894367 6.981769 43 H 6.665532 5.967995 7.441389 14.662594 6.889595 44 H 3.260229 3.972139 4.039238 10.879013 4.124440 45 H 2.515515 4.194325 2.734808 9.116699 3.750630 46 H 5.640284 6.899270 3.003130 9.652868 6.634591 47 H 6.653127 7.873708 3.486141 10.574096 7.728593 48 H 6.077408 6.861578 4.185553 11.333060 6.940698 11 12 13 14 15 11 C 0.000000 12 C 2.523609 0.000000 13 C 3.342367 1.553594 0.000000 14 C 4.761211 2.549913 1.563998 0.000000 15 C 5.837045 3.921425 2.559817 1.535485 0.000000 16 C 5.440843 2.967364 2.521412 1.506383 2.487596 17 C 7.217592 4.773341 4.810855 3.917144 4.684938 18 C 6.661495 4.353947 4.257726 3.669281 4.360447 19 C 10.318068 8.893427 8.893386 8.911154 9.277848 20 C 7.362438 5.317669 5.263337 4.931993 5.495706 21 C 8.331503 6.337385 6.493768 6.138079 6.787749 22 C 9.200993 7.409597 7.556397 7.334702 7.902942 23 C 9.203180 7.604155 7.591270 7.529411 7.943111 24 C 8.334744 6.780069 6.573078 6.590086 6.879351 25 C 7.371484 5.594230 5.324961 5.230497 5.568333 26 C 3.217775 2.512172 1.526224 2.538032 3.004356 27 C 3.596464 3.566551 2.532747 3.629370 3.683167 28 C 4.231182 4.701428 3.806294 4.779438 4.686995 29 C 4.541380 5.063023 4.350547 5.133882 5.128784 30 C 4.241833 4.382746 3.848983 4.427806 4.661933 31 C 3.585126 3.107815 2.563066 3.125052 3.627306 32 H 3.130869 4.459242 5.201493 6.632948 7.612542 33 H 1.080512 2.856869 3.532094 4.814535 5.835143 34 H 4.351431 2.648764 1.924642 2.495934 3.085054 35 H 4.879944 2.752072 2.166734 1.092269 2.154947 36 H 8.142177 5.731452 5.869879 4.953888 5.684923 37 H 8.570753 6.485549 6.781930 6.303528 7.067776 38 H 10.029321 8.262046 8.512878 8.264410 8.883755 39 H 8.587073 7.243805 6.918288 7.065659 7.216540 40 H 6.837581 5.128016 4.621431 4.608458 4.789160 41 H 3.895067 3.805320 2.724312 3.871256 3.833655 42 H 5.365004 6.107495 5.433381 6.185749 6.097079 43 H 4.901172 5.065841 4.698199 5.102207 5.375239 44 H 2.739494 1.090520 2.189894 2.811067 4.229437 45 H 3.310254 1.090397 2.180602 2.759731 4.196304 46 H 6.013950 4.218048 2.779550 2.168807 1.091950 47 H 6.795737 4.716546 3.511099 2.172219 1.092441 48 H 5.800286 4.242879 2.824203 2.173783 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226556 1.365965 0.000000 19 C 7.735575 6.614179 5.702959 0.000000 20 C 3.596490 2.537594 1.474756 4.228290 0.000000 21 C 4.717093 3.035104 2.503621 3.719866 1.400049 22 C 5.973021 4.411851 3.775564 2.453637 2.420811 23 C 6.316798 5.203124 4.267292 1.435676 2.792615 24 C 5.538098 4.939021 3.764658 2.454343 2.420719 25 C 4.155360 3.756402 2.486711 3.720888 1.399617 26 C 3.866603 6.243152 5.750373 10.265615 6.752730 27 C 4.883017 7.242769 6.558793 10.508427 7.369687 28 C 6.138800 8.536363 7.912808 11.845111 8.751364 29 C 6.585604 8.990807 8.553188 12.888476 9.542943 30 C 5.873502 8.211948 7.955604 12.700178 9.081677 31 C 4.526803 6.845960 6.598005 11.456147 7.748385 32 H 6.799621 7.999794 7.096225 8.866419 7.171515 33 H 5.699173 7.612334 7.191515 11.226133 8.044360 34 H 2.462881 4.205569 3.185703 7.077247 3.780448 35 H 2.119930 4.266249 4.328790 9.791506 5.699103 36 H 3.490188 1.079736 2.208318 6.610841 2.939438 37 H 4.822920 2.753799 2.728974 4.585097 2.160756 38 H 6.860120 5.077907 4.649085 2.674391 3.403837 39 H 6.179651 5.875513 4.633402 2.675638 3.403785 40 H 3.777285 4.022359 2.685855 4.594600 2.150438 41 H 4.905389 7.146779 6.288568 9.751940 6.912544 42 H 7.650971 10.058713 9.631175 13.907581 10.615032 43 H 6.516476 8.769518 8.653845 13.590493 9.854911 44 H 3.359445 5.097813 4.953221 9.791471 6.061257 45 H 2.575743 3.926567 3.505836 8.032503 4.421616 46 H 2.772014 4.808339 4.204375 8.591926 5.104550 47 H 2.697883 4.501997 4.416646 9.466566 5.610843 48 H 3.440263 5.717032 5.413273 10.251191 6.539374 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407726 1.399490 0.000000 24 C 2.788402 2.425776 1.398924 0.000000 25 C 2.413834 2.788725 2.407915 1.386172 0.000000 26 C 8.008407 9.046039 9.003650 7.910682 6.707527 27 C 8.683908 9.587516 9.346304 8.141022 7.064521 28 C 10.067126 10.971042 10.707412 9.482187 8.429846 29 C 10.820992 11.824574 11.688016 10.518426 9.384669 30 C 10.294428 11.398338 11.424212 10.348702 9.125635 31 C 8.937449 10.065599 10.151251 9.126099 7.870842 32 H 7.926401 8.358557 8.084654 7.338316 6.851605 33 H 9.043254 9.999710 10.059153 9.171688 8.125464 34 H 5.098535 5.984145 5.823920 4.714562 3.533836 35 H 6.793297 8.061639 8.386653 7.535268 6.162754 36 H 2.942338 4.261469 5.271868 5.280250 4.280324 37 H 1.084485 2.133643 3.385876 3.872639 3.401369 38 H 2.147260 1.083894 2.156803 3.407351 3.872590 39 H 3.872375 3.407481 2.156269 1.083982 2.147813 40 H 3.395011 3.872280 3.391183 2.142880 1.083571 41 H 8.245533 9.034238 8.661046 7.403050 6.428327 42 H 11.899117 12.891622 12.727208 11.538059 10.426124 43 H 11.020448 12.176519 12.285922 11.256919 10.001168 44 H 6.998487 8.151139 8.472246 7.719727 6.495224 45 H 5.339975 6.428715 6.725876 6.025065 4.851134 46 H 6.463384 7.450163 7.320460 6.160210 4.928913 47 H 6.816496 7.973345 8.115754 7.142546 5.826597 48 H 7.844906 8.946992 8.939282 7.825633 6.543480 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385408 0.000000 29 C 2.824751 2.428692 1.385056 0.000000 30 C 2.442836 2.786045 2.381188 1.390395 0.000000 31 C 1.394815 2.379018 2.720874 2.393845 1.384224 32 H 5.572056 5.508324 6.292394 7.062224 7.113085 33 H 3.039409 3.518964 3.893972 3.885957 3.446273 34 H 3.197171 3.608548 4.993089 5.876747 5.635452 35 H 2.757124 4.038869 4.997489 5.053946 4.097874 36 H 7.296640 8.317841 9.606325 10.030226 9.206785 37 H 8.305398 9.121447 10.490033 11.129317 10.478468 38 H 10.017225 10.603426 11.987735 12.811038 12.339087 39 H 8.138922 8.185100 9.473595 10.602815 10.574553 40 H 5.903083 6.145418 7.489202 8.493131 8.325154 41 H 2.145680 1.081631 2.146283 3.402935 3.867571 42 H 3.907721 3.404379 2.147173 1.083163 2.162535 43 H 3.409880 3.868967 3.377844 2.162526 1.083423 44 H 2.748635 3.987508 4.922296 4.980867 4.053210 45 H 3.461206 4.469676 5.690348 6.120483 5.429166 46 H 3.332304 3.678773 4.772504 5.478587 5.250862 47 H 4.011266 4.743859 5.668792 5.992889 5.429125 48 H 2.669389 3.205937 3.958302 4.274006 3.879780 31 32 33 34 35 31 C 0.000000 32 H 6.416152 0.000000 33 H 2.987659 4.161766 0.000000 34 H 4.435536 4.999070 4.917432 0.000000 35 H 2.822239 7.126034 4.727906 3.497576 0.000000 36 H 7.843275 8.811764 8.542794 5.245331 5.211431 37 H 9.099626 8.383349 9.217264 5.628665 6.805539 38 H 10.991867 9.103677 10.832880 7.004702 8.928740 39 H 9.428063 7.387996 9.449251 5.000158 8.073221 40 H 7.128130 6.501650 7.550344 2.758987 5.623693 41 H 3.366858 5.164100 4.095431 3.167700 4.521583 42 H 3.386797 7.823042 4.648087 6.929962 6.061495 43 H 2.135386 7.906682 3.970830 6.557127 4.570415 44 H 2.817191 5.159659 2.705735 3.630483 2.567544 45 H 4.112142 4.598725 3.800808 2.535761 3.068518 46 H 4.260298 7.381378 6.168629 2.655913 3.061234 47 H 4.435403 8.581577 6.759696 3.899476 2.514262 48 H 3.079945 7.835969 5.637703 3.749889 2.474135 36 37 38 39 40 36 H 0.000000 37 H 2.336651 0.000000 38 H 4.727104 2.458309 0.000000 39 H 6.290741 4.956573 4.301957 0.000000 40 H 4.746292 4.297249 4.956153 2.472962 0.000000 41 H 8.222505 8.794660 10.072446 7.344590 5.464522 42 H 11.094215 12.212412 13.882538 11.581832 9.514950 43 H 9.715130 11.120618 13.085397 11.535314 9.242392 44 H 5.988134 7.000930 8.947576 8.244564 6.076718 45 H 4.832336 5.444030 7.240916 6.600353 4.559985 46 H 5.819368 6.901103 8.477509 6.381314 4.040890 47 H 5.394115 7.007669 8.907802 7.553371 5.155181 48 H 6.714903 8.126417 9.937806 8.086995 5.700744 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950573 2.519440 0.000000 44 H 4.469920 5.977642 4.533280 0.000000 45 H 4.538881 7.175559 6.084920 1.772513 0.000000 46 H 3.518037 6.438959 6.085611 4.762018 4.407674 47 H 4.912364 6.912924 6.010063 4.911766 4.850893 48 H 3.563295 5.175715 4.578613 4.426099 4.754451 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774202 1.771486 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321930 0.0729795 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5406572532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982037306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000139 0.000007 0.000009 Rot= 1.000000 0.000000 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2857 882. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 -0.000001866 0.000001343 0.000002485 2 9 -0.000000723 0.000001170 0.000001767 3 9 -0.000001247 0.000000085 -0.000000361 4 8 0.000002045 -0.000000269 -0.000005036 5 7 -0.000006495 0.000001547 0.000004349 6 7 0.000002468 -0.000000384 -0.000003493 7 7 0.000003937 0.000001414 0.000002624 8 7 -0.000000701 0.000003180 -0.000001399 9 7 -0.000004878 -0.000000450 -0.000005771 10 6 0.000003297 -0.000001392 -0.000000760 11 6 0.000000880 -0.000006500 -0.000001202 12 6 0.000008023 0.000001973 -0.000002165 13 6 -0.000001952 -0.000002247 0.000005230 14 6 0.000000139 0.000001403 -0.000000989 15 6 -0.000001527 -0.000002228 -0.000000409 16 6 0.000003473 -0.000001583 0.000001503 17 6 0.000001932 0.000000921 -0.000000723 18 6 -0.000000695 -0.000000474 0.000000602 19 6 0.000017049 -0.000011765 0.000012572 20 6 -0.000001808 -0.000000573 -0.000000175 21 6 0.000000412 -0.000001017 0.000000008 22 6 -0.000011609 0.000005050 0.000001467 23 6 -0.000003959 0.000000062 -0.000003905 24 6 -0.000001807 0.000000710 -0.000016206 25 6 0.000002069 -0.000001246 0.000000520 26 6 0.000001254 0.000001463 0.000002060 27 6 -0.000000960 0.000000330 0.000002123 28 6 -0.000001337 0.000000712 -0.000001560 29 6 -0.000001289 0.000001565 0.000002460 30 6 0.000000836 0.000001219 -0.000002046 31 6 0.000002529 0.000001425 0.000002731 32 1 0.000001689 -0.000001835 0.000000441 33 1 -0.000000106 0.000001222 -0.000000202 34 1 -0.000000164 -0.000000851 -0.000000080 35 1 -0.000000727 0.000000960 0.000001705 36 1 -0.000000721 0.000000749 0.000000906 37 1 0.000000404 -0.000000330 0.000000970 38 1 -0.000000178 -0.000001433 0.000001373 39 1 0.000000960 -0.000003332 -0.000002182 40 1 0.000000016 -0.000001510 -0.000000543 41 1 -0.000000640 -0.000000729 0.000000216 42 1 -0.000000344 0.000000906 0.000000069 43 1 -0.000000344 0.000001725 0.000001082 44 1 -0.000000592 0.000003145 0.000000484 45 1 -0.000000704 -0.000000240 -0.000000620 46 1 -0.000003198 0.000002932 0.000000429 47 1 -0.000001481 0.000001550 0.000000399 48 1 -0.000001359 0.000001627 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017049 RMS 0.000003353 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 0.000017484 RMS 0.000001940 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= 1.75D-09 DEPred=-8.21D-11 R=-2.13D+01 Trust test=-2.13D+01 RLast= 3.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00111 0.00333 0.00527 0.00721 Eigenvalues --- 0.00860 0.01073 0.01321 0.01588 0.01745 Eigenvalues --- 0.01808 0.01914 0.01961 0.02076 0.02135 Eigenvalues --- 0.02159 0.02170 0.02180 0.02204 0.02213 Eigenvalues --- 0.02224 0.02238 0.02245 0.02253 0.02262 Eigenvalues --- 0.02272 0.02289 0.02319 0.02436 0.02495 Eigenvalues --- 0.02678 0.03162 0.04029 0.04176 0.04623 Eigenvalues --- 0.04993 0.05175 0.05322 0.05502 0.05608 Eigenvalues --- 0.05630 0.05907 0.06463 0.06540 0.07391 Eigenvalues --- 0.08050 0.08331 0.09102 0.09677 0.12291 Eigenvalues --- 0.13180 0.14227 0.15461 0.15910 0.15948 Eigenvalues --- 0.15973 0.16001 0.16005 0.16011 0.16025 Eigenvalues --- 0.16041 0.16071 0.16148 0.17804 0.18223 Eigenvalues --- 0.19176 0.19513 0.21267 0.21694 0.22239 Eigenvalues --- 0.22715 0.22922 0.23024 0.23602 0.23975 Eigenvalues --- 0.24423 0.24691 0.24843 0.24975 0.25208 Eigenvalues --- 0.25627 0.25791 0.26323 0.27262 0.27613 Eigenvalues --- 0.28180 0.29140 0.29985 0.30624 0.32212 Eigenvalues --- 0.32282 0.33503 0.34207 0.34517 0.34613 Eigenvalues --- 0.34770 0.35014 0.35276 0.35305 0.35412 Eigenvalues --- 0.35502 0.35523 0.35544 0.35607 0.35666 Eigenvalues --- 0.35989 0.36185 0.36401 0.36769 0.37858 Eigenvalues --- 0.38465 0.39036 0.39669 0.42540 0.42642 Eigenvalues --- 0.42805 0.44430 0.45920 0.46513 0.46714 Eigenvalues --- 0.47044 0.47171 0.47537 0.47702 0.47866 Eigenvalues --- 0.48336 0.49418 0.50629 0.51084 0.51684 Eigenvalues --- 0.53319 0.53680 0.54403 0.57270 0.59773 Eigenvalues --- 0.63996 0.67967 1.26066 Eigenvalue 1 is 3.01D-07 Eigenvector: D75 D76 D73 D74 D63 1 0.29632 0.29452 0.28995 0.28815 -0.26714 D65 D18 D67 D19 D17 1 -0.26617 -0.25764 -0.25032 -0.24896 -0.22328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.53425483D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01888 -0.02539 0.03535 0.19588 0.77528 Iteration 1 RMS(Cart)= 0.00005098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73408 0.00000 -0.00002 0.00000 -0.00002 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00001 2.93587 R19 2.06078 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71303 0.00002 0.00004 0.00000 0.00004 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64465 0.00001 0.00002 0.00000 0.00002 2.64468 R38 2.04826 0.00000 0.00001 0.00000 0.00000 2.04827 R39 2.64358 0.00001 0.00003 0.00000 0.00003 2.64361 R40 2.61949 0.00000 -0.00001 0.00000 -0.00001 2.61948 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 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61580 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A5 2.25743 0.00000 -0.00001 0.00000 -0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 -0.00001 2.12253 A11 2.15099 0.00000 0.00001 0.00000 0.00001 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00002 0.00000 0.00002 1.95462 A16 1.90238 0.00000 -0.00002 0.00000 -0.00001 1.90236 A17 1.85871 0.00000 0.00002 0.00000 0.00002 1.85873 A18 1.93051 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89767 0.00000 -0.00001 0.00000 -0.00001 1.89766 A21 1.91443 0.00000 0.00003 0.00000 0.00003 1.91445 A22 1.92936 0.00000 0.00001 0.00000 0.00001 1.92937 A23 1.86884 0.00000 -0.00002 0.00000 -0.00002 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90778 0.00000 -0.00002 0.00000 -0.00003 1.90775 A26 1.92731 0.00000 0.00001 0.00000 0.00001 1.92731 A27 1.94348 0.00000 0.00001 0.00000 0.00001 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00001 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92200 0.00000 -0.00001 0.00000 -0.00002 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89907 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00001 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 -0.00001 0.00000 -0.00001 2.14496 A41 2.15355 0.00000 0.00001 0.00000 0.00001 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11043 0.00000 0.00000 0.00000 -0.00001 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07914 0.00000 0.00001 0.00000 0.00001 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 -0.00001 2.08832 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A58 2.09360 0.00000 -0.00001 0.00000 -0.00001 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 -0.00001 0.00000 -0.00001 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09979 0.00000 0.00001 0.00000 0.00001 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 -0.00001 0.00000 -0.00001 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 -0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14257 0.00000 0.00001 0.00000 0.00001 3.14258 D1 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D2 3.12812 0.00000 -0.00001 0.00000 -0.00001 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11232 0.00000 0.00001 0.00000 0.00001 -3.11231 D5 1.24832 0.00000 -0.00001 0.00001 -0.00001 1.24831 D6 -0.86630 0.00000 -0.00004 0.00000 -0.00003 -0.86633 D7 -2.96650 0.00000 -0.00004 0.00001 -0.00004 -2.96654 D8 0.00553 0.00000 0.00003 0.00000 0.00003 0.00555 D9 3.08556 0.00000 -0.00004 0.00000 -0.00004 3.08552 D10 -0.00680 0.00000 -0.00004 0.00000 -0.00004 -0.00684 D11 3.14110 0.00000 0.00001 0.00000 0.00001 3.14110 D12 -3.08012 0.00000 0.00004 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0.00000 -0.00001 0.00000 -0.00001 -0.02329 D106 3.10757 0.00000 0.00002 0.00000 0.00002 3.10759 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13278 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D114 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 -0.00001 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13970 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00000 0.00001 3.13198 D122 0.00093 0.00000 -0.00002 0.00000 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.769371D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926068 6.673617 2 9 0 -2.014892 10.809264 2.836322 3 9 0 2.403614 9.481349 -0.007269 4 8 0 1.073347 8.394775 4.462058 5 7 0 1.118619 11.163856 5.087825 6 7 0 2.143116 10.900732 5.930191 7 7 0 2.713752 12.533302 4.472700 8 7 0 -0.509806 7.358235 6.485055 9 7 0 3.787467 4.284792 11.983442 10 6 0 3.070782 11.746450 5.522231 11 6 0 1.479512 12.132338 4.227432 12 6 0 -0.105676 10.394837 5.142198 13 6 0 -0.065302 9.168629 4.189072 14 6 0 -1.364246 8.316311 4.369030 15 6 0 -1.369508 7.100382 3.431367 16 6 0 -1.497249 7.857247 5.797583 17 6 0 -2.208350 7.236498 8.038568 18 6 0 -0.889729 7.008642 7.764388 19 6 0 2.997268 4.747738 11.272027 20 6 0 0.110880 6.432113 8.681607 21 6 0 -0.107470 6.402862 10.064214 22 6 0 0.833247 5.848476 10.917199 23 6 0 2.017928 5.320057 10.391925 24 6 0 2.251916 5.352309 9.013072 25 6 0 1.301913 5.905502 8.168719 26 6 0 0.057828 9.654016 2.747339 27 6 0 1.183289 9.331064 1.991478 28 6 0 1.306168 9.807586 0.696415 29 6 0 0.343040 10.607168 0.103598 30 6 0 -0.785413 10.935788 0.846428 31 6 0 -0.906478 10.458242 2.140018 32 1 0 4.037293 11.802103 6.002555 33 1 0 0.820309 12.509003 3.458611 34 1 0 0.916358 7.957477 5.317654 35 1 0 -2.220430 8.951936 4.132428 36 1 0 -2.756607 7.022895 8.943897 37 1 0 -1.010541 6.831329 10.484915 38 1 0 0.658953 5.831193 11.986851 39 1 0 3.171149 4.943722 8.609229 40 1 0 1.477225 5.927238 7.099645 41 1 0 1.959076 8.713575 2.423667 42 1 0 0.474336 10.962713 -0.911090 43 1 0 -1.570833 11.558037 0.434450 44 1 0 -0.945004 11.045720 4.894968 45 1 0 -0.214964 10.059214 6.173885 46 1 0 -0.487572 6.482533 3.612473 47 1 0 -2.263698 6.495432 3.598361 48 1 0 -1.361891 7.422259 2.387612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727358 5.419647 0.000000 4 O 4.651716 4.243818 4.788021 0.000000 5 N 5.467717 3.874775 5.517429 2.839267 0.000000 6 N 5.980940 5.183571 6.110314 3.095099 1.352187 7 N 7.656845 5.292458 5.429615 4.451791 2.190482 8 N 2.553376 5.242913 7.426029 2.770073 4.368840 9 N 9.349627 12.645390 13.141401 8.990530 10.099198 10 C 7.258059 5.827220 6.012584 4.043196 2.083042 11 C 6.608461 3.987050 5.080788 3.766881 1.344796 12 C 4.095297 3.022237 5.800691 2.419283 1.446804 13 C 4.035221 2.884877 4.878793 1.403529 2.488042 14 C 2.848384 2.997891 5.891187 2.440629 3.845750 15 C 3.718429 3.811352 5.632911 2.950478 5.044447 16 C 1.733991 4.213243 7.179885 2.946273 4.275532 17 C 1.718385 6.313909 9.541754 4.990247 5.932937 18 C 2.539956 6.324283 8.795400 4.084167 5.335097 19 C 8.192653 11.533644 12.246715 7.961032 9.107153 20 C 3.986521 7.605637 9.489523 4.752155 6.026624 21 C 4.705034 8.677388 10.826699 6.061865 6.995342 22 C 6.079275 9.900600 11.619287 6.943352 7.894067 23 C 6.761464 10.172618 11.207513 6.746069 7.943061 24 C 6.292606 9.280961 9.921620 5.599764 7.103942 25 C 4.975589 7.967592 8.991508 4.470801 6.097195 26 C 5.263408 2.374592 3.622208 2.357377 2.980397 27 C 6.428859 3.623147 2.346651 2.644331 3.598704 28 C 7.598821 4.075782 1.343872 4.028685 4.599904 29 C 7.840697 3.615033 2.350686 4.942084 5.074834 30 C 6.919824 2.342500 3.607504 4.794216 4.654760 31 C 5.595999 1.355226 4.064711 3.683676 3.645335 32 H 8.055197 6.902152 6.646262 4.771581 3.124540 33 H 6.773031 3.363736 4.866813 4.242382 2.133717 34 H 4.137099 4.783505 5.734887 0.973612 3.220962 35 H 2.847017 2.274160 6.228897 3.356792 4.117598 36 H 2.454658 7.224210 10.620511 6.052891 6.858150 37 H 4.432944 8.679497 11.347467 6.562146 7.241042 38 H 6.778574 10.754664 12.658057 7.960288 8.731846 39 H 7.115231 9.727593 9.768481 5.788745 7.436614 40 H 4.914428 7.362403 7.999883 3.634381 5.621226 41 H 6.572389 4.511609 2.587768 2.245259 3.715909 42 H 8.874970 4.501433 2.594888 5.985301 6.036765 43 H 7.357878 2.554768 4.505994 5.763639 5.389102 44 H 4.133567 2.332079 6.139417 3.359860 2.075979 45 H 3.537298 3.865442 6.737770 2.713015 2.044065 46 H 4.210346 4.653570 5.518550 2.610543 5.164426 47 H 3.469074 4.387682 6.610604 3.935651 5.954221 48 H 4.613156 3.478442 4.914707 3.343575 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460398 6.420453 0.000000 9 N 9.116819 11.207231 7.625278 0.000000 10 C 1.319937 1.359456 5.744917 9.896324 0.000000 11 C 2.203772 1.320711 5.643253 11.272370 2.087475 12 C 2.435964 3.601448 3.344778 9.964528 3.472918 13 C 3.302844 4.373169 2.957473 9.972356 4.272879 14 C 4.627963 5.867182 2.474983 10.038554 5.724089 15 C 5.746765 6.875610 3.182858 10.375930 6.758242 16 C 4.746855 6.430655 1.302565 8.885691 6.005715 17 C 6.066887 8.062173 2.305055 7.760439 7.385178 18 C 5.264104 7.371714 1.379584 6.862648 6.569608 19 C 8.192931 10.340514 6.483005 1.159675 9.058009 20 C 5.627507 7.855848 2.463289 5.387986 6.854550 21 C 6.510462 8.763939 3.726257 4.831168 7.699664 22 C 7.218815 9.473899 4.871043 3.508475 8.300502 23 C 7.146095 9.356939 5.080083 2.595374 8.131479 24 C 6.348306 8.508521 4.247554 3.510072 7.330862 25 C 5.538136 7.718910 2.868358 4.832886 6.652027 26 C 4.004157 4.280314 4.423046 11.315669 4.599586 27 C 4.347250 4.330485 5.191422 11.492865 4.675781 28 C 5.411825 4.865300 6.542586 12.808398 5.491953 29 C 6.105377 5.330977 7.211512 13.891263 6.172529 30 C 5.867039 5.286403 6.683484 13.754274 6.114781 31 C 4.884795 4.780517 5.352265 12.531464 5.377494 32 H 2.098955 2.151016 6.376274 9.609546 1.080719 33 H 3.231882 2.148044 6.120375 12.211241 3.147164 34 H 3.246981 4.988261 1.938003 8.134163 4.363452 35 H 5.105907 6.106400 3.316772 10.932313 6.143108 36 H 6.937386 8.959968 3.347607 7.717573 8.244891 37 H 6.873944 9.084580 4.065372 5.634830 8.089737 38 H 8.036547 10.276328 5.828174 3.489838 9.088371 39 H 6.612115 8.655738 4.887885 3.492757 7.471060 40 H 5.152346 7.215948 2.524631 5.646797 6.236255 41 H 4.136814 4.399816 4.942387 10.693289 4.476083 42 H 7.042144 6.038785 8.286359 14.894308 6.981647 43 H 6.665480 5.967936 7.441367 14.662560 6.889528 44 H 3.260244 3.972116 4.039223 10.879011 4.124442 45 H 2.515567 4.194344 2.734784 9.116707 3.750672 46 H 5.640285 6.899295 3.003178 9.652935 6.634597 47 H 6.653127 7.873713 3.486197 10.574171 7.728592 48 H 6.077393 6.861575 4.185593 11.333116 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342378 1.553598 0.000000 14 C 4.761205 2.549914 1.563997 0.000000 15 C 5.837056 3.921435 2.559828 1.535487 0.000000 16 C 5.440853 2.967384 2.521408 1.506384 2.487597 17 C 7.217640 4.773396 4.810863 3.917144 4.684921 18 C 6.661504 4.353957 4.257712 3.669281 4.360468 19 C 10.318053 8.893412 8.893360 8.911166 9.277910 20 C 7.362431 5.317659 5.263310 4.931989 5.495739 21 C 8.331472 6.337359 6.493731 6.138070 6.787779 22 C 9.200954 7.409562 7.556355 7.334692 7.902979 23 C 9.203154 7.604125 7.591228 7.529403 7.943151 24 C 8.334731 6.780044 6.573034 6.590073 6.879382 25 C 7.371483 5.594217 5.324928 5.230491 5.568369 26 C 3.217755 2.512151 1.526223 2.538037 3.004368 27 C 3.596439 3.566522 2.532742 3.629381 3.683205 28 C 4.231147 4.701399 3.806290 4.779446 4.687020 29 C 4.541335 5.062995 4.350544 5.133883 5.128783 30 C 4.241793 4.382729 3.848984 4.427802 4.661911 31 C 3.585086 3.107795 2.563065 3.125046 3.627286 32 H 3.130872 4.459237 5.201460 6.632931 7.612535 33 H 1.080514 2.856853 3.532135 4.814542 5.835172 34 H 4.351459 2.648785 1.924641 2.495957 3.085105 35 H 4.879913 2.752051 2.166735 1.092269 2.154950 36 H 8.142245 5.731522 5.869894 4.953888 5.684895 37 H 8.570715 6.485522 6.781894 6.303518 7.067799 38 H 10.029273 8.262008 8.512836 8.264402 8.883794 39 H 8.587082 7.243793 6.918254 7.065653 7.216579 40 H 6.837607 5.128022 4.621411 4.608458 4.789198 41 H 3.895060 3.805293 2.724305 3.871269 3.833709 42 H 5.364962 6.107470 5.433378 6.185749 6.097073 43 H 4.901136 5.065828 4.698200 5.102194 5.375196 44 H 2.739457 1.090524 2.189894 2.811059 4.229424 45 H 3.310252 1.090397 2.180601 2.759722 4.196316 46 H 6.013975 4.218060 2.779549 2.168796 1.091947 47 H 6.795739 4.716551 3.511106 2.172221 1.092441 48 H 5.800289 4.242882 2.824219 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035110 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775559 2.453673 2.420810 23 C 6.316786 5.203121 4.267287 1.435700 2.792614 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750361 10.265581 6.752704 27 C 4.883016 7.242770 6.558776 10.508377 7.369654 28 C 6.138800 8.536365 7.912793 11.845059 8.751332 29 C 6.585604 8.990815 8.553176 12.888430 9.542914 30 C 5.873504 8.211965 7.955598 12.700147 9.081655 31 C 4.526805 6.845977 6.597997 11.456119 7.748362 32 H 6.799636 7.999884 7.096258 8.866400 7.171529 33 H 5.699184 7.612365 7.191518 11.226124 8.044351 34 H 2.462899 4.205589 3.185710 7.077229 3.780438 35 H 2.119923 4.266240 4.328775 9.791502 5.699083 36 H 3.490190 1.079737 2.208319 6.610870 2.939438 37 H 4.822912 2.753820 2.728974 4.585131 2.160759 38 H 6.860112 5.077917 4.649085 2.674428 3.403840 39 H 6.179638 5.875499 4.633399 2.675656 3.403791 40 H 3.777274 4.022338 2.685850 4.594618 2.150442 41 H 4.905383 7.146769 6.288545 9.751880 6.912504 42 H 7.650970 10.058720 9.631162 13.907531 10.615002 43 H 6.516475 8.769535 8.653837 13.590466 9.854890 44 H 3.359471 5.097885 4.953244 9.791474 6.061262 45 H 2.575755 3.926621 3.505852 8.032512 4.421618 46 H 2.772001 4.808312 4.204394 8.591996 5.104587 47 H 2.697881 4.501964 4.416668 9.466643 5.610883 48 H 3.440267 5.717019 5.413293 10.251251 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045994 9.003604 7.910633 6.707493 27 C 8.683864 9.587463 9.346246 8.140960 7.064478 28 C 10.067084 10.970990 10.707354 9.482126 8.429804 29 C 10.820953 11.824526 11.687962 10.518368 9.384629 30 C 10.294397 11.398299 11.424170 10.348655 9.125603 31 C 8.937416 10.065559 10.151210 9.126054 7.870811 32 H 7.926407 8.358546 8.084635 7.338298 6.851603 33 H 9.043215 9.999666 10.059129 9.171685 8.125471 34 H 5.098518 5.984120 5.823888 4.714523 3.533811 35 H 6.793267 8.061608 8.386628 7.535242 6.162735 36 H 2.942359 4.261482 5.271871 5.280240 4.280310 37 H 1.084486 2.133641 3.385885 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245482 9.034178 8.660979 7.402980 6.428278 42 H 11.899077 12.891573 12.727151 11.537998 10.426082 43 H 11.020418 12.176482 12.285883 11.256874 10.001136 44 H 6.998479 8.151122 8.472233 7.719715 6.495223 45 H 5.339955 6.428692 6.725866 6.025066 4.851144 46 H 6.463420 7.450209 7.320509 6.160250 4.928955 47 H 6.816535 7.973394 8.115808 7.142590 5.826643 48 H 7.844932 8.947026 8.939321 7.825663 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571970 5.508186 6.292238 7.062087 7.112991 33 H 3.039447 3.519024 3.894026 3.885985 3.446281 34 H 3.197160 3.608523 4.993065 5.876728 5.635443 35 H 2.757145 4.038899 4.997521 5.053972 4.097894 36 H 7.296655 8.317846 9.606331 10.030240 9.206809 37 H 8.305363 9.121405 10.489994 11.129280 10.478440 38 H 10.017180 10.603372 11.987682 12.810988 12.339047 39 H 8.138881 8.185047 9.473539 10.602762 10.574512 40 H 5.903060 6.145388 7.489172 8.493102 8.325132 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987472 4.922256 4.980824 4.053175 45 H 3.461188 4.469658 5.690328 6.120458 5.429143 46 H 3.332299 3.678795 4.772512 5.478570 5.250827 47 H 4.011281 4.743902 5.668827 5.992898 5.429109 48 H 2.669409 3.205994 3.958342 4.274009 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416076 0.000000 33 H 2.987659 4.161772 0.000000 34 H 4.435530 4.999047 4.917485 0.000000 35 H 2.822255 7.126003 4.727880 3.497591 0.000000 36 H 7.843300 8.811889 8.542838 5.245355 5.211422 37 H 9.099595 8.383362 9.217209 5.628653 6.805505 38 H 10.991827 9.103666 10.832823 7.004679 8.928709 39 H 9.428025 7.387986 9.449275 5.000127 8.073206 40 H 7.128108 6.501660 7.550384 2.758973 5.623684 41 H 3.366856 5.163955 4.095507 3.167666 4.521609 42 H 3.386798 7.822898 4.648118 6.929940 6.061523 43 H 2.135387 7.906607 3.970824 6.557121 4.570424 44 H 2.817156 5.159666 2.705670 3.630506 2.567510 45 H 4.112116 4.598772 3.800786 2.535807 3.068470 46 H 4.260266 7.381377 6.168677 2.655960 3.061226 47 H 4.435389 8.581573 6.759710 3.899525 2.514262 48 H 3.079918 7.835945 5.637731 3.749936 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290728 4.956590 4.301984 0.000000 40 H 4.746268 4.297256 4.956165 2.472959 0.000000 41 H 8.222497 8.794612 10.072384 7.344528 5.464487 42 H 11.094229 12.212376 13.882487 11.581775 9.514918 43 H 9.715157 11.120591 13.085360 11.535275 9.242368 44 H 5.988226 7.000921 8.947556 8.244564 6.076730 45 H 4.832406 5.444002 7.240888 6.600372 4.560017 46 H 5.819330 6.901132 8.477557 6.381360 4.040935 47 H 5.394064 7.007700 8.907853 7.553421 5.155224 48 H 6.714879 8.126436 9.937841 8.087034 5.700782 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469889 5.977602 4.533249 0.000000 45 H 4.538868 7.175536 6.084897 1.772508 0.000000 46 H 3.518081 6.438936 6.085559 4.762007 4.407697 47 H 4.912422 6.912928 6.010023 4.911748 4.850894 48 H 3.563372 5.175710 4.578555 4.426070 4.754454 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5421187821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4996651830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000139 -0.000013 -0.000003 Rot= 1.000000 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3288 3003. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000011 0.000001449 0.000000628 2 9 0.000000457 0.000001569 0.000000848 3 9 -0.000000888 0.000000035 -0.000000543 4 8 -0.000000251 -0.000000523 -0.000000035 5 7 0.000001350 -0.000000003 -0.000000092 6 7 0.000001448 -0.000000761 -0.000000018 7 7 0.000001717 -0.000001045 0.000000021 8 7 -0.000000677 0.000000209 0.000000130 9 7 -0.000000448 -0.000002742 -0.000001984 10 6 0.000001520 -0.000001437 0.000000058 11 6 0.000001193 -0.000000408 0.000000849 12 6 0.000000354 -0.000000234 0.000000587 13 6 -0.000000132 0.000001083 0.000000025 14 6 -0.000000408 0.000000693 0.000000723 15 6 -0.000001118 0.000001529 0.000000296 16 6 -0.000000040 0.000000959 0.000000397 17 6 -0.000000084 0.000000773 0.000000327 18 6 0.000000100 0.000000077 -0.000000049 19 6 0.000000109 -0.000002563 -0.000001198 20 6 0.000000010 -0.000000572 -0.000000101 21 6 0.000000304 -0.000000731 -0.000000315 22 6 0.000000307 -0.000001295 -0.000000887 23 6 -0.000000363 -0.000001601 -0.000001232 24 6 -0.000000600 -0.000001526 -0.000001037 25 6 -0.000000353 -0.000001097 -0.000000763 26 6 -0.000000176 0.000000560 0.000000498 27 6 -0.000000314 0.000000136 -0.000000256 28 6 -0.000001013 0.000000429 0.000000529 29 6 -0.000000424 0.000001112 0.000000069 30 6 -0.000000036 0.000001381 0.000000857 31 6 -0.000000224 0.000001387 0.000000868 32 1 0.000001763 -0.000001756 -0.000000470 33 1 0.000001366 0.000000136 0.000000532 34 1 -0.000000201 -0.000000104 -0.000000483 35 1 -0.000000397 0.000001423 0.000000833 36 1 0.000000410 0.000000781 0.000000568 37 1 0.000000580 -0.000000321 0.000000113 38 1 0.000000494 -0.000001417 -0.000000527 39 1 -0.000000772 -0.000001961 -0.000001503 40 1 -0.000000738 -0.000000835 -0.000000796 41 1 -0.000000774 -0.000000143 -0.000000431 42 1 -0.000000695 0.000001162 0.000000496 43 1 0.000000021 0.000001882 0.000001058 44 1 0.000001065 0.000000683 0.000000698 45 1 0.000000985 0.000000240 0.000000530 46 1 -0.000001526 0.000000697 -0.000000205 47 1 -0.000001552 0.000001467 0.000000267 48 1 -0.000001363 0.000001223 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002742 RMS 0.000000912 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 0.000000447 RMS 0.000000096 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= -1.70D-09 DEPred=-1.77D-09 R= 9.59D-01 Trust test= 9.59D-01 RLast= 3.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00052 0.00267 0.00427 0.00536 Eigenvalues --- 0.00730 0.00852 0.01239 0.01566 0.01661 Eigenvalues --- 0.01785 0.01883 0.01959 0.02049 0.02091 Eigenvalues --- 0.02146 0.02169 0.02172 0.02196 0.02201 Eigenvalues --- 0.02214 0.02236 0.02245 0.02247 0.02258 Eigenvalues --- 0.02270 0.02282 0.02311 0.02359 0.02501 Eigenvalues --- 0.02779 0.02892 0.03136 0.04205 0.04579 Eigenvalues --- 0.04844 0.04951 0.05339 0.05510 0.05563 Eigenvalues --- 0.05610 0.05968 0.06348 0.07260 0.07679 Eigenvalues --- 0.07997 0.08412 0.08991 0.09571 0.11811 Eigenvalues --- 0.13518 0.14991 0.15179 0.15593 0.15956 Eigenvalues --- 0.15985 0.15993 0.16001 0.16004 0.16012 Eigenvalues --- 0.16023 0.16079 0.16179 0.17602 0.18288 Eigenvalues --- 0.18430 0.19450 0.19817 0.21235 0.21674 Eigenvalues --- 0.22025 0.22807 0.22882 0.23529 0.23836 Eigenvalues --- 0.24062 0.24456 0.24785 0.24818 0.24992 Eigenvalues --- 0.25229 0.25654 0.26019 0.26837 0.27576 Eigenvalues --- 0.28451 0.29058 0.29353 0.30187 0.30556 Eigenvalues --- 0.31676 0.33532 0.34411 0.34505 0.34566 Eigenvalues --- 0.34699 0.34977 0.35106 0.35173 0.35484 Eigenvalues --- 0.35501 0.35520 0.35558 0.35595 0.35654 Eigenvalues --- 0.35835 0.36275 0.36318 0.36555 0.37295 Eigenvalues --- 0.38696 0.39708 0.39882 0.41551 0.42475 Eigenvalues --- 0.42702 0.44229 0.44961 0.46062 0.46390 Eigenvalues --- 0.46714 0.47020 0.47283 0.47614 0.47915 Eigenvalues --- 0.48120 0.48921 0.49240 0.50568 0.52566 Eigenvalues --- 0.53505 0.54062 0.54682 0.56560 0.59875 Eigenvalues --- 0.64081 0.68589 1.27266 Eigenvalue 1 is 2.35D-07 Eigenvector: D63 D65 D17 D67 D2 1 -0.27437 -0.26762 0.24481 -0.23946 0.22877 D19 D50 D51 D27 D18 1 0.22037 0.21259 0.21060 -0.20410 0.18829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.15843826D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15843 0.01734 0.02272 0.60690 0.19462 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.230481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992093 7.926063 6.673622 2 9 0 -2.014901 10.809250 2.836311 3 9 0 2.403629 9.481360 -0.007256 4 8 0 1.073347 8.394783 4.462066 5 7 0 1.118622 11.163867 5.087811 6 7 0 2.143126 10.900749 5.930171 7 7 0 2.713748 12.533314 4.472669 8 7 0 -0.509804 7.358248 6.485066 9 7 0 3.787455 4.284761 11.983439 10 6 0 3.070787 11.746467 5.522200 11 6 0 1.479508 12.132345 4.227410 12 6 0 -0.105673 10.394850 5.142198 13 6 0 -0.065302 9.168638 4.189078 14 6 0 -1.364246 8.316319 4.369040 15 6 0 -1.369509 7.100388 3.431380 16 6 0 -1.497247 7.857258 5.797594 17 6 0 -2.208354 7.236486 8.038571 18 6 0 -0.889730 7.008642 7.764395 19 6 0 2.997259 4.747715 11.272026 20 6 0 0.110879 6.432109 8.681612 21 6 0 -0.107474 6.402848 10.064219 22 6 0 0.833241 5.848456 10.917201 23 6 0 2.017923 5.320042 10.391926 24 6 0 2.251915 5.352305 9.013075 25 6 0 1.301914 5.905504 8.168723 26 6 0 0.057830 9.654018 2.747343 27 6 0 1.183297 9.331074 1.991488 28 6 0 1.306176 9.807590 0.696424 29 6 0 0.343044 10.607160 0.103598 30 6 0 -0.785414 10.935774 0.846422 31 6 0 -0.906481 10.458234 2.140014 32 1 0 4.037302 11.802125 6.002516 33 1 0 0.820301 12.509002 3.458589 34 1 0 0.916359 7.957489 5.317664 35 1 0 -2.220432 8.951943 4.132438 36 1 0 -2.756611 7.022870 8.943897 37 1 0 -1.010546 6.831311 10.484922 38 1 0 0.658944 5.831164 11.986852 39 1 0 3.171150 4.943722 8.609231 40 1 0 1.477230 5.927249 7.099650 41 1 0 1.959088 8.713594 2.423683 42 1 0 0.474340 10.962701 -0.911092 43 1 0 -1.570838 11.558015 0.434437 44 1 0 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6.313919 9.541759 4.990251 5.932965 18 C 2.539957 6.324290 8.795402 4.084169 5.335117 19 C 8.192652 11.533657 12.246713 7.961036 9.107184 20 C 3.986522 7.605646 9.489524 4.752158 6.026648 21 C 4.705036 8.677403 10.826702 6.061870 6.995374 22 C 6.079277 9.900615 11.619289 6.943357 7.894101 23 C 6.761464 10.172630 11.207512 6.746073 7.943090 24 C 6.292606 9.280969 9.921617 5.599766 7.103964 25 C 4.975590 7.967598 8.991505 4.470801 6.097213 26 C 5.263414 2.374592 3.622209 2.357376 2.980388 27 C 6.428866 3.623147 2.346651 2.644331 3.598685 28 C 7.598827 4.075781 1.343872 4.028684 4.599886 29 C 7.840704 3.615033 2.350686 4.942084 5.074823 30 C 6.919831 2.342499 3.607504 4.794216 4.654757 31 C 5.596005 1.355226 4.064711 3.683676 3.645335 32 H 8.055224 6.902161 6.646217 4.771583 3.124540 33 H 6.773043 3.363742 4.866787 4.242381 2.133717 34 H 4.137101 4.783507 5.734887 0.973612 3.220963 35 H 2.847017 2.274154 6.228907 3.356793 4.117600 36 H 2.454660 7.224224 10.620517 6.052895 6.858184 37 H 4.432947 8.679514 11.347472 6.562153 7.241077 38 H 6.778576 10.754683 12.658060 7.960295 8.731884 39 H 7.115231 9.727598 9.768475 5.788746 7.436631 40 H 4.914428 7.362403 7.999877 3.634377 5.621234 41 H 6.572396 4.511610 2.587768 2.245258 3.715885 42 H 8.874977 4.501432 2.594889 5.985301 6.036754 43 H 7.357885 2.554767 4.505993 5.763639 5.389103 44 H 4.133586 2.332093 6.139407 3.359859 2.075979 45 H 3.537321 3.865455 6.737765 2.713019 2.044067 46 H 4.210336 4.653559 5.518562 2.610543 5.164425 47 H 3.469062 4.387665 6.610616 3.935650 5.954220 48 H 4.613151 3.478425 4.914720 3.343574 5.238661 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460410 6.420462 0.000000 9 N 9.116861 11.207280 7.625278 0.000000 10 C 1.319937 1.359456 5.744929 9.896376 0.000000 11 C 2.203772 1.320711 5.643259 11.272407 2.087475 12 C 2.435967 3.601449 3.344782 9.964548 3.472920 13 C 3.302842 4.373166 2.957475 9.972364 4.272876 14 C 4.627965 5.867181 2.474983 10.038554 5.724090 15 C 5.746764 6.875605 3.182858 10.375921 6.758240 16 C 4.746865 6.430661 1.302564 8.885691 6.005724 17 C 6.066922 8.062204 2.305054 7.760438 7.385213 18 C 5.264132 7.371737 1.379583 6.862646 6.569636 19 C 8.192971 10.340560 6.483005 1.159674 9.058058 20 C 5.627539 7.855879 2.463290 5.387984 6.854585 21 C 6.510504 8.763980 3.726258 4.831166 7.699710 22 C 7.218860 9.473945 4.871044 3.508473 8.300553 23 C 7.146134 9.356980 5.080083 2.595373 8.131525 24 C 6.348335 8.508552 4.247555 3.510071 7.330897 25 C 5.538161 7.718935 2.868360 4.832885 6.652056 26 C 4.004147 4.280303 4.423047 11.315675 4.599575 27 C 4.347227 4.330460 5.191424 11.492867 4.675754 28 C 5.411801 4.865270 6.542587 12.808399 5.491923 29 C 6.105362 5.330955 7.211513 13.891268 6.172508 30 C 5.867033 5.286392 6.683484 13.754281 6.114770 31 C 4.884794 4.780512 5.352265 12.531473 5.377489 32 H 2.098956 2.151015 6.376290 9.609611 1.080718 33 H 3.231882 2.148044 6.120377 12.211274 3.147164 34 H 3.246983 4.988266 1.938004 8.134167 4.363456 35 H 5.105911 6.106399 3.316771 10.932315 6.143110 36 H 6.937428 8.960006 3.347606 7.717568 8.244934 37 H 6.873989 9.084623 4.065372 5.634828 8.089786 38 H 8.036596 10.276380 5.828174 3.489836 9.088428 39 H 6.612138 8.655765 4.887887 3.492755 7.471089 40 H 5.152359 7.215962 2.524634 5.646796 6.236271 41 H 4.136783 4.399786 4.942391 10.693289 4.476048 42 H 7.042127 6.038762 8.286361 14.894312 6.981624 43 H 6.665479 5.967931 7.441367 14.662570 6.889523 44 H 3.260246 3.972114 4.039227 10.879032 4.124442 45 H 2.515572 4.194345 2.734795 9.116729 3.750676 46 H 5.640285 6.899294 3.003176 9.652923 6.634597 47 H 6.653129 7.873709 3.486198 10.574160 7.728592 48 H 6.077389 6.861567 4.185592 11.333108 6.940674 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342374 1.553597 0.000000 14 C 4.761202 2.549915 1.563998 0.000000 15 C 5.837049 3.921435 2.559828 1.535487 0.000000 16 C 5.440855 2.967388 2.521410 1.506384 2.487596 17 C 7.217666 4.773416 4.810871 3.917144 4.684911 18 C 6.661522 4.353971 4.257717 3.669281 4.360461 19 C 10.318087 8.893430 8.893368 8.911166 9.277902 20 C 7.362455 5.317674 5.263316 4.931990 5.495733 21 C 8.331505 6.337379 6.493740 6.138071 6.787772 22 C 9.200990 7.409583 7.556364 7.334693 7.902972 23 C 9.203185 7.604143 7.591235 7.529403 7.943144 24 C 8.334754 6.780057 6.573039 6.590073 6.879377 25 C 7.371502 5.594228 5.324932 5.230491 5.568364 26 C 3.217743 2.512149 1.526223 2.538039 3.004368 27 C 3.596417 3.566516 2.532743 3.629388 3.683214 28 C 4.231122 4.701393 3.806290 4.779451 4.687027 29 C 4.541318 5.062994 4.350545 5.133886 5.128784 30 C 4.241785 4.382732 3.848984 4.427802 4.661905 31 C 3.585082 3.107799 2.563065 3.125045 3.627278 32 H 3.130872 4.459239 5.201459 6.632934 7.612534 33 H 1.080514 2.856853 3.532129 4.814536 5.835161 34 H 4.351460 2.648785 1.924642 2.495958 3.085106 35 H 4.879911 2.752054 2.166738 1.092269 2.154949 36 H 8.142277 5.731547 5.869904 4.953888 5.684884 37 H 8.570751 6.485545 6.781905 6.303520 7.067794 38 H 10.029314 8.262032 8.512846 8.264403 8.883786 39 H 8.587101 7.243803 6.918258 7.065653 7.216574 40 H 6.837615 5.128027 4.621411 4.608457 4.789194 41 H 3.895034 3.805284 2.724305 3.871278 3.833724 42 H 5.364945 6.107469 5.433379 6.185752 6.097073 43 H 4.901133 5.065833 4.698200 5.102192 5.375187 44 H 2.739453 1.090524 2.189891 2.811058 4.229421 45 H 3.310252 1.090397 2.180604 2.759728 4.196322 46 H 6.013971 4.218061 2.779550 2.168796 1.091947 47 H 6.795733 4.716552 3.511107 2.172221 1.092441 48 H 5.800280 4.242882 2.824219 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614198 5.702977 0.000000 20 C 3.596482 2.537591 1.474753 4.228311 0.000000 21 C 4.717083 3.035112 2.503618 3.719896 1.400049 22 C 5.973010 4.411853 3.775560 2.453671 2.420809 23 C 6.316786 5.203121 4.267287 1.435699 2.792613 24 C 5.538080 4.939008 3.764650 2.454368 2.420719 25 C 4.155347 3.756386 2.486705 3.720908 1.399619 26 C 3.866606 6.243168 5.750365 10.265587 6.752708 27 C 4.883020 7.242776 6.558779 10.508379 7.369657 28 C 6.138804 8.536371 7.912795 11.845060 8.751334 29 C 6.585607 8.990822 8.553180 12.888434 9.542918 30 C 5.873505 8.211973 7.955602 12.700154 9.081660 31 C 4.526805 6.845985 6.598002 11.456127 7.748368 32 H 6.799647 7.999925 7.096290 8.866460 7.171570 33 H 5.699183 7.612385 7.191532 11.226153 8.044369 34 H 2.462899 4.205593 3.185712 7.077232 3.780440 35 H 2.119923 4.266241 4.328775 9.791504 5.699084 36 H 3.490190 1.079737 2.208319 6.610865 2.939437 37 H 4.822913 2.753823 2.728976 4.585129 2.160759 38 H 6.860113 5.077919 4.649085 2.674427 3.403840 39 H 6.179639 5.875499 4.633399 2.675655 3.403791 40 H 3.777274 4.022338 2.685851 4.594617 2.150442 41 H 4.905389 7.146775 6.288548 9.751880 6.912505 42 H 7.650973 10.058727 9.631165 13.907535 10.615005 43 H 6.516476 8.769543 8.653842 13.590475 9.854896 44 H 3.359475 5.097908 4.953259 9.791494 6.061279 45 H 2.575765 3.926650 3.505874 8.032534 4.421640 46 H 2.772000 4.808298 4.204385 8.591984 5.104578 47 H 2.697881 4.501950 4.416661 9.466633 5.610877 48 H 3.440267 5.717011 5.413288 10.251242 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788415 2.425798 1.398936 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008378 9.046002 9.003609 7.910635 6.707494 27 C 8.683870 9.587467 9.346248 8.140960 7.064477 28 C 10.067089 10.970994 10.707355 9.482124 8.429802 29 C 10.820961 11.824533 11.687966 10.518369 9.384629 30 C 10.294407 11.398309 11.424176 10.348658 9.125605 31 C 8.937427 10.065570 10.151217 9.126058 7.870813 32 H 7.926461 8.358607 8.084690 7.338341 6.851638 33 H 9.043243 9.999697 10.059156 9.171703 8.125485 34 H 5.098522 5.984125 5.823891 4.714526 3.533813 35 H 6.793269 8.061611 8.386630 7.535244 6.162736 36 H 2.942359 4.261481 5.271868 5.280237 4.280307 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872391 3.407505 2.156281 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245485 9.034180 8.660979 7.402979 6.428277 42 H 11.899085 12.891580 12.727155 11.537998 10.426081 43 H 11.020430 12.176494 12.285890 11.256878 10.001138 44 H 6.998501 8.151145 8.472251 7.719729 6.495234 45 H 5.339981 6.428718 6.725888 6.025084 4.851161 46 H 6.463410 7.450198 7.320499 6.160241 4.928947 47 H 6.816526 7.973384 8.115799 7.142584 5.826638 48 H 7.844927 8.947020 8.939313 7.825657 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571958 5.508157 6.292205 7.062063 7.112979 33 H 3.039435 3.519003 3.894003 3.885967 3.446271 34 H 3.197160 3.608523 4.993065 5.876728 5.635443 35 H 2.757150 4.038908 4.997529 5.053980 4.097898 36 H 7.296664 8.317852 9.606337 10.030249 9.206820 37 H 8.305373 9.121413 10.490001 11.129291 10.478453 38 H 10.017190 10.603378 11.987688 12.810998 12.339060 39 H 8.138882 8.185044 9.473535 10.602760 10.574512 40 H 5.903057 6.145384 7.489167 8.493097 8.325127 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748600 3.987464 4.922248 4.980822 4.053177 45 H 3.461189 4.469654 5.690325 6.120459 5.429147 46 H 3.332300 3.678804 4.772519 5.478571 5.250822 47 H 4.011281 4.743910 5.668833 5.992898 5.429102 48 H 2.669409 3.206005 3.958350 4.274010 3.879743 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987652 4.161771 0.000000 34 H 4.435530 4.999053 4.917485 0.000000 35 H 2.822257 7.126007 4.727875 3.497593 0.000000 36 H 7.843311 8.811938 8.542865 5.245358 5.211424 37 H 9.099609 8.383419 9.217241 5.628658 6.805509 38 H 10.991841 9.103733 10.832859 7.004684 8.928712 39 H 9.428027 7.388022 9.449289 5.000129 8.073207 40 H 7.128106 6.501680 7.550388 2.758972 5.623684 41 H 3.366856 5.163918 4.095484 3.167666 4.521620 42 H 3.386798 7.822871 4.648101 6.929941 6.061529 43 H 2.135387 7.906600 3.970820 6.557121 4.570426 44 H 2.817158 5.159667 2.705666 3.630506 2.567511 45 H 4.112122 4.598777 3.800785 2.535811 3.068476 46 H 4.260260 7.381378 6.168669 2.655962 3.061226 47 H 4.435380 8.581575 6.759699 3.899527 2.514260 48 H 3.079910 7.835939 5.637718 3.749937 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290724 4.956591 4.301983 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222503 8.794617 10.072388 7.344525 5.464483 42 H 11.094238 12.212387 13.882497 11.581772 9.514912 43 H 9.715168 11.120606 13.085375 11.535275 9.242365 44 H 5.988255 7.000947 8.947583 8.244574 6.076735 45 H 4.832439 5.444030 7.240915 6.600387 4.560028 46 H 5.819314 6.901122 8.477545 6.381353 4.040928 47 H 5.394048 7.007691 8.907843 7.553416 5.155222 48 H 6.714870 8.126432 9.937834 8.087027 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469879 5.977599 4.533254 0.000000 45 H 4.538862 7.175536 6.084903 1.772508 0.000000 46 H 3.518099 6.438937 6.085550 4.762006 4.407704 47 H 4.912437 6.912928 6.010011 4.911746 4.850902 48 H 3.563388 5.175711 4.578544 4.426068 4.754460 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729800 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413720922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989184765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 3 cycles NFock= 3 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 0.000000069 0.000001280 0.000000936 2 9 0.000000366 0.000001742 0.000001217 3 9 -0.000001262 0.000000076 -0.000000266 4 8 -0.000000410 -0.000000169 -0.000000251 5 7 0.000000955 -0.000000624 0.000000364 6 7 0.000001126 -0.000000748 0.000000110 7 7 0.000001805 -0.000001471 -0.000000269 8 7 0.000000121 0.000000095 0.000000042 9 7 -0.000000244 -0.000002740 -0.000001827 10 6 0.000001527 -0.000000988 -0.000000043 11 6 0.000001476 0.000000380 0.000000811 12 6 0.000001151 0.000000307 -0.000000057 13 6 -0.000000192 -0.000000074 0.000000268 14 6 -0.000000298 0.000001228 0.000000349 15 6 -0.000001190 0.000000974 0.000000203 16 6 -0.000000490 0.000000718 -0.000000100 17 6 0.000000518 0.000000854 0.000000352 18 6 -0.000000372 -0.000000190 0.000000640 19 6 0.000000439 -0.000002881 -0.000000884 20 6 -0.000000192 -0.000000498 -0.000000385 21 6 0.000000238 -0.000000680 -0.000000689 22 6 -0.000000312 -0.000000962 -0.000000534 23 6 -0.000000186 -0.000001683 -0.000001104 24 6 -0.000000492 -0.000001560 -0.000001776 25 6 -0.000000798 -0.000000762 -0.000000628 26 6 -0.000000564 0.000000629 0.000000238 27 6 -0.000000738 0.000000234 0.000000151 28 6 -0.000000325 0.000000428 -0.000000423 29 6 -0.000000636 0.000001116 0.000000586 30 6 -0.000000129 0.000001449 0.000000786 31 6 0.000000217 0.000001103 0.000000670 32 1 0.000001708 -0.000001881 -0.000000340 33 1 0.000001230 0.000000254 0.000000686 34 1 -0.000000296 -0.000000193 -0.000000328 35 1 -0.000000066 0.000001455 0.000000838 36 1 0.000000279 0.000000949 0.000000478 37 1 0.000000638 -0.000000329 0.000000041 38 1 0.000000562 -0.000001397 -0.000000505 39 1 -0.000000739 -0.000002006 -0.000001463 40 1 -0.000000753 -0.000000901 -0.000000834 41 1 -0.000000708 -0.000000291 -0.000000396 42 1 -0.000000554 0.000001143 0.000000395 43 1 0.000000093 0.000001858 0.000001131 44 1 0.000000854 0.000000890 0.000000899 45 1 0.000000985 0.000000008 0.000000426 46 1 -0.000001540 0.000000815 -0.000000146 47 1 -0.000001506 0.000001563 0.000000340 48 1 -0.000001369 0.000001477 0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 RMS 0.000000922 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 0.000001421 RMS 0.000000190 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= -8.14D-11 DEPred=-1.23D-11 R= 6.62D+00 Trust test= 6.62D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00125 0.00293 0.00464 0.00527 Eigenvalues --- 0.00966 0.01033 0.01382 0.01610 0.01663 Eigenvalues --- 0.01859 0.01962 0.02000 0.02083 0.02134 Eigenvalues --- 0.02163 0.02169 0.02186 0.02199 0.02208 Eigenvalues --- 0.02230 0.02233 0.02245 0.02255 0.02262 Eigenvalues --- 0.02281 0.02315 0.02343 0.02475 0.02499 Eigenvalues --- 0.02883 0.03170 0.03312 0.04457 0.04485 Eigenvalues --- 0.04889 0.04977 0.05369 0.05505 0.05597 Eigenvalues --- 0.05670 0.05818 0.06412 0.06481 0.07218 Eigenvalues --- 0.07698 0.08348 0.09043 0.09524 0.12194 Eigenvalues --- 0.12587 0.14643 0.14994 0.15540 0.15887 Eigenvalues --- 0.15968 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16026 0.16055 0.16084 0.16943 0.17693 Eigenvalues --- 0.18625 0.19137 0.21023 0.21862 0.22024 Eigenvalues --- 0.22425 0.22894 0.23408 0.23668 0.23954 Eigenvalues --- 0.24017 0.24687 0.24887 0.24963 0.25158 Eigenvalues --- 0.25266 0.25550 0.25909 0.26946 0.27303 Eigenvalues --- 0.27848 0.28432 0.29603 0.30153 0.30767 Eigenvalues --- 0.32348 0.33404 0.34198 0.34402 0.34534 Eigenvalues --- 0.34694 0.34968 0.35088 0.35143 0.35264 Eigenvalues --- 0.35440 0.35504 0.35541 0.35583 0.35596 Eigenvalues --- 0.35750 0.36053 0.36448 0.36575 0.36968 Eigenvalues --- 0.38482 0.39604 0.39931 0.41763 0.42584 Eigenvalues --- 0.42723 0.44283 0.45079 0.46047 0.46341 Eigenvalues --- 0.46733 0.46955 0.47298 0.47621 0.47800 Eigenvalues --- 0.48148 0.48581 0.50012 0.50579 0.51851 Eigenvalues --- 0.52983 0.53650 0.54152 0.55532 0.59601 Eigenvalues --- 0.64439 0.67616 1.26747 Eigenvalue 1 is 3.53D-07 Eigenvector: D15 D16 D14 D18 D19 1 -0.41246 -0.41127 -0.36009 -0.26022 -0.25902 D17 D5 D7 D6 D13 1 -0.20784 0.18525 0.17949 0.17608 -0.12805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.88388785D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11230 0.53562 0.01300 0.09922 0.23985 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.350668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992085 7.926100 6.673627 2 9 0 -2.014890 10.809255 2.836319 3 9 0 2.403615 9.481338 -0.007273 4 8 0 1.073352 8.394778 4.462064 5 7 0 1.118614 11.163864 5.087824 6 7 0 2.143111 10.900748 5.930193 7 7 0 2.713738 12.533324 4.472705 8 7 0 -0.509809 7.358234 6.485055 9 7 0 3.787459 4.284758 11.983428 10 6 0 3.070771 11.746473 5.522237 11 6 0 1.479501 12.132351 4.227435 12 6 0 -0.105678 10.394840 5.142196 13 6 0 -0.065298 9.168631 4.189073 14 6 0 -1.364242 8.316311 4.369030 15 6 0 -1.369499 7.100378 3.431374 16 6 0 -1.497248 7.857255 5.797585 17 6 0 -2.208345 7.236528 8.038578 18 6 0 -0.889728 7.008651 7.764392 19 6 0 2.997263 4.747713 11.272016 20 6 0 0.110880 6.432114 8.681607 21 6 0 -0.107468 6.402858 10.064215 22 6 0 0.833247 5.848464 10.917196 23 6 0 2.017925 5.320042 10.391918 24 6 0 2.251912 5.352300 9.013065 25 6 0 1.301912 5.905501 8.168715 26 6 0 0.057834 9.654013 2.747339 27 6 0 1.183294 9.331060 1.991478 28 6 0 1.306169 9.807577 0.696413 29 6 0 0.343040 10.607155 0.103593 30 6 0 -0.785412 10.935777 0.846424 31 6 0 -0.906475 10.458235 2.140016 32 1 0 4.037281 11.802135 6.002562 33 1 0 0.820299 12.509013 3.458611 34 1 0 0.916355 7.957473 5.317656 35 1 0 -2.220428 8.951934 4.132423 36 1 0 -2.756597 7.022937 8.943912 37 1 0 -1.010536 6.831326 10.484920 38 1 0 0.658953 5.831177 11.986848 39 1 0 3.171144 4.943710 8.609219 40 1 0 1.477224 5.927240 7.099642 41 1 0 1.959083 8.713574 2.423668 42 1 0 0.474333 10.962696 -0.911097 43 1 0 -1.570834 11.558023 0.434445 44 1 0 -0.945007 11.045719 4.894959 45 1 0 -0.214970 10.059221 6.173884 46 1 0 -0.487563 6.482530 3.612488 47 1 0 -2.263688 6.495427 3.598365 48 1 0 -1.361874 7.422245 2.387616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898206 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651713 4.243817 4.788026 0.000000 5 N 5.467699 3.874773 5.517440 2.839272 0.000000 6 N 5.980924 5.183570 6.110327 3.095105 1.352187 7 N 7.656826 5.292456 5.429641 4.451802 2.190482 8 N 2.553375 5.242908 7.426031 2.770074 4.368848 9 N 9.349629 12.645391 13.141400 8.990525 10.099217 10 C 7.258042 5.827219 6.012605 4.043206 2.083043 11 C 6.608440 3.987048 5.080808 3.766890 1.344796 12 C 4.095278 3.022234 5.800696 2.419285 1.446805 13 C 4.035216 2.884874 4.878795 1.403530 2.488042 14 C 2.848386 2.997885 5.891186 2.440630 3.845750 15 C 3.718442 3.811350 5.632908 2.950477 5.044448 16 C 1.733991 4.213236 7.179886 2.946274 4.275530 17 C 1.718386 6.313898 9.541754 4.990243 5.932923 18 C 2.539957 6.324277 8.795400 4.084164 5.335096 19 C 8.192655 11.533644 12.246713 7.961027 9.107170 20 C 3.986523 7.605633 9.489523 4.752151 6.026629 21 C 4.705036 8.677389 10.826701 6.061862 6.995350 22 C 6.079277 9.900601 11.619288 6.943348 7.894079 23 C 6.761466 10.172617 11.207512 6.746064 7.943074 24 C 6.292608 9.280956 9.921617 5.599757 7.103954 25 C 4.975592 7.967586 8.991504 4.470794 6.097202 26 C 5.263404 2.374591 3.622209 2.357379 2.980399 27 C 6.428858 3.623147 2.346651 2.644336 3.598710 28 C 7.598817 4.075781 1.343873 4.028689 4.599911 29 C 7.840693 3.615034 2.350686 4.942089 5.074840 30 C 6.919816 2.342500 3.607504 4.794219 4.654762 31 C 5.595990 1.355225 4.064711 3.683678 3.645335 32 H 8.055182 6.902150 6.646284 4.771593 3.124541 33 H 6.773012 3.363736 4.866832 4.242391 2.133718 34 H 4.137093 4.783502 5.734891 0.973612 3.220974 35 H 2.847017 2.274153 6.228894 3.356794 4.117600 36 H 2.454660 7.224198 10.620511 6.052885 6.858131 37 H 4.432947 8.679502 11.347472 6.562146 7.241051 38 H 6.778576 10.754668 12.658059 7.960285 8.731859 39 H 7.115234 9.727586 9.768475 5.788738 7.436627 40 H 4.914432 7.362394 7.999878 3.634373 5.621231 41 H 6.572391 4.511609 2.587769 2.245264 3.715917 42 H 8.874965 4.501433 2.594889 5.985306 6.036772 43 H 7.357868 2.554768 4.505994 5.763641 5.389103 44 H 4.133547 2.332073 6.139417 3.359860 2.075979 45 H 3.537275 3.865437 6.737778 2.713019 2.044066 46 H 4.210355 4.653570 5.518554 2.610541 5.164427 47 H 3.469095 4.387679 6.610599 3.935650 5.954222 48 H 4.613171 3.478448 4.914699 3.343573 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460410 6.420464 0.000000 9 N 9.116844 11.207259 7.625278 0.000000 10 C 1.319937 1.359456 5.744930 9.896354 0.000000 11 C 2.203772 1.320711 5.643261 11.272391 2.087475 12 C 2.435967 3.601449 3.344782 9.964541 3.472920 13 C 3.302847 4.373174 2.957475 9.972358 4.272883 14 C 4.627966 5.867185 2.474980 10.038551 5.724093 15 C 5.746768 6.875616 3.182848 10.375913 6.758248 16 C 4.746856 6.430655 1.302564 8.885691 6.005717 17 C 6.066874 8.062158 2.305053 7.760441 7.385164 18 C 5.264106 7.371714 1.379583 6.862648 6.569610 19 C 8.192953 10.340539 6.483006 1.159674 9.058036 20 C 5.627515 7.855856 2.463289 5.387986 6.854560 21 C 6.510473 8.763949 3.726260 4.831167 7.699676 22 C 7.218830 9.473914 4.871045 3.508474 8.300519 23 C 7.146113 9.356958 5.080083 2.595374 8.131501 24 C 6.348323 8.508540 4.247553 3.510072 7.330885 25 C 5.538149 7.718923 2.868358 4.832886 6.652043 26 C 4.004159 4.280321 4.423046 11.315668 4.599591 27 C 4.347258 4.330501 5.191423 11.492864 4.675794 28 C 5.411834 4.865319 6.542586 12.808397 5.491968 29 C 6.105385 5.330992 7.211511 13.891264 6.172541 30 C 5.867042 5.286409 6.683482 13.754274 6.114785 31 C 4.884797 4.780520 5.352263 12.531464 5.377496 32 H 2.098956 2.151015 6.376291 9.609585 1.080719 33 H 3.231883 2.148043 6.120382 12.211261 3.147164 34 H 3.246999 4.988280 1.938001 8.134162 4.363472 35 H 5.105911 6.106402 3.316772 10.932315 6.143112 36 H 6.937367 8.959946 3.347606 7.717574 8.244871 37 H 6.873953 9.084587 4.065377 5.634828 8.089745 38 H 8.036562 10.276344 5.828176 3.489838 9.088388 39 H 6.612135 8.655761 4.887884 3.492757 7.471086 40 H 5.152358 7.215961 2.524630 5.646796 6.236271 41 H 4.136824 4.399835 4.942391 10.693287 4.476098 42 H 7.042152 6.038802 8.286359 14.894308 6.981660 43 H 6.665482 5.967941 7.441363 14.662561 6.889531 44 H 3.260245 3.972113 4.039226 10.879026 4.124441 45 H 2.515571 4.194344 2.734793 9.116724 3.750675 46 H 5.640288 6.899305 3.003163 9.652909 6.634605 47 H 6.653131 7.873718 3.486187 10.574153 7.728598 48 H 6.077397 6.861584 4.185585 11.333096 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342381 1.553596 0.000000 14 C 4.761206 2.549912 1.563998 0.000000 15 C 5.837060 3.921433 2.559828 1.535488 0.000000 16 C 5.440850 2.967379 2.521408 1.506384 2.487598 17 C 7.217624 4.773382 4.810858 3.917144 4.684926 18 C 6.661502 4.353954 4.257710 3.669280 4.360463 19 C 10.318071 8.893423 8.893361 8.911163 9.277894 20 C 7.362437 5.317662 5.263309 4.931988 5.495730 21 C 8.331480 6.337365 6.493733 6.138071 6.787772 22 C 9.200966 7.409571 7.556357 7.334692 7.902969 23 C 9.203168 7.604134 7.591228 7.529400 7.943136 24 C 8.334745 6.780049 6.573032 6.590068 6.879366 25 C 7.371492 5.594220 5.324926 5.230487 5.568354 26 C 3.217760 2.512151 1.526223 2.538036 3.004369 27 C 3.596453 3.566525 2.532744 3.629382 3.683204 28 C 4.231162 4.701401 3.806291 4.779444 4.687018 29 C 4.541348 5.062998 4.350545 5.133881 5.128782 30 C 4.241798 4.382728 3.848983 4.427799 4.661910 31 C 3.585089 3.107794 2.563064 3.125043 3.627286 32 H 3.130872 4.459240 5.201465 6.632937 7.612542 33 H 1.080515 2.856855 3.532139 4.814543 5.835177 34 H 4.351474 2.648791 1.924642 2.495952 3.085093 35 H 4.879913 2.752052 2.166737 1.092269 2.154950 36 H 8.142223 5.731505 5.869888 4.953889 5.684903 37 H 8.570722 6.485530 6.781899 6.303523 7.067798 38 H 10.029286 8.262018 8.512839 8.264403 8.883784 39 H 8.587098 7.243799 6.918252 7.065647 7.216560 40 H 6.837615 5.128023 4.621406 4.608452 4.789183 41 H 3.895075 3.805297 2.724307 3.871271 3.833709 42 H 5.364976 6.107473 5.433379 6.185746 6.097070 43 H 4.901139 5.065827 4.698198 5.102190 5.375195 44 H 2.739452 1.090524 2.189891 2.811054 4.229420 45 H 3.310251 1.090397 2.180602 2.759721 4.196315 46 H 6.013982 4.218058 2.779550 2.168796 1.091947 47 H 6.795742 4.716550 3.511107 2.172222 1.092441 48 H 5.800297 4.242884 2.824221 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596482 2.537592 1.474753 4.228313 0.000000 21 C 4.717085 3.035110 2.503618 3.719898 1.400049 22 C 5.973011 4.411853 3.775560 2.453673 2.420810 23 C 6.316786 5.203123 4.267288 1.435700 2.792613 24 C 5.538079 4.939011 3.764650 2.454370 2.420719 25 C 4.155346 3.756390 2.486705 3.720909 1.399620 26 C 3.866603 6.243157 5.750359 10.265580 6.752702 27 C 4.883018 7.242769 6.558776 10.508375 7.369653 28 C 6.138799 8.536362 7.912791 11.845058 8.751330 29 C 6.585602 8.990811 8.553174 12.888430 9.542913 30 C 5.873500 8.211958 7.955594 12.700147 9.081652 31 C 4.526801 6.845970 6.597993 11.456119 7.748360 32 H 6.799640 7.999873 7.096263 8.866434 7.171543 33 H 5.699182 7.612351 7.191517 11.226141 8.044356 34 H 2.462895 4.205583 3.185705 7.077227 3.780433 35 H 2.119924 4.266241 4.328776 9.791504 5.699084 36 H 3.490189 1.079737 2.208319 6.610871 2.939439 37 H 4.822917 2.753820 2.728977 4.585129 2.160760 38 H 6.860114 5.077917 4.649085 2.674428 3.403840 39 H 6.179637 5.875504 4.633400 2.675656 3.403792 40 H 3.777273 4.022344 2.685852 4.594618 2.150443 41 H 4.905387 7.146770 6.288546 9.751878 6.912504 42 H 7.650968 10.058716 9.631159 13.907531 10.615000 43 H 6.516469 8.769526 8.653832 13.590466 9.854887 44 H 3.359465 5.097872 4.953243 9.791487 6.061267 45 H 2.575751 3.926605 3.505851 8.032528 4.421624 46 H 2.772000 4.808313 4.204384 8.591971 5.104570 47 H 2.697884 4.501975 4.416666 9.466627 5.610876 48 H 3.440269 5.717025 5.413289 10.251232 6.539395 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413843 2.788735 2.407918 1.386167 0.000000 26 C 8.008372 9.045995 9.003602 7.910629 6.707488 27 C 8.683866 9.587463 9.346244 8.140956 7.064474 28 C 10.067085 10.970990 10.707351 9.482121 8.429799 29 C 10.820955 11.824527 11.687961 10.518365 9.384625 30 C 10.294398 11.398300 11.424169 10.348651 9.125598 31 C 8.937418 10.065561 10.151209 9.126050 7.870806 32 H 7.926422 8.358567 8.084663 7.338327 6.851625 33 H 9.043223 9.999678 10.059143 9.171697 8.125479 34 H 5.098516 5.984118 5.823885 4.714519 3.533806 35 H 6.793272 8.061613 8.386629 7.535241 6.162734 36 H 2.942356 4.261481 5.271872 5.280244 4.280314 37 H 1.084486 2.133639 3.385884 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391184 2.142869 1.083571 41 H 8.245484 9.034178 8.660977 7.402977 6.428275 42 H 11.899079 12.891574 12.727151 11.537995 10.426078 43 H 11.020420 12.176483 12.285881 11.256870 10.001131 44 H 6.998489 8.151134 8.472243 7.719722 6.495227 45 H 5.339965 6.428705 6.725879 6.025078 4.851152 46 H 6.463405 7.450190 7.320486 6.160225 4.928934 47 H 6.816529 7.973384 8.115793 7.142574 5.826630 48 H 7.844926 8.947015 8.939304 7.825644 6.543499 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428694 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379017 2.720871 2.393843 1.384226 32 H 5.571975 5.508199 6.292253 7.062098 7.112996 33 H 3.039454 3.519038 3.894042 3.885998 3.446288 34 H 3.197161 3.608526 4.993067 5.876730 5.635443 35 H 2.757145 4.038899 4.997517 5.053968 4.097889 36 H 7.296651 8.317844 9.606328 10.030235 9.206802 37 H 8.305369 9.121411 10.489998 11.129286 10.478445 38 H 10.017182 10.603374 11.987683 12.810992 12.339051 39 H 8.138876 8.185041 9.473533 10.602757 10.574506 40 H 5.903054 6.145382 7.489166 8.493096 8.325124 41 H 2.145678 1.081631 2.146287 3.402939 3.867575 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868971 3.377845 2.162528 1.083423 44 H 2.748601 3.987471 4.922253 4.980823 4.053171 45 H 3.461189 4.469663 5.690332 6.120461 5.429142 46 H 3.332303 3.678799 4.772515 5.478574 5.250831 47 H 4.011281 4.743900 5.668822 5.992894 5.429106 48 H 2.669412 3.205991 3.958337 4.274008 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416078 0.000000 33 H 2.987663 4.161771 0.000000 34 H 4.435529 4.999071 4.917498 0.000000 35 H 2.822251 7.126008 4.727881 3.497590 0.000000 36 H 7.843293 8.811870 8.542819 5.245348 5.211424 37 H 9.099601 8.383372 9.217218 5.628653 6.805515 38 H 10.991830 9.103686 10.832836 7.004678 8.928715 39 H 9.428020 7.388020 9.449288 5.000123 8.073203 40 H 7.128101 6.501682 7.550390 2.758966 5.623681 41 H 3.366856 5.163972 4.095520 3.167670 4.521611 42 H 3.386798 7.822911 4.648132 6.929943 6.061517 43 H 2.135387 7.906610 3.970828 6.557120 4.570418 44 H 2.817150 5.159665 2.705667 3.630510 2.567508 45 H 4.112115 4.598776 3.800785 2.535817 3.068471 46 H 4.260269 7.381386 6.168685 2.655944 3.061226 47 H 4.435387 8.581581 6.759713 3.899514 2.514262 48 H 3.079924 7.835953 5.637740 3.749924 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336696 0.000000 38 H 4.727127 2.458308 0.000000 39 H 6.290733 4.956591 4.301985 0.000000 40 H 4.746275 4.297259 4.956166 2.472958 0.000000 41 H 8.222498 8.794617 10.072386 7.344522 5.464483 42 H 11.094225 12.212382 13.882490 11.581770 9.514911 43 H 9.715147 11.120596 13.085363 11.535269 9.242360 44 H 5.988210 7.000934 8.947571 8.244570 6.076730 45 H 4.832386 5.444012 7.240901 6.600385 4.560024 46 H 5.819333 6.901122 8.477538 6.381334 4.040912 47 H 5.394080 7.007700 8.907845 7.553402 5.155210 48 H 6.714888 8.126436 9.937832 8.087011 5.700764 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519445 0.000000 44 H 4.469890 5.977600 4.533244 0.000000 45 H 4.538876 7.175539 6.084894 1.772507 0.000000 46 H 3.518085 6.438940 6.085562 4.762004 4.407695 47 H 4.912421 6.912923 6.010019 4.911744 4.850894 48 H 3.563367 5.175708 4.578559 4.426072 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5417089380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4992553605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000027 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2406 73. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 3 cycles NFock= 3 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 0.000000069 0.000001192 0.000000960 2 9 -0.000000051 0.000001985 0.000001026 3 9 -0.000001443 0.000000234 -0.000000053 4 8 -0.000001119 0.000000267 -0.000000502 5 7 0.000000891 -0.000000335 0.000000394 6 7 0.000000946 -0.000001068 -0.000000061 7 7 0.000001201 -0.000001172 -0.000000197 8 7 0.000000566 0.000000248 0.000000270 9 7 0.000000051 -0.000002970 -0.000001551 10 6 0.000001832 -0.000001176 -0.000000088 11 6 0.000001952 0.000000112 0.000000308 12 6 0.000001032 0.000000531 0.000000469 13 6 0.000000371 0.000000138 0.000000091 14 6 -0.000000841 0.000000689 0.000000326 15 6 -0.000000800 0.000000940 0.000000249 16 6 -0.000000368 0.000001054 -0.000000169 17 6 0.000000331 0.000000347 0.000000228 18 6 -0.000000417 0.000000205 0.000000530 19 6 -0.000000619 -0.000002214 -0.000001828 20 6 -0.000000038 -0.000000605 -0.000000315 21 6 0.000000385 -0.000000587 -0.000000800 22 6 0.000000579 -0.000001471 -0.000000695 23 6 -0.000000058 -0.000001775 -0.000000868 24 6 -0.000000322 -0.000001677 -0.000000823 25 6 -0.000001215 -0.000000742 -0.000000501 26 6 -0.000000360 0.000000638 0.000000440 27 6 -0.000000974 0.000000500 0.000000352 28 6 -0.000000007 0.000000316 -0.000000733 29 6 -0.000000718 0.000001045 0.000000909 30 6 -0.000000326 0.000001407 0.000000707 31 6 0.000000688 0.000000869 0.000000545 32 1 0.000001733 -0.000001943 -0.000000384 33 1 0.000001299 -0.000000066 0.000000829 34 1 -0.000000101 -0.000000088 -0.000000272 35 1 0.000000027 0.000001329 0.000000892 36 1 0.000000201 0.000000742 0.000000419 37 1 0.000000490 -0.000000309 -0.000000076 38 1 0.000000567 -0.000001460 -0.000000721 39 1 -0.000000932 -0.000001871 -0.000001389 40 1 -0.000000828 -0.000000764 -0.000000975 41 1 -0.000000604 -0.000000296 -0.000000379 42 1 -0.000000522 0.000001152 0.000000356 43 1 0.000000133 0.000001803 0.000001058 44 1 0.000000953 0.000000819 0.000000844 45 1 0.000001103 0.000000039 0.000000543 46 1 -0.000001701 0.000000827 -0.000000201 47 1 -0.000001631 0.000001552 0.000000414 48 1 -0.000001407 0.000001608 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002970 RMS 0.000000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001280 RMS 0.000000246 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= 2.23D-11 DEPred=-3.35D-11 R=-6.65D-01 Trust test=-6.65D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00158 0.00283 0.00431 0.00795 Eigenvalues --- 0.00987 0.01065 0.01461 0.01609 0.01651 Eigenvalues --- 0.01840 0.01962 0.02072 0.02089 0.02140 Eigenvalues --- 0.02162 0.02166 0.02168 0.02183 0.02209 Eigenvalues --- 0.02223 0.02237 0.02245 0.02253 0.02265 Eigenvalues --- 0.02277 0.02296 0.02348 0.02435 0.02531 Eigenvalues --- 0.02546 0.03184 0.03312 0.04481 0.04864 Eigenvalues --- 0.04939 0.05278 0.05306 0.05486 0.05588 Eigenvalues --- 0.05714 0.06323 0.06478 0.06563 0.07362 Eigenvalues --- 0.08317 0.08515 0.09140 0.09700 0.12823 Eigenvalues --- 0.13422 0.14726 0.15100 0.15836 0.15908 Eigenvalues --- 0.15981 0.16000 0.16001 0.16010 0.16015 Eigenvalues --- 0.16028 0.16056 0.16082 0.17597 0.17947 Eigenvalues --- 0.18668 0.19568 0.21710 0.21838 0.21972 Eigenvalues --- 0.22750 0.22930 0.23559 0.23691 0.24072 Eigenvalues --- 0.24406 0.24745 0.24867 0.25068 0.25112 Eigenvalues --- 0.25541 0.25850 0.26478 0.27230 0.27742 Eigenvalues --- 0.28190 0.29604 0.30278 0.30467 0.30924 Eigenvalues --- 0.32368 0.33587 0.34055 0.34397 0.34572 Eigenvalues --- 0.34644 0.35019 0.35109 0.35231 0.35293 Eigenvalues --- 0.35452 0.35504 0.35542 0.35587 0.35602 Eigenvalues --- 0.35717 0.36063 0.36411 0.36596 0.36897 Eigenvalues --- 0.38324 0.39344 0.39862 0.42305 0.42653 Eigenvalues --- 0.42704 0.44651 0.45539 0.46117 0.46641 Eigenvalues --- 0.46841 0.47158 0.47255 0.47654 0.47846 Eigenvalues --- 0.48078 0.49104 0.50035 0.50404 0.52126 Eigenvalues --- 0.53177 0.53557 0.54184 0.55852 0.59646 Eigenvalues --- 0.64960 0.67151 1.26626 Eigenvalue 1 is 1.58D-06 Eigenvector: D76 D75 D74 D73 D14 1 0.39313 0.36253 0.31898 0.28838 0.25605 D15 D16 D13 D35 D33 1 0.24322 0.24293 0.16190 0.15429 0.14196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.17295874D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21344 0.36211 0.30668 0.00169 0.11607 Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.660962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992097 7.926086 6.673627 2 9 0 -2.014891 10.809269 2.836316 3 9 0 2.403624 9.481341 -0.007254 4 8 0 1.073341 8.394773 4.462064 5 7 0 1.118618 11.163860 5.087822 6 7 0 2.143139 10.900716 5.930156 7 7 0 2.713746 12.533301 4.472669 8 7 0 -0.509819 7.358229 6.485056 9 7 0 3.787475 4.284802 11.983435 10 6 0 3.070798 11.746436 5.522183 11 6 0 1.479496 12.132351 4.227432 12 6 0 -0.105673 10.394838 5.142207 13 6 0 -0.065307 9.168632 4.189079 14 6 0 -1.364252 8.316314 4.369035 15 6 0 -1.369511 7.100383 3.431375 16 6 0 -1.497259 7.857253 5.797588 17 6 0 -2.208358 7.236507 8.038574 18 6 0 -0.889740 7.008638 7.764391 19 6 0 2.997271 4.747743 11.272022 20 6 0 0.110872 6.432108 8.681606 21 6 0 -0.107492 6.402820 10.064211 22 6 0 0.833228 5.848439 10.917193 23 6 0 2.017928 5.320059 10.391922 24 6 0 2.251930 5.352349 9.013072 25 6 0 1.301925 5.905537 8.168720 26 6 0 0.057828 9.654016 2.747345 27 6 0 1.183292 9.331061 1.991489 28 6 0 1.306176 9.807581 0.696427 29 6 0 0.343053 10.607165 0.103604 30 6 0 -0.785402 10.935787 0.846429 31 6 0 -0.906474 10.458243 2.140018 32 1 0 4.037324 11.802076 6.002479 33 1 0 0.820278 12.509032 3.458633 34 1 0 0.916351 7.957475 5.317659 35 1 0 -2.220439 8.951936 4.132432 36 1 0 -2.756612 7.022911 8.943906 37 1 0 -1.010577 6.831256 10.484914 38 1 0 0.658922 5.831128 11.986843 39 1 0 3.171179 4.943793 8.609231 40 1 0 1.477251 5.927301 7.099649 41 1 0 1.959077 8.713573 2.423684 42 1 0 0.474354 10.962707 -0.911084 43 1 0 -1.570821 11.558036 0.434447 44 1 0 -0.945008 11.045717 4.894986 45 1 0 -0.214949 10.059212 6.173895 46 1 0 -0.487574 6.482536 3.612487 47 1 0 -2.263699 6.495430 3.598366 48 1 0 -1.361887 7.422253 2.387617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651717 4.243822 4.788015 0.000000 5 N 5.467718 3.874777 5.517419 2.839272 0.000000 6 N 5.980955 5.183572 6.110263 3.095078 1.352188 7 N 7.656846 5.292442 5.429580 4.451792 2.190482 8 N 2.553376 5.242921 7.426025 2.770075 4.368855 9 N 9.349631 12.645391 13.141373 8.990517 10.099193 10 C 7.258071 5.827211 6.012524 4.043183 2.083043 11 C 6.608455 3.987040 5.080790 3.766895 1.344796 12 C 4.095293 3.022251 5.800689 2.419282 1.446804 13 C 4.035221 2.884881 4.878793 1.403530 2.488042 14 C 2.848386 2.997897 5.891188 2.440629 3.845753 15 C 3.718437 3.811358 5.632911 2.950473 5.044448 16 C 1.733991 4.213250 7.179885 2.946275 4.275539 17 C 1.718385 6.313917 9.541751 4.990245 5.932943 18 C 2.539958 6.324294 8.795395 4.084167 5.335110 19 C 8.192658 11.533647 12.246691 7.961022 9.107152 20 C 3.986524 7.605645 9.489512 4.752151 6.026634 21 C 4.705034 8.677409 10.826699 6.061872 6.995377 22 C 6.079276 9.900616 11.619281 6.943354 7.894094 23 C 6.761468 10.172622 11.207493 6.746060 7.943062 24 C 6.292611 9.280952 9.921587 5.599741 7.103918 25 C 4.975595 7.967584 8.991478 4.470777 6.097171 26 C 5.263409 2.374593 3.622208 2.357375 2.980392 27 C 6.428860 3.623148 2.346651 2.644327 3.598695 28 C 7.598822 4.075781 1.343872 4.028680 4.599893 29 C 7.840703 3.615033 2.350685 4.942082 5.074824 30 C 6.919830 2.342498 3.607503 4.794215 4.654753 31 C 5.596003 1.355226 4.064710 3.683676 3.645331 32 H 8.055216 6.902141 6.646177 4.771560 3.124541 33 H 6.773019 3.363726 4.866854 4.242410 2.133718 34 H 4.137101 4.783511 5.734881 0.973611 3.220970 35 H 2.847016 2.274171 6.228903 3.356795 4.117606 36 H 2.454658 7.224218 10.620508 6.052888 6.858153 37 H 4.432943 8.679533 11.347481 6.562166 7.241101 38 H 6.778573 10.754688 12.658057 7.960296 8.731887 39 H 7.115238 9.727573 9.768434 5.788712 7.436569 40 H 4.914439 7.362383 7.999841 3.634339 5.621176 41 H 6.572387 4.511610 2.587770 2.245251 3.715899 42 H 8.874976 4.501432 2.594887 5.985298 6.036755 43 H 7.357884 2.554765 4.505993 5.763638 5.389096 44 H 4.133550 2.332098 6.139427 3.359859 2.075981 45 H 3.537303 3.865464 6.737764 2.713008 2.044065 46 H 4.210351 4.653575 5.518549 2.610534 5.164422 47 H 3.469088 4.387691 6.610603 3.935647 5.954224 48 H 4.613167 3.478452 4.914706 3.343570 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460416 6.420470 0.000000 9 N 9.116817 11.207240 7.625277 0.000000 10 C 1.319937 1.359456 5.744937 9.896332 0.000000 11 C 2.203772 1.320710 5.643268 11.272371 2.087474 12 C 2.435967 3.601448 3.344782 9.964514 3.472919 13 C 3.302831 4.373163 2.957475 9.972347 4.272866 14 C 4.627961 5.867179 2.474980 10.038548 5.724085 15 C 5.746751 6.875600 3.182848 10.375920 6.758226 16 C 4.746866 6.430660 1.302564 8.885691 6.005725 17 C 6.066908 8.062184 2.305053 7.760444 7.385199 18 C 5.264128 7.371732 1.379584 6.862648 6.569633 19 C 8.192933 10.340527 6.483006 1.159674 9.058022 20 C 5.627526 7.855868 2.463289 5.387987 6.854575 21 C 6.510516 8.763990 3.726261 4.831168 7.699726 22 C 7.218858 9.473944 4.871046 3.508476 8.300556 23 C 7.146101 9.356953 5.080083 2.595374 8.131495 24 C 6.348275 8.508502 4.247550 3.510072 7.330839 25 C 5.538107 7.718892 2.868354 4.832886 6.652005 26 C 4.004131 4.280294 4.423047 11.315656 4.599557 27 C 4.347208 4.330460 5.191419 11.492844 4.675736 28 C 5.411780 4.865265 6.542583 12.808375 5.491900 29 C 6.105341 5.330940 7.211512 13.891245 6.172481 30 C 5.867015 5.286370 6.683486 13.754261 6.114745 31 C 4.884779 4.780493 5.352268 12.531455 5.377468 32 H 2.098956 2.151015 6.376297 9.609561 1.080719 33 H 3.231883 2.148041 6.120389 12.211243 3.147162 34 H 3.246973 4.988268 1.938007 8.134153 4.363450 35 H 5.105915 6.106399 3.316770 10.932310 6.143111 36 H 6.937408 8.959976 3.347606 7.717580 8.244913 37 H 6.874028 9.084657 4.065382 5.634828 8.089828 38 H 8.036609 10.276392 5.828178 3.489840 9.088446 39 H 6.612053 8.655693 4.887880 3.492756 7.471004 40 H 5.152279 7.215897 2.524624 5.646795 6.236194 41 H 4.136764 4.399793 4.942382 10.693263 4.476033 42 H 7.042106 6.038745 8.286359 14.894288 6.981595 43 H 6.665462 5.967905 7.441369 14.662550 6.889497 44 H 3.260253 3.972120 4.039217 10.878992 4.124448 45 H 2.515574 4.194346 2.734791 9.116686 3.750677 46 H 5.640262 6.899283 3.003163 9.652919 6.634575 47 H 6.653120 7.873706 3.486186 10.574165 7.728582 48 H 6.077376 6.861562 4.185585 11.333103 6.940659 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761207 2.549917 1.563998 0.000000 15 C 5.837058 3.921437 2.559828 1.535488 0.000000 16 C 5.440857 2.967385 2.521409 1.506383 2.487597 17 C 7.217642 4.773393 4.810861 3.917143 4.684921 18 C 6.661515 4.353959 4.257713 3.669281 4.360462 19 C 10.318058 8.893401 8.893353 8.911162 9.277901 20 C 7.362443 5.317656 5.263307 4.931987 5.495731 21 C 8.331509 6.337376 6.493741 6.138072 6.787769 22 C 9.200984 7.409571 7.556360 7.334692 7.902968 23 C 9.203160 7.604115 7.591221 7.529399 7.943143 24 C 8.334713 6.780014 6.573014 6.590064 6.879376 25 C 7.371465 5.594188 5.324909 5.230483 5.568363 26 C 3.217754 2.512153 1.526223 2.538038 3.004369 27 C 3.596443 3.566521 2.532742 3.629382 3.683205 28 C 4.231145 4.701398 3.806289 4.779447 4.687021 29 C 4.541328 5.062999 4.350545 5.133887 5.128787 30 C 4.241782 4.382735 3.848985 4.427805 4.661915 31 C 3.585078 3.107803 2.563066 3.125050 3.627289 32 H 3.130871 4.459239 5.201444 6.632925 7.612513 33 H 1.080514 2.856856 3.532150 4.814550 5.835187 34 H 4.351473 2.648784 1.924642 2.495957 3.085099 35 H 4.879916 2.752062 2.166740 1.092269 2.154950 36 H 8.142243 5.731517 5.869891 4.953888 5.684897 37 H 8.570773 6.485560 6.781917 6.303527 7.067792 38 H 10.029317 8.262027 8.512847 8.264404 8.883782 39 H 8.587043 7.243749 6.918226 7.065642 7.216574 40 H 6.837564 5.127973 4.621377 4.608446 4.789197 41 H 3.895066 3.805287 2.724302 3.871269 3.833708 42 H 5.364954 6.107474 5.433379 6.185752 6.097076 43 H 4.901123 5.065836 4.698200 5.102197 5.375200 44 H 2.739456 1.090525 2.189892 2.811055 4.229423 45 H 3.310251 1.090397 2.180601 2.759730 4.196320 46 H 6.013977 4.218056 2.779546 2.168795 1.091947 47 H 6.795742 4.716556 3.511108 2.172223 1.092441 48 H 5.800293 4.242888 2.824221 2.173791 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614205 5.702979 0.000000 20 C 3.596482 2.537592 1.474752 4.228314 0.000000 21 C 4.717085 3.035107 2.503617 3.719898 1.400049 22 C 5.973011 4.411851 3.775559 2.453674 2.420809 23 C 6.316787 5.203125 4.267288 1.435700 2.792615 24 C 5.538077 4.939015 3.764650 2.454371 2.420719 25 C 4.155345 3.756395 2.486706 3.720910 1.399620 26 C 3.866605 6.243160 5.750362 10.265571 6.752700 27 C 4.883016 7.242767 6.558773 10.508359 7.369646 28 C 6.138801 8.536363 7.912790 11.845040 8.751323 29 C 6.585607 8.990817 8.553177 12.888416 9.542910 30 C 5.873507 8.211968 7.955601 12.700138 9.081654 31 C 4.526808 6.845980 6.598001 11.456113 7.748363 32 H 6.799648 7.999915 7.096290 8.866420 7.171562 33 H 5.699188 7.612359 7.191526 11.226128 8.044359 34 H 2.462902 4.205588 3.185710 7.077220 3.780434 35 H 2.119921 4.266239 4.328775 9.791501 5.699082 36 H 3.490188 1.079737 2.208319 6.610876 2.939441 37 H 4.822920 2.753813 2.728976 4.585129 2.160761 38 H 6.860114 5.077914 4.649084 2.674429 3.403840 39 H 6.179635 5.875509 4.633401 2.675657 3.403792 40 H 3.777272 4.022351 2.685854 4.594618 2.150444 41 H 4.905381 7.146763 6.288538 9.751858 6.912491 42 H 7.650973 10.058722 9.631162 13.907515 10.614997 43 H 6.516479 8.769539 8.653842 13.590459 9.854891 44 H 3.359461 5.097870 4.953236 9.791456 6.061251 45 H 2.575762 3.926623 3.505856 8.032494 4.421613 46 H 2.771999 4.808307 4.204382 8.591981 5.104572 47 H 2.697882 4.501967 4.416663 9.466637 5.610876 48 H 3.440269 5.717021 5.413289 10.251240 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008379 9.045998 9.003595 7.910611 6.707472 27 C 8.683867 9.587460 9.346230 8.140932 7.064451 28 C 10.067086 10.970987 10.707337 9.482096 8.429777 29 C 10.820961 11.824528 11.687950 10.518343 9.384607 30 C 10.294409 11.398306 11.424163 10.348635 9.125585 31 C 8.937430 10.065568 10.151205 9.126037 7.870794 32 H 7.926483 8.358615 8.084659 7.338275 6.851583 33 H 9.043243 9.999690 10.059135 9.171671 8.125458 34 H 5.098525 5.984123 5.823880 4.714502 3.533789 35 H 6.793272 8.061611 8.386626 7.535235 6.162728 36 H 2.942351 4.261479 5.271877 5.280252 4.280322 37 H 1.084486 2.133638 3.385883 3.872652 3.401378 38 H 2.147262 1.083897 2.156818 3.407377 3.872603 39 H 3.872391 3.407505 2.156282 1.083986 2.147816 40 H 3.395019 3.872290 3.391185 2.142869 1.083571 41 H 8.245480 9.034170 8.660959 7.402948 6.428247 42 H 11.899085 12.891574 12.727138 11.537972 10.426059 43 H 11.020433 12.176491 12.285877 11.256856 10.001120 44 H 6.998486 8.151123 8.472216 7.719682 6.495190 45 H 5.339973 6.428699 6.725850 6.025030 4.851108 46 H 6.463402 7.450190 7.320494 6.160238 4.928945 47 H 6.816521 7.973380 8.115801 7.142590 5.826644 48 H 7.844924 8.947016 8.939310 7.825652 6.543506 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428694 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379017 2.720871 2.393842 1.384226 32 H 5.571933 5.508125 6.292167 7.062023 7.112945 33 H 3.039470 3.519061 3.894062 3.886009 3.446291 34 H 3.197159 3.608518 4.993060 5.876725 5.635442 35 H 2.757151 4.038905 4.997526 5.053981 4.097903 36 H 7.296654 8.317842 9.606329 10.030241 9.206813 37 H 8.305386 9.121423 10.490011 11.129304 10.478467 38 H 10.017190 10.603376 11.987686 12.810998 12.339062 39 H 8.138849 8.185006 9.473496 10.602725 10.574480 40 H 5.903026 6.145347 7.489132 8.493067 8.325100 41 H 2.145678 1.081631 2.146287 3.402939 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868971 3.377845 2.162528 1.083423 44 H 2.748613 3.987480 4.922267 4.980841 4.053193 45 H 3.461190 4.469653 5.690325 6.120462 5.429152 46 H 3.332299 3.678793 4.772512 5.478573 5.250830 47 H 4.011283 4.743901 5.668827 5.992902 5.429115 48 H 2.669413 3.205995 3.958343 4.274015 3.879758 31 32 33 34 35 31 C 0.000000 32 H 6.416044 0.000000 33 H 2.987667 4.161769 0.000000 34 H 4.435531 4.999041 4.917508 0.000000 35 H 2.822264 7.126006 4.727885 3.497594 0.000000 36 H 7.843303 8.811923 8.542827 5.245353 5.211421 37 H 9.099624 8.383471 9.217256 5.628671 6.805519 38 H 10.991843 9.103760 10.832858 7.004687 8.928714 39 H 9.427997 7.387923 9.449246 5.000097 8.073196 40 H 7.128079 6.501595 7.550351 2.758931 5.623674 41 H 3.366856 5.163887 4.095545 3.167657 4.521613 42 H 3.386797 7.822828 4.648141 6.929937 6.061531 43 H 2.135387 7.906568 3.970824 6.557120 4.570432 44 H 2.817172 5.159675 2.705667 3.630502 2.567515 45 H 4.112128 4.598780 3.800784 2.535799 3.068489 46 H 4.260268 7.381345 6.168695 2.655948 3.061225 47 H 4.435394 8.581558 6.759723 3.899520 2.514263 48 H 3.079926 7.835914 5.637752 3.749930 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336681 0.000000 38 H 4.727122 2.458306 0.000000 39 H 6.290743 4.956590 4.301984 0.000000 40 H 4.746287 4.297259 4.956165 2.472957 0.000000 41 H 8.222491 8.794623 10.072383 7.344482 5.464441 42 H 11.094231 12.212399 13.882496 11.581735 9.514882 43 H 9.715161 11.120621 13.085377 11.535245 9.242340 44 H 5.988208 7.000948 8.947567 8.244518 6.076681 45 H 4.832405 5.444044 7.240905 6.600321 4.559961 46 H 5.819327 6.901116 8.477537 6.381352 4.040931 47 H 5.394071 7.007684 8.907837 7.553426 5.155236 48 H 6.714883 8.126433 9.937831 8.087022 5.700775 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519446 0.000000 44 H 4.469892 5.977619 4.533268 0.000000 45 H 4.538856 7.175540 6.084910 1.772508 0.000000 46 H 3.518079 6.438939 6.085562 4.762002 4.407692 47 H 4.912420 6.912933 6.010029 4.911749 4.850904 48 H 3.563371 5.175716 4.578562 4.426080 4.754463 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729803 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5426643982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5002107507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000001 -0.000009 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 4 cycles NFock= 4 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 0.000000300 0.000001330 0.000000755 2 9 0.000000556 0.000001350 0.000001374 3 9 -0.000000925 0.000000037 -0.000000347 4 8 -0.000000613 -0.000000293 -0.000000426 5 7 0.000001881 -0.000000907 -0.000000027 6 7 0.000000368 0.000000134 -0.000000105 7 7 0.000002005 -0.000000169 0.000000693 8 7 0.000000109 0.000000322 0.000000767 9 7 0.000000310 -0.000003326 -0.000001181 10 6 0.000002256 -0.000002265 -0.000000322 11 6 0.000000774 -0.000000428 0.000000143 12 6 0.000000274 0.000000241 0.000000896 13 6 0.000000523 0.000000099 -0.000000102 14 6 -0.000001131 0.000000835 0.000000118 15 6 -0.000000654 0.000001090 0.000000227 16 6 0.000000105 0.000000601 0.000000135 17 6 -0.000000010 0.000000521 0.000000593 18 6 -0.000000026 0.000000508 -0.000000718 19 6 -0.000000842 -0.000001701 -0.000002287 20 6 0.000000121 -0.000000718 -0.000000357 21 6 0.000000114 -0.000000367 -0.000000300 22 6 0.000000843 -0.000001667 -0.000000128 23 6 -0.000000391 -0.000001785 -0.000001139 24 6 0.000000137 -0.000001976 -0.000000712 25 6 -0.000001180 -0.000000709 -0.000000760 26 6 -0.000000673 0.000000958 0.000000457 27 6 -0.000000787 0.000000675 -0.000000152 28 6 -0.000000517 0.000000398 -0.000000182 29 6 -0.000000621 0.000000822 0.000000702 30 6 -0.000000249 0.000001538 0.000000451 31 6 0.000000144 0.000001080 0.000001292 32 1 0.000001614 -0.000001796 -0.000000301 33 1 0.000001015 -0.000000058 0.000000488 34 1 -0.000000392 -0.000000300 -0.000000116 35 1 0.000000116 0.000001754 0.000000570 36 1 0.000000138 0.000000785 0.000000661 37 1 0.000000561 -0.000000339 -0.000000168 38 1 0.000000569 -0.000001411 -0.000000864 39 1 -0.000001110 -0.000001866 -0.000001386 40 1 -0.000000926 -0.000000849 -0.000000824 41 1 -0.000000676 -0.000000294 -0.000000584 42 1 -0.000000597 0.000001209 0.000000302 43 1 0.000000197 0.000001855 0.000001066 44 1 0.000001256 0.000000948 0.000000701 45 1 0.000000755 0.000000105 0.000000336 46 1 -0.000001661 0.000000682 -0.000000206 47 1 -0.000001574 0.000001709 0.000000430 48 1 -0.000001487 0.000001638 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000000960 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 0.000001017 RMS 0.000000235 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= -3.64D-12 DEPred=-4.66D-11 R= 7.81D-02 Trust test= 7.81D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00282 0.00296 0.00457 0.00810 Eigenvalues --- 0.00888 0.01027 0.01407 0.01617 0.01749 Eigenvalues --- 0.01861 0.01966 0.02074 0.02102 0.02138 Eigenvalues --- 0.02157 0.02166 0.02169 0.02182 0.02209 Eigenvalues --- 0.02226 0.02234 0.02245 0.02257 0.02264 Eigenvalues --- 0.02270 0.02290 0.02348 0.02468 0.02516 Eigenvalues --- 0.02569 0.03205 0.03601 0.04503 0.04887 Eigenvalues --- 0.04988 0.05222 0.05441 0.05524 0.05599 Eigenvalues --- 0.05850 0.06219 0.06532 0.07320 0.07372 Eigenvalues --- 0.08296 0.08489 0.08827 0.09568 0.12589 Eigenvalues --- 0.13400 0.15047 0.15552 0.15852 0.15965 Eigenvalues --- 0.15989 0.16001 0.16005 0.16013 0.16017 Eigenvalues --- 0.16030 0.16067 0.16322 0.17553 0.18026 Eigenvalues --- 0.19130 0.19716 0.21560 0.21947 0.22156 Eigenvalues --- 0.22763 0.22930 0.23568 0.23748 0.24102 Eigenvalues --- 0.24498 0.24774 0.24918 0.24984 0.25104 Eigenvalues --- 0.25678 0.25893 0.26638 0.27185 0.28120 Eigenvalues --- 0.28323 0.29526 0.30252 0.30793 0.31198 Eigenvalues --- 0.32507 0.33641 0.34343 0.34428 0.34608 Eigenvalues --- 0.34695 0.34873 0.35139 0.35153 0.35421 Eigenvalues --- 0.35504 0.35516 0.35550 0.35591 0.35620 Eigenvalues --- 0.35826 0.36078 0.36345 0.36551 0.37782 Eigenvalues --- 0.38394 0.39306 0.39765 0.42315 0.42695 Eigenvalues --- 0.42842 0.44643 0.45775 0.46113 0.46553 Eigenvalues --- 0.46917 0.47208 0.47473 0.47814 0.47997 Eigenvalues --- 0.48375 0.49213 0.50467 0.50610 0.52605 Eigenvalues --- 0.53315 0.54031 0.54897 0.55830 0.59642 Eigenvalues --- 0.64796 0.67797 1.27287 Eigenvalue 1 is 1.49D-06 Eigenvector: D18 D19 D76 D75 D63 1 -0.28415 -0.28089 0.26311 0.26244 -0.26209 D65 D74 D73 D67 D17 1 -0.26102 0.25931 0.25864 -0.25071 -0.24951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.85962307D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12427 0.14736 0.09077 0.62692 0.01068 Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91554 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92621 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 -0.00001 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00818 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24831 0.00000 0.00000 0.00001 0.00001 1.24832 D6 -0.86633 0.00000 0.00000 0.00001 0.00001 -0.86632 D7 -2.96654 0.00000 0.00000 0.00001 0.00001 -2.96653 D8 0.00556 0.00000 0.00000 0.00000 -0.00001 0.00555 D9 3.08551 0.00000 0.00001 -0.00001 0.00000 3.08551 D10 -0.00684 0.00000 0.00000 0.00000 0.00001 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D12 -3.08007 0.00000 -0.00002 0.00001 -0.00001 -3.08007 D13 0.06787 0.00000 -0.00002 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3.06662 D32 -1.10039 0.00000 -0.00001 -0.00001 -0.00002 -1.10042 D33 3.06949 0.00000 -0.00001 -0.00001 -0.00002 3.06947 D34 -1.09074 0.00000 -0.00001 -0.00001 -0.00002 -1.09076 D35 1.02541 0.00000 -0.00001 -0.00001 -0.00002 1.02539 D36 -1.11839 0.00000 -0.00001 -0.00001 -0.00002 -1.11841 D37 1.00457 0.00000 -0.00001 -0.00001 -0.00002 1.00455 D38 3.12072 0.00000 -0.00001 -0.00001 -0.00002 3.12070 D39 -1.03818 0.00000 0.00000 0.00000 -0.00001 -1.03818 D40 1.09355 0.00000 0.00000 0.00000 0.00000 1.09355 D41 -3.12668 0.00000 0.00000 0.00000 -0.00001 -3.12668 D42 3.13101 0.00000 -0.00001 0.00000 -0.00001 3.13100 D43 -1.02045 0.00000 0.00000 0.00000 0.00000 -1.02045 D44 1.04251 0.00000 0.00000 0.00000 -0.00001 1.04250 D45 1.02666 0.00000 0.00000 0.00000 0.00000 1.02666 D46 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D47 -1.06184 0.00000 0.00000 0.00000 0.00000 -1.06184 D48 -0.03073 0.00000 0.00000 0.00000 0.00000 -0.03073 D49 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13924 D50 2.04195 0.00000 0.00000 -0.00001 0.00000 2.04195 D51 -1.06657 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13225 0.00000 0.00000 0.00000 0.00000 -2.13225 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00525 0.00000 0.00000 0.00000 0.00000 1.00525 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13326 0.00000 0.00000 0.00000 0.00000 -1.13326 D58 0.96374 0.00000 0.00000 0.00000 0.00000 0.96374 D59 3.05515 0.00000 0.00000 0.00000 0.00000 3.05515 D60 3.08315 0.00000 0.00000 0.00000 0.00000 3.08315 D61 -1.10304 0.00000 0.00000 0.00000 0.00000 -1.10304 D62 0.98838 0.00000 -0.00001 0.00000 0.00000 0.98837 D63 2.36829 0.00000 0.00001 -0.00002 -0.00001 2.36828 D64 -0.78808 0.00000 0.00001 -0.00002 -0.00001 -0.78808 D65 -1.76650 0.00000 0.00001 -0.00002 -0.00001 -1.76651 D66 1.36031 0.00000 0.00001 -0.00001 -0.00001 1.36031 D67 0.30830 0.00000 0.00001 -0.00002 -0.00001 0.30829 D68 -2.84807 0.00000 0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.489890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992082 7.926102 6.673634 2 9 0 -2.014906 10.809251 2.836300 3 9 0 2.403632 9.481357 -0.007253 4 8 0 1.073344 8.394793 4.462065 5 7 0 1.118606 11.163867 5.087823 6 7 0 2.143087 10.900760 5.930215 7 7 0 2.713761 12.533284 4.472687 8 7 0 -0.509805 7.358239 6.485059 9 7 0 3.787468 4.284754 11.983420 10 6 0 3.070766 11.746460 5.522248 11 6 0 1.479521 12.132325 4.227412 12 6 0 -0.105690 10.394851 5.142191 13 6 0 -0.065309 9.168638 4.189073 14 6 0 -1.364248 8.316311 4.369034 15 6 0 -1.369502 7.100376 3.431380 16 6 0 -1.497247 7.857258 5.797590 17 6 0 -2.208341 7.236531 8.038583 18 6 0 -0.889725 7.008656 7.764396 19 6 0 2.997269 4.747708 11.272010 20 6 0 0.110882 6.432116 8.681609 21 6 0 -0.107467 6.402850 10.064216 22 6 0 0.833249 5.848454 10.917194 23 6 0 2.017930 5.320038 10.391915 24 6 0 2.251917 5.352307 9.013062 25 6 0 1.301915 5.905510 8.168715 26 6 0 0.057824 9.654016 2.747337 27 6 0 1.183292 9.331071 1.991486 28 6 0 1.306177 9.807587 0.696422 29 6 0 0.343047 10.607158 0.103594 30 6 0 -0.785414 10.935772 0.846414 31 6 0 -0.906485 10.458232 2.140006 32 1 0 4.037269 11.802119 6.002587 33 1 0 0.820334 12.508973 3.458569 34 1 0 0.916355 7.957492 5.317660 35 1 0 -2.220436 8.951929 4.132428 36 1 0 -2.756596 7.022939 8.943917 37 1 0 -1.010538 6.831312 10.484922 38 1 0 0.658954 5.831158 11.986845 39 1 0 3.171150 4.943723 8.609214 40 1 0 1.477227 5.927258 7.099641 41 1 0 1.959082 8.713590 2.423683 42 1 0 0.474348 10.962700 -0.911095 43 1 0 -1.570836 11.558013 0.434427 44 1 0 -0.945017 11.045733 4.894951 45 1 0 -0.214984 10.059234 6.173880 46 1 0 -0.487565 6.482532 3.612492 47 1 0 -2.263690 6.495424 3.598377 48 1 0 -1.361884 7.422246 2.387624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727359 5.419647 0.000000 4 O 4.651709 4.243820 4.788016 0.000000 5 N 5.467694 3.874791 5.517421 2.839259 0.000000 6 N 5.980905 5.183588 6.110329 3.095106 1.352187 7 N 7.656823 5.292480 5.429577 4.451763 2.190483 8 N 2.553376 5.242924 7.426026 2.770074 4.368844 9 N 9.349628 12.645410 13.141382 8.990532 10.099222 10 C 7.258027 5.827241 6.012582 4.043186 2.083043 11 C 6.608445 3.987071 5.080748 3.766854 1.344796 12 C 4.095278 3.022245 5.800685 2.419282 1.446804 13 C 4.035213 2.884880 4.878792 1.403529 2.488041 14 C 2.848384 2.997895 5.891191 2.440629 3.845751 15 C 3.718440 3.811354 5.632922 2.950479 5.044447 16 C 1.733991 4.213249 7.179885 2.946270 4.275526 17 C 1.718385 6.313913 9.541752 4.990242 5.932920 18 C 2.539956 6.324293 8.795396 4.084166 5.335094 19 C 8.192654 11.533664 12.246698 7.961034 9.107175 20 C 3.986521 7.605650 9.489515 4.752155 6.026630 21 C 4.705034 8.677410 10.826694 6.061868 6.995357 22 C 6.079275 9.900623 11.619279 6.943355 7.894088 23 C 6.761465 10.172636 11.207499 6.746071 7.943079 24 C 6.292605 9.280970 9.921601 5.599761 7.103952 25 C 4.975587 7.967598 8.991492 4.470797 6.097198 26 C 5.263404 2.374592 3.622209 2.357375 2.980400 27 C 6.428857 3.623147 2.346651 2.644328 3.598699 28 C 7.598821 4.075782 1.343872 4.028681 4.599901 29 C 7.840700 3.615033 2.350686 4.942081 5.074836 30 C 6.919826 2.342499 3.607504 4.794214 4.654769 31 C 5.595997 1.355226 4.064711 3.683675 3.645345 32 H 8.055160 6.902173 6.646269 4.771575 3.124541 33 H 6.773025 3.363757 4.866746 4.242346 2.133716 34 H 4.137092 4.783509 5.734881 0.973612 3.220959 35 H 2.847013 2.274166 6.228905 3.356792 4.117603 36 H 2.454657 7.224212 10.620509 6.052885 6.858129 37 H 4.432945 8.679526 11.347468 6.562152 7.241061 38 H 6.778575 10.754693 12.658051 7.960293 8.731871 39 H 7.115230 9.727596 9.768455 5.788741 7.436621 40 H 4.914426 7.362399 7.999862 3.634372 5.621219 41 H 6.572385 4.511610 2.587768 2.245254 3.715899 42 H 8.874974 4.501433 2.594888 5.985298 6.036767 43 H 7.357882 2.554768 4.505993 5.763638 5.389114 44 H 4.133556 2.332088 6.139408 3.359859 2.075980 45 H 3.537270 3.865447 6.737766 2.713017 2.044064 46 H 4.210355 4.653573 5.518562 2.610547 5.164426 47 H 3.469092 4.387682 6.610617 3.935652 5.954221 48 H 4.613166 3.478440 4.914721 3.343575 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460397 6.420445 0.000000 9 N 9.116842 11.207239 7.625276 0.000000 10 C 1.319937 1.359457 5.744909 9.896336 0.000000 11 C 2.203772 1.320711 5.643252 11.272384 2.087475 12 C 2.435964 3.601449 3.344790 9.964556 3.472918 13 C 3.302852 4.373158 2.957478 9.972365 4.272878 14 C 4.627965 5.867177 2.474982 10.038551 5.724087 15 C 5.746771 6.875598 3.182849 10.375907 6.758240 16 C 4.746843 6.430643 1.302565 8.885690 6.005701 17 C 6.066854 8.062153 2.305055 7.760442 7.385146 18 C 5.264090 7.371702 1.379584 6.862648 6.569590 19 C 8.192951 10.340521 6.483004 1.159675 9.058018 20 C 5.627504 7.855842 2.463288 5.387987 6.854541 21 C 6.510464 8.763945 3.726259 4.831169 7.699663 22 C 7.218825 9.473909 4.871044 3.508476 8.300507 23 C 7.146110 9.356941 5.080081 2.595374 8.131483 24 C 6.348317 8.508510 4.247549 3.510073 7.330859 25 C 5.538138 7.718894 2.868353 4.832887 6.652016 26 C 4.004173 4.280306 4.423049 11.315672 4.599595 27 C 4.347266 4.330458 5.191420 11.492858 4.675783 28 C 5.411842 4.865275 6.542585 12.808388 5.491958 29 C 6.105396 5.330968 7.211513 13.891260 6.172541 30 C 5.867059 5.286410 6.683489 13.754279 6.114799 31 C 4.884814 4.780526 5.352270 12.531473 5.377510 32 H 2.098956 2.151016 6.376264 9.609555 1.080719 33 H 3.231882 2.148044 6.120374 12.211255 3.147164 34 H 3.246987 4.988239 1.938003 8.134166 4.363442 35 H 5.105909 6.106405 3.316773 10.932315 6.143112 36 H 6.937347 8.959944 3.347608 7.717578 8.244854 37 H 6.873944 9.084594 4.065377 5.634830 8.089738 38 H 8.036559 10.276347 5.828175 3.489839 9.088380 39 H 6.612129 8.655721 4.887878 3.492757 7.471056 40 H 5.152344 7.215919 2.524621 5.646798 6.236237 41 H 4.136827 4.399776 4.942383 10.693276 4.476075 42 H 7.042162 6.038776 8.286361 14.894302 6.981659 43 H 6.665500 5.967954 7.441373 14.662570 6.889550 44 H 3.260241 3.972124 4.039241 10.879046 4.124443 45 H 2.515559 4.194345 2.734800 9.116743 3.750668 46 H 5.640293 6.899277 3.003165 9.652905 6.634593 47 H 6.653130 7.873703 3.486186 10.574144 7.728589 48 H 6.077404 6.861566 4.185584 11.333093 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342366 1.553597 0.000000 14 C 4.761201 2.549915 1.563998 0.000000 15 C 5.837047 3.921436 2.559829 1.535487 0.000000 16 C 5.440846 2.967382 2.521407 1.506383 2.487597 17 C 7.217628 4.773387 4.810858 3.917143 4.684923 18 C 6.661499 4.353963 4.257714 3.669281 4.360462 19 C 10.318066 8.893439 8.893369 8.911164 9.277888 20 C 7.362433 5.317674 5.263314 4.931987 5.495726 21 C 8.331488 6.337381 6.493741 6.138072 6.787767 22 C 9.200972 7.409588 7.556365 7.334693 7.902964 23 C 9.203164 7.604149 7.591235 7.529400 7.943131 24 C 8.334728 6.780060 6.573036 6.590066 6.879360 25 C 7.371475 5.594228 5.324928 5.230484 5.568349 26 C 3.217742 2.512150 1.526222 2.538039 3.004372 27 C 3.596407 3.566518 2.532741 3.629384 3.683213 28 C 4.231117 4.701395 3.806289 4.779451 4.687030 29 C 4.541320 5.062993 4.350544 5.133889 5.128792 30 C 4.241795 4.382730 3.848984 4.427807 4.661917 31 C 3.585091 3.107798 2.563065 3.125050 3.627289 32 H 3.130872 4.459237 5.201462 6.632929 7.612534 33 H 1.080514 2.856854 3.532115 4.814536 5.835156 34 H 4.351440 2.648790 1.924642 2.495955 3.085100 35 H 4.879920 2.752053 2.166736 1.092269 2.154949 36 H 8.142231 5.731510 5.869888 4.953887 5.684899 37 H 8.570739 6.485548 6.781907 6.303524 7.067793 38 H 10.029299 8.262038 8.512849 8.264405 8.883779 39 H 8.587072 7.243807 6.918253 7.065643 7.216553 40 H 6.837585 5.128024 4.621404 4.608446 4.789177 41 H 3.895019 3.805287 2.724303 3.871271 3.833717 42 H 5.364946 6.107468 5.433378 6.185755 6.097083 43 H 4.901147 5.065831 4.698201 5.102200 5.375202 44 H 2.739466 1.090525 2.189894 2.811065 4.229429 45 H 3.310255 1.090397 2.180601 2.759720 4.196315 46 H 6.013960 4.218063 2.779553 2.168796 1.091946 47 H 6.795732 4.716552 3.511108 2.172220 1.092441 48 H 5.800280 4.242882 2.824219 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365962 0.000000 19 C 7.735583 6.614202 5.702978 0.000000 20 C 3.596481 2.537590 1.474752 4.228314 0.000000 21 C 4.717084 3.035108 2.503617 3.719899 1.400048 22 C 5.973010 4.411851 3.775559 2.453674 2.420810 23 C 6.316785 5.203122 4.267287 1.435700 2.792614 24 C 5.538075 4.939010 3.764648 2.454371 2.420719 25 C 4.155341 3.756388 2.486703 3.720910 1.399618 26 C 3.866604 6.243158 5.750362 10.265585 6.752705 27 C 4.883015 7.242766 6.558773 10.508371 7.369650 28 C 6.138801 8.536364 7.912791 11.845051 8.751328 29 C 6.585607 8.990816 8.553177 12.888428 9.542914 30 C 5.873508 8.211967 7.955602 12.700153 9.081659 31 C 4.526808 6.845977 6.598002 11.456128 7.748368 32 H 6.799619 7.999846 7.096235 8.866405 7.171514 33 H 5.699180 7.612362 7.191519 11.226137 8.044356 34 H 2.462895 4.205584 3.185708 7.077232 3.780438 35 H 2.119923 4.266238 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208320 6.610874 2.939440 37 H 4.822917 2.753817 2.728975 4.585131 2.160759 38 H 6.860114 5.077916 4.649084 2.674429 3.403840 39 H 6.179632 5.875501 4.633398 2.675657 3.403791 40 H 3.777265 4.022340 2.685849 4.594619 2.150441 41 H 4.905380 7.146763 6.288539 9.751869 6.912496 42 H 7.650974 10.058722 9.631163 13.907527 10.615001 43 H 6.516481 8.769539 8.653844 13.590476 9.854897 44 H 3.359477 5.097885 4.953258 9.791507 6.061284 45 H 2.575750 3.926608 3.505859 8.032547 4.421638 46 H 2.772000 4.808313 4.204385 8.591967 5.104569 47 H 2.697882 4.501970 4.416662 9.466617 5.610868 48 H 3.440266 5.717021 5.413287 10.251229 6.539392 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413840 2.788734 2.407918 1.386168 0.000000 26 C 8.008377 9.046002 9.003607 7.910629 6.707488 27 C 8.683864 9.587462 9.346240 8.140949 7.064467 28 C 10.067084 10.970988 10.707346 9.482112 8.429792 29 C 10.820959 11.824530 11.687960 10.518359 9.384621 30 C 10.294409 11.398311 11.424175 10.348652 9.125600 31 C 8.937430 10.065573 10.151218 9.126055 7.870809 32 H 7.926397 8.358543 8.084634 7.338292 6.851590 33 H 9.043236 9.999689 10.059140 9.171679 8.125462 34 H 5.098521 5.984124 5.823890 4.714522 3.533809 35 H 6.793272 8.061613 8.386629 7.535238 6.162730 36 H 2.942357 4.261482 5.271875 5.280246 4.280314 37 H 1.084486 2.133640 3.385885 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395017 3.872289 3.391185 2.142870 1.083571 41 H 8.245476 9.034170 8.660968 7.402965 6.428264 42 H 11.899083 12.891576 12.727148 11.537987 10.426072 43 H 11.020435 12.176498 12.285892 11.256874 10.001135 44 H 6.998510 8.151156 8.472263 7.719736 6.495238 45 H 5.339983 6.428725 6.725898 6.025091 4.851162 46 H 6.463402 7.450187 7.320483 6.160221 4.928931 47 H 6.816519 7.973374 8.115784 7.142565 5.826622 48 H 7.844922 8.947011 8.939301 7.825640 6.543495 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428692 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571982 5.508194 6.292250 7.062105 7.113013 33 H 3.039417 3.518968 3.893969 3.885944 3.446265 34 H 3.197159 3.608519 4.993061 5.876725 5.635442 35 H 2.757149 4.038904 4.997528 5.053982 4.097903 36 H 7.296651 8.317841 9.606329 10.030240 9.206811 37 H 8.305376 9.121411 10.490001 11.129293 10.478459 38 H 10.017191 10.603374 11.987683 12.810997 12.339064 39 H 8.138874 8.185031 9.473520 10.602747 10.574503 40 H 5.903049 6.145372 7.489154 8.493086 8.325119 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987465 4.922248 4.980819 4.053174 45 H 3.461187 4.469655 5.690325 6.120456 5.429144 46 H 3.332305 3.678804 4.772522 5.478579 5.250833 47 H 4.011284 4.743910 5.668838 5.992908 5.429115 48 H 2.669412 3.206004 3.958354 4.274020 3.879756 31 32 33 34 35 31 C 0.000000 32 H 6.416095 0.000000 33 H 2.987650 4.161772 0.000000 34 H 4.435530 4.999040 4.917461 0.000000 35 H 2.822262 7.126006 4.727889 3.497590 0.000000 36 H 7.843300 8.811844 8.542835 5.245349 5.211419 37 H 9.099615 8.383353 9.217243 5.628658 6.805516 38 H 10.991845 9.103667 10.832855 7.004683 8.928716 39 H 9.428021 7.387982 9.449259 5.000124 8.073199 40 H 7.128099 6.501642 7.550357 2.758965 5.623674 41 H 3.366856 5.163955 4.095445 3.167659 4.521613 42 H 3.386798 7.822917 4.648078 6.929937 6.061533 43 H 2.135388 7.906633 3.970825 6.557121 4.570434 44 H 2.817156 5.159666 2.705685 3.630512 2.567518 45 H 4.112118 4.598766 3.800792 2.535816 3.068466 46 H 4.260270 7.381375 6.168654 2.655954 3.061226 47 H 4.435392 8.581570 6.759699 3.899520 2.514260 48 H 3.079921 7.835950 5.637712 3.749930 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727128 2.458309 0.000000 39 H 6.290734 4.956590 4.301984 0.000000 40 H 4.746274 4.297256 4.956165 2.472959 0.000000 41 H 8.222491 8.794611 10.072379 7.344508 5.464469 42 H 11.094231 12.212389 13.882495 11.581758 9.514901 43 H 9.715160 11.120615 13.085381 11.535268 9.242358 44 H 5.988223 7.000958 8.947596 8.244581 6.076735 45 H 4.832389 5.444031 7.240923 6.600395 4.560026 46 H 5.819332 6.901119 8.477534 6.381329 4.040909 47 H 5.394073 7.007689 8.907833 7.553393 5.155204 48 H 6.714882 8.126431 9.937827 8.087006 5.700759 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469882 5.977596 4.533250 0.000000 45 H 4.538865 7.175534 6.084898 1.772508 0.000000 46 H 3.518091 6.438945 6.085564 4.762013 4.407699 47 H 4.912430 6.912940 6.010028 4.911753 4.850892 48 H 3.563381 5.175722 4.578560 4.426074 4.754453 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5425125985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5000589579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000001 0.000012 -0.000015 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2343 2327. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000024 0.000001511 0.000000385 2 9 0.000000508 0.000001351 0.000001090 3 9 -0.000000965 0.000000027 -0.000000508 4 8 -0.000000091 -0.000000593 -0.000000037 5 7 0.000001529 0.000000103 0.000000226 6 7 0.000001526 -0.000001104 -0.000000331 7 7 0.000001314 -0.000000643 0.000000568 8 7 -0.000000998 0.000000294 0.000000127 9 7 -0.000000501 -0.000002772 -0.000001983 10 6 0.000001509 -0.000001542 -0.000000039 11 6 0.000001316 -0.000000674 0.000000173 12 6 0.000000175 0.000000226 0.000000742 13 6 -0.000000036 0.000000533 0.000000127 14 6 -0.000000079 0.000001289 0.000000785 15 6 -0.000001434 0.000001550 0.000000172 16 6 -0.000000293 0.000000812 0.000000630 17 6 -0.000000214 0.000000562 0.000000382 18 6 0.000000260 0.000000215 -0.000000228 19 6 -0.000000137 -0.000002298 -0.000001517 20 6 -0.000000079 -0.000000453 -0.000000076 21 6 0.000000259 -0.000000801 0.000000137 22 6 0.000000534 -0.000001413 -0.000000922 23 6 -0.000000314 -0.000001661 -0.000001147 24 6 -0.000000700 -0.000001542 -0.000000787 25 6 0.000000148 -0.000001345 -0.000000936 26 6 -0.000000278 0.000000603 0.000000323 27 6 -0.000000223 0.000000040 -0.000000427 28 6 -0.000000890 0.000000468 0.000000484 29 6 -0.000000387 0.000001035 -0.000000081 30 6 -0.000000015 0.000001432 0.000000957 31 6 -0.000000293 0.000001518 0.000000736 32 1 0.000001772 -0.000001797 -0.000000452 33 1 0.000001393 0.000000201 0.000000542 34 1 -0.000000299 -0.000000123 -0.000000328 35 1 -0.000000417 0.000001585 0.000000712 36 1 0.000000428 0.000000744 0.000000639 37 1 0.000000589 -0.000000284 0.000000109 38 1 0.000000498 -0.000001399 -0.000000520 39 1 -0.000000757 -0.000001944 -0.000001509 40 1 -0.000000725 -0.000000854 -0.000000744 41 1 -0.000000839 -0.000000088 -0.000000451 42 1 -0.000000693 0.000001154 0.000000513 43 1 -0.000000013 0.000001891 0.000001109 44 1 0.000001089 0.000000588 0.000000756 45 1 0.000000857 0.000000223 0.000000491 46 1 -0.000001320 0.000000642 -0.000000165 47 1 -0.000001407 0.000001547 0.000000231 48 1 -0.000001334 0.000001187 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002772 RMS 0.000000920 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 0.000000653 RMS 0.000000152 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= 1.36D-10 DEPred=-7.49D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00284 0.00422 0.00465 0.00736 Eigenvalues --- 0.00921 0.01091 0.01548 0.01602 0.01790 Eigenvalues --- 0.01901 0.01968 0.02029 0.02103 0.02131 Eigenvalues --- 0.02160 0.02169 0.02180 0.02206 0.02218 Eigenvalues --- 0.02233 0.02244 0.02252 0.02257 0.02263 Eigenvalues --- 0.02274 0.02312 0.02340 0.02500 0.02555 Eigenvalues --- 0.02719 0.03304 0.03705 0.04441 0.04901 Eigenvalues --- 0.05100 0.05294 0.05488 0.05587 0.05631 Eigenvalues --- 0.05854 0.06372 0.06560 0.07200 0.07381 Eigenvalues --- 0.08324 0.08854 0.09350 0.09532 0.12533 Eigenvalues --- 0.13807 0.14933 0.15680 0.15913 0.15963 Eigenvalues --- 0.16000 0.16002 0.16011 0.16015 0.16023 Eigenvalues --- 0.16040 0.16098 0.16442 0.17833 0.18013 Eigenvalues --- 0.19206 0.19440 0.21048 0.21957 0.22191 Eigenvalues --- 0.22818 0.23082 0.23403 0.23565 0.24153 Eigenvalues --- 0.24489 0.24724 0.24834 0.25004 0.25193 Eigenvalues --- 0.25490 0.25889 0.26383 0.27372 0.28145 Eigenvalues --- 0.28203 0.29618 0.30449 0.30898 0.32270 Eigenvalues --- 0.32866 0.33969 0.34357 0.34514 0.34621 Eigenvalues --- 0.34684 0.34923 0.35154 0.35304 0.35361 Eigenvalues --- 0.35503 0.35514 0.35542 0.35591 0.35644 Eigenvalues --- 0.35742 0.36034 0.36302 0.36506 0.37410 Eigenvalues --- 0.37859 0.39561 0.39894 0.41767 0.42724 Eigenvalues --- 0.43423 0.45023 0.45577 0.46119 0.46752 Eigenvalues --- 0.46931 0.47198 0.47520 0.47834 0.47994 Eigenvalues --- 0.48367 0.49293 0.50509 0.50682 0.52854 Eigenvalues --- 0.53448 0.53991 0.54423 0.55632 0.59510 Eigenvalues --- 0.64582 0.67380 1.27878 Eigenvalue 1 is 1.40D-05 Eigenvector: D76 D75 D18 D74 D73 1 0.31035 0.30987 -0.29301 0.28816 0.28768 D19 D17 D65 D63 D67 1 -0.28533 -0.25784 -0.23581 -0.23514 -0.22144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.32232197D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15268 0.09118 0.11243 0.18850 0.45521 Iteration 1 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.902519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926071 6.673618 2 9 0 -2.014894 10.809263 2.836318 3 9 0 2.403616 9.481350 -0.007268 4 8 0 1.073345 8.394776 4.462057 5 7 0 1.118618 11.163857 5.087825 6 7 0 2.143113 10.900732 5.930193 7 7 0 2.713757 12.533296 4.472698 8 7 0 -0.509806 7.358238 6.485057 9 7 0 3.787467 4.284790 11.983440 10 6 0 3.070783 11.746446 5.522232 11 6 0 1.479515 12.132336 4.227431 12 6 0 -0.105678 10.394839 5.142197 13 6 0 -0.065304 9.168631 4.189071 14 6 0 -1.364248 8.316311 4.369031 15 6 0 -1.369510 7.100381 3.431370 16 6 0 -1.497248 7.857250 5.797584 17 6 0 -2.208351 7.236499 8.038568 18 6 0 -0.889729 7.008643 7.764389 19 6 0 2.997268 4.747736 11.272026 20 6 0 0.110880 6.432113 8.681607 21 6 0 -0.107472 6.402856 10.064215 22 6 0 0.833246 5.848470 10.917198 23 6 0 2.017929 5.320056 10.391924 24 6 0 2.251919 5.352315 9.013072 25 6 0 1.301916 5.905509 8.168720 26 6 0 0.057827 9.654016 2.747338 27 6 0 1.183288 9.331065 1.991478 28 6 0 1.306168 9.807586 0.696416 29 6 0 0.343041 10.607168 0.103597 30 6 0 -0.785412 10.935787 0.846426 31 6 0 -0.906479 10.458242 2.140016 32 1 0 4.037294 11.802099 6.002556 33 1 0 0.820315 12.509000 3.458607 34 1 0 0.916358 7.957482 5.317655 35 1 0 -2.220433 8.951935 4.132429 36 1 0 -2.756606 7.022896 8.943898 37 1 0 -1.010544 6.831318 10.484916 38 1 0 0.658949 5.831182 11.986850 39 1 0 3.171155 4.943732 8.609229 40 1 0 1.477231 5.927250 7.099646 41 1 0 1.959076 8.713577 2.423668 42 1 0 0.474337 10.962712 -0.911091 43 1 0 -1.570832 11.558037 0.434447 44 1 0 -0.945005 11.045722 4.894963 45 1 0 -0.214968 10.059218 6.173884 46 1 0 -0.487576 6.482530 3.612479 47 1 0 -2.263701 6.495433 3.598362 48 1 0 -1.361888 7.422254 2.387614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898222 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467717 3.874779 5.517428 2.839268 0.000000 6 N 5.980938 5.183576 6.110315 3.095100 1.352187 7 N 7.656845 5.292463 5.429609 4.451787 2.190482 8 N 2.553376 5.242915 7.426029 2.770073 4.368839 9 N 9.349629 12.645394 13.141399 8.990532 10.099200 10 C 7.258057 5.827225 6.012582 4.043194 2.083043 11 C 6.608461 3.987055 5.080784 3.766879 1.344796 12 C 4.095296 3.022239 5.800690 2.419284 1.446805 13 C 4.035221 2.884877 4.878793 1.403529 2.488042 14 C 2.848383 2.997892 5.891188 2.440629 3.845751 15 C 3.718428 3.811353 5.632914 2.950477 5.044448 16 C 1.733991 4.213245 7.179885 2.946272 4.275530 17 C 1.718385 6.313911 9.541754 4.990247 5.932937 18 C 2.539957 6.324286 8.795400 4.084168 5.335097 19 C 8.192655 11.533648 12.246713 7.961034 9.107155 20 C 3.986522 7.605640 9.489522 4.752156 6.026625 21 C 4.705035 8.677394 10.826701 6.061868 6.995347 22 C 6.079276 9.900606 11.619288 6.943355 7.894072 23 C 6.761466 10.172622 11.207512 6.746071 7.943062 24 C 6.292607 9.280963 9.921617 5.599763 7.103939 25 C 4.975590 7.967593 8.991505 4.470799 6.097191 26 C 5.263408 2.374592 3.622209 2.357376 2.980398 27 C 6.428859 3.623147 2.346651 2.644330 3.598703 28 C 7.598821 4.075781 1.343872 4.028683 4.599903 29 C 7.840699 3.615033 2.350686 4.942084 5.074835 30 C 6.919826 2.342500 3.607504 4.794216 4.654762 31 C 5.596000 1.355226 4.064711 3.683676 3.645337 32 H 8.055195 6.902157 6.646260 4.771580 3.124541 33 H 6.773034 3.363742 4.866805 4.242379 2.133717 34 H 4.137100 4.783506 5.734886 0.973611 3.220958 35 H 2.847015 2.274163 6.228901 3.356793 4.117601 36 H 2.454659 7.224213 10.620511 6.052890 6.858150 37 H 4.432946 8.679506 11.347470 6.562151 7.241051 38 H 6.778576 10.754672 12.658059 7.960292 8.731853 39 H 7.115232 9.727593 9.768475 5.788743 7.436608 40 H 4.914430 7.362401 7.999878 3.634375 5.621217 41 H 6.572389 4.511610 2.587768 2.245257 3.715908 42 H 8.874972 4.501433 2.594888 5.985301 6.036766 43 H 7.357881 2.554768 4.505993 5.763639 5.389104 44 H 4.133570 2.332079 6.139413 3.359860 2.075979 45 H 3.537296 3.865443 6.737771 2.713018 2.044065 46 H 4.210342 4.653573 5.518557 2.610544 5.164428 47 H 3.469074 4.387682 6.610606 3.935651 5.954222 48 H 4.613158 3.478445 4.914708 3.343572 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460395 6.420449 0.000000 9 N 9.116820 11.207228 7.625278 0.000000 10 C 1.319937 1.359456 5.744912 9.896321 0.000000 11 C 2.203772 1.320711 5.643251 11.272369 2.087475 12 C 2.435966 3.601449 3.344778 9.964532 3.472919 13 C 3.302845 4.373167 2.957474 9.972359 4.272878 14 C 4.627963 5.867182 2.474983 10.038554 5.724089 15 C 5.746765 6.875608 3.182858 10.375928 6.758241 16 C 4.746852 6.430652 1.302564 8.885691 6.005712 17 C 6.066885 8.062173 2.305054 7.760441 7.385175 18 C 5.264102 7.371712 1.379584 6.862648 6.569604 19 C 8.192931 10.340511 6.483006 1.159674 9.058006 20 C 5.627505 7.855846 2.463289 5.387986 6.854546 21 C 6.510465 8.763942 3.726258 4.831168 7.699666 22 C 7.218818 9.473901 4.871044 3.508474 8.300503 23 C 7.146094 9.356936 5.080083 2.595374 8.131475 24 C 6.348300 8.508512 4.247554 3.510072 7.330853 25 C 5.538129 7.718901 2.868359 4.832886 6.652017 26 C 4.004159 4.280313 4.423047 11.315670 4.599587 27 C 4.347251 4.330481 5.191422 11.492865 4.675780 28 C 5.411826 4.865295 6.542586 12.808397 5.491952 29 C 6.105380 5.330976 7.211513 13.891264 6.172531 30 C 5.867042 5.286404 6.683485 13.754275 6.114783 31 C 4.884798 4.780518 5.352266 12.531466 5.377496 32 H 2.098956 2.151015 6.376270 9.609543 1.080719 33 H 3.231882 2.148044 6.120374 12.211242 3.147164 34 H 3.246976 4.988253 1.938005 8.134164 4.363444 35 H 5.105909 6.106403 3.316771 10.932314 6.143111 36 H 6.937383 8.959967 3.347606 7.717573 8.244888 37 H 6.873950 9.084588 4.065373 5.634829 8.089743 38 H 8.036552 10.276334 5.828174 3.489837 9.088376 39 H 6.612106 8.655725 4.887885 3.492757 7.471047 40 H 5.152334 7.215933 2.524631 5.646797 6.236240 41 H 4.136815 4.399809 4.942388 10.693288 4.476079 42 H 7.042146 6.038784 8.286360 14.894308 6.981648 43 H 6.665483 5.967939 7.441368 14.662563 6.889531 44 H 3.260245 3.972118 4.039225 10.879017 4.124443 45 H 2.515567 4.194344 2.734785 9.116712 3.750673 46 H 5.640286 6.899295 3.003175 9.652930 6.634597 47 H 6.653128 7.873711 3.486199 10.574172 7.728592 48 H 6.077393 6.861574 4.185592 11.333112 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342377 1.553597 0.000000 14 C 4.761205 2.549914 1.563998 0.000000 15 C 5.837056 3.921435 2.559828 1.535487 0.000000 16 C 5.440851 2.967382 2.521408 1.506384 2.487597 17 C 7.217641 4.773396 4.810864 3.917143 4.684918 18 C 6.661503 4.353958 4.257714 3.669281 4.360466 19 C 10.318052 8.893416 8.893363 8.911167 9.277908 20 C 7.362431 5.317661 5.263312 4.931990 5.495737 21 C 8.331477 6.337365 6.493735 6.138071 6.787776 22 C 9.200958 7.409568 7.556359 7.334693 7.902977 23 C 9.203153 7.604128 7.591230 7.529403 7.943149 24 C 8.334726 6.780043 6.573034 6.590073 6.879381 25 C 7.371477 5.594215 5.324928 5.230491 5.568368 26 C 3.217754 2.512150 1.526222 2.538038 3.004370 27 C 3.596436 3.566521 2.532742 3.629383 3.683207 28 C 4.231143 4.701398 3.806290 4.779448 4.687023 29 C 4.541334 5.062995 4.350544 5.133885 5.128787 30 C 4.241794 4.382728 3.848983 4.427804 4.661914 31 C 3.585088 3.107795 2.563064 3.125048 3.627288 32 H 3.130872 4.459239 5.201460 6.632930 7.612534 33 H 1.080514 2.856855 3.532134 4.814543 5.835172 34 H 4.351453 2.648783 1.924642 2.495959 3.085107 35 H 4.879917 2.752052 2.166737 1.092269 2.154950 36 H 8.142246 5.731523 5.869895 4.953887 5.684893 37 H 8.570724 6.485531 6.781900 6.303520 7.067798 38 H 10.029280 8.262015 8.512841 8.264403 8.883791 39 H 8.587073 7.243791 6.918253 7.065652 7.216578 40 H 6.837596 5.128017 4.621408 4.608457 4.789198 41 H 3.895055 3.805292 2.724305 3.871270 3.833711 42 H 5.364961 6.107470 5.433378 6.185751 6.097076 43 H 4.901139 5.065828 4.698199 5.102196 5.375199 44 H 2.739457 1.090525 2.189892 2.811059 4.229424 45 H 3.310252 1.090397 2.180602 2.759722 4.196316 46 H 6.013976 4.218061 2.779552 2.168796 1.091947 47 H 6.795739 4.716551 3.511107 2.172221 1.092441 48 H 5.800290 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035111 2.503618 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435700 2.792614 24 C 5.538079 4.939009 3.764649 2.454370 2.420719 25 C 4.155346 3.756388 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265583 6.752705 27 C 4.883016 7.242770 6.558776 10.508377 7.369654 28 C 6.138800 8.536365 7.912793 11.845059 8.751332 29 C 6.585605 8.990816 8.553177 12.888431 9.542915 30 C 5.873505 8.211967 7.955599 12.700149 9.081656 31 C 4.526806 6.845978 6.597999 11.456121 7.748364 32 H 6.799632 7.999882 7.096255 8.866397 7.171526 33 H 5.699184 7.612367 7.191519 11.226124 8.044352 34 H 2.462900 4.205590 3.185711 7.077230 3.780439 35 H 2.119923 4.266238 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939438 37 H 4.822914 2.753821 2.728975 4.585130 2.160759 38 H 6.860113 5.077918 4.649085 2.674428 3.403840 39 H 6.179638 5.875501 4.633399 2.675656 3.403792 40 H 3.777273 4.022340 2.685851 4.594618 2.150442 41 H 4.905383 7.146769 6.288544 9.751880 6.912503 42 H 7.650972 10.058722 9.631163 13.907532 10.615003 43 H 6.516477 8.769537 8.653840 13.590469 9.854892 44 H 3.359472 5.097889 4.953249 9.791480 6.061267 45 H 2.575754 3.926622 3.505854 8.032518 4.421622 46 H 2.771999 4.808306 4.204389 8.591991 5.104582 47 H 2.697883 4.501963 4.416669 9.466644 5.610885 48 H 3.440268 5.717018 5.413291 10.251247 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008373 9.045997 9.003605 7.910632 6.707491 27 C 8.683866 9.587464 9.346246 8.140958 7.064476 28 C 10.067085 10.970991 10.707353 9.482123 8.429801 29 C 10.820956 11.824529 11.687963 10.518367 9.384628 30 C 10.294401 11.398303 11.424172 10.348655 9.125603 31 C 8.937421 10.065563 10.151212 9.126054 7.870810 32 H 7.926410 8.358548 8.084631 7.338288 6.851593 33 H 9.043221 9.999671 10.059130 9.171680 8.125467 34 H 5.098521 5.984123 5.823889 4.714523 3.533811 35 H 6.793268 8.061609 8.386629 7.535242 6.162735 36 H 2.942358 4.261481 5.271871 5.280241 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245483 9.034179 8.660978 7.402978 6.428275 42 H 11.899081 12.891575 12.727152 11.537997 10.426080 43 H 11.020423 12.176486 12.285885 11.256874 10.001136 44 H 6.998488 8.151130 8.472238 7.719717 6.495224 45 H 5.339963 6.428699 6.725871 6.025068 4.851144 46 H 6.463414 7.450203 7.320504 6.160246 4.928952 47 H 6.816534 7.973393 8.115809 7.142592 5.826646 48 H 7.844930 8.947023 8.939317 7.825660 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571971 5.508185 6.292237 7.062088 7.112993 33 H 3.039445 3.519018 3.894019 3.885981 3.446280 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757148 4.038902 4.997524 5.053977 4.097898 36 H 7.296655 8.317846 9.606331 10.030241 9.206812 37 H 8.305369 9.121410 10.489998 11.129286 10.478447 38 H 10.017184 10.603375 11.987684 12.810993 12.339052 39 H 8.138879 8.185043 9.473534 10.602759 10.574510 40 H 5.903056 6.145383 7.489167 8.493098 8.325128 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748601 3.987469 4.922251 4.980821 4.053172 45 H 3.461188 4.469658 5.690328 6.120458 5.429143 46 H 3.332304 3.678801 4.772519 5.478577 5.250833 47 H 4.011281 4.743903 5.668828 5.992900 5.429110 48 H 2.669410 3.205995 3.958343 4.274013 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416078 0.000000 33 H 2.987659 4.161771 0.000000 34 H 4.435530 4.999041 4.917480 0.000000 35 H 2.822259 7.126005 4.727886 3.497593 0.000000 36 H 7.843302 8.811887 8.542841 5.245356 5.211421 37 H 9.099602 8.383369 9.217220 5.628658 6.805508 38 H 10.991832 9.103671 10.832831 7.004682 8.928710 39 H 9.428024 7.387972 9.449267 5.000125 8.073206 40 H 7.128106 6.501644 7.550374 2.758969 5.623684 41 H 3.366856 5.163952 4.095499 3.167665 4.521612 42 H 3.386798 7.822899 4.648114 6.929940 6.061527 43 H 2.135387 7.906610 3.970826 6.557121 4.570429 44 H 2.817153 5.159668 2.705672 3.630506 2.567512 45 H 4.112116 4.598773 3.800787 2.535808 3.068470 46 H 4.260271 7.381376 6.168679 2.655963 3.061226 47 H 4.435390 8.581572 6.759710 3.899530 2.514260 48 H 3.079922 7.835943 5.637732 3.749935 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336701 0.000000 38 H 4.727129 2.458310 0.000000 39 H 6.290729 4.956591 4.301984 0.000000 40 H 4.746270 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794615 10.072386 7.344523 5.464482 42 H 11.094231 12.212382 13.882491 11.581772 9.514914 43 H 9.715159 11.120599 13.085366 11.535273 9.242366 44 H 5.988231 7.000934 8.947567 8.244563 6.076727 45 H 4.832407 5.444013 7.240897 6.600373 4.560014 46 H 5.819323 6.901126 8.477550 6.381357 4.040932 47 H 5.394064 7.007699 8.907852 7.553424 5.155229 48 H 6.714878 8.126435 9.937838 8.087029 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469887 5.977599 4.533247 0.000000 45 H 4.538869 7.175536 6.084897 1.772508 0.000000 46 H 3.518088 6.438943 6.085564 4.762009 4.407698 47 H 4.912424 6.912930 6.010023 4.911748 4.850895 48 H 3.563371 5.175714 4.578560 4.426072 4.754455 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5420434009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4995898024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000024 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3579 3429. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2840 1740. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000162 0.000001331 0.000000897 2 9 0.000000198 0.000001640 0.000001133 3 9 -0.000001144 0.000000128 -0.000000292 4 8 -0.000000426 0.000000073 -0.000000335 5 7 0.000001211 -0.000000614 0.000000375 6 7 0.000001025 -0.000000802 0.000000117 7 7 0.000001630 -0.000001092 0.000000058 8 7 -0.000000050 -0.000000017 0.000000010 9 7 -0.000000211 -0.000002918 -0.000001810 10 6 0.000001545 -0.000001152 -0.000000206 11 6 0.000001509 -0.000000188 0.000000223 12 6 0.000000860 0.000000513 0.000000526 13 6 0.000000174 0.000000215 0.000000268 14 6 -0.000000418 0.000000986 0.000000349 15 6 -0.000001240 0.000001133 0.000000157 16 6 -0.000000528 0.000000930 0.000000254 17 6 0.000000225 0.000000729 0.000000524 18 6 -0.000000222 0.000000154 0.000000198 19 6 0.000000011 -0.000002451 -0.000001254 20 6 -0.000000120 -0.000000513 -0.000000358 21 6 0.000000272 -0.000000629 -0.000000366 22 6 -0.000000050 -0.000001180 -0.000000548 23 6 -0.000000195 -0.000001747 -0.000001110 24 6 -0.000000460 -0.000001580 -0.000001430 25 6 -0.000000606 -0.000000925 -0.000000751 26 6 -0.000000227 0.000000759 0.000000303 27 6 -0.000000712 0.000000324 0.000000077 28 6 -0.000000505 0.000000428 -0.000000286 29 6 -0.000000573 0.000001059 0.000000510 30 6 -0.000000206 0.000001395 0.000000786 31 6 0.000000287 0.000001058 0.000000544 32 1 0.000001661 -0.000001861 -0.000000351 33 1 0.000001348 0.000000057 0.000000585 34 1 -0.000000339 -0.000000322 -0.000000205 35 1 -0.000000147 0.000001407 0.000000808 36 1 0.000000258 0.000000829 0.000000536 37 1 0.000000595 -0.000000340 0.000000045 38 1 0.000000522 -0.000001436 -0.000000576 39 1 -0.000000772 -0.000001970 -0.000001473 40 1 -0.000000737 -0.000000844 -0.000000819 41 1 -0.000000710 -0.000000182 -0.000000396 42 1 -0.000000583 0.000001151 0.000000410 43 1 0.000000045 0.000001835 0.000001091 44 1 0.000001045 0.000000674 0.000000872 45 1 0.000000903 0.000000147 0.000000448 46 1 -0.000001484 0.000000779 -0.000000149 47 1 -0.000001447 0.000001609 0.000000336 48 1 -0.000001370 0.000001421 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002918 RMS 0.000000900 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 0.000000108 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= -1.24D-10 DEPred=-3.90D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- -0.39865 0.00000 0.00202 0.00306 0.00403 Eigenvalues --- 0.00679 0.00905 0.01022 0.01352 0.01587 Eigenvalues --- 0.01714 0.01791 0.01854 0.01983 0.02023 Eigenvalues --- 0.02057 0.02120 0.02155 0.02166 0.02184 Eigenvalues --- 0.02191 0.02208 0.02222 0.02237 0.02245 Eigenvalues --- 0.02249 0.02260 0.02273 0.02323 0.02429 Eigenvalues --- 0.02466 0.02602 0.02782 0.03632 0.03977 Eigenvalues --- 0.04370 0.04607 0.05043 0.05517 0.05596 Eigenvalues --- 0.05693 0.05870 0.06167 0.07212 0.07579 Eigenvalues --- 0.07772 0.08316 0.08559 0.09470 0.10258 Eigenvalues --- 0.13366 0.13731 0.14068 0.15491 0.15687 Eigenvalues --- 0.15812 0.15944 0.15999 0.16003 0.16007 Eigenvalues --- 0.16018 0.16030 0.16137 0.16204 0.17057 Eigenvalues --- 0.17446 0.19156 0.19279 0.21627 0.21858 Eigenvalues --- 0.22037 0.22615 0.22869 0.23226 0.23656 Eigenvalues --- 0.24164 0.24359 0.24613 0.24937 0.24957 Eigenvalues --- 0.25313 0.25852 0.25963 0.26040 0.26966 Eigenvalues --- 0.27755 0.28802 0.29955 0.30351 0.30777 Eigenvalues --- 0.32380 0.32920 0.33824 0.34303 0.34401 Eigenvalues --- 0.34556 0.34634 0.34838 0.35140 0.35377 Eigenvalues --- 0.35497 0.35533 0.35545 0.35575 0.35588 Eigenvalues --- 0.35773 0.35897 0.36029 0.36485 0.37331 Eigenvalues --- 0.38573 0.39824 0.40457 0.41363 0.41883 Eigenvalues --- 0.42738 0.44147 0.44714 0.45892 0.46320 Eigenvalues --- 0.46851 0.47050 0.47215 0.47322 0.47944 Eigenvalues --- 0.48111 0.48780 0.50249 0.51360 0.52283 Eigenvalues --- 0.53475 0.53683 0.54960 0.55678 0.59296 Eigenvalues --- 0.66054 0.69095 1.25869 Eigenvalue 2 is 9.12D-08 Eigenvector: D15 D14 D16 D18 D17 1 -0.30820 -0.29928 -0.29303 -0.21407 -0.20515 D19 D6 D5 D63 D52 1 -0.19890 -0.18442 -0.16567 0.15896 0.15579 Use linear search instead of GDIIS. RFO step: Lambda=-3.98647078D-01 EMin=-3.98647075D-01 I= 1 Eig= -3.99D-01 Dot1= -7.39D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= -7.39D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -2.29D-08. Quartic linear search produced a step of -0.08505. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06189740 RMS(Int)= 0.00042528 Iteration 2 RMS(Cart)= 0.00139809 RMS(Int)= 0.00002335 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.01515 -0.01514 3.26163 R2 3.24728 0.00000 0.00000 0.00364 0.00364 3.25091 R3 2.56101 0.00000 0.00000 0.00356 0.00356 2.56456 R4 2.53955 0.00000 0.00000 -0.01175 -0.01175 2.52780 R5 2.65229 0.00000 0.00000 -0.00912 -0.00912 2.64317 R6 1.83986 0.00000 0.00000 0.01260 0.01260 1.85246 R7 2.55526 0.00000 0.00000 -0.02657 -0.02657 2.52869 R8 2.54130 0.00000 0.00000 0.01606 0.01604 2.55733 R9 2.73406 0.00000 0.00000 0.00261 0.00261 2.73668 R10 2.49432 0.00000 0.00000 0.00352 0.00354 2.49786 R11 2.56900 0.00000 0.00000 -0.01223 -0.01222 2.55678 R12 2.49578 0.00000 0.00000 0.00668 0.00666 2.50244 R13 2.46149 0.00000 0.00000 -0.00987 -0.00986 2.45163 R14 2.60704 0.00000 0.00000 -0.01120 -0.01121 2.59583 R15 2.19147 0.00000 0.00000 -0.00596 -0.00596 2.18551 R16 2.04226 0.00000 0.00000 -0.00345 -0.00345 2.03881 R17 2.04188 0.00000 0.00000 0.00664 0.00664 2.04852 R18 2.93587 0.00000 0.00000 0.00456 0.00456 2.94043 R19 2.06079 0.00000 0.00000 -0.00214 -0.00214 2.05865 R20 2.06055 0.00000 0.00000 -0.01075 -0.01075 2.04980 R21 2.95553 0.00000 0.00000 0.02325 0.02325 2.97877 R22 2.88414 0.00000 0.00000 0.00875 0.00875 2.89289 R23 2.90165 0.00000 0.00000 0.00940 0.00940 2.91105 R24 2.84665 0.00000 0.00000 -0.00599 -0.00599 2.84066 R25 2.06409 0.00000 0.00000 -0.00687 -0.00687 2.05722 R26 2.06348 0.00000 0.00000 -0.00041 -0.00041 2.06307 R27 2.06441 0.00000 0.00000 -0.00172 -0.00172 2.06270 R28 2.06412 0.00000 0.00000 0.00114 0.00114 2.06526 R29 2.58130 0.00000 0.00000 0.01562 0.01560 2.59690 R30 2.04041 0.00000 0.00000 0.00563 0.00563 2.04603 R31 2.78688 0.00000 0.00000 0.01720 0.01720 2.80407 R32 2.71308 0.00000 0.00000 0.00980 0.00980 2.72288 R33 2.64571 0.00000 0.00000 0.01869 0.01869 2.66440 R34 2.64490 0.00000 0.00000 0.00970 0.00970 2.65460 R35 2.61840 0.00000 0.00000 -0.00471 -0.00471 2.61369 R36 2.04938 0.00000 0.00000 0.00294 0.00294 2.05232 R37 2.64468 0.00000 0.00000 0.00436 0.00436 2.64904 R38 2.04827 0.00000 0.00000 0.00032 0.00032 2.04859 R39 2.64361 0.00000 0.00000 -0.00026 -0.00026 2.64334 R40 2.61948 0.00000 0.00000 0.00155 0.00155 2.62103 R41 2.04844 0.00000 0.00000 0.00076 0.00076 2.04919 R42 2.04765 0.00000 0.00000 -0.00237 -0.00237 2.04528 R43 2.63363 0.00000 0.00000 -0.00695 -0.00695 2.62668 R44 2.63582 0.00000 0.00000 0.01403 0.01403 2.64984 R45 2.61804 0.00000 0.00000 0.00049 0.00049 2.61854 R46 2.04399 0.00000 0.00000 0.00019 0.00019 2.04417 R47 2.61738 0.00000 0.00000 -0.00295 -0.00295 2.61443 R48 2.62746 0.00000 0.00000 0.00418 0.00418 2.63164 R49 2.04688 0.00000 0.00000 -0.00012 -0.00012 2.04677 R50 2.61581 0.00000 0.00000 0.00123 0.00123 2.61704 R51 2.04737 0.00000 0.00000 0.00173 0.00173 2.04910 A1 1.56298 0.00000 0.00000 -0.00335 -0.00333 1.55965 A2 1.86268 0.00000 0.00000 0.01254 0.01254 1.87522 A3 1.91281 0.00000 0.00000 -0.00410 -0.00414 1.90866 A4 2.11098 0.00000 0.00000 0.00098 0.00096 2.11194 A5 2.25742 0.00000 0.00000 0.00390 0.00389 2.26130 A6 1.78776 0.00000 0.00000 0.00464 0.00468 1.79244 A7 1.78552 0.00000 0.00000 -0.00923 -0.00925 1.77628 A8 1.95816 0.00000 0.00000 -0.00587 -0.00586 1.95230 A9 2.00963 0.00000 0.00000 0.00728 0.00730 2.01694 A10 2.12253 0.00000 0.00000 -0.00295 -0.00296 2.11957 A11 2.15100 0.00000 0.00000 -0.00435 -0.00436 2.14664 A12 1.92903 0.00000 0.00000 0.00139 0.00135 1.93038 A13 2.14428 0.00000 0.00000 0.00008 0.00009 2.14437 A14 2.20986 0.00000 0.00000 -0.00148 -0.00147 2.20839 A15 1.95462 0.00000 0.00000 0.01023 0.01018 1.96481 A16 1.90236 0.00000 0.00000 0.00237 0.00228 1.90465 A17 1.85873 0.00000 0.00000 -0.00806 -0.00803 1.85071 A18 1.93050 0.00000 0.00000 0.00549 0.00543 1.93593 A19 1.91786 0.00000 0.00000 -0.01223 -0.01220 1.90566 A20 1.89766 0.00000 0.00000 0.00159 0.00161 1.89927 A21 1.91445 0.00000 0.00000 -0.02135 -0.02137 1.89308 A22 1.92937 0.00000 0.00000 0.01586 0.01590 1.94526 A23 1.86882 0.00000 0.00000 -0.00188 -0.00179 1.86703 A24 1.91553 0.00000 0.00000 0.00878 0.00884 1.92438 A25 1.90776 0.00000 0.00000 0.01329 0.01331 1.92107 A26 1.92731 0.00000 0.00000 -0.01512 -0.01516 1.91216 A27 1.94349 0.00000 0.00000 -0.00872 -0.00869 1.93480 A28 1.92679 0.00000 0.00000 0.02043 0.02043 1.94722 A29 1.88490 0.00000 0.00000 -0.00024 -0.00026 1.88464 A30 1.91504 0.00000 0.00000 -0.00695 -0.00692 1.90812 A31 1.90271 0.00000 0.00000 0.00095 0.00091 1.90363 A32 1.88973 0.00000 0.00000 -0.00551 -0.00556 1.88417 A33 1.92199 0.00000 0.00000 -0.00125 -0.00125 1.92074 A34 1.92620 0.00000 0.00000 0.00538 0.00538 1.93158 A35 1.92853 0.00000 0.00000 0.00308 0.00307 1.93160 A36 1.89908 0.00000 0.00000 -0.00200 -0.00200 1.89708 A37 1.89609 0.00000 0.00000 -0.00248 -0.00248 1.89362 A38 1.89121 0.00000 0.00000 -0.00295 -0.00297 1.88825 A39 1.98459 0.00000 0.00000 0.01383 0.01384 1.99843 A40 2.14496 0.00000 0.00000 0.00203 0.00201 2.14696 A41 2.15356 0.00000 0.00000 -0.01596 -0.01598 2.13757 A42 1.92600 0.00000 0.00000 -0.00705 -0.00707 1.91893 A43 2.11042 0.00000 0.00000 0.00235 0.00236 2.11278 A44 2.24653 0.00000 0.00000 0.00465 0.00466 2.25119 A45 1.99293 0.00000 0.00000 0.00245 0.00243 1.99536 A46 2.08170 0.00000 0.00000 0.01960 0.01960 2.10130 A47 2.20850 0.00000 0.00000 -0.02210 -0.02210 2.18640 A48 2.11361 0.00000 0.00000 -0.00841 -0.00841 2.10520 A49 2.09042 0.00000 0.00000 0.00782 0.00781 2.09823 A50 2.07915 0.00000 0.00000 0.00060 0.00059 2.07974 A51 2.10646 0.00000 0.00000 -0.00227 -0.00227 2.10419 A52 2.09984 0.00000 0.00000 -0.00280 -0.00280 2.09704 A53 2.07672 0.00000 0.00000 0.00515 0.00515 2.08187 A54 2.08832 0.00000 0.00000 0.00063 0.00063 2.08894 A55 2.09986 0.00000 0.00000 -0.00045 -0.00045 2.09941 A56 2.09497 0.00000 0.00000 -0.00017 -0.00017 2.09480 A57 2.09193 0.00000 0.00000 -0.00611 -0.00611 2.08582 A58 2.09360 0.00000 0.00000 0.00373 0.00373 2.09733 A59 2.09766 0.00000 0.00000 0.00238 0.00238 2.10004 A60 2.08858 0.00000 0.00000 0.00407 0.00408 2.09265 A61 2.09480 0.00000 0.00000 -0.00086 -0.00086 2.09394 A62 2.09980 0.00000 0.00000 -0.00322 -0.00322 2.09658 A63 2.10615 0.00000 0.00000 -0.00546 -0.00546 2.10070 A64 2.08481 0.00000 0.00000 0.00070 0.00070 2.08551 A65 2.09220 0.00000 0.00000 0.00475 0.00474 2.09695 A66 2.09877 0.00000 0.00000 -0.01341 -0.01341 2.08537 A67 2.13993 0.00000 0.00000 0.01569 0.01569 2.15562 A68 2.04403 0.00000 0.00000 -0.00224 -0.00225 2.04179 A69 2.09314 0.00000 0.00000 0.00438 0.00438 2.09751 A70 2.08839 0.00000 0.00000 -0.00474 -0.00475 2.08364 A71 2.10164 0.00000 0.00000 0.00039 0.00039 2.10202 A72 2.06964 0.00000 0.00000 0.00164 0.00164 2.07128 A73 2.07589 0.00000 0.00000 -0.00100 -0.00101 2.07488 A74 2.13766 0.00000 0.00000 -0.00063 -0.00063 2.13702 A75 2.06252 0.00000 0.00000 0.00157 0.00157 2.06409 A76 2.10152 0.00000 0.00000 0.00050 0.00050 2.10202 A77 2.11915 0.00000 0.00000 -0.00208 -0.00208 2.11707 A78 2.08142 0.00000 0.00000 -0.00102 -0.00102 2.08040 A79 2.11877 0.00000 0.00000 0.00010 0.00010 2.11887 A80 2.08299 0.00000 0.00000 0.00092 0.00092 2.08391 A81 2.08412 0.00000 0.00000 0.00549 0.00549 2.08961 A82 2.05141 0.00000 0.00000 -0.00348 -0.00349 2.04792 A83 2.14761 0.00000 0.00000 -0.00205 -0.00206 2.14555 A84 3.14093 0.00000 0.00000 -0.00108 -0.00108 3.13985 A85 3.14258 0.00000 0.00000 0.01685 0.01685 3.15943 D1 -0.00001 0.00000 0.00000 -0.00212 -0.00210 -0.00211 D2 3.12811 0.00000 0.00000 -0.01064 -0.01072 3.11738 D3 0.00819 0.00000 0.00000 0.00103 0.00100 0.00919 D4 -3.11231 0.00000 0.00000 0.00303 0.00300 -3.10931 D5 1.24830 0.00000 0.00000 0.00451 0.00442 1.25273 D6 -0.86634 0.00000 0.00000 -0.00269 -0.00265 -0.86899 D7 -2.96654 0.00000 0.00000 0.00768 0.00773 -2.95881 D8 0.00555 0.00000 0.00000 0.00033 0.00035 0.00590 D9 3.08552 0.00000 0.00000 0.01261 0.01259 3.09811 D10 -0.00683 0.00000 0.00000 -0.00479 -0.00480 -0.01164 D11 3.14110 0.00000 0.00000 -0.00205 -0.00206 3.13904 D12 -3.08008 0.00000 0.00000 -0.01824 -0.01824 -3.09832 D13 0.06786 0.00000 0.00000 -0.01550 -0.01550 0.05236 D14 -1.59133 0.00000 0.00000 0.00458 0.00459 -1.58674 D15 2.55001 0.00000 0.00000 -0.01089 -0.01091 2.53909 D16 0.50559 0.00000 0.00000 -0.00963 -0.00964 0.49595 D17 1.47518 0.00000 0.00000 0.01921 0.01922 1.49440 D18 -0.66668 0.00000 0.00000 0.00373 0.00372 -0.66295 D19 -2.71109 0.00000 0.00000 0.00500 0.00500 -2.70609 D20 -0.00269 0.00000 0.00000 0.00420 0.00422 0.00153 D21 3.13201 0.00000 0.00000 0.00201 0.00202 3.13404 D22 -0.00121 0.00000 0.00000 -0.00700 -0.00699 -0.00821 D23 -3.13579 0.00000 0.00000 -0.00477 -0.00476 -3.14055 D24 0.00477 0.00000 0.00000 0.00676 0.00675 0.01151 D25 3.13972 0.00000 0.00000 0.00390 0.00389 -3.13958 D26 -0.00819 0.00000 0.00000 0.00250 0.00247 -0.00572 D27 -3.13623 0.00000 0.00000 0.01091 0.01089 -3.12534 D28 0.01491 0.00000 0.00000 -0.00170 -0.00167 0.01324 D29 -3.13695 0.00000 0.00000 -0.00736 -0.00744 3.13880 D30 0.94367 0.00000 0.00000 -0.00957 -0.00959 0.93409 D31 3.06663 0.00000 0.00000 0.00203 0.00195 3.06857 D32 -1.10041 0.00000 0.00000 -0.00271 -0.00268 -1.10309 D33 3.06947 0.00000 0.00000 0.00445 0.00448 3.07395 D34 -1.09076 0.00000 0.00000 0.01605 0.01601 -1.07474 D35 1.02539 0.00000 0.00000 0.01131 0.01139 1.03678 D36 -1.11840 0.00000 0.00000 0.00204 0.00205 -1.11635 D37 1.00456 0.00000 0.00000 0.01364 0.01359 1.01814 D38 3.12070 0.00000 0.00000 0.00891 0.00896 3.12966 D39 -1.03818 0.00000 0.00000 -0.00642 -0.00636 -1.04454 D40 1.09355 0.00000 0.00000 -0.00703 -0.00701 1.08654 D41 -3.12668 0.00000 0.00000 -0.00223 -0.00217 -3.12885 D42 3.13100 0.00000 0.00000 0.00424 0.00420 3.13520 D43 -1.02045 0.00000 0.00000 0.00362 0.00354 -1.01691 D44 1.04250 0.00000 0.00000 0.00843 0.00839 1.05089 D45 1.02666 0.00000 0.00000 -0.00831 -0.00829 1.01837 D46 -3.12479 0.00000 0.00000 -0.00892 -0.00895 -3.13374 D47 -1.06184 0.00000 0.00000 -0.00412 -0.00410 -1.06594 D48 -0.03073 0.00000 0.00000 0.02102 0.02106 -0.00968 D49 -3.13924 0.00000 0.00000 0.01970 0.01973 -3.11951 D50 2.04195 0.00000 0.00000 0.00175 0.00176 2.04371 D51 -1.06656 0.00000 0.00000 0.00042 0.00044 -1.06612 D52 -2.13225 0.00000 0.00000 0.01165 0.01160 -2.12065 D53 1.04243 0.00000 0.00000 0.01032 0.01028 1.05270 D54 1.00525 0.00000 0.00000 0.00621 0.00621 1.01147 D55 3.10225 0.00000 0.00000 0.00636 0.00636 3.10862 D56 -1.08952 0.00000 0.00000 0.00813 0.00813 -1.08139 D57 -1.13325 0.00000 0.00000 -0.00901 -0.00902 -1.14228 D58 0.96374 0.00000 0.00000 -0.00886 -0.00887 0.95488 D59 3.05516 0.00000 0.00000 -0.00709 -0.00710 3.04806 D60 3.08315 0.00000 0.00000 0.00118 0.00119 3.08434 D61 -1.10304 0.00000 0.00000 0.00134 0.00134 -1.10169 D62 0.98838 0.00000 0.00000 0.00310 0.00311 0.99149 D63 2.36830 0.00000 0.00000 0.00507 0.00505 2.37335 D64 -0.78807 0.00000 0.00000 -0.00403 -0.00401 -0.79208 D65 -1.76649 0.00000 0.00000 0.00307 0.00303 -1.76346 D66 1.36032 0.00000 0.00000 -0.00603 -0.00603 1.35429 D67 0.30831 0.00000 0.00000 -0.00304 -0.00304 0.30527 D68 -2.84806 0.00000 0.00000 -0.01214 -0.01210 -2.86016 D69 -0.01462 0.00000 0.00000 0.00007 0.00008 -0.01454 D70 3.13813 0.00000 0.00000 0.00591 0.00587 -3.13919 D71 3.10378 0.00000 0.00000 -0.00218 -0.00217 3.10161 D72 -0.02666 0.00000 0.00000 0.00366 0.00362 -0.02304 D73 2.83220 0.00000 0.00000 0.01593 0.01594 2.84813 D74 -0.30760 0.00000 0.00000 0.01011 0.01012 -0.29748 D75 -0.32106 0.00000 0.00000 0.00971 0.00970 -0.31136 D76 2.82233 0.00000 0.00000 0.00388 0.00388 2.82621 D77 3.13161 0.00000 0.00000 -0.01015 -0.01012 3.12149 D78 -0.02914 0.00000 0.00000 -0.00508 -0.00507 -0.03421 D79 -0.01177 0.00000 0.00000 -0.00435 -0.00435 -0.01612 D80 3.11067 0.00000 0.00000 0.00071 0.00069 3.11136 D81 -3.13524 0.00000 0.00000 0.00803 0.00805 -3.12718 D82 0.00039 0.00000 0.00000 0.00667 0.00668 0.00707 D83 0.00811 0.00000 0.00000 0.00233 0.00233 0.01044 D84 -3.13945 0.00000 0.00000 0.00097 0.00096 -3.13849 D85 0.00727 0.00000 0.00000 0.00284 0.00284 0.01011 D86 3.13905 0.00000 0.00000 0.00430 0.00430 -3.13984 D87 -3.11541 0.00000 0.00000 -0.00208 -0.00208 -3.11749 D88 0.01636 0.00000 0.00000 -0.00061 -0.00062 0.01574 D89 3.13873 0.00000 0.00000 0.00263 0.00262 3.14135 D90 0.00096 0.00000 0.00000 0.00069 0.00068 0.00164 D91 0.00693 0.00000 0.00000 0.00117 0.00116 0.00809 D92 -3.13084 0.00000 0.00000 -0.00077 -0.00078 -3.13162 D93 3.14086 0.00000 0.00000 -0.00462 -0.00463 3.13623 D94 0.00209 0.00000 0.00000 -0.00278 -0.00278 -0.00070 D95 -0.00456 0.00000 0.00000 -0.00270 -0.00270 -0.00726 D96 3.13985 0.00000 0.00000 -0.00085 -0.00085 3.13900 D97 -0.00005 0.00000 0.00000 0.00114 0.00114 0.00109 D98 -3.13564 0.00000 0.00000 0.00252 0.00253 -3.13311 D99 3.13872 0.00000 0.00000 -0.00071 -0.00071 3.13801 D100 0.00313 0.00000 0.00000 0.00068 0.00068 0.00381 D101 -3.10886 0.00000 0.00000 -0.00586 -0.00585 -3.11471 D102 0.02627 0.00000 0.00000 -0.00133 -0.00133 0.02494 D103 0.00142 0.00000 0.00000 -0.00426 -0.00426 -0.00283 D104 3.13655 0.00000 0.00000 0.00027 0.00026 3.13681 D105 -0.02330 0.00000 0.00000 0.00889 0.00890 -0.01439 D106 3.10759 0.00000 0.00000 0.00373 0.00373 3.11132 D107 -3.13278 0.00000 0.00000 0.00782 0.00782 -3.12496 D108 -0.00190 0.00000 0.00000 0.00266 0.00265 0.00075 D109 3.13969 0.00000 0.00000 0.00524 0.00525 -3.13824 D110 -0.00001 0.00000 0.00000 0.00216 0.00217 0.00216 D111 0.00461 0.00000 0.00000 0.00070 0.00071 0.00531 D112 -3.13509 0.00000 0.00000 -0.00238 -0.00238 -3.13747 D113 -3.14070 0.00000 0.00000 -0.00133 -0.00133 3.14115 D114 0.00001 0.00000 0.00000 -0.00239 -0.00238 -0.00237 D115 -0.00101 0.00000 0.00000 0.00176 0.00176 0.00075 D116 3.13970 0.00000 0.00000 0.00071 0.00071 3.14042 D117 0.00057 0.00000 0.00000 -0.00338 -0.00337 -0.00281 D118 3.14121 0.00000 0.00000 -0.00248 -0.00248 3.13873 D119 -3.14014 0.00000 0.00000 -0.00232 -0.00231 3.14073 D120 0.00050 0.00000 0.00000 -0.00142 -0.00142 -0.00092 D121 3.13198 0.00000 0.00000 -0.00382 -0.00381 3.12818 D122 0.00091 0.00000 0.00000 0.00120 0.00119 0.00210 D123 -0.00868 0.00000 0.00000 -0.00469 -0.00468 -0.01336 D124 -3.13975 0.00000 0.00000 0.00032 0.00032 -3.13943 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.248574 0.000006 NO RMS Displacement 0.062458 0.000004 NO Predicted change in Energy=-3.113505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974801 7.923396 6.684824 2 9 0 -2.032993 10.845075 2.809895 3 9 0 2.346226 9.408241 -0.037685 4 8 0 1.110962 8.470865 4.460845 5 7 0 1.144564 11.227238 5.067415 6 7 0 2.176057 10.977663 5.882472 7 7 0 2.712430 12.642219 4.446278 8 7 0 -0.488516 7.376580 6.487958 9 7 0 3.689189 4.153250 12.050156 10 6 0 3.086188 11.844427 5.473122 11 6 0 1.480786 12.217690 4.208732 12 6 0 -0.071445 10.444279 5.141856 13 6 0 -0.046185 9.210109 4.194571 14 6 0 -1.345221 8.340373 4.396525 15 6 0 -1.338722 7.118774 3.458080 16 6 0 -1.482491 7.874229 5.819029 17 6 0 -2.188530 7.216725 8.041975 18 6 0 -0.861211 7.004080 7.756524 19 6 0 2.935267 4.649787 11.327247 20 6 0 0.130134 6.407468 8.685560 21 6 0 -0.128617 6.347690 10.070265 22 6 0 0.785811 5.769977 10.932266 23 6 0 1.985246 5.250515 10.425725 24 6 0 2.260472 5.316030 9.055837 25 6 0 1.339223 5.889759 8.192196 26 6 0 0.042045 9.668624 2.736665 27 6 0 1.154776 9.325315 1.977710 28 6 0 1.264479 9.759514 0.666406 29 6 0 0.296933 10.540503 0.059795 30 6 0 -0.824142 10.898230 0.804487 31 6 0 -0.932933 10.461116 2.114060 32 1 0 4.055765 11.906180 5.942290 33 1 0 0.804308 12.592502 3.449118 34 1 0 0.987097 8.033948 5.329585 35 1 0 -2.206659 8.963689 4.163020 36 1 0 -2.736987 6.982185 8.945555 37 1 0 -1.045545 6.768296 10.472529 38 1 0 0.581595 5.724942 11.995971 39 1 0 3.191161 4.914577 8.670423 40 1 0 1.544625 5.935472 7.130534 41 1 0 1.932997 8.718698 2.421027 42 1 0 0.416459 10.862789 -0.967315 43 1 0 -1.612024 11.510907 0.380630 44 1 0 -0.923484 11.086361 4.921554 45 1 0 -0.146217 10.103786 6.169017 46 1 0 -0.449174 6.512343 3.639238 47 1 0 -2.223113 6.500853 3.623818 48 1 0 -1.335149 7.435738 2.412172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.943509 0.000000 3 F 8.701161 5.417634 0.000000 4 O 4.683937 4.271646 4.758289 0.000000 5 N 5.522731 3.916544 5.551106 2.822525 0.000000 6 N 6.041826 5.212909 6.127014 3.072375 1.338127 7 N 7.721592 5.331653 5.540635 4.468233 2.201406 8 N 2.553307 5.286210 7.399150 2.804457 4.417291 9 N 9.349308 12.763476 13.248939 9.104213 10.260366 10 C 7.319720 5.856407 6.070547 4.038210 2.077360 11 C 6.665152 4.023365 5.164692 3.773463 1.353283 12 C 4.143076 3.073491 5.809144 2.399214 1.448187 13 C 4.053859 2.921960 4.865684 1.398704 2.499710 14 C 2.840020 3.043674 5.867651 2.460488 3.870803 15 C 3.706217 3.845449 5.571433 2.972313 5.063216 16 C 1.725980 4.264255 7.163334 2.987748 4.325392 17 C 1.720309 6.368969 9.520906 5.028321 6.003477 18 C 2.541839 6.371456 8.764550 4.111257 5.393469 19 C 8.197409 11.645191 12.334972 8.066982 9.254997 20 C 3.992694 7.674302 9.487397 4.802901 6.111484 21 C 4.695191 8.750205 10.847233 6.124543 7.103484 22 C 6.067963 9.983746 11.662405 7.019959 8.019158 23 C 6.763187 10.268701 11.264987 6.834824 8.070902 24 C 6.310954 9.381683 9.972246 5.691073 7.217697 25 C 5.001865 8.055815 9.006925 4.542818 6.187958 26 C 5.266416 2.386458 3.615808 2.355845 3.012842 27 C 6.416830 3.628233 2.342700 2.626397 3.628180 28 C 7.587106 4.079989 1.337652 4.010231 4.640848 29 C 7.838654 3.617233 2.343313 4.931053 5.125069 30 C 6.932051 2.342180 3.602853 4.796423 4.707080 31 C 5.612587 1.357108 4.060965 3.694050 3.691239 32 H 8.114357 6.928984 6.702412 4.761085 3.114717 33 H 6.822903 3.392991 4.967375 4.255058 2.144436 34 H 4.188739 4.834482 5.704690 0.980280 3.207901 35 H 2.834034 2.323944 6.210660 3.367222 4.143945 36 H 2.460353 7.284493 10.602989 6.093891 6.937354 37 H 4.404883 8.735625 11.355087 6.609812 7.341253 38 H 6.759396 10.836781 12.707851 8.037316 8.865500 39 H 7.142457 9.839125 9.835552 5.890243 7.551154 40 H 4.957389 7.454627 8.005376 3.707226 5.693794 41 H 6.549728 4.516833 2.586792 2.213146 3.730653 42 H 8.871071 4.501938 2.589193 5.972315 6.089411 43 H 7.380396 2.553796 4.501548 5.771019 5.444740 44 H 4.161895 2.397568 6.172612 3.345451 2.077967 45 H 3.608469 3.923409 6.724523 2.676711 2.035139 46 H 4.200649 4.687094 5.451628 2.635312 5.177830 47 H 3.458095 4.423899 6.537458 3.962022 5.980296 48 H 4.602371 3.502677 4.842013 3.354402 5.251168 6 7 8 9 10 6 N 0.000000 7 N 2.262984 0.000000 8 N 4.520439 6.491646 0.000000 9 N 9.322152 11.438340 7.666885 0.000000 10 C 1.321811 1.352988 5.811201 10.137810 0.000000 11 C 2.196013 1.324236 5.701699 11.462991 2.077335 12 C 2.425753 3.614517 3.375903 10.071943 3.469986 13 C 3.303274 4.410522 2.969361 10.061563 4.287900 14 C 4.643570 5.913788 2.457017 10.072505 5.751073 15 C 5.755205 6.920753 3.157448 10.387396 6.780268 16 C 4.797948 6.497349 1.297346 8.911728 6.062586 17 C 6.152863 8.147664 2.308803 7.745836 7.472435 18 C 5.341014 7.450991 1.373652 6.875220 6.650176 19 C 8.382362 10.548761 6.525060 1.156523 9.276659 20 C 5.738449 7.969435 2.480194 5.391556 6.972700 21 C 6.654756 8.906283 3.744472 4.828165 7.853841 22 C 7.386014 9.644046 4.894585 3.506150 8.484865 23 C 7.312850 9.535191 5.113283 2.597342 8.319857 24 C 6.490875 8.667488 4.289150 3.515570 7.492504 25 C 5.649945 7.843042 2.907868 4.839593 6.775199 26 C 4.020409 4.346953 4.427997 11.422002 4.635636 27 C 4.361243 4.418367 5.180763 11.602916 4.721671 28 C 5.433435 4.969304 6.530071 12.918947 5.547072 29 C 6.133986 5.430752 7.207539 14.002612 6.227702 30 C 5.898596 5.367633 6.694512 13.868308 6.162964 31 C 4.912593 4.846146 5.370554 12.644335 5.417581 32 H 2.097385 2.141111 6.439373 9.876656 1.078894 33 H 3.226548 2.153539 6.173474 12.390374 3.140571 34 H 3.222541 4.999317 1.987812 8.217493 4.352762 35 H 5.120626 6.148923 3.297919 10.959392 6.166786 36 H 7.034509 9.054039 3.354244 7.677054 8.343174 37 H 7.011855 9.216347 4.069042 5.634277 8.236042 38 H 8.216341 10.458826 5.849039 3.482857 9.288091 39 H 6.750120 8.819810 4.936055 3.500035 7.632599 40 H 5.232595 7.317749 2.573588 5.654923 6.327652 41 H 4.140484 4.483657 4.919850 10.800354 4.518331 42 H 7.073116 6.143683 8.279718 15.006106 7.040618 43 H 6.701058 6.042373 7.460186 14.778897 6.936707 44 H 3.246896 3.983272 4.050345 10.961832 4.117811 45 H 2.497744 4.193249 2.767046 9.203641 3.736649 46 H 5.644734 6.944237 2.977189 9.666173 6.655301 47 H 6.670536 7.921642 3.461072 10.557922 7.756442 48 H 6.075918 6.901299 4.163209 11.353829 6.953717 11 12 13 14 15 11 C 0.000000 12 C 2.534784 0.000000 13 C 3.373038 1.556009 0.000000 14 C 4.801580 2.569911 1.576299 0.000000 15 C 5.874696 3.937015 2.566467 1.540463 0.000000 16 C 5.499065 3.009115 2.546843 1.503214 2.483035 17 C 7.291589 4.828027 4.833811 3.906797 4.663032 18 C 6.727073 4.392629 4.268295 3.648225 4.326407 19 C 10.491040 8.993082 8.975558 8.943037 9.289062 20 C 7.458212 5.375344 5.296684 4.930377 5.476317 21 C 8.450127 6.408941 6.536361 6.135327 6.766086 22 C 9.341408 7.490850 7.610733 7.339220 7.886467 23 C 9.351310 7.689242 7.657178 7.549205 7.942747 24 C 8.469666 6.859740 6.642019 6.622452 6.894851 25 C 7.478685 5.660231 5.378204 5.255366 5.576175 26 C 3.276384 2.529716 1.530853 2.538482 2.988093 27 C 3.667366 3.573167 2.523897 3.615350 3.643879 28 C 4.317116 4.720514 3.803635 4.768467 4.641509 29 C 4.629054 5.096303 4.357069 5.132686 5.092341 30 C 4.317702 4.425539 3.866218 4.440370 4.646572 31 C 3.646813 3.148014 2.584544 3.142798 3.625232 32 H 3.119740 4.451035 5.210501 6.653948 7.628306 33 H 1.084030 2.871788 3.566458 4.857845 5.878296 34 H 4.359327 2.639214 1.933722 2.530653 3.122421 35 H 4.918116 2.776581 2.174710 1.088633 2.157306 36 H 8.224209 5.793042 5.897109 4.947258 5.664467 37 H 8.678329 6.548114 6.809840 6.283237 7.029316 38 H 10.178674 8.347305 8.567516 8.264665 8.861488 39 H 8.727401 7.326186 6.997518 7.112036 7.248921 40 H 6.928727 5.186122 4.676943 4.648609 4.816723 41 H 3.955165 3.794513 2.702611 3.846093 3.786737 42 H 5.455274 6.142896 5.439712 6.183597 6.056602 43 H 4.971859 5.116674 4.721406 5.123561 5.369937 44 H 2.751097 1.089391 2.195103 2.827360 4.249227 45 H 3.310355 1.084706 2.169586 2.772899 4.204944 46 H 6.049797 4.226187 2.783654 2.172113 1.091729 47 H 6.836901 4.741806 3.522051 2.179818 1.091532 48 H 5.833025 4.254344 2.826086 2.180853 1.092887 16 17 18 19 20 16 C 0.000000 17 C 2.423281 0.000000 18 C 2.212924 1.374218 0.000000 19 C 7.762349 6.605716 5.718916 0.000000 20 C 3.601242 2.538760 1.483853 4.235177 0.000000 21 C 4.715538 3.018679 2.514147 3.721594 1.409941 22 C 5.976476 4.392444 3.784313 2.455809 2.425695 23 C 6.334881 5.193136 4.278077 1.440887 2.794308 24 C 5.570554 4.943094 3.779237 2.461408 2.422124 25 C 4.187136 3.772062 2.504682 3.730071 1.404752 26 C 3.878793 6.255684 5.754533 10.361349 6.784707 27 C 4.880221 7.238726 6.545764 10.603987 7.386405 28 C 6.135933 8.531592 7.898149 11.939614 8.765260 29 C 6.591217 8.996678 8.549107 12.985253 9.566275 30 C 5.892676 8.233848 7.968475 12.802525 9.120795 31 C 4.552010 6.873338 6.617677 11.559296 7.794023 32 H 6.851577 8.086463 7.176258 9.105411 7.291910 33 H 5.753958 7.677916 7.249701 11.388267 8.132004 34 H 2.522683 4.255529 3.219768 7.156805 3.826538 35 H 2.110382 4.254234 4.308547 9.817092 5.696336 36 H 3.484919 1.082714 2.220992 6.579286 2.935690 37 H 4.803027 2.723068 2.732445 4.589715 2.169257 38 H 6.858170 5.053028 4.657337 2.672624 3.410055 39 H 6.223585 5.885228 4.650049 2.682221 3.405707 40 H 3.826519 4.050775 2.705889 4.604266 2.154454 41 H 4.891329 7.130074 6.262191 9.842831 6.916391 42 H 7.654539 10.062160 9.624316 14.003644 10.635312 43 H 6.543576 8.801622 8.676348 13.696030 9.902124 44 H 3.381677 5.129468 4.970508 9.866729 6.096712 45 H 2.622793 4.001766 3.555218 8.114738 4.480193 46 H 2.770192 4.785980 4.166968 8.604013 5.080547 47 H 2.693258 4.475911 4.380328 9.454001 5.582806 48 H 3.438118 5.698324 5.382661 10.270177 6.523786 21 22 23 24 25 21 C 0.000000 22 C 1.383104 0.000000 23 C 2.408021 1.401810 0.000000 24 C 2.793051 2.429338 1.398797 0.000000 25 C 2.427221 2.797964 2.411355 1.386990 0.000000 26 C 8.052292 9.106070 9.078400 7.987392 6.762049 27 C 8.717958 9.641610 9.416083 8.209556 7.103301 28 C 10.100189 11.024220 10.774734 9.545633 8.462748 29 C 10.861412 11.883078 11.759544 10.586754 9.426119 30 C 10.346294 11.465724 11.504675 10.428833 9.183853 31 C 8.992686 10.135168 10.234740 9.211841 7.937489 32 H 8.089873 8.558356 8.287708 7.506485 6.974166 33 H 9.149187 10.126436 10.196687 9.300686 8.228589 34 H 5.153866 6.046166 5.891897 4.784717 3.593895 35 H 6.786550 8.060854 8.401262 7.563090 6.185191 36 H 2.910524 4.222153 5.243002 5.269045 4.286774 37 H 1.086040 2.135852 3.389918 3.878897 3.414508 38 H 2.144891 1.084066 2.158933 3.410311 3.881993 39 H 3.877409 3.410771 2.155961 1.084385 2.146941 40 H 3.407592 3.880252 3.394347 2.145446 1.082314 41 H 8.269387 9.080318 8.723887 7.463651 6.454599 42 H 11.937814 12.948868 12.796877 11.603038 10.463229 43 H 11.079184 12.249282 12.370804 11.341602 10.066167 44 H 7.042446 8.204529 8.533095 7.779884 6.543822 45 H 5.415561 6.506851 6.798304 6.086747 4.904876 46 H 6.441116 7.434014 7.319495 6.173564 4.931065 47 H 6.779901 7.937331 8.095651 7.142351 5.825268 48 H 7.828534 8.936735 8.945236 7.846014 6.553700 26 27 28 29 30 26 C 0.000000 27 C 1.389980 0.000000 28 C 2.405947 1.385671 0.000000 29 C 2.826796 2.427133 1.383497 0.000000 30 C 2.448575 2.786868 2.382871 1.392604 0.000000 31 C 1.402235 2.380581 2.723337 2.395596 1.384877 32 H 5.602913 5.549279 6.343060 7.113201 7.157267 33 H 3.104463 3.600330 3.997632 3.994450 3.537863 34 H 3.207572 3.595943 4.979935 5.876208 5.653424 35 H 2.754649 4.025618 4.990836 5.058732 4.115038 36 H 7.313705 8.317868 9.605706 10.041067 9.234249 37 H 8.332967 9.140115 10.509217 11.156022 10.515531 38 H 10.078615 10.660993 12.045877 12.874119 12.409202 39 H 8.229665 8.270059 9.552477 10.685060 10.667694 40 H 5.958209 6.180179 7.515766 8.529853 8.382057 41 H 2.139553 1.081731 2.146838 3.401631 3.868511 42 H 3.909691 3.403250 2.146019 1.083102 2.163246 43 H 3.417726 3.870744 3.379839 2.165349 1.084337 44 H 2.777762 4.010818 4.965278 5.042229 4.122560 45 H 3.464946 4.457091 5.690986 6.140822 5.465245 46 H 3.319344 3.639525 4.724241 5.440143 5.235686 47 H 3.994090 4.700786 5.615020 5.947408 5.407649 48 H 2.643434 3.155786 3.899449 4.223380 3.851574 31 32 33 34 35 31 C 0.000000 32 H 6.452183 0.000000 33 H 3.056663 4.154386 0.000000 34 H 4.462876 4.978585 4.934570 0.000000 35 H 2.839525 7.144369 4.769052 3.524964 0.000000 36 H 7.875715 8.911049 8.615523 5.296248 5.203868 37 H 9.138578 8.540742 9.309760 5.673040 6.780696 38 H 11.062428 9.323337 10.966389 7.066587 8.922946 39 H 9.526707 7.554651 9.586951 5.074404 8.114706 40 H 7.196163 6.585370 7.643097 2.820967 5.661128 41 H 3.368057 5.202450 4.163804 3.134217 4.497923 42 H 3.387783 7.878823 4.758909 6.926681 6.066932 43 H 2.137289 7.950606 4.052669 6.583071 4.598737 44 H 2.876289 5.148488 2.724297 3.624091 2.593771 45 H 4.145996 4.577847 3.807238 2.504651 3.093423 46 H 4.260633 7.395404 6.210933 2.689875 3.061404 47 H 4.430307 8.603324 6.804703 3.945310 2.521225 48 H 3.066523 7.842738 5.678446 3.776503 2.481860 36 37 38 39 40 36 H 0.000000 37 H 2.288750 0.000000 38 H 4.679603 2.461107 0.000000 39 H 6.284396 4.963219 4.304160 0.000000 40 H 4.766771 4.309467 4.964295 2.474786 0.000000 41 H 8.209365 8.803548 10.122668 7.423561 5.484216 42 H 11.102626 12.238152 13.945305 11.660454 9.546013 43 H 9.753604 11.165110 13.160756 11.631974 9.306509 44 H 6.027075 7.033769 9.003191 8.311152 6.123954 45 H 4.915856 5.518559 7.325119 6.657553 4.599815 46 H 5.797571 6.864039 8.456800 6.412310 4.061670 47 H 5.368112 6.954354 8.863485 7.569601 5.178085 48 H 6.697458 8.093127 9.922193 8.124620 5.727725 41 42 43 44 45 41 H 0.000000 42 H 4.286943 0.000000 43 H 4.952457 2.520270 0.000000 44 H 4.474142 6.043526 4.612408 0.000000 45 H 4.504335 7.198606 6.134656 1.767983 0.000000 46 H 3.467964 6.395000 6.079176 4.773986 4.403411 47 H 4.861973 6.860928 5.999361 4.939639 4.875722 48 H 3.510960 5.121889 4.561888 4.448989 4.758773 46 47 48 46 H 0.000000 47 H 1.774043 0.000000 48 H 1.772936 1.769343 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2313468 0.0716004 0.0647433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.0324497142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3114.9902924506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.075922 0.002136 -0.002087 Rot= 0.999998 -0.000007 -0.000675 0.001714 Ang= -0.21 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2954 2793. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2601 486. Error on total polarization charges = 0.00886 SCF Done: E(RwB97XD) = -1794.99182985 A.U. after 12 cycles NFock= 12 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 -0.001405519 -0.000791591 0.003111464 2 9 0.002047760 -0.001773372 0.000579736 3 9 0.004465749 -0.001434917 -0.002448804 4 8 0.000798680 -0.007961047 0.006145104 5 7 -0.004250596 0.007219723 -0.012051900 6 7 0.008447410 -0.001349509 0.005858960 7 7 -0.007474924 -0.002745783 -0.003175885 8 7 0.005973459 -0.002575684 0.003827477 9 7 0.005234657 -0.002741661 0.004900041 10 6 0.003829988 -0.002627286 0.005871404 11 6 -0.003935187 -0.000872140 -0.000349104 12 6 -0.002105294 -0.000010536 -0.004161680 13 6 -0.004645193 0.002566833 0.000425133 14 6 0.003724813 -0.000498359 -0.002921875 15 6 0.000610513 0.001874339 -0.000128990 16 6 0.001795006 0.004345489 -0.008010425 17 6 0.004749733 -0.000699074 -0.001403017 18 6 -0.004820693 -0.003141743 0.011068827 19 6 -0.007421629 0.003698470 -0.007682220 20 6 -0.000624389 0.000626787 0.001300955 21 6 0.000246193 0.000841688 -0.008520547 22 6 0.001752230 -0.000780570 0.000096610 23 6 0.000907834 -0.000271991 0.002445372 24 6 0.000840596 -0.000423587 0.000020430 25 6 -0.005845551 0.002414034 0.003797938 26 6 -0.003587860 0.004087322 0.001001480 27 6 0.001784517 -0.000818709 -0.001299306 28 6 -0.003584431 0.001008956 0.001738447 29 6 -0.002065228 0.001109197 0.000358088 30 6 0.001068241 -0.001113010 0.000578162 31 6 0.001949708 -0.001045395 0.002808514 32 1 0.001207296 -0.000119178 0.000959925 33 1 0.001253272 -0.001075080 0.001935496 34 1 -0.000954257 0.003317192 -0.006707952 35 1 -0.001418027 0.002208328 -0.001792890 36 1 0.001211200 0.000479389 -0.002008821 37 1 0.001295345 -0.000473089 -0.000212639 38 1 0.000176949 0.000001029 -0.000042364 39 1 -0.000113056 0.000037889 0.000231004 40 1 0.000240362 0.000008061 -0.000923678 41 1 0.000154247 0.000129556 -0.000407824 42 1 0.000104703 -0.000008041 -0.000081022 43 1 0.000468425 -0.000383060 0.000375120 44 1 -0.000665389 0.000783261 -0.000579593 45 1 -0.001047665 -0.001180056 0.003975776 46 1 0.000288654 -0.000015085 0.000264915 47 1 -0.000635281 0.000027865 0.000677366 48 1 -0.000027367 0.000144147 0.000556792 ------------------------------------------------------------------- Cartesian Forces: Max 0.012051900 RMS 0.003257509 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 0.011497178 RMS 0.002220921 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04798243 RMS(Int)= 0.00029428 Iteration 2 RMS(Cart)= 0.00074004 RMS(Int)= 0.00002714 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26163 0.00254 0.00000 0.01104 0.01109 3.27272 R2 3.25091 0.00018 0.00000 0.00080 0.00079 3.25170 R3 2.56456 -0.00186 0.00000 -0.00811 -0.00811 2.55646 R4 2.52780 0.00528 0.00000 0.02295 0.02295 2.55075 R5 2.64317 0.00222 0.00000 0.00965 0.00965 2.65282 R6 1.85246 -0.00730 0.00000 -0.03176 -0.03176 1.82070 R7 2.52869 0.01150 0.00000 0.05000 0.05000 2.57869 R8 2.55733 -0.00727 0.00000 -0.03163 -0.03172 2.52562 R9 2.73668 -0.00157 0.00000 -0.00684 -0.00684 2.72984 R10 2.49786 -0.00221 0.00000 -0.00959 -0.00950 2.48836 R11 2.55678 0.00572 0.00000 0.02487 0.02493 2.58170 R12 2.50244 -0.00265 0.00000 -0.01150 -0.01156 2.49088 R13 2.45163 0.00737 0.00000 0.03204 0.03207 2.48370 R14 2.59583 0.00356 0.00000 0.01546 0.01544 2.61126 R15 2.18551 0.00765 0.00000 0.03328 0.03328 2.21879 R16 2.03881 0.00150 0.00000 0.00650 0.00650 2.04532 R17 2.04852 -0.00251 0.00000 -0.01092 -0.01092 2.03760 R18 2.94043 -0.00254 0.00000 -0.01105 -0.01105 2.92938 R19 2.05865 0.00110 0.00000 0.00478 0.00478 2.06343 R20 2.04980 0.00421 0.00000 0.01830 0.01830 2.06809 R21 2.97877 -0.00810 0.00000 -0.03522 -0.03522 2.94356 R22 2.89289 -0.00296 0.00000 -0.01287 -0.01287 2.88002 R23 2.91105 -0.00245 0.00000 -0.01064 -0.01064 2.90042 R24 2.84066 0.00134 0.00000 0.00582 0.00582 2.84648 R25 2.05722 0.00277 0.00000 0.01205 0.01205 2.06927 R26 2.06307 0.00029 0.00000 0.00125 0.00125 2.06432 R27 2.06270 0.00060 0.00000 0.00262 0.00262 2.06532 R28 2.06526 -0.00049 0.00000 -0.00214 -0.00214 2.06312 R29 2.59690 -0.00624 0.00000 -0.02712 -0.02717 2.56973 R30 2.04603 -0.00239 0.00000 -0.01041 -0.01041 2.03562 R31 2.80407 -0.00626 0.00000 -0.02724 -0.02724 2.77683 R32 2.72288 -0.00358 0.00000 -0.01557 -0.01557 2.70732 R33 2.66440 -0.00764 0.00000 -0.03322 -0.03322 2.63118 R34 2.65460 -0.00552 0.00000 -0.02401 -0.02401 2.63059 R35 2.61369 0.00139 0.00000 0.00603 0.00602 2.61971 R36 2.05232 -0.00136 0.00000 -0.00589 -0.00589 2.04642 R37 2.64904 -0.00177 0.00000 -0.00769 -0.00770 2.64134 R38 2.04859 -0.00008 0.00000 -0.00034 -0.00034 2.04825 R39 2.64334 -0.00163 0.00000 -0.00707 -0.00707 2.63627 R40 2.62103 -0.00029 0.00000 -0.00126 -0.00126 2.61977 R41 2.04919 -0.00019 0.00000 -0.00084 -0.00084 2.04835 R42 2.04528 0.00095 0.00000 0.00414 0.00414 2.04942 R43 2.62668 0.00287 0.00000 0.01246 0.01246 2.63914 R44 2.64984 -0.00730 0.00000 -0.03175 -0.03176 2.61809 R45 2.61854 0.00060 0.00000 0.00260 0.00260 2.62114 R46 2.04417 -0.00013 0.00000 -0.00056 -0.00056 2.04361 R47 2.61443 0.00095 0.00000 0.00415 0.00415 2.61858 R48 2.63164 -0.00101 0.00000 -0.00441 -0.00440 2.62723 R49 2.04677 0.00009 0.00000 0.00037 0.00037 2.04714 R50 2.61704 -0.00131 0.00000 -0.00571 -0.00571 2.61132 R51 2.04910 -0.00070 0.00000 -0.00306 -0.00306 2.04604 A1 1.55965 0.00185 0.00000 0.00804 0.00810 1.56775 A2 1.87522 -0.00317 0.00000 -0.01377 -0.01377 1.86145 A3 1.90866 0.00264 0.00000 0.01147 0.01139 1.92005 A4 2.11194 0.00018 0.00000 0.00077 0.00082 2.11276 A5 2.26130 -0.00282 0.00000 -0.01227 -0.01222 2.24908 A6 1.79244 -0.00171 0.00000 -0.00743 -0.00731 1.78513 A7 1.77628 0.00528 0.00000 0.02296 0.02294 1.79922 A8 1.95230 0.00071 0.00000 0.00308 0.00308 1.95538 A9 2.01694 -0.00421 0.00000 -0.01831 -0.01819 1.99874 A10 2.11957 0.00172 0.00000 0.00748 0.00742 2.12700 A11 2.14664 0.00249 0.00000 0.01084 0.01078 2.15742 A12 1.93038 -0.00199 0.00000 -0.00866 -0.00880 1.92159 A13 2.14437 0.00058 0.00000 0.00253 0.00260 2.14697 A14 2.20839 0.00141 0.00000 0.00614 0.00621 2.21460 A15 1.96481 -0.00334 0.00000 -0.01451 -0.01450 1.95031 A16 1.90465 0.00071 0.00000 0.00311 0.00309 1.90773 A17 1.85071 0.00154 0.00000 0.00668 0.00670 1.85741 A18 1.93593 0.00054 0.00000 0.00236 0.00235 1.93827 A19 1.90566 0.00116 0.00000 0.00503 0.00505 1.91071 A20 1.89927 -0.00052 0.00000 -0.00225 -0.00227 1.89700 A21 1.89308 0.00396 0.00000 0.01723 0.01720 1.91029 A22 1.94526 -0.00314 0.00000 -0.01366 -0.01363 1.93163 A23 1.86703 0.00060 0.00000 0.00261 0.00268 1.86971 A24 1.92438 -0.00193 0.00000 -0.00841 -0.00836 1.91601 A25 1.92107 -0.00269 0.00000 -0.01168 -0.01166 1.90941 A26 1.91216 0.00323 0.00000 0.01403 0.01400 1.92616 A27 1.93480 0.00206 0.00000 0.00897 0.00900 1.94380 A28 1.94722 -0.00456 0.00000 -0.01983 -0.01983 1.92738 A29 1.88464 0.00035 0.00000 0.00152 0.00152 1.88616 A30 1.90812 0.00167 0.00000 0.00725 0.00728 1.91540 A31 1.90363 -0.00109 0.00000 -0.00475 -0.00478 1.89885 A32 1.88417 0.00158 0.00000 0.00688 0.00686 1.89103 A33 1.92074 -0.00016 0.00000 -0.00068 -0.00068 1.92006 A34 1.93158 -0.00092 0.00000 -0.00399 -0.00399 1.92759 A35 1.93160 -0.00018 0.00000 -0.00078 -0.00078 1.93083 A36 1.89708 0.00045 0.00000 0.00195 0.00194 1.89903 A37 1.89362 0.00030 0.00000 0.00129 0.00129 1.89490 A38 1.88825 0.00055 0.00000 0.00240 0.00240 1.89065 A39 1.99843 -0.00472 0.00000 -0.02054 -0.02048 1.97795 A40 2.14696 0.00109 0.00000 0.00476 0.00472 2.15169 A41 2.13757 0.00364 0.00000 0.01581 0.01578 2.15336 A42 1.91893 0.00170 0.00000 0.00739 0.00734 1.92627 A43 2.11278 -0.00084 0.00000 -0.00366 -0.00363 2.10915 A44 2.25119 -0.00086 0.00000 -0.00373 -0.00370 2.24749 A45 1.99536 0.00047 0.00000 0.00203 0.00196 1.99732 A46 2.10130 -0.00442 0.00000 -0.01922 -0.01918 2.08212 A47 2.18640 0.00395 0.00000 0.01719 0.01722 2.20362 A48 2.10520 0.00235 0.00000 0.01022 0.01022 2.11542 A49 2.09823 -0.00290 0.00000 -0.01259 -0.01260 2.08564 A50 2.07974 0.00055 0.00000 0.00238 0.00238 2.08212 A51 2.10419 0.00044 0.00000 0.00190 0.00190 2.10609 A52 2.09704 0.00008 0.00000 0.00037 0.00037 2.09741 A53 2.08187 -0.00052 0.00000 -0.00227 -0.00227 2.07960 A54 2.08894 -0.00034 0.00000 -0.00146 -0.00147 2.08747 A55 2.09941 0.00032 0.00000 0.00139 0.00139 2.10080 A56 2.09480 0.00002 0.00000 0.00007 0.00008 2.09488 A57 2.08582 0.00130 0.00000 0.00564 0.00564 2.09146 A58 2.09733 -0.00032 0.00000 -0.00139 -0.00139 2.09594 A59 2.10004 -0.00098 0.00000 -0.00424 -0.00425 2.09579 A60 2.09265 -0.00112 0.00000 -0.00488 -0.00488 2.08777 A61 2.09394 0.00038 0.00000 0.00167 0.00167 2.09561 A62 2.09658 0.00074 0.00000 0.00322 0.00321 2.09979 A63 2.10070 0.00145 0.00000 0.00631 0.00632 2.10702 A64 2.08551 -0.00066 0.00000 -0.00285 -0.00286 2.08266 A65 2.09695 -0.00080 0.00000 -0.00346 -0.00346 2.09348 A66 2.08537 0.00544 0.00000 0.02364 0.02364 2.10901 A67 2.15562 -0.00647 0.00000 -0.02816 -0.02815 2.12747 A68 2.04179 0.00104 0.00000 0.00451 0.00451 2.04629 A69 2.09751 -0.00119 0.00000 -0.00519 -0.00519 2.09233 A70 2.08364 0.00104 0.00000 0.00452 0.00452 2.08816 A71 2.10202 0.00015 0.00000 0.00067 0.00067 2.10269 A72 2.07128 0.00006 0.00000 0.00026 0.00026 2.07154 A73 2.07488 0.00096 0.00000 0.00416 0.00415 2.07904 A74 2.13702 -0.00102 0.00000 -0.00442 -0.00441 2.13261 A75 2.06409 -0.00030 0.00000 -0.00132 -0.00132 2.06277 A76 2.10202 0.00005 0.00000 0.00022 0.00022 2.10224 A77 2.11707 0.00025 0.00000 0.00110 0.00110 2.11817 A78 2.08040 0.00057 0.00000 0.00249 0.00249 2.08289 A79 2.11887 -0.00018 0.00000 -0.00077 -0.00077 2.11810 A80 2.08391 -0.00040 0.00000 -0.00172 -0.00172 2.08219 A81 2.08961 -0.00305 0.00000 -0.01326 -0.01326 2.07634 A82 2.04792 0.00215 0.00000 0.00935 0.00936 2.05728 A83 2.14555 0.00090 0.00000 0.00392 0.00392 2.14947 A84 3.13985 -0.00008 0.00000 -0.00037 -0.00037 3.13948 A85 3.15943 -0.00107 0.00000 -0.00466 -0.00466 3.15477 D1 -0.00211 -0.00003 0.00000 -0.00011 -0.00010 -0.00221 D2 3.11738 0.00031 0.00000 0.00136 0.00135 3.11873 D3 0.00919 0.00007 0.00000 0.00031 0.00030 0.00949 D4 -3.10931 0.00003 0.00000 0.00014 0.00014 -3.10917 D5 1.25273 0.00014 0.00000 0.00060 0.00053 1.25326 D6 -0.86899 0.00190 0.00000 0.00826 0.00828 -0.86071 D7 -2.95881 -0.00060 0.00000 -0.00261 -0.00256 -2.96137 D8 0.00590 0.00000 0.00000 0.00002 0.00003 0.00593 D9 3.09811 -0.00018 0.00000 -0.00076 -0.00076 3.09735 D10 -0.01164 0.00036 0.00000 0.00158 0.00158 -0.01006 D11 3.13904 -0.00002 0.00000 -0.00008 -0.00008 3.13896 D12 -3.09832 0.00043 0.00000 0.00187 0.00187 -3.09645 D13 0.05236 0.00005 0.00000 0.00021 0.00021 0.05257 D14 -1.58674 -0.00071 0.00000 -0.00308 -0.00307 -1.58981 D15 2.53909 0.00038 0.00000 0.00166 0.00167 2.54076 D16 0.49595 -0.00019 0.00000 -0.00084 -0.00085 0.49510 D17 1.49440 -0.00073 0.00000 -0.00318 -0.00317 1.49123 D18 -0.66295 0.00036 0.00000 0.00157 0.00157 -0.66139 D19 -2.70609 -0.00022 0.00000 -0.00094 -0.00096 -2.70705 D20 0.00153 -0.00036 0.00000 -0.00157 -0.00155 -0.00002 D21 3.13404 0.00000 0.00000 -0.00002 -0.00001 3.13403 D22 -0.00821 0.00056 0.00000 0.00243 0.00244 -0.00577 D23 -3.14055 0.00020 0.00000 0.00087 0.00088 -3.13967 D24 0.01151 -0.00051 0.00000 -0.00222 -0.00223 0.00928 D25 -3.13958 -0.00012 0.00000 -0.00051 -0.00052 -3.14010 D26 -0.00572 0.00001 0.00000 0.00006 0.00005 -0.00567 D27 -3.12534 -0.00029 0.00000 -0.00125 -0.00125 -3.12659 D28 0.01324 0.00005 0.00000 0.00021 0.00021 0.01345 D29 3.13880 0.00010 0.00000 0.00043 0.00043 3.13923 D30 0.93409 0.00197 0.00000 0.00857 0.00857 0.94266 D31 3.06857 -0.00056 0.00000 -0.00245 -0.00251 3.06606 D32 -1.10309 0.00046 0.00000 0.00201 0.00204 -1.10105 D33 3.07395 0.00090 0.00000 0.00392 0.00393 3.07788 D34 -1.07474 -0.00163 0.00000 -0.00711 -0.00716 -1.08190 D35 1.03678 -0.00061 0.00000 -0.00265 -0.00261 1.03417 D36 -1.11635 0.00134 0.00000 0.00582 0.00584 -1.11051 D37 1.01814 -0.00120 0.00000 -0.00520 -0.00524 1.01290 D38 3.12966 -0.00017 0.00000 -0.00074 -0.00069 3.12897 D39 -1.04454 0.00030 0.00000 0.00130 0.00136 -1.04318 D40 1.08654 0.00071 0.00000 0.00308 0.00310 1.08964 D41 -3.12885 0.00020 0.00000 0.00088 0.00093 -3.12792 D42 3.13520 -0.00132 0.00000 -0.00575 -0.00578 3.12943 D43 -1.01691 -0.00091 0.00000 -0.00396 -0.00403 -1.02094 D44 1.05089 -0.00142 0.00000 -0.00616 -0.00620 1.04469 D45 1.01837 0.00117 0.00000 0.00507 0.00509 1.02346 D46 -3.13374 0.00158 0.00000 0.00686 0.00683 -3.12691 D47 -1.06594 0.00107 0.00000 0.00465 0.00466 -1.06128 D48 -0.00968 -0.00166 0.00000 -0.00724 -0.00721 -0.01688 D49 -3.11951 -0.00168 0.00000 -0.00730 -0.00727 -3.12678 D50 2.04371 0.00196 0.00000 0.00853 0.00853 2.05224 D51 -1.06612 0.00195 0.00000 0.00846 0.00847 -1.05765 D52 -2.12065 -0.00008 0.00000 -0.00033 -0.00038 -2.12102 D53 1.05270 -0.00009 0.00000 -0.00040 -0.00044 1.05227 D54 1.01147 -0.00134 0.00000 -0.00582 -0.00580 1.00566 D55 3.10862 -0.00147 0.00000 -0.00638 -0.00637 3.10225 D56 -1.08139 -0.00149 0.00000 -0.00649 -0.00647 -1.08786 D57 -1.14228 0.00189 0.00000 0.00823 0.00821 -1.13406 D58 0.95488 0.00176 0.00000 0.00766 0.00764 0.96252 D59 3.04806 0.00174 0.00000 0.00756 0.00754 3.05560 D60 3.08434 -0.00034 0.00000 -0.00150 -0.00150 3.08284 D61 -1.10169 -0.00048 0.00000 -0.00207 -0.00206 -1.10376 D62 0.99149 -0.00050 0.00000 -0.00217 -0.00217 0.98932 D63 2.37335 -0.00063 0.00000 -0.00272 -0.00273 2.37062 D64 -0.79208 -0.00037 0.00000 -0.00160 -0.00159 -0.79367 D65 -1.76346 0.00008 0.00000 0.00035 0.00032 -1.76314 D66 1.35429 0.00034 0.00000 0.00148 0.00146 1.35575 D67 0.30527 0.00062 0.00000 0.00268 0.00270 0.30797 D68 -2.86016 0.00087 0.00000 0.00380 0.00384 -2.85632 D69 -0.01454 -0.00007 0.00000 -0.00031 -0.00031 -0.01485 D70 -3.13919 -0.00004 0.00000 -0.00015 -0.00015 -3.13934 D71 3.10161 -0.00003 0.00000 -0.00011 -0.00011 3.10150 D72 -0.02304 0.00001 0.00000 0.00005 0.00005 -0.02299 D73 2.84813 -0.00017 0.00000 -0.00075 -0.00074 2.84739 D74 -0.29748 -0.00001 0.00000 -0.00003 -0.00003 -0.29751 D75 -0.31136 -0.00016 0.00000 -0.00070 -0.00070 -0.31205 D76 2.82621 0.00000 0.00000 0.00002 0.00002 2.82623 D77 3.12149 0.00018 0.00000 0.00080 0.00081 3.12230 D78 -0.03421 0.00002 0.00000 0.00010 0.00011 -0.03411 D79 -0.01612 0.00003 0.00000 0.00013 0.00013 -0.01599 D80 3.11136 -0.00013 0.00000 -0.00057 -0.00057 3.11079 D81 -3.12718 -0.00014 0.00000 -0.00062 -0.00061 -3.12779 D82 0.00707 -0.00012 0.00000 -0.00051 -0.00051 0.00656 D83 0.01044 0.00002 0.00000 0.00011 0.00011 0.01055 D84 -3.13849 0.00005 0.00000 0.00021 0.00021 -3.13828 D85 0.01011 -0.00006 0.00000 -0.00026 -0.00025 0.00986 D86 -3.13984 -0.00009 0.00000 -0.00040 -0.00041 -3.14024 D87 -3.11749 0.00010 0.00000 0.00042 0.00042 -3.11707 D88 0.01574 0.00006 0.00000 0.00027 0.00027 0.01601 D89 3.14135 0.00000 0.00000 -0.00001 -0.00001 3.14134 D90 0.00164 0.00004 0.00000 0.00018 0.00017 0.00182 D91 0.00809 0.00003 0.00000 0.00014 0.00014 0.00823 D92 -3.13162 0.00007 0.00000 0.00032 0.00032 -3.13130 D93 3.13623 0.00006 0.00000 0.00027 0.00027 3.13650 D94 -0.00070 0.00001 0.00000 0.00005 0.00005 -0.00065 D95 -0.00726 0.00002 0.00000 0.00009 0.00009 -0.00717 D96 3.13900 -0.00003 0.00000 -0.00013 -0.00013 3.13887 D97 0.00109 -0.00004 0.00000 -0.00016 -0.00016 0.00094 D98 -3.13311 -0.00006 0.00000 -0.00026 -0.00026 -3.13337 D99 3.13801 0.00001 0.00000 0.00006 0.00006 3.13807 D100 0.00381 -0.00001 0.00000 -0.00005 -0.00005 0.00376 D101 -3.11471 0.00009 0.00000 0.00040 0.00039 -3.11432 D102 0.02494 0.00003 0.00000 0.00014 0.00014 0.02507 D103 -0.00283 -0.00004 0.00000 -0.00017 -0.00016 -0.00300 D104 3.13681 -0.00010 0.00000 -0.00042 -0.00042 3.13639 D105 -0.01439 -0.00012 0.00000 -0.00053 -0.00052 -0.01491 D106 3.11132 0.00016 0.00000 0.00071 0.00071 3.11203 D107 -3.12496 -0.00021 0.00000 -0.00093 -0.00093 -3.12589 D108 0.00075 0.00007 0.00000 0.00031 0.00030 0.00105 D109 -3.13824 -0.00011 0.00000 -0.00046 -0.00046 -3.13871 D110 0.00216 0.00001 0.00000 0.00007 0.00006 0.00222 D111 0.00531 -0.00005 0.00000 -0.00021 -0.00021 0.00511 D112 -3.13747 0.00007 0.00000 0.00032 0.00032 -3.13715 D113 3.14115 0.00009 0.00000 0.00041 0.00041 3.14156 D114 -0.00237 0.00009 0.00000 0.00040 0.00040 -0.00196 D115 0.00075 -0.00003 0.00000 -0.00011 -0.00012 0.00064 D116 3.14042 -0.00003 0.00000 -0.00012 -0.00012 3.14029 D117 -0.00281 0.00005 0.00000 0.00023 0.00023 -0.00258 D118 3.13873 0.00004 0.00000 0.00015 0.00016 3.13888 D119 3.14073 0.00005 0.00000 0.00024 0.00024 3.14097 D120 -0.00092 0.00004 0.00000 0.00016 0.00016 -0.00076 D121 3.12818 0.00016 0.00000 0.00069 0.00069 3.12887 D122 0.00210 -0.00008 0.00000 -0.00033 -0.00033 0.00177 D123 -0.01336 0.00017 0.00000 0.00076 0.00076 -0.01260 D124 -3.13943 -0.00006 0.00000 -0.00026 -0.00026 -3.13969 Item Value Threshold Converged? Maximum Force 0.011497 0.000002 NO RMS Force 0.002221 0.000001 NO Maximum Displacement 0.164807 0.000006 NO RMS Displacement 0.047984 0.000004 NO Predicted change in Energy=-1.744162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973784 7.935137 6.679354 2 9 0 -1.986704 10.806008 2.868713 3 9 0 2.384938 9.455992 -0.045027 4 8 0 1.085882 8.415252 4.472594 5 7 0 1.118239 11.176319 5.070421 6 7 0 2.153951 10.918713 5.920732 7 7 0 2.687285 12.555007 4.460729 8 7 0 -0.487633 7.373509 6.497517 9 7 0 3.752396 4.211014 11.992778 10 6 0 3.070082 11.772092 5.512847 11 6 0 1.460429 12.142074 4.212253 12 6 0 -0.104015 10.408711 5.130830 13 6 0 -0.057086 9.179044 4.188117 14 6 0 -1.347734 8.326069 4.369711 15 6 0 -1.347201 7.105691 3.438908 16 6 0 -1.482756 7.874753 5.800445 17 6 0 -2.190214 7.242690 8.045895 18 6 0 -0.876146 7.020422 7.775726 19 6 0 2.967697 4.706233 11.273337 20 6 0 0.113535 6.439213 8.693315 21 6 0 -0.117079 6.389113 10.065532 22 6 0 0.814268 5.817721 10.918706 23 6 0 2.001676 5.297559 10.396056 24 6 0 2.246522 5.356328 9.023912 25 6 0 1.302368 5.925191 8.183162 26 6 0 0.067107 9.652163 2.744707 27 6 0 1.186613 9.323174 1.977314 28 6 0 1.294358 9.791409 0.676141 29 6 0 0.321088 10.588811 0.095588 30 6 0 -0.794060 10.922446 0.855844 31 6 0 -0.896550 10.450866 2.150690 32 1 0 4.039967 11.839932 5.988423 33 1 0 0.797013 12.508647 3.445353 34 1 0 0.927090 7.985919 5.320379 35 1 0 -2.208796 8.956505 4.124415 36 1 0 -2.740199 7.024104 8.945955 37 1 0 -1.024155 6.810452 10.480746 38 1 0 0.629152 5.780219 11.986011 39 1 0 3.168533 4.955167 8.619077 40 1 0 1.483858 5.966760 7.114759 41 1 0 1.965053 8.705710 2.404244 42 1 0 0.434680 10.939952 -0.922909 43 1 0 -1.584136 11.544427 0.454351 44 1 0 -0.949303 11.056287 4.889119 45 1 0 -0.206179 10.070665 6.166674 46 1 0 -0.462490 6.492944 3.626373 47 1 0 -2.239322 6.497105 3.606874 48 1 0 -1.337600 7.419491 2.393266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872084 0.000000 3 F 8.731906 5.424359 0.000000 4 O 4.645556 4.210573 4.814518 0.000000 5 N 5.462470 3.824306 5.543632 2.825232 0.000000 6 N 5.980877 5.145147 6.146803 3.083049 1.364584 7 N 7.636308 5.238290 5.476965 4.438717 2.175870 8 N 2.555276 5.215120 7.442665 2.767940 4.367699 9 N 9.345751 12.636446 13.201836 9.018819 10.167266 10 C 7.253363 5.787559 6.060009 4.035784 2.088152 11 C 6.591445 3.933560 5.118026 3.754633 1.336499 12 C 4.092928 2.969770 5.821689 2.413092 1.444568 13 C 4.032454 2.848028 4.894863 1.403809 2.479709 14 C 2.851546 2.968395 5.890626 2.437422 3.833528 15 C 3.719441 3.798213 5.620549 2.950144 5.030928 16 C 1.731846 4.176274 7.185326 2.941637 4.265964 17 C 1.720726 6.288232 9.554775 4.987603 5.939087 18 C 2.537483 6.296250 8.816509 4.087271 5.344879 19 C 8.175065 11.506130 12.288416 7.971710 9.151977 20 C 3.978110 7.576666 9.519392 4.760743 6.047723 21 C 4.692244 8.648622 10.857681 6.069046 7.028122 22 C 6.066704 9.875770 11.657935 6.955092 7.937847 23 C 6.747287 10.144509 11.245250 6.756189 7.981395 24 C 6.276846 9.246928 9.953494 5.605229 7.125686 25 C 4.958507 7.929926 9.018958 4.473878 6.107160 26 C 5.260859 2.358998 3.632277 2.356574 2.972688 27 C 6.429986 3.614322 2.354461 2.657233 3.606402 28 C 7.596140 4.074574 1.349796 4.043553 4.610715 29 C 7.825864 3.614319 2.358501 4.946458 5.072433 30 C 6.898440 2.342562 3.614980 4.785507 4.635083 31 C 5.581450 1.352818 4.071746 3.669469 3.620840 32 H 8.057140 6.864572 6.695133 4.769989 3.133625 33 H 6.752382 3.313695 4.901322 4.230195 2.125824 34 H 4.131126 4.738540 5.751001 0.963474 3.205881 35 H 2.855891 2.246501 6.223835 3.356947 4.109947 36 H 2.453981 7.197459 10.631033 6.048566 6.866455 37 H 4.417754 8.650666 11.375970 6.567004 7.274770 38 H 6.766493 10.734354 12.701966 7.975176 8.785357 39 H 7.097239 9.688936 9.794801 5.788173 7.449792 40 H 4.892306 7.313824 8.015561 3.624160 5.608254 41 H 6.577421 4.499263 2.595795 2.266138 3.732225 42 H 8.856689 4.500826 2.603137 5.992464 6.036814 43 H 7.328626 2.556652 4.512703 5.750393 5.361571 44 H 4.128563 2.284924 6.166352 3.360139 2.078944 45 H 3.533123 3.819364 6.758471 2.698096 2.044095 46 H 4.207993 4.636787 5.510597 2.609370 5.149561 47 H 3.470952 4.378965 6.593570 3.935193 5.942241 48 H 4.616659 3.480787 4.893863 3.344908 5.226095 6 7 8 9 10 6 N 0.000000 7 N 2.256882 0.000000 8 N 4.458600 6.409098 0.000000 9 N 9.187926 11.291078 7.627393 0.000000 10 C 1.316785 1.366179 5.742337 9.981230 0.000000 11 C 2.212801 1.318116 5.635298 11.344223 2.102241 12 C 2.445907 3.584268 3.350738 10.018467 3.475577 13 C 3.304102 4.359245 2.962879 10.005309 4.272937 14 C 4.624852 5.845817 2.484894 10.052669 5.718297 15 C 5.740788 6.856839 3.188365 10.370812 6.751956 16 C 4.744027 6.410059 1.314315 8.898022 6.000025 17 C 6.074638 8.053827 2.305075 7.751359 7.389352 18 C 5.274387 7.370135 1.381822 6.862923 6.578123 19 C 8.240598 10.396803 6.470095 1.174134 9.117021 20 C 5.649462 7.870318 2.460861 5.393760 6.877218 21 C 6.546313 8.791845 3.719823 4.840582 7.737015 22 C 7.265990 9.518650 4.864395 3.516779 8.352636 23 C 7.186729 9.400464 5.069993 2.606746 8.179657 24 C 6.370119 8.534512 4.234064 3.520450 7.359881 25 C 5.547886 7.728452 2.853617 4.842956 6.666456 26 C 4.005771 4.270429 4.425334 11.345231 4.601582 27 C 4.362572 4.343284 5.199665 11.533731 4.695173 28 C 5.432813 4.888847 6.550584 12.854923 5.519966 29 C 6.115597 5.340343 7.209500 13.928148 6.189008 30 C 5.860364 5.270694 6.672130 13.774791 6.110742 31 C 4.872130 4.754741 5.341558 12.546520 5.365064 32 H 2.100068 2.162159 6.380225 9.712640 1.082336 33 H 3.239857 2.146221 6.110291 12.273690 3.159729 34 H 3.235258 4.971303 1.939623 8.170261 4.354833 35 H 5.109851 6.085551 3.331651 10.952929 6.141810 36 H 6.947852 8.953532 3.345294 7.703921 8.251605 37 H 6.911722 9.111274 4.058449 5.644356 8.127771 38 H 8.094241 10.332644 5.823173 3.495297 9.152187 39 H 6.623769 8.676464 4.870005 3.503787 7.491917 40 H 5.137759 7.203966 2.499342 5.658973 6.227689 41 H 4.159177 4.423555 4.954323 10.739501 4.504132 42 H 7.056328 6.055261 8.284497 14.936560 7.004053 43 H 6.651777 5.942842 7.424199 14.676268 6.877643 44 H 3.273123 3.956571 4.045112 10.928207 4.129996 45 H 2.519898 4.177839 2.731908 9.162386 3.749164 46 H 5.630033 6.882285 3.003247 9.642054 6.626255 47 H 6.648714 7.854852 3.491750 10.557002 7.723211 48 H 6.072767 6.844533 4.191591 11.329299 6.935747 11 12 13 14 15 11 C 0.000000 12 C 2.509147 0.000000 13 C 3.329112 1.550159 0.000000 14 C 4.740513 2.542348 1.557663 0.000000 15 C 5.817731 3.913828 2.554310 1.534835 0.000000 16 C 5.421690 2.961461 2.516607 1.506292 2.487305 17 C 7.213042 4.782627 4.814784 3.924004 4.685484 18 C 6.662525 4.367169 4.266315 3.678049 4.363158 19 C 10.364482 8.926593 8.908181 8.909894 9.260347 20 C 7.376764 5.338121 5.275659 4.938530 5.494245 21 C 8.357390 6.364639 6.506252 6.140740 6.777819 22 C 9.240751 7.444457 7.573544 7.338623 7.891653 23 C 9.240116 7.634161 7.605453 7.530421 7.930083 24 C 8.355618 6.797624 6.580629 6.587839 6.867852 25 C 7.378532 5.603267 5.328795 5.227778 5.560732 26 C 3.208534 2.509030 1.524040 2.530007 2.994445 27 C 3.607787 3.576140 2.540711 3.625009 3.670653 28 C 4.249388 4.709646 3.812528 4.771827 4.671595 29 C 4.545069 5.056364 4.345027 5.115965 5.108141 30 C 4.223232 4.360687 3.832313 4.403974 4.641745 31 C 3.558873 3.084011 2.544276 3.105219 3.612864 32 H 3.146440 4.467264 5.206464 6.632856 7.611481 33 H 1.078254 2.839439 3.516737 4.790441 5.812884 34 H 4.334285 2.639892 1.916811 2.488834 3.080119 35 H 4.859915 2.748068 2.164125 1.095011 2.153550 36 H 8.139215 5.741098 5.871957 4.957427 5.681080 37 H 8.596125 6.512736 6.792837 6.304486 7.055424 38 H 10.079461 8.303853 8.534054 8.270275 8.872193 39 H 8.601706 7.253867 6.919476 7.058099 7.200747 40 H 6.823460 5.117446 4.610695 4.595600 4.777441 41 H 3.915628 3.823027 2.737754 3.870626 3.821206 42 H 5.372816 6.100834 5.428188 6.166134 6.074710 43 H 4.873232 5.034885 4.676316 5.073831 5.354073 44 H 2.728349 1.091920 2.193512 2.807600 4.227131 45 H 3.299709 1.094388 2.175294 2.752424 4.187327 46 H 5.996127 4.210122 2.773993 2.167154 1.092390 47 H 6.776453 4.709845 3.506108 2.173007 1.092918 48 H 5.782774 4.236913 2.820857 2.174471 1.091755 16 17 18 19 20 16 C 0.000000 17 C 2.437631 0.000000 18 C 2.235977 1.359841 0.000000 19 C 7.732955 6.591968 5.688927 0.000000 20 C 3.602446 2.524279 1.469436 4.219713 0.000000 21 C 4.718386 3.017518 2.493581 3.715740 1.392363 22 C 5.975307 4.394371 3.765941 2.449168 2.414466 23 C 6.316869 5.184470 4.256318 1.432650 2.787073 24 C 5.535406 4.919299 3.752097 2.450027 2.414864 25 C 4.151512 3.735341 2.472137 3.715960 1.392049 26 C 3.859895 6.245290 5.755600 10.276827 6.761000 27 C 4.882600 7.249761 6.571090 10.531118 7.387380 28 C 6.135505 8.541164 7.924239 11.872642 8.769642 29 C 6.570035 8.983905 8.552853 12.905477 9.548986 30 C 5.849086 8.196748 7.944639 12.701034 9.074637 31 C 4.505630 6.835159 6.588580 11.452332 7.740773 32 H 6.801356 8.011428 7.112686 8.942580 7.204240 33 H 5.675982 7.603868 7.188338 11.263519 8.052718 34 H 2.459711 4.206947 3.195711 7.096346 3.798797 35 H 2.122828 4.279663 4.342401 9.796325 5.710064 36 H 3.492707 1.077206 2.200942 6.585538 2.923991 37 H 4.821647 2.734049 2.717192 4.581574 2.151062 38 H 6.863560 5.060846 4.640100 2.670233 3.397349 39 H 6.172776 5.854696 4.619085 2.673462 3.397193 40 H 3.764128 3.999227 2.667715 4.591783 2.143090 41 H 4.910403 7.157856 6.305984 9.780691 6.936681 42 H 7.633839 10.049839 9.630536 13.929244 10.622219 43 H 6.485176 8.746646 8.635416 13.584202 9.840011 44 H 3.352200 5.103784 4.962465 9.819588 6.076092 45 H 2.566282 3.932596 3.513102 8.057830 4.435489 46 H 2.770726 4.804094 4.203150 8.569398 5.099861 47 H 2.698529 4.501468 4.417175 9.439011 5.604567 48 H 3.440523 5.719302 5.416924 10.234892 6.538910 21 22 23 24 25 21 C 0.000000 22 C 1.386291 0.000000 23 C 2.406212 1.397737 0.000000 24 C 2.781767 2.419603 1.395057 0.000000 25 C 2.402784 2.780826 2.404132 1.386323 0.000000 26 C 8.017225 9.059550 9.013782 7.914067 6.707680 27 C 8.702160 9.611208 9.367236 8.155600 7.076173 28 C 10.086052 10.996855 10.731809 9.500623 8.444114 29 C 10.827245 11.838345 11.701340 10.526212 9.387285 30 C 10.287262 11.397637 11.422395 10.341379 9.113569 31 C 8.930293 10.063351 10.146050 9.114516 7.855424 32 H 7.975919 8.424954 8.147668 7.380227 6.877172 33 H 9.061514 10.030942 10.087778 9.185698 8.126752 34 H 5.114348 6.004588 5.843330 4.729884 3.547246 35 H 6.801740 8.071758 8.393417 7.537653 6.163649 36 H 2.921887 4.240442 5.250631 5.258797 4.258147 37 H 1.082920 2.134742 3.384031 3.864476 3.387520 38 H 2.148453 1.083888 2.155165 3.401411 3.864699 39 H 3.865706 3.402184 2.153240 1.083940 2.147915 40 H 3.383555 3.865304 3.388638 2.144562 1.084505 41 H 8.270262 9.064262 8.688262 7.424122 6.447196 42 H 11.906318 12.907563 12.744059 11.549843 10.431742 43 H 11.004741 12.167590 12.276763 11.242948 9.982096 44 H 7.019285 8.179772 8.496915 7.733003 6.499914 45 H 5.363101 6.458378 6.748691 6.033616 4.850453 46 H 6.449252 7.433986 7.302716 6.145247 4.919491 47 H 6.799254 7.952916 8.094317 7.125200 5.814901 48 H 7.836773 8.937524 8.927374 7.814604 6.536456 26 27 28 29 30 26 C 0.000000 27 C 1.396574 0.000000 28 C 2.409253 1.387049 0.000000 29 C 2.821285 2.427316 1.385694 0.000000 30 C 2.433728 2.781803 2.381812 1.390273 0.000000 31 C 1.385431 2.375146 2.721996 2.392722 1.381853 32 H 5.575988 5.528535 6.321009 7.079609 7.110060 33 H 3.030374 3.529046 3.911428 3.890141 3.428280 34 H 3.185910 3.609943 4.996362 5.868623 5.614055 35 H 2.750867 4.034016 4.985955 5.029531 4.068163 36 H 7.296789 8.322712 9.608614 10.020360 9.188820 37 H 8.313391 9.138360 10.506755 11.132709 10.469010 38 H 10.035414 10.631900 12.018540 12.829638 12.342959 39 H 8.135652 8.192710 9.486411 10.606401 10.563065 40 H 5.889545 6.143876 7.491305 8.484348 8.301913 41 H 2.147996 1.081434 2.148235 3.402732 3.863181 42 H 3.904474 3.404507 2.148292 1.083300 2.161960 43 H 3.398971 3.863992 3.377572 2.161433 1.082718 44 H 2.757382 4.005549 4.937927 4.981001 4.038480 45 H 3.458278 4.477650 5.698733 6.115928 5.410735 46 H 3.322420 3.667306 4.761329 5.464116 5.235098 47 H 4.002166 4.730661 5.650533 5.968826 5.407456 48 H 2.661116 3.188836 3.937222 4.251490 3.863909 31 32 33 34 35 31 C 0.000000 32 H 6.405224 0.000000 33 H 2.962899 4.175061 0.000000 34 H 4.410052 4.998971 4.897725 0.000000 35 H 2.801909 7.129917 4.702523 3.493730 0.000000 36 H 7.830540 8.826655 8.535145 5.245845 5.221477 37 H 9.091685 8.433385 9.234871 5.640786 6.812626 38 H 10.994373 9.182856 10.873948 7.027412 8.941333 39 H 9.411038 7.421572 9.457620 5.009085 8.070215 40 H 7.100390 6.503575 7.532104 2.758042 5.613951 41 H 3.361344 5.193742 4.112244 3.177942 4.521383 42 H 3.385025 7.846946 4.655513 6.924408 6.033034 43 H 2.132186 7.895810 3.942802 6.530503 4.533973 44 H 2.805050 5.168693 2.691362 3.624085 2.565186 45 H 4.092590 4.603459 3.788897 2.519262 3.069634 46 H 4.246316 7.378461 6.148804 2.651332 3.060517 47 H 4.422187 8.581786 6.736769 3.896002 2.513450 48 H 3.072883 7.834774 5.618093 3.744015 2.473514 36 37 38 39 40 36 H 0.000000 37 H 2.312150 0.000000 38 H 4.705498 2.461834 0.000000 39 H 6.269009 4.948387 4.297140 0.000000 40 H 4.723761 4.281567 4.949183 2.474757 0.000000 41 H 8.231718 8.818008 10.107096 7.357927 5.470133 42 H 11.081886 12.215741 13.903268 11.590561 9.509865 43 H 9.689022 11.101924 13.080670 11.518202 9.213252 44 H 5.993640 7.021326 8.983000 8.251837 6.064407 45 H 4.840165 5.468939 7.278075 6.600854 4.538406 46 H 5.811028 6.884672 8.460685 6.362089 4.029141 47 H 5.388358 6.987485 8.885494 7.532905 5.142820 48 H 6.712775 8.116435 9.928548 8.070864 5.688897 41 42 43 44 45 41 H 0.000000 42 H 4.289968 0.000000 43 H 4.945417 2.517509 0.000000 44 H 4.493694 5.975668 4.506492 0.000000 45 H 4.553376 7.171370 6.058167 1.776466 0.000000 46 H 3.504697 6.424699 6.069374 4.759791 4.395328 47 H 4.899084 6.885354 5.986913 4.908608 4.843199 48 H 3.544291 5.150887 4.564567 4.427905 4.748415 46 47 48 46 H 0.000000 47 H 1.776944 0.000000 48 H 1.773375 1.771085 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335731 0.0726271 0.0654927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.4407702355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.3982894405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.029574 -0.001786 0.003425 Rot= 1.000000 0.000006 0.000165 -0.000570 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3043 2942. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3239 382. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99191992 A.U. after 12 cycles NFock= 12 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 -0.000442584 -0.000096972 0.000232338 2 9 -0.002950758 0.001541176 -0.000739368 3 9 -0.004232251 0.001469331 0.002782763 4 8 0.001302130 0.003825776 -0.008944036 5 7 0.001278123 -0.006925697 0.009506014 6 7 -0.008272852 -0.000277017 -0.004079085 7 7 0.008688236 0.002804097 0.000411876 8 7 -0.008867248 0.004033955 -0.005416022 9 7 -0.022146138 0.014469014 -0.020469233 10 6 -0.004853134 0.004236743 -0.006771097 11 6 0.005586632 0.001629734 0.002326061 12 6 -0.000327400 -0.001317188 0.004786394 13 6 0.002390790 0.000160495 -0.000547477 14 6 -0.003362033 -0.000482272 0.000058768 15 6 0.000169424 -0.001394072 0.000424814 16 6 0.008290296 -0.005589238 0.008290706 17 6 -0.005233224 0.002189309 -0.002203757 18 6 0.002846418 0.001405458 -0.005198074 19 6 0.023292435 -0.015532268 0.021535150 20 6 -0.001319630 0.001130768 -0.002881656 21 6 -0.000096493 -0.000993299 0.006476723 22 6 -0.002195009 0.001093003 0.000916567 23 6 -0.000280662 0.000311116 0.001601403 24 6 0.001077226 -0.000058225 -0.003621160 25 6 0.006056577 -0.002606188 -0.003045248 26 6 0.006273036 -0.003688392 0.000988564 27 6 -0.000762093 0.000075811 -0.000126908 28 6 0.002208257 -0.001565755 0.000185738 29 6 0.000601042 -0.000043920 -0.000439469 30 6 -0.000167791 0.001002009 -0.002517296 31 6 -0.002626009 0.002548895 -0.001794125 32 1 -0.001158687 0.000314001 -0.000877911 33 1 -0.000742585 0.000899297 -0.001119909 34 1 -0.000880175 -0.004587817 0.008657179 35 1 0.001491616 -0.001059554 0.001010796 36 1 -0.001107652 -0.000226919 0.001441301 37 1 -0.000685968 0.000294929 0.001026644 38 1 -0.000073967 0.000104110 -0.000012005 39 1 0.000030796 -0.000013923 -0.000043422 40 1 0.000239773 -0.000224504 0.000746007 41 1 0.000145883 -0.000126658 0.000178251 42 1 0.000003378 -0.000020627 0.000091781 43 1 -0.000293800 0.000334499 -0.000365703 44 1 0.001297613 -0.000584001 0.000135983 45 1 -0.000123332 0.001035231 -0.002300060 46 1 -0.000279846 -0.000019622 -0.000108279 47 1 0.000278590 0.000205779 0.000032051 48 1 -0.000066950 0.000319594 -0.000222573 ------------------------------------------------------------------- Cartesian Forces: Max 0.023292435 RMS 0.005060283 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 0.033445942 RMS 0.002928854 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.02457796 RMS(Int)= 0.00012236 Iteration 2 RMS(Cart)= 0.00029293 RMS(Int)= 0.00000002 Iteration 3 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 3.27272 0.00048 0.00405 0.00000 0.00405 3.27677 R2 3.25170 -0.00219 -0.00442 0.00000 -0.00442 3.24728 R3 2.55646 0.00239 0.00455 0.00000 0.00455 2.56101 R4 2.55075 -0.00527 -0.01120 0.00000 -0.01120 2.53955 R5 2.65282 0.00070 -0.00053 0.00000 -0.00053 2.65229 R6 1.82070 0.00981 0.01916 0.00000 0.01916 1.83986 R7 2.57869 -0.01064 -0.02343 0.00000 -0.02343 2.55526 R8 2.52562 0.00796 0.01568 0.00000 0.01568 2.54130 R9 2.72984 0.00189 0.00423 0.00000 0.00423 2.73406 R10 2.48836 0.00412 0.00596 0.00000 0.00596 2.49432 R11 2.58170 -0.00591 -0.01270 0.00000 -0.01270 2.56900 R12 2.49088 0.00189 0.00490 0.00000 0.00490 2.49578 R13 2.48370 -0.01131 -0.02221 0.00000 -0.02221 2.46149 R14 2.61126 -0.00234 -0.00423 0.00000 -0.00423 2.60704 R15 2.21879 -0.03345 -0.02732 0.00000 -0.02732 2.19147 R16 2.04532 -0.00140 -0.00306 0.00000 -0.00306 2.04226 R17 2.03760 0.00156 0.00427 0.00000 0.00427 2.04188 R18 2.92938 0.00263 0.00650 0.00000 0.00650 2.93587 R19 2.06343 -0.00138 -0.00264 0.00000 -0.00264 2.06079 R20 2.06809 -0.00249 -0.00754 0.00000 -0.00754 2.06055 R21 2.94356 0.00354 0.01197 0.00000 0.01197 2.95553 R22 2.88002 0.00199 0.00412 0.00000 0.00412 2.88414 R23 2.90042 0.00063 0.00123 0.00000 0.00123 2.90165 R24 2.84648 -0.00044 0.00017 0.00000 0.00017 2.84665 R25 2.06927 -0.00201 -0.00518 0.00000 -0.00518 2.06409 R26 2.06432 -0.00023 -0.00084 0.00000 -0.00084 2.06348 R27 2.06532 -0.00034 -0.00090 0.00000 -0.00090 2.06441 R28 2.06312 0.00030 0.00100 0.00000 0.00100 2.06412 R29 2.56973 0.00556 0.01157 0.00000 0.01157 2.58130 R30 2.03562 0.00182 0.00478 0.00000 0.00478 2.04041 R31 2.77683 0.00482 0.01005 0.00000 0.01005 2.78688 R32 2.70732 0.00187 0.00576 0.00000 0.00576 2.71308 R33 2.63118 0.00728 0.01452 0.00000 0.01452 2.64571 R34 2.63059 0.00718 0.01431 0.00000 0.01431 2.64490 R35 2.61971 -0.00054 -0.00131 0.00000 -0.00131 2.61840 R36 2.04642 0.00108 0.00296 0.00000 0.00296 2.04938 R37 2.64134 0.00244 0.00334 0.00000 0.00334 2.64468 R38 2.04825 0.00000 0.00002 0.00000 0.00002 2.04827 R39 2.63627 0.00401 0.00733 0.00000 0.00733 2.64361 R40 2.61977 0.00013 -0.00030 0.00000 -0.00030 2.61948 R41 2.04835 0.00005 0.00009 0.00000 0.00009 2.04844 R42 2.04942 -0.00070 -0.00176 0.00000 -0.00176 2.04765 R43 2.63914 -0.00247 -0.00551 0.00000 -0.00551 2.63363 R44 2.61809 0.00952 0.01773 0.00000 0.01773 2.63582 R45 2.62114 -0.00195 -0.00310 0.00000 -0.00310 2.61804 R46 2.04361 0.00025 0.00037 0.00000 0.00037 2.04399 R47 2.61858 -0.00019 -0.00121 0.00000 -0.00121 2.61738 R48 2.62723 -0.00057 0.00023 0.00000 0.00023 2.62746 R49 2.04714 -0.00009 -0.00026 0.00000 -0.00026 2.04688 R50 2.61132 0.00246 0.00448 0.00000 0.00448 2.61581 R51 2.04604 0.00054 0.00133 0.00000 0.00133 2.04737 A1 1.56775 -0.00175 -0.00477 0.00000 -0.00477 1.56298 A2 1.86145 0.00137 0.00123 0.00000 0.00123 1.86268 A3 1.92005 -0.00353 -0.00724 0.00000 -0.00724 1.91281 A4 2.11276 0.00028 -0.00178 0.00000 -0.00178 2.11098 A5 2.24908 0.00326 0.00834 0.00000 0.00834 2.25741 A6 1.78513 0.00070 0.00263 0.00000 0.00263 1.78776 A7 1.79922 -0.00673 -0.01369 0.00000 -0.01369 1.78552 A8 1.95538 0.00079 0.00278 0.00000 0.00278 1.95815 A9 1.99874 0.00546 0.01089 0.00000 0.01089 2.00963 A10 2.12700 -0.00224 -0.00446 0.00000 -0.00446 2.12253 A11 2.15742 -0.00323 -0.00642 0.00000 -0.00642 2.15100 A12 1.92159 0.00411 0.00744 0.00000 0.00744 1.92903 A13 2.14697 -0.00165 -0.00269 0.00000 -0.00269 2.14428 A14 2.21460 -0.00246 -0.00474 0.00000 -0.00474 2.20986 A15 1.95031 0.00165 0.00432 0.00000 0.00432 1.95463 A16 1.90773 -0.00088 -0.00537 0.00000 -0.00537 1.90236 A17 1.85741 -0.00031 0.00133 0.00000 0.00133 1.85874 A18 1.93827 -0.00050 -0.00778 0.00000 -0.00778 1.93050 A19 1.91071 -0.00011 0.00715 0.00000 0.00715 1.91785 A20 1.89700 0.00013 0.00066 0.00000 0.00066 1.89766 A21 1.91029 0.00009 0.00417 0.00000 0.00417 1.91445 A22 1.93163 -0.00016 -0.00227 0.00000 -0.00227 1.92937 A23 1.86971 -0.00068 -0.00089 0.00000 -0.00089 1.86882 A24 1.91601 0.00016 -0.00048 0.00000 -0.00048 1.91553 A25 1.90941 0.00032 -0.00165 0.00000 -0.00165 1.90775 A26 1.92616 0.00025 0.00116 0.00000 0.00116 1.92731 A27 1.94380 0.00012 -0.00031 0.00000 -0.00031 1.94349 A28 1.92738 0.00057 -0.00059 0.00000 -0.00059 1.92679 A29 1.88616 -0.00021 -0.00127 0.00000 -0.00127 1.88490 A30 1.91540 -0.00053 -0.00036 0.00000 -0.00036 1.91504 A31 1.89885 0.00033 0.00387 0.00000 0.00387 1.90271 A32 1.89103 -0.00028 -0.00130 0.00000 -0.00130 1.88973 A33 1.92006 0.00034 0.00192 0.00000 0.00192 1.92199 A34 1.92759 -0.00011 -0.00139 0.00000 -0.00139 1.92620 A35 1.93083 -0.00037 -0.00229 0.00000 -0.00229 1.92853 A36 1.89903 -0.00010 0.00005 0.00000 0.00005 1.89908 A37 1.89490 0.00007 0.00119 0.00000 0.00119 1.89609 A38 1.89065 0.00016 0.00057 0.00000 0.00057 1.89121 A39 1.97795 0.00350 0.00664 0.00000 0.00664 1.98459 A40 2.15169 -0.00182 -0.00673 0.00000 -0.00673 2.14496 A41 2.15336 -0.00168 0.00020 0.00000 0.00020 2.15356 A42 1.92627 -0.00128 -0.00027 0.00000 -0.00027 1.92600 A43 2.10915 0.00040 0.00127 0.00000 0.00127 2.11042 A44 2.24749 0.00088 -0.00096 0.00000 -0.00096 2.24653 A45 1.99732 -0.00125 -0.00439 0.00000 -0.00439 1.99293 A46 2.08212 -0.00010 -0.00042 0.00000 -0.00042 2.08170 A47 2.20362 0.00135 0.00487 0.00000 0.00487 2.20850 A48 2.11542 -0.00018 -0.00181 0.00000 -0.00181 2.11361 A49 2.08564 0.00138 0.00478 0.00000 0.00478 2.09042 A50 2.08212 -0.00120 -0.00298 0.00000 -0.00298 2.07915 A51 2.10609 0.00004 0.00038 0.00000 0.00038 2.10646 A52 2.09741 0.00066 0.00243 0.00000 0.00243 2.09984 A53 2.07960 -0.00069 -0.00287 0.00000 -0.00287 2.07672 A54 2.08747 0.00039 0.00085 0.00000 0.00085 2.08832 A55 2.10080 -0.00032 -0.00095 0.00000 -0.00095 2.09986 A56 2.09488 -0.00008 0.00009 0.00000 0.00009 2.09497 A57 2.09146 -0.00037 0.00047 0.00000 0.00047 2.09193 A58 2.09594 -0.00058 -0.00234 0.00000 -0.00234 2.09360 A59 2.09579 0.00095 0.00187 0.00000 0.00187 2.09766 A60 2.08777 0.00019 0.00080 0.00000 0.00080 2.08858 A61 2.09561 -0.00007 -0.00080 0.00000 -0.00080 2.09480 A62 2.09979 -0.00012 0.00001 0.00000 0.00001 2.09980 A63 2.10702 -0.00038 -0.00087 0.00000 -0.00087 2.10615 A64 2.08266 0.00061 0.00215 0.00000 0.00215 2.08481 A65 2.09348 -0.00023 -0.00128 0.00000 -0.00128 2.09220 A66 2.10901 -0.00439 -0.01024 0.00000 -0.01024 2.09877 A67 2.12747 0.00554 0.01247 0.00000 0.01247 2.13993 A68 2.04629 -0.00115 -0.00226 0.00000 -0.00226 2.04403 A69 2.09233 0.00040 0.00081 0.00000 0.00081 2.09314 A70 2.08816 -0.00029 0.00023 0.00000 0.00023 2.08839 A71 2.10269 -0.00012 -0.00105 0.00000 -0.00105 2.10164 A72 2.07154 -0.00109 -0.00190 0.00000 -0.00190 2.06964 A73 2.07904 -0.00134 -0.00315 0.00000 -0.00315 2.07589 A74 2.13261 0.00243 0.00505 0.00000 0.00505 2.13766 A75 2.06277 0.00019 -0.00025 0.00000 -0.00025 2.06252 A76 2.10224 -0.00010 -0.00072 0.00000 -0.00072 2.10152 A77 2.11817 -0.00009 0.00098 0.00000 0.00098 2.11915 A78 2.08289 -0.00073 -0.00147 0.00000 -0.00147 2.08142 A79 2.11810 0.00017 0.00067 0.00000 0.00067 2.11877 A80 2.08219 0.00057 0.00080 0.00000 0.00080 2.08299 A81 2.07634 0.00364 0.00777 0.00000 0.00777 2.08412 A82 2.05728 -0.00249 -0.00587 0.00000 -0.00587 2.05141 A83 2.14947 -0.00114 -0.00186 0.00000 -0.00186 2.14761 A84 3.13948 0.00008 0.00145 0.00000 0.00145 3.14093 A85 3.15477 -0.00075 -0.01219 0.00000 -0.01219 3.14258 D1 -0.00221 0.00014 0.00220 0.00000 0.00220 -0.00001 D2 3.11873 0.00022 0.00938 0.00000 0.00938 3.12811 D3 0.00949 -0.00012 -0.00131 0.00000 -0.00131 0.00819 D4 -3.10917 -0.00012 -0.00314 0.00000 -0.00314 -3.11231 D5 1.25326 -0.00004 -0.00496 0.00000 -0.00496 1.24830 D6 -0.86071 -0.00021 -0.00562 0.00000 -0.00562 -0.86634 D7 -2.96137 0.00000 -0.00517 0.00000 -0.00517 -2.96654 D8 0.00593 -0.00019 -0.00037 0.00000 -0.00037 0.00555 D9 3.09735 -0.00005 -0.01183 0.00000 -0.01183 3.08552 D10 -0.01006 0.00038 0.00323 0.00000 0.00323 -0.00683 D11 3.13896 0.00009 0.00215 0.00000 0.00215 3.14110 D12 -3.09645 0.00036 0.01637 0.00000 0.01637 -3.08008 D13 0.05257 0.00007 0.01528 0.00000 0.01528 0.06786 D14 -1.58981 -0.00024 -0.00149 0.00000 -0.00149 -1.59130 D15 2.54076 -0.00011 0.00928 0.00000 0.00928 2.55004 D16 0.49510 0.00036 0.01052 0.00000 0.01052 0.50562 D17 1.49123 -0.00031 -0.01602 0.00000 -0.01602 1.47521 D18 -0.66139 -0.00018 -0.00526 0.00000 -0.00526 -0.66664 D19 -2.70705 0.00029 -0.00401 0.00000 -0.00401 -2.71106 D20 -0.00002 -0.00010 -0.00267 0.00000 -0.00267 -0.00269 D21 3.13403 0.00006 -0.00201 0.00000 -0.00201 3.13202 D22 -0.00577 0.00033 0.00455 0.00000 0.00455 -0.00122 D23 -3.13967 0.00016 0.00387 0.00000 0.00387 -3.13579 D24 0.00928 -0.00043 -0.00452 0.00000 -0.00452 0.00477 D25 -3.14010 -0.00011 -0.00337 0.00000 -0.00337 3.13972 D26 -0.00567 -0.00016 -0.00252 0.00000 -0.00252 -0.00819 D27 -3.12659 -0.00024 -0.00965 0.00000 -0.00965 -3.13624 D28 0.01345 0.00006 0.00146 0.00000 0.00146 0.01491 D29 3.13923 0.00018 0.00700 0.00000 0.00700 -3.13695 D30 0.94266 0.00012 0.00103 0.00000 0.00103 0.94369 D31 3.06606 0.00008 0.00058 0.00000 0.00058 3.06665 D32 -1.10105 0.00070 0.00066 0.00000 0.00066 -1.10039 D33 3.07788 -0.00020 -0.00839 0.00000 -0.00839 3.06949 D34 -1.08190 -0.00024 -0.00884 0.00000 -0.00884 -1.09074 D35 1.03417 0.00038 -0.00876 0.00000 -0.00876 1.02541 D36 -1.11051 -0.00043 -0.00788 0.00000 -0.00788 -1.11839 D37 1.01290 -0.00046 -0.00833 0.00000 -0.00833 1.00457 D38 3.12897 0.00016 -0.00825 0.00000 -0.00825 3.12072 D39 -1.04318 0.00052 0.00500 0.00000 0.00500 -1.03818 D40 1.08964 0.00031 0.00391 0.00000 0.00391 1.09355 D41 -3.12792 0.00017 0.00124 0.00000 0.00124 -3.12668 D42 3.12943 0.00039 0.00158 0.00000 0.00158 3.13101 D43 -1.02094 0.00019 0.00049 0.00000 0.00049 -1.02045 D44 1.04469 0.00005 -0.00218 0.00000 -0.00218 1.04251 D45 1.02346 -0.00027 0.00321 0.00000 0.00321 1.02667 D46 -3.12691 -0.00047 0.00212 0.00000 0.00212 -3.12479 D47 -1.06128 -0.00061 -0.00055 0.00000 -0.00055 -1.06183 D48 -0.01688 -0.00021 -0.01385 0.00000 -0.01385 -0.03074 D49 -3.12678 -0.00028 -0.01247 0.00000 -0.01247 -3.13925 D50 2.05224 -0.00031 -0.01030 0.00000 -0.01030 2.04195 D51 -1.05765 -0.00038 -0.00892 0.00000 -0.00892 -1.06657 D52 -2.12102 0.00026 -0.01123 0.00000 -0.01123 -2.13225 D53 1.05227 0.00019 -0.00985 0.00000 -0.00985 1.04242 D54 1.00566 0.00014 -0.00041 0.00000 -0.00041 1.00525 D55 3.10225 0.00017 0.00001 0.00000 0.00001 3.10225 D56 -1.08786 0.00007 -0.00166 0.00000 -0.00166 -1.08952 D57 -1.13406 -0.00029 0.00081 0.00000 0.00081 -1.13326 D58 0.96252 -0.00026 0.00122 0.00000 0.00122 0.96374 D59 3.05560 -0.00037 -0.00045 0.00000 -0.00045 3.05515 D60 3.08284 0.00016 0.00031 0.00000 0.00031 3.08315 D61 -1.10376 0.00020 0.00072 0.00000 0.00072 -1.10304 D62 0.98932 0.00009 -0.00095 0.00000 -0.00095 0.98837 D63 2.37062 -0.00018 -0.00233 0.00000 -0.00233 2.36830 D64 -0.79367 -0.00004 0.00560 0.00000 0.00560 -0.78807 D65 -1.76314 -0.00001 -0.00336 0.00000 -0.00336 -1.76650 D66 1.35575 0.00013 0.00457 0.00000 0.00457 1.36032 D67 0.30797 -0.00008 0.00033 0.00000 0.00033 0.30830 D68 -2.85632 0.00006 0.00826 0.00000 0.00826 -2.84806 D69 -0.01485 0.00006 0.00023 0.00000 0.00023 -0.01462 D70 -3.13934 -0.00005 -0.00572 0.00000 -0.00572 3.13812 D71 3.10150 0.00004 0.00228 0.00000 0.00228 3.10378 D72 -0.02299 -0.00006 -0.00367 0.00000 -0.00367 -0.02666 D73 2.84739 -0.00018 -0.01521 0.00000 -0.01521 2.83218 D74 -0.29751 -0.00010 -0.01010 0.00000 -0.01010 -0.30761 D75 -0.31205 -0.00008 -0.00901 0.00000 -0.00901 -0.32107 D76 2.82623 0.00000 -0.00391 0.00000 -0.00391 2.82232 D77 3.12230 0.00017 0.00931 0.00000 0.00931 3.13161 D78 -0.03411 0.00004 0.00497 0.00000 0.00497 -0.02914 D79 -0.01599 0.00009 0.00422 0.00000 0.00422 -0.01177 D80 3.11079 -0.00005 -0.00012 0.00000 -0.00012 3.11067 D81 -3.12779 -0.00012 -0.00744 0.00000 -0.00744 -3.13524 D82 0.00656 -0.00009 -0.00617 0.00000 -0.00617 0.00039 D83 0.01055 -0.00004 -0.00243 0.00000 -0.00243 0.00812 D84 -3.13828 -0.00002 -0.00117 0.00000 -0.00117 -3.13945 D85 0.00986 -0.00007 -0.00258 0.00000 -0.00258 0.00727 D86 -3.14024 -0.00009 -0.00389 0.00000 -0.00389 3.13905 D87 -3.11707 0.00005 0.00166 0.00000 0.00166 -3.11541 D88 0.01601 0.00003 0.00035 0.00000 0.00035 0.01636 D89 3.14134 -0.00001 -0.00261 0.00000 -0.00261 3.13873 D90 0.00182 0.00001 -0.00085 0.00000 -0.00085 0.00096 D91 0.00823 0.00001 -0.00130 0.00000 -0.00130 0.00693 D92 -3.13130 0.00003 0.00046 0.00000 0.00046 -3.13084 D93 3.13650 0.00005 0.00437 0.00000 0.00437 3.14086 D94 -0.00065 0.00001 0.00274 0.00000 0.00274 0.00209 D95 -0.00717 0.00003 0.00261 0.00000 0.00261 -0.00456 D96 3.13887 -0.00001 0.00098 0.00000 0.00098 3.13985 D97 0.00094 -0.00003 -0.00098 0.00000 -0.00098 -0.00005 D98 -3.13337 -0.00006 -0.00227 0.00000 -0.00227 -3.13564 D99 3.13807 0.00001 0.00065 0.00000 0.00065 3.13872 D100 0.00376 -0.00002 -0.00064 0.00000 -0.00064 0.00313 D101 -3.11432 -0.00002 0.00545 0.00000 0.00545 -3.10886 D102 0.02507 -0.00013 0.00119 0.00000 0.00119 0.02626 D103 -0.00300 0.00017 0.00442 0.00000 0.00442 0.00142 D104 3.13639 0.00006 0.00016 0.00000 0.00016 3.13655 D105 -0.01491 -0.00027 -0.00838 0.00000 -0.00838 -0.02329 D106 3.11203 -0.00009 -0.00445 0.00000 -0.00445 3.10759 D107 -3.12589 -0.00027 -0.00689 0.00000 -0.00689 -3.13278 D108 0.00105 -0.00009 -0.00295 0.00000 -0.00295 -0.00190 D109 -3.13871 -0.00016 -0.00479 0.00000 -0.00479 3.13969 D110 0.00222 -0.00010 -0.00223 0.00000 -0.00223 -0.00001 D111 0.00511 -0.00005 -0.00050 0.00000 -0.00050 0.00461 D112 -3.13715 0.00002 0.00206 0.00000 0.00206 -3.13509 D113 3.14156 0.00001 0.00092 0.00000 0.00092 -3.14070 D114 -0.00196 0.00007 0.00198 0.00000 0.00198 0.00001 D115 0.00064 -0.00005 -0.00165 0.00000 -0.00165 -0.00101 D116 3.14029 0.00001 -0.00059 0.00000 -0.00059 3.13970 D117 -0.00258 0.00013 0.00314 0.00000 0.00314 0.00057 D118 3.13888 0.00010 0.00232 0.00000 0.00232 3.14121 D119 3.14097 0.00007 0.00208 0.00000 0.00208 -3.14014 D120 -0.00076 0.00004 0.00126 0.00000 0.00126 0.00050 D121 3.12887 0.00017 0.00311 0.00000 0.00311 3.13198 D122 0.00177 -0.00006 -0.00086 0.00000 -0.00086 0.00091 D123 -0.01260 0.00020 0.00392 0.00000 0.00392 -0.00868 D124 -3.13969 -0.00003 -0.00006 0.00000 -0.00006 -3.13975 Item Value Threshold Converged? Maximum Force 0.033446 0.000002 NO RMS Force 0.002929 0.000001 NO Maximum Displacement 0.139135 0.000006 NO RMS Displacement 0.024676 0.000004 NO Predicted change in Energy=-6.111334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926234 6.673688 2 9 0 -2.014838 10.809354 2.836361 3 9 0 2.403563 9.481250 -0.007306 4 8 0 1.073325 8.394730 4.462042 5 7 0 1.118732 11.163822 5.087790 6 7 0 2.143260 10.900642 5.930101 7 7 0 2.713885 12.533223 4.472618 8 7 0 -0.509839 7.358272 6.485078 9 7 0 3.787387 4.284642 11.983396 10 6 0 3.070938 11.746334 5.522114 11 6 0 1.479619 12.132311 4.227402 12 6 0 -0.105589 10.394849 5.142204 13 6 0 -0.065293 9.168638 4.189079 14 6 0 -1.364273 8.316379 4.369065 15 6 0 -1.369608 7.100446 3.431409 16 6 0 -1.497270 7.857331 5.797623 17 6 0 -2.208358 7.236632 8.038627 18 6 0 -0.889754 7.008706 7.764422 19 6 0 2.997198 4.747625 11.271994 20 6 0 0.110844 6.432132 8.681623 21 6 0 -0.107475 6.402909 10.064236 22 6 0 0.833231 5.848480 10.917205 23 6 0 2.017870 5.319989 10.391909 24 6 0 2.251828 5.352213 9.013051 25 6 0 1.301837 5.905450 8.168713 26 6 0 0.057832 9.654017 2.747343 27 6 0 1.183266 9.331018 1.991463 28 6 0 1.306142 9.807533 0.696398 29 6 0 0.343037 10.607154 0.103596 30 6 0 -0.785389 10.935821 0.846445 31 6 0 -0.906451 10.458283 2.140038 32 1 0 4.037475 11.801941 6.002392 33 1 0 0.820393 12.509017 3.458621 34 1 0 0.916335 7.957444 5.317644 35 1 0 -2.220433 8.952042 4.132476 36 1 0 -2.756605 7.023062 8.943969 37 1 0 -1.010512 6.831431 10.484953 38 1 0 0.658960 5.831219 11.986861 39 1 0 3.171029 4.943570 8.609191 40 1 0 1.477126 5.927165 7.099635 41 1 0 1.959036 8.713498 2.423640 42 1 0 0.474330 10.962692 -0.911095 43 1 0 -1.570790 11.558103 0.434480 44 1 0 -0.944901 11.045762 4.894996 45 1 0 -0.214860 10.059233 6.173896 46 1 0 -0.487698 6.482556 3.612504 47 1 0 -2.263823 6.495539 3.598420 48 1 0 -1.361991 7.422316 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898212 0.000000 3 F 8.727361 5.419646 0.000000 4 O 4.651717 4.243819 4.788020 0.000000 5 N 5.467715 3.874769 5.517413 2.839277 0.000000 6 N 5.980957 5.183564 6.110256 3.095085 1.352187 7 N 7.656841 5.292436 5.429600 4.451817 2.190482 8 N 2.553376 5.242912 7.426035 2.770077 4.368852 9 N 9.349627 12.645392 13.141410 8.990535 10.099219 10 C 7.258071 5.827204 6.012527 4.043200 2.083043 11 C 6.608447 3.987033 5.080802 3.766914 1.344796 12 C 4.095289 3.022243 5.800687 2.419284 1.446804 13 C 4.035219 2.884878 4.878793 1.403529 2.488042 14 C 2.848384 2.997889 5.891191 2.440629 3.845752 15 C 3.718434 3.811352 5.632922 2.950474 5.044448 16 C 1.733991 4.213240 7.179890 2.946275 4.275536 17 C 1.718385 6.313902 9.541759 4.990249 5.932940 18 C 2.539956 6.324280 8.795406 4.084171 5.335106 19 C 8.192653 11.533645 12.246723 7.961037 9.107173 20 C 3.986521 7.605635 9.489529 4.752159 6.026638 21 C 4.705034 8.677382 10.826701 6.061865 6.995347 22 C 6.079275 9.900596 11.619290 6.943353 7.894076 23 C 6.761464 10.172618 11.207521 6.746074 7.943080 24 C 6.292606 9.280965 9.921633 5.599772 7.103969 25 C 4.975589 7.967596 8.991520 4.470810 6.097220 26 C 5.263406 2.374592 3.622209 2.357377 2.980387 27 C 6.428861 3.623147 2.346651 2.644331 3.598691 28 C 7.598821 4.075782 1.343872 4.028684 4.599888 29 C 7.840696 3.615033 2.350686 4.942084 5.074818 30 C 6.919820 2.342500 3.607504 4.794216 4.654746 31 C 5.595994 1.355226 4.064710 3.683676 3.645324 32 H 8.055218 6.902135 6.646182 4.771577 3.124541 33 H 6.773004 3.363717 4.866873 4.242428 2.133717 34 H 4.137103 4.783506 5.734887 0.973612 3.220972 35 H 2.847015 2.274157 6.228900 3.356792 4.117598 36 H 2.454659 7.224202 10.620516 6.052892 6.858152 37 H 4.432944 8.679487 11.347465 6.562144 7.241040 38 H 6.778574 10.754658 12.658057 7.960287 8.731851 39 H 7.115231 9.727600 9.768498 5.788757 7.436647 40 H 4.914428 7.362410 7.999901 3.634395 5.621258 41 H 6.572393 4.511609 2.587768 2.245258 3.715898 42 H 8.874969 4.501433 2.594888 5.985301 6.036748 43 H 7.357872 2.554767 4.505993 5.763639 5.389089 44 H 4.133544 2.332088 6.139420 3.359860 2.075978 45 H 3.537299 3.865454 6.737764 2.713012 2.044067 46 H 4.210349 4.653572 5.518567 2.610539 5.164430 47 H 3.469083 4.387679 6.610615 3.935649 5.954223 48 H 4.613162 3.478445 4.914715 3.343568 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420476 0.000000 9 N 9.116852 11.207287 7.625277 0.000000 10 C 1.319937 1.359457 5.744942 9.896379 0.000000 11 C 2.203772 1.320711 5.643269 11.272406 2.087475 12 C 2.435966 3.601448 3.344776 9.964527 3.472919 13 C 3.302832 4.373175 2.957475 9.972359 4.272873 14 C 4.627962 5.867186 2.474983 10.038553 5.724090 15 C 5.746755 6.875616 3.182856 10.375926 6.758238 16 C 4.746868 6.430664 1.302565 8.885691 6.005729 17 C 6.066912 8.062182 2.305054 7.760439 7.385202 18 C 5.264131 7.371735 1.379584 6.862647 6.569638 19 C 8.192964 10.340567 6.483005 1.159674 9.058063 20 C 5.627537 7.855881 2.463289 5.387986 6.854590 21 C 6.510490 8.763961 3.726256 4.831168 7.699699 22 C 7.218845 9.473930 4.871042 3.508475 8.300543 23 C 7.146128 9.356986 5.080083 2.595374 8.131529 24 C 6.348340 8.508580 4.247554 3.510072 7.330918 25 C 5.538170 7.718962 2.868360 4.832886 6.652078 26 C 4.004126 4.280306 4.423048 11.315673 4.599560 27 C 4.347203 4.330478 5.191427 11.492871 4.675741 28 C 5.411774 4.865282 6.542590 12.808405 5.491902 29 C 6.105334 5.330949 7.211515 13.891269 6.172480 30 C 5.867007 5.286373 6.683485 13.754277 6.114742 31 C 4.884772 4.780496 5.352265 12.531467 5.377465 32 H 2.098956 2.151016 6.376304 9.609618 1.080719 33 H 3.231882 2.148043 6.120387 12.211273 3.147164 34 H 3.246978 4.988288 1.938009 8.134166 4.363464 35 H 5.105910 6.106395 3.316771 10.932313 6.143108 36 H 6.937414 8.959973 3.347607 7.717571 8.244917 37 H 6.873968 9.084588 4.065370 5.634830 8.089763 38 H 8.036575 10.276352 5.828172 3.489838 9.088409 39 H 6.612151 8.655810 4.887886 3.492756 7.471122 40 H 5.152380 7.216010 2.524634 5.646797 6.236309 41 H 4.136763 4.399819 4.942394 10.693296 4.476044 42 H 7.042098 6.038754 8.286363 14.894314 6.981594 43 H 6.665454 5.967902 7.441366 14.662563 6.889491 44 H 3.260251 3.972110 4.039211 10.879003 4.124444 45 H 2.515579 4.194344 2.734783 9.116698 3.750679 46 H 5.640273 6.899312 3.003173 9.652928 6.634596 47 H 6.653124 7.873718 3.486196 10.574169 7.728592 48 H 6.077375 6.861576 4.185590 11.333111 6.940666 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342391 1.553597 0.000000 14 C 4.761210 2.549914 1.563998 0.000000 15 C 5.837068 3.921435 2.559828 1.535487 0.000000 16 C 5.440856 2.967381 2.521408 1.506384 2.487598 17 C 7.217636 4.773388 4.810862 3.917144 4.684923 18 C 6.661513 4.353952 4.257712 3.669281 4.360467 19 C 10.318087 8.893411 8.893362 8.911165 9.277906 20 C 7.362449 5.317655 5.263310 4.931989 5.495738 21 C 8.331478 6.337348 6.493728 6.138068 6.787778 22 C 9.200967 7.409553 7.556352 7.334690 7.902978 23 C 9.203183 7.604123 7.591229 7.529402 7.943148 24 C 8.334774 6.780047 6.573039 6.590073 6.879378 25 C 7.371522 5.594221 5.324934 5.230492 5.568365 26 C 3.217762 2.512150 1.526223 2.538038 3.004373 27 C 3.596455 3.566518 2.532742 3.629385 3.683214 28 C 4.231156 4.701396 3.806290 4.779450 4.687029 29 C 4.541333 5.062994 4.350544 5.133886 5.128791 30 C 4.241782 4.382730 3.848984 4.427802 4.661915 31 C 3.585078 3.107797 2.563065 3.125046 3.627289 32 H 3.130872 4.459239 5.201451 6.632931 7.612526 33 H 1.080514 2.856852 3.532158 4.814549 5.835194 34 H 4.351486 2.648783 1.924641 2.495958 3.085103 35 H 4.879908 2.752055 2.166737 1.092269 2.154949 36 H 8.142236 5.731514 5.869892 4.953888 5.684899 37 H 8.570707 6.485507 6.781888 6.303515 7.067801 38 H 10.029279 8.261996 8.512831 8.264400 8.883793 39 H 8.587138 7.243802 6.918263 7.065655 7.216573 40 H 6.837658 5.128033 4.621421 4.608460 4.789192 41 H 3.895084 3.805287 2.724304 3.871274 3.833719 42 H 5.364958 6.107470 5.433378 6.185751 6.097080 43 H 4.901119 5.065830 4.698200 5.102194 5.375199 44 H 2.739446 1.090525 2.189892 2.811051 4.229419 45 H 3.310249 1.090397 2.180602 2.759729 4.196320 46 H 6.013997 4.218059 2.779550 2.168796 1.091947 47 H 6.795747 4.716552 3.511107 2.172221 1.092441 48 H 5.800300 4.242883 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717082 3.035110 2.503617 3.719898 1.400049 22 C 5.973009 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203120 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155347 3.756386 2.486704 3.720909 1.399619 26 C 3.866605 6.243160 5.750362 10.265585 6.752705 27 C 4.883020 7.242773 6.558780 10.508383 7.369659 28 C 6.138804 8.536367 7.912797 11.845066 8.751336 29 C 6.585606 8.990815 8.553178 12.888436 9.542917 30 C 5.873503 8.211962 7.955597 12.700150 9.081655 31 C 4.526803 6.845973 6.597996 11.456121 7.748362 32 H 6.799653 7.999920 7.096298 8.866469 7.171580 33 H 5.699182 7.612347 7.191519 11.226152 8.044361 34 H 2.462903 4.205594 3.185715 7.077232 3.780442 35 H 2.119922 4.266238 4.328774 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610867 2.939437 37 H 4.822911 2.753822 2.728974 4.585130 2.160759 38 H 6.860111 5.077918 4.649084 2.674428 3.403840 39 H 6.179639 5.875499 4.633399 2.675656 3.403791 40 H 3.777275 4.022337 2.685851 4.594618 2.150442 41 H 4.905388 7.146774 6.288551 9.751888 6.912510 42 H 7.650972 10.058720 9.631164 13.907537 10.615005 43 H 6.516473 8.769529 8.653835 13.590469 9.854889 44 H 3.359456 5.097863 4.953228 9.791465 6.061248 45 H 2.575758 3.926618 3.505848 8.032503 4.421611 46 H 2.772000 4.808312 4.204391 8.591989 5.104583 47 H 2.697884 4.501970 4.416670 9.466641 5.610884 48 H 3.440268 5.717022 5.413293 10.251246 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008367 9.045993 9.003607 7.910640 6.707500 27 C 8.683864 9.587464 9.346251 8.140971 7.064488 28 C 10.067083 10.970991 10.707360 9.482136 8.429814 29 C 10.820951 11.824525 11.687967 10.518377 9.384638 30 C 10.294393 11.398297 11.424173 10.348662 9.125610 31 C 8.937412 10.065556 10.151211 9.126060 7.870816 32 H 7.926458 8.358604 8.084700 7.338365 6.851663 33 H 9.043210 9.999669 10.059153 9.171725 8.125507 34 H 5.098519 5.984121 5.823891 4.714530 3.533820 35 H 6.793265 8.061607 8.386628 7.535243 6.162736 36 H 2.942360 4.261482 5.271869 5.280238 4.280307 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245483 9.034180 8.660986 7.402992 6.428290 42 H 11.899076 12.891573 12.727157 11.538008 10.426091 43 H 11.020413 12.176478 12.285884 11.256880 10.001142 44 H 6.998457 8.151103 8.472222 7.719711 6.495219 45 H 5.339942 6.428679 6.725857 6.025063 4.851142 46 H 6.463417 7.450205 7.320503 6.160242 4.928948 47 H 6.816538 7.973396 8.115806 7.142585 5.826639 48 H 7.844931 8.947024 8.939316 7.825658 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571936 5.508132 6.292171 7.062024 7.112943 33 H 3.039480 3.519077 3.894079 3.886019 3.446294 34 H 3.197161 3.608524 4.993065 5.876728 5.635443 35 H 2.757146 4.038902 4.997523 5.053974 4.097894 36 H 7.296654 8.317848 9.606333 10.030239 9.206806 37 H 8.305357 9.121402 10.489990 11.129275 10.478432 38 H 10.017176 10.603370 11.987680 12.810985 12.339042 39 H 8.138892 8.185061 9.473554 10.602776 10.574523 40 H 5.903073 6.145404 7.489188 8.493116 8.325142 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987474 4.922259 4.980831 4.053184 45 H 3.461188 4.469653 5.690324 6.120458 5.429147 46 H 3.332307 3.678808 4.772526 5.478582 5.250835 47 H 4.011284 4.743910 5.668835 5.992904 5.429111 48 H 2.669413 3.206001 3.958350 4.274017 3.879756 31 32 33 34 35 31 C 0.000000 32 H 6.416042 0.000000 33 H 2.987668 4.161771 0.000000 34 H 4.435530 4.999056 4.917519 0.000000 35 H 2.822255 7.126003 4.727872 3.497594 0.000000 36 H 7.843296 8.811929 8.542813 5.245359 5.211421 37 H 9.099587 8.383406 9.217187 5.628652 6.805502 38 H 10.991822 9.103722 10.832817 7.004678 8.928706 39 H 9.428035 7.388057 9.449331 5.000136 8.073208 40 H 7.128118 6.501718 7.550434 2.758987 5.623687 41 H 3.366856 5.163900 4.095566 3.167666 4.521613 42 H 3.386798 7.822828 4.648150 6.929941 6.061524 43 H 2.135387 7.906562 3.970821 6.557121 4.570423 44 H 2.817163 5.159670 2.705651 3.630502 2.567506 45 H 4.112122 4.598782 3.800777 2.535801 3.068483 46 H 4.260271 7.381369 6.168712 2.655957 3.061225 47 H 4.435389 8.581570 6.759723 3.899526 2.514261 48 H 3.079923 7.835923 5.637757 3.749931 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222502 8.794610 10.072384 7.344544 5.464506 42 H 11.094229 12.212370 13.882484 11.581790 9.514932 43 H 9.715151 11.120582 13.085354 11.535285 9.242378 44 H 5.988203 7.000893 8.947534 8.244566 6.076733 45 H 4.832402 5.443986 7.240872 6.600372 4.560021 46 H 5.819331 6.901131 8.477554 6.381351 4.040925 47 H 5.394072 7.007707 8.907857 7.553413 5.155216 48 H 6.714883 8.126437 9.937839 8.087027 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469889 5.977610 4.533259 0.000000 45 H 4.538859 7.175536 6.084903 1.772508 0.000000 46 H 3.518097 6.438949 6.085565 4.762003 4.407696 47 H 4.912432 6.912934 6.010022 4.911741 4.850901 48 H 3.563378 5.175719 4.578560 4.426072 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418269069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993733137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000950 -0.000011 0.000076 Rot= 1.000000 0.000002 -0.000010 0.000023 Ang= 0.00 deg. B after Tr= 0.046750 -0.000085 -0.001400 Rot= 0.999999 -0.000003 0.000516 -0.001152 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2580 463. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 1 cycles NFock= 1 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 -0.000000015 0.000001333 0.000000663 2 9 0.000000416 0.000001572 0.000001020 3 9 -0.000001030 0.000000053 -0.000000416 4 8 -0.000000295 -0.000000482 -0.000000230 5 7 0.000001314 -0.000000142 0.000000138 6 7 0.000001189 -0.000000617 0.000000122 7 7 0.000001825 -0.000001071 0.000000024 8 7 -0.000000379 0.000000293 0.000000072 9 7 -0.000000435 -0.000002709 -0.000001983 10 6 0.000001470 -0.000001301 -0.000000018 11 6 0.000001312 -0.000000270 0.000000471 12 6 0.000000438 0.000000081 0.000000625 13 6 -0.000000115 0.000000689 -0.000000016 14 6 -0.000000512 0.000000938 0.000000502 15 6 -0.000001033 0.000001325 0.000000259 16 6 -0.000000043 0.000000854 0.000000363 17 6 0.000000069 0.000000708 0.000000413 18 6 0.000000025 0.000000145 -0.000000074 19 6 0.000000288 -0.000002716 -0.000001040 20 6 -0.000000015 -0.000000575 -0.000000280 21 6 0.000000240 -0.000000713 -0.000000306 22 6 0.000000228 -0.000001298 -0.000000640 23 6 -0.000000376 -0.000001572 -0.000001282 24 6 -0.000000414 -0.000001594 -0.000001125 25 6 -0.000000585 -0.000000938 -0.000000777 26 6 -0.000000269 0.000000543 0.000000419 27 6 -0.000000577 0.000000251 -0.000000086 28 6 -0.000000732 0.000000434 0.000000125 29 6 -0.000000460 0.000001007 0.000000304 30 6 -0.000000141 0.000001420 0.000000846 31 6 0.000000005 0.000001336 0.000000841 32 1 0.000001688 -0.000001809 -0.000000408 33 1 0.000001283 0.000000128 0.000000577 34 1 -0.000000269 -0.000000242 -0.000000319 35 1 -0.000000163 0.000001435 0.000000782 36 1 0.000000270 0.000000786 0.000000561 37 1 0.000000597 -0.000000351 0.000000037 38 1 0.000000520 -0.000001440 -0.000000582 39 1 -0.000000808 -0.000001927 -0.000001457 40 1 -0.000000764 -0.000000829 -0.000000803 41 1 -0.000000727 -0.000000208 -0.000000471 42 1 -0.000000646 0.000001164 0.000000437 43 1 0.000000068 0.000001880 0.000001074 44 1 0.000001116 0.000000774 0.000000761 45 1 0.000000933 0.000000056 0.000000493 46 1 -0.000001554 0.000000674 -0.000000207 47 1 -0.000001544 0.000001559 0.000000337 48 1 -0.000001392 0.000001366 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000900 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 0.000000380 RMS 0.000000098 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00010 0.00276 0.00377 0.00528 Eigenvalues --- 0.00848 0.01040 0.01224 0.01635 0.01672 Eigenvalues --- 0.01810 0.01943 0.01990 0.02068 0.02126 Eigenvalues --- 0.02147 0.02166 0.02170 0.02187 0.02206 Eigenvalues --- 0.02218 0.02225 0.02245 0.02256 0.02262 Eigenvalues --- 0.02284 0.02287 0.02312 0.02392 0.02506 Eigenvalues --- 0.02724 0.03020 0.03540 0.04194 0.04417 Eigenvalues --- 0.04531 0.04984 0.05195 0.05467 0.05572 Eigenvalues --- 0.05807 0.06048 0.06856 0.06949 0.07563 Eigenvalues --- 0.08183 0.08448 0.09339 0.10512 0.11622 Eigenvalues --- 0.13421 0.14800 0.15518 0.15706 0.15893 Eigenvalues --- 0.15902 0.15991 0.15998 0.16007 0.16012 Eigenvalues --- 0.16019 0.16067 0.16360 0.17655 0.17977 Eigenvalues --- 0.18853 0.19898 0.21099 0.21622 0.21842 Eigenvalues --- 0.22514 0.22702 0.23070 0.23227 0.23762 Eigenvalues --- 0.24281 0.24687 0.24868 0.24948 0.25003 Eigenvalues --- 0.25096 0.25624 0.26051 0.26822 0.27546 Eigenvalues --- 0.28505 0.29193 0.29788 0.30431 0.32318 Eigenvalues --- 0.33051 0.34098 0.34348 0.34592 0.34644 Eigenvalues --- 0.34763 0.35001 0.35191 0.35389 0.35505 Eigenvalues --- 0.35510 0.35521 0.35560 0.35608 0.35744 Eigenvalues --- 0.35968 0.36218 0.36463 0.37055 0.37563 Eigenvalues --- 0.38590 0.39051 0.40399 0.41863 0.42648 Eigenvalues --- 0.43707 0.45437 0.45861 0.46025 0.46288 Eigenvalues --- 0.46864 0.47132 0.47247 0.48086 0.48555 Eigenvalues --- 0.48984 0.49310 0.49732 0.51945 0.53196 Eigenvalues --- 0.53256 0.54742 0.55542 0.59900 0.61911 Eigenvalues --- 0.66580 0.78303 1.26610 RFO step: Lambda=-8.90036666D-08 EMin= 1.09770069D-06 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04930063 RMS(Int)= 0.00070017 Iteration 2 RMS(Cart)= 0.00127714 RMS(Int)= 0.00002534 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00002533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00725 0.00725 3.28402 R2 3.24728 0.00000 0.00000 -0.00121 -0.00122 3.24606 R3 2.56101 0.00000 0.00000 -0.00313 -0.00313 2.55788 R4 2.53955 0.00000 0.00000 0.00226 0.00226 2.54181 R5 2.65229 0.00000 0.00000 0.00167 0.00167 2.65395 R6 1.83986 0.00000 0.00000 -0.00178 -0.00178 1.83808 R7 2.55526 0.00000 0.00000 0.00000 0.00001 2.55527 R8 2.54130 0.00000 0.00000 -0.00097 -0.00095 2.54034 R9 2.73406 0.00000 0.00000 -0.00017 -0.00017 2.73389 R10 2.49432 0.00000 0.00000 -0.00157 -0.00158 2.49274 R11 2.56900 0.00000 0.00000 0.00200 0.00198 2.57098 R12 2.49578 0.00000 0.00000 0.00102 0.00102 2.49680 R13 2.46149 0.00000 0.00000 -0.00140 -0.00140 2.46009 R14 2.60704 0.00000 0.00000 -0.00433 -0.00433 2.60271 R15 2.19147 0.00000 0.00000 -0.00073 -0.00073 2.19073 R16 2.04226 0.00000 0.00000 -0.00058 -0.00058 2.04169 R17 2.04188 0.00000 0.00000 0.00041 0.00041 2.04229 R18 2.93587 0.00000 0.00000 -0.00507 -0.00507 2.93080 R19 2.06079 0.00000 0.00000 -0.00054 -0.00054 2.06025 R20 2.06055 0.00000 0.00000 -0.00178 -0.00178 2.05877 R21 2.95553 0.00000 0.00000 0.00567 0.00567 2.96120 R22 2.88414 0.00000 0.00000 -0.00124 -0.00124 2.88290 R23 2.90165 0.00000 0.00000 -0.00519 -0.00519 2.89646 R24 2.84665 0.00000 0.00000 0.00093 0.00093 2.84759 R25 2.06409 0.00000 0.00000 0.00072 0.00072 2.06481 R26 2.06348 0.00000 0.00000 -0.00056 -0.00056 2.06292 R27 2.06441 0.00000 0.00000 0.00109 0.00109 2.06550 R28 2.06412 0.00000 0.00000 -0.00131 -0.00131 2.06281 R29 2.58130 0.00000 0.00000 -0.00064 -0.00064 2.58066 R30 2.04041 0.00000 0.00000 -0.00065 -0.00065 2.03976 R31 2.78688 0.00000 0.00000 -0.00218 -0.00218 2.78470 R32 2.71308 0.00000 0.00000 0.00739 0.00739 2.72046 R33 2.64571 0.00000 0.00000 -0.00476 -0.00476 2.64095 R34 2.64490 0.00000 0.00000 -0.00293 -0.00293 2.64196 R35 2.61840 0.00000 0.00000 0.00345 0.00345 2.62184 R36 2.04938 0.00000 0.00000 -0.00149 -0.00149 2.04789 R37 2.64468 0.00000 0.00000 0.00243 0.00243 2.64710 R38 2.04827 0.00000 0.00000 -0.00040 -0.00040 2.04786 R39 2.64361 0.00000 0.00000 0.00412 0.00412 2.64773 R40 2.61948 0.00000 0.00000 0.00162 0.00162 2.62110 R41 2.04844 0.00000 0.00000 -0.00037 -0.00037 2.04806 R42 2.04765 0.00000 0.00000 -0.00174 -0.00174 2.04591 R43 2.63363 0.00000 0.00000 0.00030 0.00030 2.63393 R44 2.63582 0.00000 0.00000 -0.00180 -0.00180 2.63402 R45 2.61804 0.00000 0.00000 -0.00296 -0.00295 2.61509 R46 2.04399 0.00000 0.00000 0.00005 0.00005 2.04404 R47 2.61738 0.00000 0.00000 0.00176 0.00177 2.61914 R48 2.62746 0.00000 0.00000 -0.00073 -0.00074 2.62673 R49 2.04688 0.00000 0.00000 0.00034 0.00034 2.04722 R50 2.61581 0.00000 0.00000 0.00242 0.00242 2.61822 R51 2.04737 0.00000 0.00000 -0.00001 -0.00001 2.04736 A1 1.56298 0.00000 0.00000 -0.00284 -0.00283 1.56015 A2 1.86268 0.00000 0.00000 0.00427 0.00427 1.86695 A3 1.91281 0.00000 0.00000 -0.00154 -0.00158 1.91122 A4 2.11098 0.00000 0.00000 -0.00823 -0.00834 2.10264 A5 2.25741 0.00000 0.00000 0.01120 0.01109 2.26851 A6 1.78776 0.00000 0.00000 -0.00026 -0.00023 1.78753 A7 1.78552 0.00000 0.00000 -0.00462 -0.00462 1.78090 A8 1.95815 0.00000 0.00000 0.00131 0.00134 1.95949 A9 2.00963 0.00000 0.00000 0.00280 0.00279 2.01242 A10 2.12253 0.00000 0.00000 0.00139 0.00140 2.12393 A11 2.15100 0.00000 0.00000 -0.00418 -0.00418 2.14682 A12 1.92903 0.00000 0.00000 0.00359 0.00360 1.93263 A13 2.14428 0.00000 0.00000 -0.00026 -0.00030 2.14398 A14 2.20986 0.00000 0.00000 -0.00326 -0.00329 2.20657 A15 1.95463 0.00000 0.00000 -0.00852 -0.00857 1.94606 A16 1.90236 0.00000 0.00000 0.01623 0.01626 1.91862 A17 1.85874 0.00000 0.00000 -0.01509 -0.01510 1.84364 A18 1.93050 0.00000 0.00000 0.00429 0.00429 1.93478 A19 1.91785 0.00000 0.00000 0.00410 0.00399 1.92184 A20 1.89766 0.00000 0.00000 -0.00147 -0.00142 1.89623 A21 1.91445 0.00000 0.00000 -0.00624 -0.00623 1.90823 A22 1.92937 0.00000 0.00000 -0.00391 -0.00389 1.92547 A23 1.86882 0.00000 0.00000 0.00088 0.00087 1.86969 A24 1.91553 0.00000 0.00000 0.01199 0.01200 1.92753 A25 1.90775 0.00000 0.00000 -0.00155 -0.00157 1.90619 A26 1.92731 0.00000 0.00000 -0.00158 -0.00160 1.92572 A27 1.94349 0.00000 0.00000 0.00063 0.00064 1.94414 A28 1.92679 0.00000 0.00000 -0.00678 -0.00679 1.92000 A29 1.88490 0.00000 0.00000 0.00138 0.00138 1.88628 A30 1.91504 0.00000 0.00000 0.00758 0.00758 1.92262 A31 1.90271 0.00000 0.00000 -0.00466 -0.00466 1.89805 A32 1.88973 0.00000 0.00000 0.00176 0.00177 1.89149 A33 1.92199 0.00000 0.00000 0.00849 0.00849 1.93048 A34 1.92620 0.00000 0.00000 -0.00033 -0.00034 1.92586 A35 1.92853 0.00000 0.00000 -0.00766 -0.00766 1.92087 A36 1.89908 0.00000 0.00000 0.00098 0.00096 1.90004 A37 1.89609 0.00000 0.00000 -0.00171 -0.00170 1.89440 A38 1.89121 0.00000 0.00000 0.00019 0.00018 1.89139 A39 1.98459 0.00000 0.00000 -0.00078 -0.00081 1.98378 A40 2.14496 0.00000 0.00000 -0.00139 -0.00145 2.14351 A41 2.15356 0.00000 0.00000 0.00196 0.00190 2.15546 A42 1.92600 0.00000 0.00000 0.00236 0.00237 1.92838 A43 2.11042 0.00000 0.00000 0.00340 0.00339 2.11382 A44 2.24653 0.00000 0.00000 -0.00575 -0.00576 2.24077 A45 1.99293 0.00000 0.00000 -0.00012 -0.00015 1.99278 A46 2.08170 0.00000 0.00000 -0.00208 -0.00213 2.07957 A47 2.20850 0.00000 0.00000 0.00237 0.00232 2.21082 A48 2.11361 0.00000 0.00000 0.00256 0.00254 2.11615 A49 2.09042 0.00000 0.00000 -0.00180 -0.00183 2.08859 A50 2.07915 0.00000 0.00000 -0.00078 -0.00079 2.07835 A51 2.10646 0.00000 0.00000 0.00221 0.00221 2.10868 A52 2.09984 0.00000 0.00000 -0.00088 -0.00089 2.09896 A53 2.07672 0.00000 0.00000 -0.00145 -0.00146 2.07527 A54 2.08832 0.00000 0.00000 0.00003 0.00003 2.08834 A55 2.09986 0.00000 0.00000 0.00281 0.00280 2.10266 A56 2.09497 0.00000 0.00000 -0.00289 -0.00290 2.09206 A57 2.09193 0.00000 0.00000 -0.00038 -0.00039 2.09153 A58 2.09360 0.00000 0.00000 0.00401 0.00400 2.09759 A59 2.09766 0.00000 0.00000 -0.00365 -0.00365 2.09400 A60 2.08858 0.00000 0.00000 0.00039 0.00038 2.08896 A61 2.09480 0.00000 0.00000 -0.00309 -0.00310 2.09171 A62 2.09980 0.00000 0.00000 0.00272 0.00271 2.10251 A63 2.10615 0.00000 0.00000 0.00187 0.00187 2.10802 A64 2.08481 0.00000 0.00000 -0.00438 -0.00438 2.08043 A65 2.09220 0.00000 0.00000 0.00253 0.00252 2.09473 A66 2.09877 0.00000 0.00000 0.00193 0.00191 2.10068 A67 2.13993 0.00000 0.00000 -0.00437 -0.00439 2.13555 A68 2.04403 0.00000 0.00000 0.00212 0.00209 2.04613 A69 2.09314 0.00000 0.00000 -0.00056 -0.00057 2.09257 A70 2.08839 0.00000 0.00000 -0.00092 -0.00093 2.08746 A71 2.10164 0.00000 0.00000 0.00144 0.00143 2.10307 A72 2.06964 0.00000 0.00000 0.00076 0.00076 2.07040 A73 2.07589 0.00000 0.00000 -0.00105 -0.00105 2.07484 A74 2.13766 0.00000 0.00000 0.00029 0.00029 2.13795 A75 2.06252 0.00000 0.00000 -0.00027 -0.00028 2.06224 A76 2.10152 0.00000 0.00000 -0.00113 -0.00112 2.10039 A77 2.11915 0.00000 0.00000 0.00139 0.00139 2.12054 A78 2.08142 0.00000 0.00000 0.00046 0.00044 2.08186 A79 2.11877 0.00000 0.00000 0.00146 0.00146 2.12023 A80 2.08299 0.00000 0.00000 -0.00192 -0.00191 2.08108 A81 2.08412 0.00000 0.00000 0.00069 0.00070 2.08482 A82 2.05141 0.00000 0.00000 0.00134 0.00134 2.05275 A83 2.14761 0.00000 0.00000 -0.00207 -0.00209 2.14552 A84 3.14093 0.00000 0.00000 0.00060 0.00060 3.14152 A85 3.14258 0.00000 0.00000 -0.01023 -0.01023 3.13235 D1 -0.00001 0.00000 0.00000 0.00196 0.00196 0.00195 D2 3.12811 0.00000 0.00000 -0.01535 -0.01533 3.11278 D3 0.00819 0.00000 0.00000 0.00120 0.00120 0.00939 D4 -3.11231 0.00000 0.00000 0.00091 0.00090 -3.11141 D5 1.24830 0.00000 0.00000 -0.01604 -0.01604 1.23227 D6 -0.86634 0.00000 0.00000 -0.02441 -0.02441 -0.89075 D7 -2.96654 0.00000 0.00000 -0.02078 -0.02078 -2.98732 D8 0.00555 0.00000 0.00000 0.00242 0.00244 0.00799 D9 3.08552 0.00000 0.00000 0.02506 0.02486 3.11039 D10 -0.00683 0.00000 0.00000 -0.00587 -0.00589 -0.01272 D11 3.14110 0.00000 0.00000 -0.01693 -0.01691 3.12419 D12 -3.08008 0.00000 0.00000 -0.03003 -0.03014 -3.11023 D13 0.06786 0.00000 0.00000 -0.04108 -0.04117 0.02669 D14 -1.59130 0.00000 0.00000 -0.06586 -0.06590 -1.65720 D15 2.55004 0.00000 0.00000 -0.07698 -0.07701 2.47303 D16 0.50562 0.00000 0.00000 -0.07540 -0.07531 0.43031 D17 1.47521 0.00000 0.00000 -0.03898 -0.03904 1.43617 D18 -0.66664 0.00000 0.00000 -0.05011 -0.05014 -0.71678 D19 -2.71106 0.00000 0.00000 -0.04852 -0.04845 -2.75950 D20 -0.00269 0.00000 0.00000 0.00172 0.00169 -0.00100 D21 3.13202 0.00000 0.00000 0.00253 0.00254 3.13455 D22 -0.00122 0.00000 0.00000 -0.00509 -0.00505 -0.00627 D23 -3.13579 0.00000 0.00000 -0.00594 -0.00594 3.14145 D24 0.00477 0.00000 0.00000 0.00636 0.00635 0.01112 D25 3.13972 0.00000 0.00000 0.01795 0.01788 -3.12559 D26 -0.00819 0.00000 0.00000 -0.00456 -0.00457 -0.01276 D27 -3.13624 0.00000 0.00000 0.01287 0.01289 -3.12335 D28 0.01491 0.00000 0.00000 0.00558 0.00559 0.02050 D29 -3.13695 0.00000 0.00000 0.02210 0.02207 -3.11488 D30 0.94369 0.00000 0.00000 -0.01852 -0.01851 0.92518 D31 3.06665 0.00000 0.00000 -0.01968 -0.01969 3.04696 D32 -1.10039 0.00000 0.00000 -0.01508 -0.01509 -1.11548 D33 3.06949 0.00000 0.00000 -0.00058 -0.00058 3.06891 D34 -1.09074 0.00000 0.00000 -0.00174 -0.00176 -1.09250 D35 1.02541 0.00000 0.00000 0.00285 0.00285 1.02825 D36 -1.11839 0.00000 0.00000 0.00296 0.00298 -1.11540 D37 1.00457 0.00000 0.00000 0.00180 0.00180 1.00637 D38 3.12072 0.00000 0.00000 0.00640 0.00641 3.12712 D39 -1.03818 0.00000 0.00000 0.00165 0.00165 -1.03653 D40 1.09355 0.00000 0.00000 0.00702 0.00701 1.10057 D41 -3.12668 0.00000 0.00000 0.00612 0.00612 -3.12056 D42 3.13101 0.00000 0.00000 0.00411 0.00411 3.13512 D43 -1.02045 0.00000 0.00000 0.00947 0.00948 -1.01097 D44 1.04251 0.00000 0.00000 0.00857 0.00858 1.05109 D45 1.02667 0.00000 0.00000 -0.00069 -0.00069 1.02597 D46 -3.12479 0.00000 0.00000 0.00467 0.00467 -3.12012 D47 -1.06183 0.00000 0.00000 0.00377 0.00377 -1.05806 D48 -0.03074 0.00000 0.00000 0.00488 0.00489 -0.02585 D49 -3.13925 0.00000 0.00000 0.01676 0.01675 -3.12250 D50 2.04195 0.00000 0.00000 -0.00289 -0.00287 2.03907 D51 -1.06657 0.00000 0.00000 0.00899 0.00899 -1.05758 D52 -2.13225 0.00000 0.00000 0.00998 0.00999 -2.12226 D53 1.04242 0.00000 0.00000 0.02186 0.02185 1.06427 D54 1.00525 0.00000 0.00000 0.02184 0.02183 1.02708 D55 3.10225 0.00000 0.00000 0.02830 0.02830 3.13055 D56 -1.08952 0.00000 0.00000 0.02340 0.02341 -1.06611 D57 -1.13326 0.00000 0.00000 0.02477 0.02475 -1.10851 D58 0.96374 0.00000 0.00000 0.03122 0.03122 0.99496 D59 3.05515 0.00000 0.00000 0.02633 0.02633 3.08149 D60 3.08315 0.00000 0.00000 0.02095 0.02095 3.10410 D61 -1.10304 0.00000 0.00000 0.02741 0.02742 -1.07562 D62 0.98837 0.00000 0.00000 0.02252 0.02253 1.01091 D63 2.36830 0.00000 0.00000 -0.00024 -0.00023 2.36806 D64 -0.78807 0.00000 0.00000 -0.01924 -0.01924 -0.80731 D65 -1.76650 0.00000 0.00000 0.00114 0.00113 -1.76537 D66 1.36032 0.00000 0.00000 -0.01786 -0.01788 1.34244 D67 0.30830 0.00000 0.00000 0.00092 0.00093 0.30923 D68 -2.84806 0.00000 0.00000 -0.01809 -0.01808 -2.86615 D69 -0.01462 0.00000 0.00000 -0.00402 -0.00402 -0.01864 D70 3.13812 0.00000 0.00000 -0.02192 -0.02194 3.11619 D71 3.10378 0.00000 0.00000 -0.00354 -0.00354 3.10024 D72 -0.02666 0.00000 0.00000 -0.02144 -0.02145 -0.04812 D73 2.83218 0.00000 0.00000 0.00265 0.00265 2.83484 D74 -0.30761 0.00000 0.00000 0.01503 0.01504 -0.29258 D75 -0.32107 0.00000 0.00000 0.02138 0.02138 -0.29969 D76 2.82232 0.00000 0.00000 0.03376 0.03376 2.85608 D77 3.13161 0.00000 0.00000 0.01926 0.01927 -3.13231 D78 -0.02914 0.00000 0.00000 0.01232 0.01233 -0.01681 D79 -0.01177 0.00000 0.00000 0.00696 0.00695 -0.00481 D80 3.11067 0.00000 0.00000 0.00002 0.00002 3.11069 D81 -3.13524 0.00000 0.00000 -0.01791 -0.01790 3.13005 D82 0.00039 0.00000 0.00000 -0.01387 -0.01386 -0.01347 D83 0.00812 0.00000 0.00000 -0.00578 -0.00579 0.00233 D84 -3.13945 0.00000 0.00000 -0.00174 -0.00175 -3.14120 D85 0.00727 0.00000 0.00000 -0.00235 -0.00234 0.00493 D86 3.13905 0.00000 0.00000 -0.00891 -0.00891 3.13014 D87 -3.11541 0.00000 0.00000 0.00449 0.00450 -3.11092 D88 0.01636 0.00000 0.00000 -0.00207 -0.00207 0.01429 D89 3.13873 0.00000 0.00000 -0.01097 -0.01096 3.12777 D90 0.00096 0.00000 0.00000 -0.00351 -0.00351 -0.00254 D91 0.00693 0.00000 0.00000 -0.00446 -0.00446 0.00247 D92 -3.13084 0.00000 0.00000 0.00300 0.00299 -3.12785 D93 3.14086 0.00000 0.00000 0.01215 0.01215 -3.13017 D94 0.00209 0.00000 0.00000 0.00533 0.00534 0.00742 D95 -0.00456 0.00000 0.00000 0.00467 0.00466 0.00011 D96 3.13985 0.00000 0.00000 -0.00215 -0.00215 3.13770 D97 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D98 -3.13564 0.00000 0.00000 -0.00401 -0.00402 -3.13966 D99 3.13872 0.00000 0.00000 0.00687 0.00688 -3.13758 D100 0.00313 0.00000 0.00000 0.00283 0.00283 0.00596 D101 -3.10886 0.00000 0.00000 0.02106 0.02109 -3.08777 D102 0.02626 0.00000 0.00000 0.01325 0.01328 0.03955 D103 0.00142 0.00000 0.00000 0.00970 0.00970 0.01112 D104 3.13655 0.00000 0.00000 0.00189 0.00189 3.13844 D105 -0.02329 0.00000 0.00000 -0.02154 -0.02153 -0.04482 D106 3.10759 0.00000 0.00000 -0.02600 -0.02598 3.08161 D107 -3.13278 0.00000 0.00000 -0.01001 -0.01002 3.14039 D108 -0.00190 0.00000 0.00000 -0.01447 -0.01447 -0.01637 D109 3.13969 0.00000 0.00000 -0.00065 -0.00065 3.13904 D110 -0.00001 0.00000 0.00000 -0.00053 -0.00052 -0.00053 D111 0.00461 0.00000 0.00000 0.00723 0.00724 0.01185 D112 -3.13509 0.00000 0.00000 0.00735 0.00737 -3.12772 D113 -3.14070 0.00000 0.00000 -0.00447 -0.00446 3.13802 D114 0.00001 0.00000 0.00000 -0.00752 -0.00751 -0.00750 D115 -0.00101 0.00000 0.00000 -0.00459 -0.00459 -0.00560 D116 3.13970 0.00000 0.00000 -0.00764 -0.00764 3.13206 D117 0.00057 0.00000 0.00000 0.00017 0.00016 0.00073 D118 3.14121 0.00000 0.00000 -0.00228 -0.00229 3.13892 D119 -3.14014 0.00000 0.00000 0.00325 0.00325 -3.13689 D120 0.00050 0.00000 0.00000 0.00080 0.00080 0.00131 D121 3.13198 0.00000 0.00000 0.00524 0.00524 3.13722 D122 0.00091 0.00000 0.00000 0.00963 0.00962 0.01053 D123 -0.00868 0.00000 0.00000 0.00763 0.00763 -0.00105 D124 -3.13975 0.00000 0.00000 0.01202 0.01201 -3.12774 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.265170 0.000006 NO RMS Displacement 0.049041 0.000004 NO Predicted change in Energy=-3.105259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.010807 7.921113 6.670474 2 9 0 -2.022450 10.817752 2.851057 3 9 0 2.382402 9.488428 -0.013874 4 8 0 1.053743 8.381437 4.455156 5 7 0 1.137408 11.120100 5.085098 6 7 0 2.117221 10.875662 5.984343 7 7 0 2.779990 12.449757 4.498392 8 7 0 -0.529882 7.339965 6.475465 9 7 0 3.853607 4.424963 11.985719 10 6 0 3.073959 11.694125 5.590901 11 6 0 1.554765 12.049468 4.208052 12 6 0 -0.106648 10.383494 5.137179 13 6 0 -0.083208 9.160101 4.184240 14 6 0 -1.383776 8.304024 4.360689 15 6 0 -1.387497 7.092809 3.421415 16 6 0 -1.512870 7.851455 5.792190 17 6 0 -2.226975 7.216788 8.027003 18 6 0 -0.909540 6.986050 7.751217 19 6 0 3.042145 4.842197 11.270602 20 6 0 0.096058 6.422129 8.668963 21 6 0 -0.121963 6.384740 10.048878 22 6 0 0.835612 5.861725 10.905872 23 6 0 2.038761 5.370077 10.383453 24 6 0 2.268373 5.405518 9.001732 25 6 0 1.300128 5.928822 8.157637 26 6 0 0.039120 9.647810 2.743916 27 6 0 1.158795 9.319303 1.981595 28 6 0 1.290205 9.819424 0.697990 29 6 0 0.341229 10.648722 0.121205 30 6 0 -0.783611 10.977662 0.868629 31 6 0 -0.916517 10.471660 2.151564 32 1 0 4.018528 11.755179 6.111818 33 1 0 0.944716 12.395062 3.385626 34 1 0 0.908036 7.956929 5.318089 35 1 0 -2.241471 8.937069 4.120908 36 1 0 -2.770881 6.995675 8.932743 37 1 0 -1.036122 6.788046 10.468468 38 1 0 0.665181 5.845169 11.975941 39 1 0 3.201503 5.027876 8.600171 40 1 0 1.471199 5.957185 7.088967 41 1 0 1.925769 8.684667 2.404643 42 1 0 0.483760 11.027600 -0.883668 43 1 0 -1.557616 11.623542 0.471709 44 1 0 -0.940254 11.044717 4.899470 45 1 0 -0.208537 10.052008 6.169964 46 1 0 -0.519778 6.457781 3.609848 47 1 0 -2.295757 6.502285 3.566432 48 1 0 -1.355418 7.424937 2.382074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894417 0.000000 3 F 8.730618 5.420115 0.000000 4 O 4.651892 4.239308 4.791972 0.000000 5 N 5.473082 3.881630 5.496533 2.811424 0.000000 6 N 5.957920 5.192081 6.162252 3.112966 1.352192 7 N 7.665501 5.332971 5.411847 4.419619 2.193237 8 N 2.555533 5.240142 7.430263 2.770231 4.359174 9 N 9.359223 12.603088 13.106996 8.955573 9.991054 10 C 7.240544 5.852192 6.062743 4.042906 2.082203 11 C 6.629577 4.019331 5.006852 3.710329 1.344293 12 C 4.104687 3.014171 5.790498 2.412446 1.446713 13 C 4.035752 2.878514 4.879671 1.404412 2.478516 14 C 2.851133 3.000954 5.892683 2.440577 3.848561 15 C 3.725266 3.821475 5.634921 2.947684 5.036076 16 C 1.737830 4.208189 7.180752 2.942115 4.267083 17 C 1.717742 6.308660 9.542663 4.987746 5.933778 18 C 2.541195 6.319183 8.797466 4.082352 5.328091 19 C 8.202385 11.499831 12.221379 7.932859 9.016681 20 C 3.986668 7.593261 9.487951 4.744704 5.999953 21 C 4.703135 8.664414 10.824218 6.054652 6.974866 22 C 6.080675 9.879816 11.609754 6.928799 7.850031 23 C 6.766988 10.144337 11.188535 6.721848 7.870690 24 C 6.295452 9.248472 9.897692 5.568013 7.019654 25 C 4.976448 7.943611 8.978625 4.447965 6.034595 26 C 5.263211 2.372828 3.622400 2.358284 2.975736 27 C 6.428539 3.622380 2.346851 2.647477 3.588183 28 C 7.600846 4.075050 1.345066 4.029891 4.578408 29 C 7.846587 3.614919 2.351789 4.942812 5.049389 30 C 6.925626 2.343142 3.608360 4.793686 4.635645 31 C 5.595703 1.353572 4.066783 3.682051 3.639328 32 H 8.026438 6.928545 6.733437 4.787130 3.123833 33 H 6.815616 3.402608 4.698091 4.155114 2.133276 34 H 4.145788 4.781035 5.740129 0.972672 3.180023 35 H 2.850322 2.279793 6.227408 3.358405 4.136679 36 H 2.455985 7.221865 10.621304 6.049535 6.862214 37 H 4.428089 8.673887 11.351557 6.562495 7.243728 38 H 6.780148 10.733752 12.648235 7.946435 8.690892 39 H 7.119504 9.688377 9.734949 5.748077 7.330171 40 H 4.911266 7.334206 7.984380 3.603918 5.548207 41 H 6.568874 4.509741 2.589164 2.248773 3.706438 42 H 8.884105 4.502587 2.594307 5.985825 6.005163 43 H 7.365083 2.554734 4.507576 5.761796 5.366560 44 H 4.144943 2.327801 6.132131 3.356561 2.087299 45 H 3.555832 3.858988 6.728331 2.706423 2.032073 46 H 4.208800 4.673663 5.544261 2.625065 5.163317 47 H 3.487040 4.382889 6.604605 3.942105 5.951233 48 H 4.623514 3.489423 4.895902 3.319129 5.212941 6 7 8 9 10 6 N 0.000000 7 N 2.263866 0.000000 8 N 4.444042 6.401097 0.000000 9 N 8.980148 11.027694 7.620702 0.000000 10 C 1.319100 1.360505 5.720911 9.712994 0.000000 11 C 2.202133 1.321251 5.627285 11.131480 2.084824 12 C 2.430125 3.606962 3.351597 9.904049 3.469853 13 C 3.320453 4.372463 2.960089 9.938969 4.285752 14 C 4.637516 5.877331 2.476049 10.030870 5.733900 15 C 5.758614 6.872025 3.181794 10.389123 6.766341 16 C 4.728669 6.422379 1.301826 8.882551 5.987122 17 C 6.035881 8.056350 2.302731 7.774265 7.353981 18 C 5.235666 7.351571 1.377294 6.868605 6.534615 19 C 8.074820 10.188549 6.480090 1.159287 8.899940 20 C 5.579090 7.805733 2.458792 5.395248 6.792371 21 C 6.457768 8.718582 3.721308 4.837068 7.633940 22 C 7.141675 9.393539 4.866032 3.512641 8.202194 23 C 7.047680 9.236084 5.074520 2.598877 8.002110 24 C 6.248996 8.376344 4.237256 3.518328 7.199257 25 C 5.464620 7.622511 2.858315 4.841080 6.555404 26 C 4.040605 4.294353 4.424292 11.280042 4.637130 27 C 4.400322 4.331545 5.192714 11.458580 4.725962 28 C 5.453909 4.856044 6.545201 12.770437 5.535057 29 C 6.130419 5.324570 7.216878 13.850583 6.203084 30 C 5.881815 5.295421 6.688335 13.712451 6.139545 31 C 4.904792 4.804647 5.352861 12.491086 5.408083 32 H 2.098754 2.149316 6.349361 9.394784 1.080413 33 H 3.230584 2.146968 6.105371 12.080799 3.144555 34 H 3.228781 4.935750 1.946219 8.099905 4.328081 35 H 5.121399 6.139751 3.320274 10.925398 6.165714 36 H 6.902239 8.956710 3.343476 7.733890 8.210085 37 H 6.838095 9.069702 4.062630 5.638764 8.046927 38 H 7.956980 10.198370 5.823901 3.490436 8.987838 39 H 6.497294 8.490382 4.876819 3.500096 7.315111 40 H 5.082220 7.111787 2.508544 5.657008 6.142110 41 H 4.201353 4.391968 4.940651 10.661080 4.530719 42 H 7.061222 6.021774 8.293549 14.851659 7.005243 43 H 6.667299 5.975921 7.446500 14.617568 6.903810 44 H 3.248643 3.996901 4.046894 10.817447 4.124768 45 H 2.474269 4.180269 2.748048 9.054703 3.715729 46 H 5.666539 6.897953 2.998352 9.665095 6.652729 47 H 6.666865 7.874273 3.504639 10.630819 7.738702 48 H 6.078081 6.843188 4.176671 11.329774 6.938437 11 12 13 14 15 11 C 0.000000 12 C 2.529633 0.000000 13 C 3.321440 1.550913 0.000000 14 C 4.763053 2.560896 1.566998 0.000000 15 C 5.817575 3.925943 2.560620 1.532740 0.000000 16 C 5.435365 2.969465 2.518332 1.506877 2.492356 17 C 7.227776 4.782771 4.810306 3.915983 4.683112 18 C 6.653196 4.361244 4.258245 3.668464 4.357410 19 C 10.199837 8.845323 8.867280 8.906173 9.289603 20 C 7.327654 5.311026 5.257507 4.928759 5.494317 21 C 8.307576 6.333644 6.488306 6.134437 6.784262 22 C 9.146920 7.389997 7.543464 7.330070 7.904105 23 C 9.109561 7.567067 7.569496 7.522997 7.948398 24 C 8.223787 6.734666 6.544849 6.578662 6.881299 25 C 7.288784 5.562938 5.304967 5.221277 5.568662 26 C 3.195127 2.508025 1.525567 2.538572 3.003709 27 C 3.545096 3.562522 2.533685 3.627058 3.676134 28 C 4.166968 4.687833 3.804590 4.781420 4.692714 29 C 4.487435 5.042910 4.347918 5.142614 5.150184 30 C 4.215271 4.362549 3.845434 4.438809 4.687587 31 C 3.581321 3.094764 2.558586 3.130050 3.640189 32 H 3.127469 4.455167 5.222472 6.645435 7.628963 33 H 1.080731 2.867005 3.487031 4.807205 5.792615 34 H 4.289443 2.636385 1.927641 2.507885 3.100572 35 H 4.909789 2.771718 2.170681 1.092649 2.149385 36 H 8.159335 5.742975 5.869976 4.953737 5.683126 37 H 8.578349 6.497215 6.784262 6.302698 7.062386 38 H 9.981222 8.243832 8.500557 8.260523 8.885382 39 H 8.444241 7.184623 6.882228 7.052030 7.220969 40 H 6.739627 5.088348 4.594812 4.593695 4.786724 41 H 3.835599 3.805717 2.725617 3.863171 3.813865 42 H 5.302535 6.083918 5.430717 6.197486 6.125187 43 H 4.881453 5.040798 4.693113 5.116013 5.408997 44 H 2.777175 1.090239 2.190402 2.828144 4.242906 45 H 3.308803 1.089453 2.180437 2.776709 4.207295 46 H 5.994042 4.232568 2.796972 2.172295 1.091652 47 H 6.783025 4.724746 3.512983 2.169980 1.093016 48 H 5.761046 4.231204 2.806620 2.165299 1.091590 16 17 18 19 20 16 C 0.000000 17 C 2.430460 0.000000 18 C 2.225020 1.365626 0.000000 19 C 7.734131 6.627461 5.709465 0.000000 20 C 3.592693 2.537731 1.473599 4.236052 0.000000 21 C 4.712246 3.035022 2.502219 3.726074 1.397532 22 C 5.968595 4.416279 3.776442 2.457896 2.421725 23 C 6.312765 5.211496 4.269955 1.439608 2.796494 24 C 5.530059 4.943576 3.763110 2.462483 2.421401 25 C 4.147868 3.757177 2.483051 3.729065 1.398066 26 C 3.863617 6.241479 5.749606 10.237990 6.746439 27 C 4.879858 7.240924 6.558248 10.482229 7.365048 28 C 6.138486 8.535731 7.912957 11.816184 8.746658 29 C 6.589572 8.993080 8.555505 12.857672 9.538782 30 C 5.877622 8.214000 7.957313 12.668124 9.075897 31 C 4.524961 6.843412 6.595880 11.424479 7.739542 32 H 6.777727 7.954322 7.051104 8.680765 7.096913 33 H 5.698741 7.643071 7.194029 11.118355 8.019340 34 H 2.469145 4.208838 3.188463 7.048999 3.774027 35 H 2.121934 4.268157 4.331242 9.787886 5.698577 36 H 3.489703 1.079393 2.204697 6.625279 2.935622 37 H 4.819305 2.750036 2.727395 4.589337 2.157300 38 H 6.856228 5.083307 4.650769 2.674587 3.404832 39 H 6.171115 5.881176 4.632045 2.681617 3.404770 40 H 3.764911 4.017836 2.676762 4.604035 2.145594 41 H 4.898362 7.142190 6.285707 9.727080 6.907143 42 H 7.657774 10.063321 9.635177 13.875547 10.611948 43 H 6.522129 8.772115 8.655493 13.555830 9.848062 44 H 3.364783 5.107853 4.960461 9.742796 6.054036 45 H 2.585814 3.944764 3.520207 7.982830 4.417442 46 H 2.773297 4.796027 4.193080 8.601428 5.096585 47 H 2.717934 4.517957 4.434867 9.518577 5.635870 48 H 3.440291 5.715607 5.405472 10.247684 6.529731 21 22 23 24 25 21 C 0.000000 22 C 1.387419 0.000000 23 C 2.410437 1.400788 0.000000 24 C 2.787309 2.426247 1.401118 0.000000 25 C 2.409771 2.788023 2.410815 1.387026 0.000000 26 C 8.002252 9.032516 8.981096 7.882059 6.688003 27 C 8.679462 9.576117 9.325339 8.113643 7.046903 28 C 10.061331 10.957686 10.684813 9.454708 8.413277 29 C 10.814563 11.809690 11.664452 10.491369 9.369161 30 C 10.286383 11.381605 11.399239 10.320404 9.108369 31 C 8.927587 10.047854 10.125404 9.095830 7.850084 32 H 7.841283 8.236911 7.933213 7.192554 6.746963 33 H 9.036631 9.962454 9.975817 9.063467 8.044294 34 H 5.090485 5.968119 5.798987 4.682888 3.511408 35 H 6.793198 8.059896 8.382320 7.525489 6.155295 36 H 2.938668 4.264490 5.280131 5.284641 4.279262 37 H 1.083697 2.133725 3.387148 3.870709 3.396508 38 H 2.150419 1.083683 2.156027 3.407262 3.871640 39 H 3.871079 3.407198 2.156192 1.083788 2.150062 40 H 3.388516 3.870639 3.394180 2.144409 1.082648 41 H 8.241189 9.023764 8.640641 7.375078 6.409606 42 H 11.893007 12.876463 12.703291 11.511462 10.411973 43 H 11.010373 12.157213 12.258973 11.227791 9.983488 44 H 6.992953 8.129819 8.435054 7.676223 6.465860 45 H 5.338757 6.409176 6.687624 5.978616 4.819499 46 H 6.451721 7.444752 7.321950 6.160638 4.926890 47 H 6.838224 8.005196 8.157310 7.181689 5.859899 48 H 7.834750 8.938645 8.931123 7.812156 6.530499 26 27 28 29 30 26 C 0.000000 27 C 1.393817 0.000000 28 C 2.404263 1.383847 0.000000 29 C 2.823422 2.428337 1.385990 0.000000 30 C 2.441740 2.785998 2.381458 1.390004 0.000000 31 C 1.393862 2.379861 2.721747 2.394918 1.385504 32 H 5.623118 5.583037 6.363995 7.115772 7.152349 33 H 2.962987 3.387835 3.738537 3.751046 3.366216 34 H 3.200072 3.612636 4.996024 5.880019 5.637746 35 H 2.757236 4.035415 4.996764 5.059419 4.106907 36 H 7.295992 8.316253 9.606099 10.033603 9.210613 37 H 8.306810 9.124250 10.491105 11.129589 10.477287 38 H 10.004114 10.592460 11.974036 12.795070 12.321276 39 H 8.101862 8.148285 9.436973 10.567305 10.538397 40 H 5.878012 6.122637 7.469554 8.475674 8.305538 41 H 2.145273 1.081657 2.145759 3.403288 3.867545 42 H 3.906519 3.403481 2.147483 1.083343 2.163161 43 H 3.408227 3.868871 3.378776 2.163040 1.083417 44 H 2.748988 3.987112 4.912100 4.962946 4.034441 45 H 3.458686 4.466418 5.678276 6.102933 5.412180 46 H 3.352385 3.695554 4.801624 5.520502 5.292750 47 H 4.002812 4.730880 5.664847 6.001352 5.440011 48 H 2.648929 3.173369 3.945760 4.287532 3.903759 31 32 33 34 35 31 C 0.000000 32 H 6.456447 0.000000 33 H 2.947299 4.158112 0.000000 34 H 4.436186 4.973115 4.840742 0.000000 35 H 2.826444 7.147940 4.759217 3.509033 0.000000 36 H 7.842546 8.758229 8.586592 5.246347 5.215654 37 H 9.096934 8.318791 9.248189 5.627827 6.809015 38 H 10.973813 8.975583 10.806144 6.988955 8.928047 39 H 9.390283 7.219143 9.303762 4.960988 8.060494 40 H 7.103494 6.407842 7.445682 2.729860 5.610081 41 H 3.366895 5.248888 3.961291 3.170733 4.513885 42 H 3.388580 7.871517 4.506584 6.933312 6.069842 43 H 2.135358 7.932309 3.917629 6.558269 4.582733 44 H 2.807125 5.154033 2.769164 3.622962 2.596441 45 H 4.101815 4.557658 3.817386 2.522257 3.094276 46 H 4.288964 7.410701 6.119340 2.684061 3.061418 47 H 4.433970 8.598957 6.727420 3.930467 2.497712 48 H 3.086793 7.844825 5.567753 3.745187 2.468842 36 37 38 39 40 36 H 0.000000 37 H 2.326144 0.000000 38 H 4.731938 2.460879 0.000000 39 H 6.297000 4.954412 4.300781 0.000000 40 H 4.740593 4.289291 4.954263 2.478165 0.000000 41 H 8.217500 8.797456 10.062881 7.306448 5.439548 42 H 11.100046 12.212896 13.865786 11.546688 9.499845 43 H 9.719993 11.117066 13.064370 11.498866 9.223309 44 H 6.001103 7.010148 8.926878 8.188511 6.040860 45 H 4.851776 5.460355 7.222897 6.540350 4.520360 46 H 5.804310 6.885953 8.471773 6.387166 4.039661 47 H 5.409849 7.021854 8.939731 7.598176 5.186072 48 H 6.715584 8.117718 9.930799 8.073175 5.683213 41 42 43 44 45 41 H 0.000000 42 H 4.287390 0.000000 43 H 4.950474 2.521787 0.000000 44 H 4.473040 5.955904 4.507909 0.000000 45 H 4.539000 7.154354 6.062990 1.770603 0.000000 46 H 3.520260 6.487065 6.132708 4.783295 4.423746 47 H 4.892220 6.928750 6.029050 4.924233 4.871898 48 H 3.514771 5.198733 4.617214 4.428595 4.750258 46 47 48 46 H 0.000000 47 H 1.777067 0.000000 48 H 1.772318 1.771505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314844 0.0736757 0.0656948 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.9015225209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.8589727977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.004890 -0.011354 0.020610 Rot= 1.000000 0.000575 -0.000374 -0.000458 Ang= 0.09 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 3632 1027. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 4.69D-15 for 3615 724. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00883 SCF Done: E(RwB97XD) = -1794.99322453 A.U. after 11 cycles NFock= 11 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 0.001557378 -0.000319228 -0.000754978 2 9 -0.000610946 0.000455114 0.000417083 3 9 -0.000715016 0.000316687 0.000586864 4 8 0.000687859 0.000449252 -0.001238811 5 7 0.000334026 0.001370869 0.000265684 6 7 0.000125146 0.000407366 0.000186515 7 7 -0.000739448 -0.002668687 0.000635546 8 7 0.000740137 0.001122473 -0.001458482 9 7 0.000413264 -0.000583978 0.000518719 10 6 0.001482568 0.001201916 -0.000069810 11 6 -0.001106178 0.001209360 -0.001387021 12 6 -0.000041181 -0.000667302 0.000047904 13 6 -0.000395066 -0.003003252 -0.000540800 14 6 0.001321399 0.002790387 0.001999065 15 6 -0.000418151 -0.000783706 -0.000328083 16 6 -0.002509814 -0.001409144 -0.000863928 17 6 -0.000159822 -0.000443875 0.000859757 18 6 -0.000737927 0.000479552 0.000957204 19 6 -0.002316346 0.001646406 -0.002644883 20 6 0.000133050 -0.000198761 -0.000526798 21 6 0.000706761 -0.000370182 0.002900544 22 6 0.000748426 -0.000091756 -0.001255873 23 6 -0.000065600 -0.000016373 -0.000085990 24 6 -0.000211784 0.000106291 0.001648699 25 6 0.001735614 -0.000979573 0.000412140 26 6 0.000168311 -0.000072804 0.000491288 27 6 0.000157882 -0.000098955 0.001111375 28 6 0.000292129 0.000109369 -0.001886746 29 6 0.000616121 -0.000145365 0.000221053 30 6 -0.000487489 -0.000145490 0.000713448 31 6 0.000967514 0.000398723 -0.001662110 32 1 0.000104351 -0.000147094 0.000395930 33 1 -0.000315181 0.000402433 0.000516361 34 1 -0.000777810 -0.000408303 0.000134030 35 1 0.000287304 0.000227464 0.000429528 36 1 -0.000462265 0.000359678 0.000156435 37 1 -0.000453883 0.000135449 0.000383125 38 1 -0.000475353 -0.000004004 0.000061304 39 1 -0.000050207 -0.000113461 -0.000407163 40 1 0.000630467 -0.000193705 -0.000534563 41 1 0.000047192 0.000028751 -0.000023721 42 1 -0.000193187 -0.000107438 0.000085673 43 1 -0.000040742 -0.000137352 -0.000256815 44 1 0.000605329 0.000749535 -0.000347781 45 1 -0.000934396 -0.000849695 0.000362560 46 1 0.000182102 0.000208710 0.000425745 47 1 0.000377484 0.000114190 0.000041998 48 1 -0.000204018 -0.000330493 -0.000691221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003252 RMS 0.000904603 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 0.003025698 RMS 0.000594297 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 DE= 3.38D-04 DEPred=-3.11D-08 R=-1.09D+04 Trust test=-1.09D+04 RLast= 2.17D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00008 0.00272 0.00288 0.00536 Eigenvalues --- 0.00932 0.01106 0.01480 0.01657 0.01793 Eigenvalues --- 0.01886 0.01959 0.02006 0.02061 0.02126 Eigenvalues --- 0.02134 0.02159 0.02170 0.02189 0.02206 Eigenvalues --- 0.02210 0.02229 0.02243 0.02251 0.02256 Eigenvalues --- 0.02276 0.02285 0.02314 0.02386 0.02529 Eigenvalues --- 0.02633 0.03035 0.03437 0.04113 0.04298 Eigenvalues --- 0.04545 0.04951 0.05228 0.05458 0.05569 Eigenvalues --- 0.05716 0.06055 0.06346 0.06920 0.07524 Eigenvalues --- 0.08258 0.08732 0.09318 0.09612 0.12555 Eigenvalues --- 0.13553 0.14442 0.15487 0.15493 0.15647 Eigenvalues --- 0.15893 0.15989 0.15997 0.16007 0.16009 Eigenvalues --- 0.16032 0.16060 0.16267 0.17130 0.18102 Eigenvalues --- 0.18992 0.19424 0.20797 0.21735 0.21853 Eigenvalues --- 0.22386 0.22677 0.22825 0.23200 0.23879 Eigenvalues --- 0.24325 0.24733 0.24837 0.24883 0.24990 Eigenvalues --- 0.25064 0.25647 0.25899 0.26697 0.27367 Eigenvalues --- 0.28440 0.29512 0.29578 0.30364 0.32131 Eigenvalues --- 0.33043 0.33807 0.34317 0.34552 0.34617 Eigenvalues --- 0.34726 0.34881 0.35301 0.35373 0.35503 Eigenvalues --- 0.35506 0.35537 0.35562 0.35605 0.35808 Eigenvalues --- 0.35950 0.36165 0.36265 0.36961 0.37886 Eigenvalues --- 0.39018 0.39403 0.40211 0.41465 0.42373 Eigenvalues --- 0.43270 0.44288 0.45502 0.46001 0.46496 Eigenvalues --- 0.46980 0.47118 0.47297 0.48049 0.48160 Eigenvalues --- 0.48519 0.49099 0.49458 0.50409 0.52075 Eigenvalues --- 0.53235 0.53668 0.54218 0.56351 0.60014 Eigenvalues --- 0.62482 0.67951 1.25131 Eigenvalue 1 is 3.03D-06 Eigenvector: D5 D6 D7 D19 D17 1 -0.44148 -0.44067 -0.44025 -0.22466 -0.21918 D18 D76 D12 D13 D64 1 -0.21292 -0.13430 0.11980 0.11967 0.11823 Eigenvalue 2 is 7.93D-05 Eigenvector: D19 D18 D17 D16 D15 1 0.31047 0.30921 0.29797 0.28487 0.28361 D14 D73 D7 D6 D74 1 0.27237 -0.17457 -0.17251 -0.17221 -0.16521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 RFO step: Lambda=-2.05013647D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00008 0.99992 Iteration 1 RMS(Cart)= 0.04783205 RMS(Int)= 0.00063552 Iteration 2 RMS(Cart)= 0.00130334 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28402 -0.00128 -0.00725 -0.00009 -0.00735 3.27668 R2 3.24606 0.00013 0.00122 0.00001 0.00122 3.24728 R3 2.55788 0.00083 0.00313 -0.00005 0.00308 2.56096 R4 2.54181 -0.00097 -0.00226 0.00006 -0.00219 2.53961 R5 2.65395 -0.00031 -0.00167 0.00008 -0.00159 2.65236 R6 1.83808 0.00041 0.00178 0.00003 0.00181 1.83989 R7 2.55527 0.00083 -0.00001 0.00000 -0.00001 2.55526 R8 2.54034 -0.00007 0.00095 -0.00005 0.00090 2.54125 R9 2.73389 0.00079 0.00017 0.00012 0.00029 2.73418 R10 2.49274 0.00021 0.00158 0.00000 0.00158 2.49432 R11 2.57098 -0.00048 -0.00198 -0.00002 -0.00200 2.56898 R12 2.49680 -0.00006 -0.00102 0.00008 -0.00094 2.49586 R13 2.46009 0.00037 0.00140 -0.00001 0.00139 2.46148 R14 2.60271 0.00208 0.00433 -0.00001 0.00432 2.60703 R15 2.19073 0.00082 0.00073 0.00000 0.00073 2.19147 R16 2.04169 0.00027 0.00058 0.00000 0.00058 2.04227 R17 2.04229 -0.00009 -0.00041 0.00001 -0.00040 2.04189 R18 2.93080 0.00117 0.00507 -0.00001 0.00506 2.93586 R19 2.06025 0.00007 0.00054 -0.00002 0.00052 2.06077 R20 2.05877 0.00069 0.00178 -0.00001 0.00178 2.06054 R21 2.96120 -0.00124 -0.00567 -0.00003 -0.00570 2.95550 R22 2.88290 0.00040 0.00124 -0.00006 0.00118 2.88408 R23 2.89646 0.00096 0.00519 0.00001 0.00520 2.90166 R24 2.84759 -0.00027 -0.00093 -0.00003 -0.00096 2.84662 R25 2.06481 -0.00019 -0.00072 0.00001 -0.00071 2.06410 R26 2.06292 0.00010 0.00056 0.00000 0.00056 2.06348 R27 2.06550 -0.00037 -0.00109 0.00001 -0.00107 2.06443 R28 2.06281 0.00055 0.00131 0.00000 0.00131 2.06412 R29 2.58066 0.00041 0.00064 0.00003 0.00067 2.58133 R30 2.03976 0.00029 0.00065 0.00000 0.00065 2.04041 R31 2.78470 0.00109 0.00218 0.00006 0.00224 2.78694 R32 2.72046 -0.00303 -0.00739 0.00000 -0.00739 2.71308 R33 2.64095 0.00189 0.00475 0.00004 0.00480 2.64575 R34 2.64196 0.00171 0.00293 0.00001 0.00294 2.64490 R35 2.62184 -0.00175 -0.00345 -0.00001 -0.00346 2.61839 R36 2.04789 0.00058 0.00149 0.00000 0.00149 2.04938 R37 2.64710 -0.00115 -0.00243 -0.00003 -0.00245 2.64465 R38 2.04786 0.00014 0.00040 0.00000 0.00040 2.04827 R39 2.64773 -0.00179 -0.00412 -0.00004 -0.00416 2.64357 R40 2.62110 -0.00130 -0.00162 0.00002 -0.00160 2.61950 R41 2.04806 0.00015 0.00037 -0.00001 0.00037 2.04843 R42 2.04591 0.00062 0.00174 0.00000 0.00174 2.04765 R43 2.63393 0.00006 -0.00030 0.00000 -0.00029 2.63364 R44 2.63402 0.00074 0.00180 0.00002 0.00182 2.63584 R45 2.61509 0.00100 0.00295 -0.00002 0.00294 2.61803 R46 2.04404 0.00001 -0.00005 0.00000 -0.00005 2.04398 R47 2.61914 -0.00052 -0.00177 -0.00001 -0.00178 2.61736 R48 2.62673 0.00003 0.00074 0.00002 0.00076 2.62748 R49 2.04722 -0.00014 -0.00034 -0.00001 -0.00035 2.04687 R50 2.61822 -0.00059 -0.00242 0.00000 -0.00241 2.61581 R51 2.04736 0.00004 0.00001 0.00000 0.00001 2.04737 A1 1.56015 0.00107 0.00283 0.00000 0.00283 1.56298 A2 1.86695 -0.00096 -0.00427 -0.00001 -0.00428 1.86267 A3 1.91122 0.00028 0.00158 0.00001 0.00159 1.91281 A4 2.10264 0.00080 0.00834 -0.00004 0.00830 2.11094 A5 2.26851 -0.00108 -0.01109 0.00003 -0.01107 2.25744 A6 1.78753 0.00029 0.00023 0.00002 0.00026 1.78779 A7 1.78090 0.00166 0.00462 0.00001 0.00463 1.78553 A8 1.95949 -0.00012 -0.00134 0.00003 -0.00131 1.95819 A9 2.01242 -0.00112 -0.00279 -0.00002 -0.00281 2.00961 A10 2.12393 0.00023 -0.00140 0.00003 -0.00136 2.12257 A11 2.14682 0.00089 0.00418 -0.00001 0.00417 2.15098 A12 1.93263 -0.00111 -0.00360 -0.00002 -0.00362 1.92901 A13 2.14398 0.00042 0.00030 0.00003 0.00032 2.14430 A14 2.20657 0.00069 0.00329 -0.00001 0.00329 2.20985 A15 1.94606 0.00179 0.00856 -0.00002 0.00854 1.95460 A16 1.91862 -0.00157 -0.01626 -0.00004 -0.01630 1.90232 A17 1.84364 0.00057 0.01510 -0.00010 0.01500 1.85864 A18 1.93478 0.00010 -0.00429 0.00009 -0.00420 1.93058 A19 1.92184 -0.00124 -0.00399 0.00000 -0.00398 1.91786 A20 1.89623 0.00032 0.00142 0.00007 0.00150 1.89773 A21 1.90823 0.00088 0.00623 -0.00006 0.00617 1.91440 A22 1.92547 0.00030 0.00389 0.00005 0.00394 1.92942 A23 1.86969 -0.00078 -0.00087 -0.00001 -0.00088 1.86881 A24 1.92753 -0.00165 -0.01199 -0.00007 -0.01206 1.91547 A25 1.90619 0.00051 0.00157 0.00011 0.00167 1.90786 A26 1.92572 0.00079 0.00160 -0.00002 0.00158 1.92729 A27 1.94414 -0.00013 -0.00064 0.00003 -0.00061 1.94352 A28 1.92000 0.00083 0.00678 0.00006 0.00684 1.92685 A29 1.88628 -0.00029 -0.00138 -0.00004 -0.00142 1.88486 A30 1.92262 -0.00068 -0.00758 -0.00009 -0.00767 1.91495 A31 1.89805 0.00054 0.00466 0.00001 0.00468 1.90273 A32 1.89149 -0.00027 -0.00177 0.00003 -0.00173 1.88976 A33 1.93048 -0.00088 -0.00849 0.00005 -0.00844 1.92203 A34 1.92586 -0.00003 0.00034 -0.00003 0.00031 1.92617 A35 1.92087 0.00096 0.00766 0.00008 0.00773 1.92861 A36 1.90004 0.00021 -0.00096 -0.00006 -0.00102 1.89902 A37 1.89440 0.00006 0.00170 0.00001 0.00171 1.89611 A38 1.89139 -0.00032 -0.00018 -0.00005 -0.00022 1.89116 A39 1.98378 -0.00017 0.00081 0.00001 0.00082 1.98460 A40 2.14351 -0.00003 0.00144 0.00000 0.00145 2.14496 A41 2.15546 0.00022 -0.00190 -0.00002 -0.00192 2.15354 A42 1.92838 -0.00059 -0.00237 0.00001 -0.00236 1.92602 A43 2.11382 -0.00017 -0.00339 -0.00006 -0.00345 2.11036 A44 2.24077 0.00076 0.00576 0.00005 0.00581 2.24658 A45 1.99278 -0.00019 0.00015 -0.00005 0.00010 1.99288 A46 2.07957 0.00059 0.00213 0.00003 0.00216 2.08173 A47 2.21082 -0.00040 -0.00232 0.00003 -0.00230 2.20852 A48 2.11615 -0.00040 -0.00254 0.00001 -0.00253 2.11362 A49 2.08859 0.00063 0.00183 0.00002 0.00184 2.09044 A50 2.07835 -0.00022 0.00079 -0.00002 0.00077 2.07913 A51 2.10868 -0.00063 -0.00221 0.00000 -0.00222 2.10646 A52 2.09896 0.00050 0.00089 0.00003 0.00092 2.09987 A53 2.07527 0.00014 0.00146 -0.00003 0.00143 2.07670 A54 2.08834 0.00006 -0.00003 0.00000 -0.00002 2.08832 A55 2.10266 -0.00045 -0.00280 -0.00002 -0.00283 2.09984 A56 2.09206 0.00040 0.00290 0.00002 0.00292 2.09499 A57 2.09153 -0.00030 0.00039 -0.00002 0.00038 2.09191 A58 2.09759 -0.00109 -0.00400 -0.00001 -0.00401 2.09358 A59 2.09400 0.00138 0.00365 0.00003 0.00368 2.09768 A60 2.08896 -0.00010 -0.00038 -0.00002 -0.00040 2.08856 A61 2.09171 0.00043 0.00310 0.00004 0.00314 2.09484 A62 2.10251 -0.00032 -0.00271 -0.00002 -0.00274 2.09978 A63 2.10802 -0.00049 -0.00187 0.00001 -0.00186 2.10617 A64 2.08043 0.00083 0.00438 0.00003 0.00441 2.08484 A65 2.09473 -0.00035 -0.00252 -0.00004 -0.00256 2.09216 A66 2.10068 -0.00041 -0.00191 0.00001 -0.00191 2.09878 A67 2.13555 0.00083 0.00439 -0.00001 0.00438 2.13993 A68 2.04613 -0.00042 -0.00209 0.00000 -0.00209 2.04403 A69 2.09257 -0.00005 0.00057 -0.00001 0.00056 2.09312 A70 2.08746 0.00007 0.00093 0.00005 0.00098 2.08844 A71 2.10307 -0.00002 -0.00143 -0.00003 -0.00146 2.10160 A72 2.07040 -0.00005 -0.00076 -0.00003 -0.00079 2.06961 A73 2.07484 0.00005 0.00105 -0.00001 0.00104 2.07588 A74 2.13795 -0.00001 -0.00029 0.00004 -0.00025 2.13769 A75 2.06224 0.00012 0.00027 -0.00003 0.00025 2.06249 A76 2.10039 0.00006 0.00112 0.00008 0.00120 2.10160 A77 2.12054 -0.00018 -0.00139 -0.00005 -0.00144 2.11910 A78 2.08186 0.00001 -0.00044 0.00002 -0.00043 2.08144 A79 2.12023 -0.00020 -0.00146 -0.00005 -0.00152 2.11872 A80 2.08108 0.00019 0.00191 0.00003 0.00195 2.08303 A81 2.08482 -0.00002 -0.00070 0.00000 -0.00070 2.08412 A82 2.05275 -0.00033 -0.00134 0.00002 -0.00133 2.05143 A83 2.14552 0.00035 0.00209 -0.00001 0.00207 2.14759 A84 3.14152 -0.00011 -0.00060 -0.00002 -0.00061 3.14091 A85 3.13235 0.00057 0.01022 0.00000 0.01022 3.14258 D1 0.00195 0.00005 -0.00196 -0.00004 -0.00199 -0.00004 D2 3.11278 0.00049 0.01533 -0.00023 0.01510 3.12788 D3 0.00939 -0.00014 -0.00120 0.00001 -0.00119 0.00819 D4 -3.11141 -0.00003 -0.00090 -0.00009 -0.00098 -3.11240 D5 1.23227 -0.00030 0.01604 0.00086 0.01689 1.24916 D6 -0.89075 0.00099 0.02441 0.00094 0.02536 -0.86540 D7 -2.98732 0.00034 0.02078 0.00095 0.02172 -2.96560 D8 0.00799 -0.00032 -0.00244 -0.00001 -0.00245 0.00554 D9 3.11039 -0.00036 -0.02486 -0.00015 -0.02501 3.08538 D10 -0.01272 0.00060 0.00588 0.00006 0.00594 -0.00677 D11 3.12419 0.00042 0.01691 0.00005 0.01696 3.14115 D12 -3.11023 0.00059 0.03014 0.00022 0.03036 -3.07987 D13 0.02669 0.00041 0.04117 0.00020 0.04137 0.06806 D14 -1.65720 0.00029 0.06590 -0.00164 0.06426 -1.59294 D15 2.47303 0.00003 0.07700 -0.00170 0.07530 2.54833 D16 0.43031 0.00013 0.07531 -0.00171 0.07359 0.50391 D17 1.43617 0.00028 0.03903 -0.00181 0.03722 1.47339 D18 -0.71678 0.00003 0.05013 -0.00188 0.04826 -0.66852 D19 -2.75950 0.00012 0.04844 -0.00188 0.04656 -2.71294 D20 -0.00100 -0.00004 -0.00169 -0.00004 -0.00174 -0.00273 D21 3.13455 0.00009 -0.00254 -0.00004 -0.00258 3.13198 D22 -0.00627 0.00037 0.00505 0.00008 0.00513 -0.00114 D23 3.14145 0.00025 0.00594 0.00007 0.00601 -3.13572 D24 0.01112 -0.00056 -0.00635 -0.00008 -0.00643 0.00469 D25 -3.12559 -0.00037 -0.01788 -0.00006 -0.01794 3.13966 D26 -0.01276 0.00006 0.00457 0.00005 0.00462 -0.00814 D27 -3.12335 -0.00037 -0.01288 0.00025 -0.01263 -3.13599 D28 0.02050 -0.00018 -0.00559 -0.00005 -0.00564 0.01486 D29 -3.11488 -0.00042 -0.02207 -0.00012 -0.02219 -3.13707 D30 0.92518 0.00056 0.01851 -0.00095 0.01756 0.94274 D31 3.04696 0.00045 0.01969 -0.00097 0.01872 3.06568 D32 -1.11548 0.00070 0.01508 -0.00096 0.01412 -1.10136 D33 3.06891 -0.00012 0.00058 -0.00096 -0.00039 3.06852 D34 -1.09250 -0.00023 0.00176 -0.00098 0.00078 -1.09172 D35 1.02825 0.00002 -0.00285 -0.00098 -0.00382 1.02443 D36 -1.11540 -0.00046 -0.00298 -0.00082 -0.00380 -1.11920 D37 1.00637 -0.00057 -0.00180 -0.00083 -0.00264 1.00374 D38 3.12712 -0.00032 -0.00641 -0.00083 -0.00724 3.11989 D39 -1.03653 0.00056 -0.00165 -0.00034 -0.00199 -1.03852 D40 1.10057 0.00018 -0.00701 -0.00040 -0.00741 1.09316 D41 -3.12056 0.00015 -0.00612 -0.00035 -0.00647 -3.12702 D42 3.13512 0.00034 -0.00411 -0.00026 -0.00437 3.13075 D43 -1.01097 -0.00004 -0.00947 -0.00032 -0.00979 -1.02076 D44 1.05109 -0.00006 -0.00858 -0.00027 -0.00884 1.04224 D45 1.02597 0.00027 0.00069 -0.00034 0.00036 1.02633 D46 -3.12012 -0.00011 -0.00467 -0.00039 -0.00506 -3.12518 D47 -1.05806 -0.00013 -0.00377 -0.00035 -0.00412 -1.06218 D48 -0.02585 -0.00016 -0.00489 0.00036 -0.00452 -0.03037 D49 -3.12250 -0.00028 -0.01675 0.00032 -0.01643 -3.13893 D50 2.03907 0.00072 0.00287 0.00035 0.00322 2.04229 D51 -1.05758 0.00061 -0.00899 0.00030 -0.00869 -1.06627 D52 -2.12226 -0.00050 -0.00999 0.00032 -0.00967 -2.13193 D53 1.06427 -0.00062 -0.02185 0.00027 -0.02157 1.04270 D54 1.02708 0.00029 -0.02183 0.00007 -0.02176 1.00533 D55 3.13055 -0.00004 -0.02830 0.00001 -0.02829 3.10226 D56 -1.06611 0.00016 -0.02341 -0.00003 -0.02344 -1.08955 D57 -1.10851 -0.00020 -0.02475 0.00004 -0.02471 -1.13321 D58 0.99496 -0.00053 -0.03122 -0.00002 -0.03124 0.96372 D59 3.08149 -0.00033 -0.02633 -0.00006 -0.02639 3.05510 D60 3.10410 0.00020 -0.02095 0.00005 -0.02090 3.08320 D61 -1.07562 -0.00013 -0.02742 -0.00002 -0.02744 -1.10305 D62 1.01091 0.00007 -0.02253 -0.00005 -0.02258 0.98833 D63 2.36806 -0.00015 0.00023 0.00029 0.00052 2.36859 D64 -0.80731 0.00033 0.01924 0.00008 0.01932 -0.78799 D65 -1.76537 -0.00021 -0.00113 0.00031 -0.00083 -1.76619 D66 1.34244 0.00026 0.01788 0.00009 0.01797 1.36041 D67 0.30923 -0.00011 -0.00093 0.00029 -0.00064 0.30859 D68 -2.86615 0.00036 0.01808 0.00008 0.01816 -2.84799 D69 -0.01864 0.00022 0.00402 0.00002 0.00405 -0.01459 D70 3.11619 0.00048 0.02193 0.00010 0.02203 3.13822 D71 3.10024 0.00008 0.00354 0.00012 0.00366 3.10390 D72 -0.04812 0.00034 0.02145 0.00020 0.02165 -0.02647 D73 2.83484 0.00019 -0.00265 0.00102 -0.00163 2.83321 D74 -0.29258 -0.00006 -0.01503 0.00096 -0.01407 -0.30665 D75 -0.29969 -0.00008 -0.02138 0.00095 -0.02043 -0.32012 D76 2.85608 -0.00033 -0.03376 0.00088 -0.03287 2.82321 D77 -3.13231 -0.00037 -0.01927 -0.00004 -0.01930 3.13157 D78 -0.01681 -0.00016 -0.01233 0.00003 -0.01230 -0.02911 D79 -0.00481 -0.00011 -0.00695 0.00002 -0.00693 -0.01174 D80 3.11069 0.00009 -0.00002 0.00009 0.00008 3.11076 D81 3.13005 0.00033 0.01789 0.00002 0.01792 -3.13521 D82 -0.01347 0.00020 0.01386 0.00001 0.01387 0.00039 D83 0.00233 0.00009 0.00579 -0.00004 0.00575 0.00808 D84 -3.14120 -0.00005 0.00175 -0.00005 0.00170 -3.13950 D85 0.00493 0.00005 0.00234 0.00000 0.00234 0.00727 D86 3.13014 0.00023 0.00891 0.00005 0.00896 3.13910 D87 -3.11092 -0.00016 -0.00450 -0.00007 -0.00457 -3.11548 D88 0.01429 0.00002 0.00207 -0.00002 0.00206 0.01634 D89 3.12777 0.00022 0.01096 0.00003 0.01099 3.13876 D90 -0.00254 0.00004 0.00351 -0.00001 0.00350 0.00096 D91 0.00247 0.00004 0.00446 -0.00002 0.00444 0.00691 D92 -3.12785 -0.00013 -0.00299 -0.00006 -0.00305 -3.13090 D93 -3.13017 -0.00025 -0.01215 -0.00004 -0.01220 3.14082 D94 0.00742 -0.00007 -0.00534 -0.00001 -0.00535 0.00207 D95 0.00011 -0.00007 -0.00466 0.00000 -0.00467 -0.00456 D96 3.13770 0.00011 0.00215 0.00003 0.00218 3.13988 D97 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 D98 -3.13966 0.00014 0.00402 0.00004 0.00406 -3.13560 D99 -3.13758 -0.00018 -0.00688 0.00000 -0.00688 3.13872 D100 0.00596 -0.00005 -0.00283 0.00001 -0.00282 0.00314 D101 -3.08777 -0.00034 -0.02109 -0.00005 -0.02114 -3.10891 D102 0.03955 -0.00020 -0.01328 0.00002 -0.01327 0.02628 D103 0.01112 -0.00020 -0.00970 0.00000 -0.00970 0.00142 D104 3.13844 -0.00006 -0.00189 0.00006 -0.00183 3.13661 D105 -0.04482 0.00024 0.02152 -0.00008 0.02144 -0.02338 D106 3.08161 0.00035 0.02598 0.00006 0.02603 3.10764 D107 3.14039 0.00013 0.01001 -0.00013 0.00989 -3.13291 D108 -0.01637 0.00024 0.01447 0.00001 0.01448 -0.00189 D109 3.13904 0.00003 0.00065 0.00000 0.00065 3.13969 D110 -0.00053 0.00007 0.00052 -0.00002 0.00050 -0.00003 D111 0.01185 -0.00011 -0.00724 -0.00006 -0.00730 0.00455 D112 -3.12772 -0.00008 -0.00737 -0.00008 -0.00745 -3.13517 D113 3.13802 0.00006 0.00446 0.00000 0.00447 -3.14070 D114 -0.00750 0.00013 0.00751 0.00003 0.00754 0.00004 D115 -0.00560 0.00003 0.00459 0.00002 0.00461 -0.00099 D116 3.13206 0.00009 0.00764 0.00005 0.00769 3.13975 D117 0.00073 0.00001 -0.00016 -0.00001 -0.00017 0.00056 D118 3.13892 0.00008 0.00229 0.00004 0.00233 3.14125 D119 -3.13689 -0.00006 -0.00325 -0.00004 -0.00329 -3.14018 D120 0.00131 0.00001 -0.00080 0.00001 -0.00079 0.00051 D121 3.13722 -0.00003 -0.00524 0.00013 -0.00511 3.13211 D122 0.01053 -0.00014 -0.00962 -0.00001 -0.00963 0.00090 D123 -0.00105 -0.00010 -0.00763 0.00008 -0.00755 -0.00860 D124 -3.12774 -0.00021 -0.01201 -0.00006 -0.01207 -3.13981 Item Value Threshold Converged? Maximum Force 0.003026 0.000002 NO RMS Force 0.000594 0.000001 NO Maximum Displacement 0.265550 0.000006 NO RMS Displacement 0.048345 0.000004 NO Predicted change in Energy=-3.388156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992143 7.926379 6.673883 2 9 0 -2.014968 10.809737 2.835849 3 9 0 2.403035 9.479812 -0.007588 4 8 0 1.073118 8.395546 4.462345 5 7 0 1.118699 11.164070 5.088223 6 7 0 2.141666 10.901781 5.932702 7 7 0 2.715685 12.531466 4.473351 8 7 0 -0.509817 7.358939 6.485167 9 7 0 3.787948 4.284440 11.982667 10 6 0 3.070517 11.746240 5.524832 11 6 0 1.481545 12.130856 4.226785 12 6 0 -0.106102 10.395684 5.141843 13 6 0 -0.065618 9.169234 4.189043 14 6 0 -1.364530 8.316949 4.369254 15 6 0 -1.369979 7.100927 3.431705 16 6 0 -1.497363 7.857900 5.797811 17 6 0 -2.208269 7.236675 8.038694 18 6 0 -0.889607 7.009032 7.764449 19 6 0 2.997713 4.747527 11.271385 20 6 0 0.111115 6.432364 8.681507 21 6 0 -0.107681 6.401704 10.064035 22 6 0 0.833120 5.847170 10.916822 23 6 0 2.018315 5.320025 10.391466 24 6 0 2.252766 5.353665 9.012748 25 6 0 1.302671 5.906983 8.168563 26 6 0 0.057525 9.654085 2.747166 27 6 0 1.182841 9.330582 1.991321 28 6 0 1.305697 9.806595 0.696078 29 6 0 0.342719 10.606166 0.103019 30 6 0 -0.785589 10.935337 0.845845 31 6 0 -0.906655 10.458322 2.139632 32 1 0 4.036271 11.802176 6.006648 33 1 0 0.823813 12.506638 3.456266 34 1 0 0.915768 7.957864 5.317697 35 1 0 -2.220720 8.952603 4.132722 36 1 0 -2.756507 7.022943 8.944005 37 1 0 -1.011197 6.829119 10.484849 38 1 0 0.658440 5.828762 11.986391 39 1 0 3.172388 4.946041 8.608824 40 1 0 1.478355 5.929745 7.099573 41 1 0 1.958519 8.713026 2.423605 42 1 0 0.473934 10.961290 -0.911823 43 1 0 -1.570898 11.557583 0.433647 44 1 0 -0.944860 11.047001 4.893864 45 1 0 -0.216233 10.060361 6.173534 46 1 0 -0.488085 6.482995 3.612744 47 1 0 -2.264181 6.496044 3.598916 48 1 0 -1.362540 7.422625 2.387894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898890 0.000000 3 F 8.727150 5.419648 0.000000 4 O 4.651598 4.243829 4.787966 0.000000 5 N 5.467721 3.875385 5.518472 2.838754 0.000000 6 N 5.979829 5.184264 6.113703 3.095959 1.352185 7 N 7.656922 5.293850 5.430393 4.450167 2.190481 8 N 2.553339 5.243187 7.425542 2.769846 4.368356 9 N 9.349681 12.645854 13.140628 8.990368 10.098889 10 C 7.257237 5.828364 6.015804 4.042973 2.083061 11 C 6.609069 3.988191 5.080069 3.764949 1.344770 12 C 4.095588 3.022056 5.800968 2.419262 1.446868 13 C 4.035302 2.884848 4.878772 1.403570 2.488072 14 C 2.848330 2.998065 5.890971 2.440691 3.845703 15 C 3.718132 3.811341 5.632358 2.950759 5.044471 16 C 1.733942 4.213606 7.179580 2.946168 4.275284 17 C 1.718388 6.314565 9.541407 4.990066 5.932826 18 C 2.539983 6.324784 8.794931 4.083944 5.334774 19 C 8.192710 11.534107 12.245955 7.960850 9.106822 20 C 3.986584 7.606139 9.488952 4.751932 6.026272 21 C 4.705091 8.678431 10.826635 6.062064 6.995916 22 C 6.079332 9.901555 11.619099 6.943492 7.894527 23 C 6.761523 10.173085 11.206791 6.745865 7.942705 24 C 6.292711 9.280967 9.920390 5.599176 7.102733 25 C 4.975687 7.967532 8.990292 4.470088 6.095843 26 C 5.263511 2.374578 3.622218 2.357370 2.981055 27 C 6.428737 3.623135 2.346653 2.644295 3.599527 28 C 7.598736 4.075749 1.343906 4.028638 4.600940 29 C 7.840843 3.615036 2.350704 4.942070 5.075988 30 C 6.920169 2.342491 3.607523 4.794206 4.655792 31 C 5.596377 1.355201 4.064736 3.683687 3.646138 32 H 8.053918 6.903362 6.650705 4.771821 3.124566 33 H 6.774463 3.364977 4.863529 4.239744 2.133713 34 H 4.136665 4.783510 5.734715 0.973628 3.220807 35 H 2.847056 2.274458 6.228903 3.356834 4.117679 36 H 2.454624 7.224906 10.620175 6.052714 6.858076 37 H 4.433011 8.681018 11.347881 6.562668 7.242364 38 H 6.778606 10.755912 12.658172 7.960628 8.732816 39 H 7.115326 9.727222 9.766757 5.787858 7.434794 40 H 4.914581 7.361859 7.998109 3.633092 5.618989 41 H 6.572117 4.511623 2.587713 2.245259 3.716598 42 H 8.875095 4.501405 2.594966 5.985295 6.037996 43 H 7.358405 2.554809 4.505992 5.763655 5.390163 44 H 4.134986 2.331706 6.139114 3.359860 2.075995 45 H 3.536934 3.864861 6.738240 2.713338 2.044044 46 H 4.210016 4.653562 5.517816 2.610944 5.164422 47 H 3.468603 4.387747 6.610042 3.935884 5.954190 48 H 4.612925 3.478340 4.914256 3.344003 5.238963 6 7 8 9 10 6 N 0.000000 7 N 2.261653 0.000000 8 N 4.459519 6.419214 0.000000 9 N 9.116003 11.205044 7.625342 0.000000 10 C 1.319936 1.359447 5.743644 9.894281 0.000000 11 C 2.203756 1.320752 5.642429 11.271177 2.087507 12 C 2.435991 3.601517 3.345045 9.965330 3.472979 13 C 3.303661 4.372766 2.957476 9.972550 4.273246 14 C 4.628081 5.866953 2.474955 10.038586 5.724074 15 C 5.747445 6.875204 3.182778 10.375730 6.758558 16 C 4.746150 6.430100 1.302562 8.885751 6.004934 17 C 6.065488 8.061750 2.305024 7.760492 7.383851 18 C 5.262833 7.370667 1.379579 6.862673 6.568074 19 C 8.192020 10.338400 6.483065 1.159674 9.055946 20 C 5.626255 7.854387 2.463333 5.387980 6.852731 21 C 6.509851 8.763625 3.726434 4.831136 7.698660 22 C 7.218229 9.473235 4.871190 3.508441 8.299309 23 C 7.145053 9.354961 5.080138 2.595372 8.129422 24 C 6.346701 8.505365 4.247547 3.510049 7.327980 25 C 5.536334 7.715891 2.868295 4.832870 6.649174 26 C 4.006000 4.280754 4.422920 11.315636 4.601158 27 C 4.350000 4.330790 5.191062 11.492482 4.678079 28 C 5.414842 4.866291 6.542222 12.807922 5.494878 29 C 6.108094 5.332687 7.211318 13.890999 6.175492 30 C 5.869077 5.288227 6.683459 13.754289 6.117191 31 C 4.886339 4.781790 5.352320 12.531619 5.379238 32 H 2.098977 2.151002 6.374814 9.606811 1.080721 33 H 3.231879 2.148083 6.119773 12.210248 3.147197 34 H 3.247723 4.987029 1.937521 8.134205 4.363214 35 H 5.105843 6.106749 3.316768 10.932404 6.143253 36 H 6.935808 8.959657 3.347596 7.717691 8.243451 37 H 6.873803 9.085402 4.065655 5.634771 8.089514 38 H 8.036332 10.276394 5.828356 3.489808 9.087706 39 H 6.610208 8.651554 4.887805 3.492770 7.467536 40 H 5.150020 7.211847 2.524464 5.646756 6.232688 41 H 4.139801 4.399459 4.941914 10.692747 4.478228 42 H 7.045027 6.040779 8.286142 14.893988 6.984906 43 H 6.667295 5.970130 7.441465 14.662732 6.891914 44 H 3.259896 3.972412 4.040211 10.880387 4.124355 45 H 2.515090 4.194416 2.735140 9.118155 3.750430 46 H 5.641229 6.898463 3.003092 9.652653 6.634868 47 H 6.653463 7.873375 3.486090 10.573870 7.728694 48 H 6.078623 6.861582 4.185551 11.332934 6.941615 11 12 13 14 15 11 C 0.000000 12 C 2.523643 0.000000 13 C 3.341608 1.553592 0.000000 14 C 4.760916 2.549838 1.563981 0.000000 15 C 5.836396 3.921400 2.559845 1.535493 0.000000 16 C 5.440603 2.967533 2.521433 1.506368 2.487508 17 C 7.217921 4.773907 4.810982 3.917101 4.684604 18 C 6.661119 4.354463 4.257811 3.669270 4.360261 19 C 10.316913 8.894190 8.893540 8.911192 9.277705 20 C 7.361755 5.318299 5.263452 4.932009 5.495548 21 C 8.332004 6.338758 6.494345 6.138270 6.787497 22 C 9.201182 7.410904 7.556907 7.334856 7.902691 23 C 9.202110 7.604867 7.591392 7.529424 7.942948 24 C 8.332499 6.780126 6.572792 6.589986 6.879335 25 C 7.369274 5.594114 5.324573 5.230358 5.568338 26 C 3.217375 2.512214 1.526189 2.537980 3.004159 27 C 3.595561 3.566736 2.532719 3.629203 3.682792 28 C 4.230722 4.701599 3.806250 4.779266 4.686526 29 C 4.541702 5.063151 4.350529 5.133807 5.128370 30 C 4.242631 4.382754 3.848955 4.427815 4.661639 31 C 3.585677 3.107746 2.563041 3.125115 3.627151 32 H 3.130905 4.459300 5.202073 6.632987 7.613121 33 H 1.080520 2.856928 3.530767 4.814134 5.833955 34 H 4.350179 2.649171 1.924681 2.495645 3.084793 35 H 4.880256 2.751803 2.166694 1.092276 2.154969 36 H 8.142728 5.732056 5.870018 4.953827 5.684541 37 H 8.572371 6.487472 6.782878 6.303886 7.067493 38 H 10.030223 8.263724 8.513616 8.264639 8.883442 39 H 8.583867 7.243415 6.917695 7.065451 7.216592 40 H 6.834230 5.127165 4.620533 4.608186 4.789356 41 H 3.893652 3.805629 2.724340 3.871057 3.833278 42 H 5.365488 6.107637 5.433361 6.185650 6.096609 43 H 4.902443 5.065842 4.698200 5.102284 5.374988 44 H 2.739923 1.090515 2.189942 2.811498 4.229673 45 H 3.310473 1.090393 2.180596 2.759256 4.196070 46 H 6.012888 4.218198 2.779654 2.168836 1.091949 47 H 6.795277 4.716474 3.511107 2.172209 1.092448 48 H 5.799809 4.242871 2.824321 2.173846 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431638 0.000000 18 C 2.226569 1.365980 0.000000 19 C 7.735641 6.614257 5.703005 0.000000 20 C 3.596534 2.537651 1.474784 4.228308 0.000000 21 C 4.717244 3.035071 2.503668 3.719875 1.400070 22 C 5.973145 4.411847 3.775602 2.453649 2.420821 23 C 6.316840 5.203182 4.267315 1.435699 2.792610 24 C 5.538094 4.939164 3.764704 2.454341 2.420739 25 C 4.155326 3.756548 2.486746 3.720888 1.399622 26 C 3.866574 6.243233 5.750347 10.265541 6.752685 27 C 4.882792 7.242569 6.558479 10.507985 7.369319 28 C 6.138587 8.536185 7.912496 11.844586 8.750974 29 C 6.585555 8.990882 8.553099 12.888175 9.542784 30 C 5.873603 8.212259 7.955738 12.700168 9.081765 31 C 4.526965 6.846324 6.598217 11.456273 7.748570 32 H 6.798679 7.997955 7.094249 8.863641 7.169142 33 H 5.699251 7.613454 7.191656 11.225227 8.044121 34 H 2.462459 4.205181 3.185319 7.077228 3.780189 35 H 2.119939 4.266284 4.328830 9.791589 5.699167 36 H 3.490148 1.079738 2.208362 6.610995 2.939549 37 H 4.823181 2.753681 2.729053 4.585087 2.160797 38 H 6.860278 5.077850 4.649117 2.674415 3.403845 39 H 6.179587 5.875673 4.633434 2.675659 3.403796 40 H 3.777203 4.022588 2.685920 4.594573 2.150461 41 H 4.905062 7.146395 6.288086 9.751324 6.911993 42 H 7.650898 10.058764 9.631058 13.907224 10.614838 43 H 6.516696 8.770019 8.654139 13.590645 9.855163 44 H 3.360467 5.099484 4.954644 9.792856 6.062689 45 H 2.575518 3.926860 3.506430 8.033912 4.422607 46 H 2.771918 4.807921 4.204115 8.591706 5.104308 47 H 2.697741 4.501476 4.416364 9.466341 5.610599 48 H 3.440230 5.716763 5.413138 10.251067 6.539254 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407717 1.399489 0.000000 24 C 2.788423 2.425787 1.398915 0.000000 25 C 2.413847 2.788724 2.407896 1.386177 0.000000 26 C 8.008860 9.046404 9.003560 7.910133 6.706915 27 C 8.684037 9.587546 9.345856 8.140089 7.063549 28 C 10.067251 10.971052 10.706899 9.481167 8.428821 29 C 10.821377 11.824841 11.687731 10.517619 9.383860 30 C 10.295068 11.398870 11.424206 10.348187 9.125096 31 C 8.938159 10.066211 10.151371 9.125743 7.870440 32 H 7.924633 8.356559 8.081897 7.334904 6.848339 33 H 9.044363 10.000425 10.058392 9.169592 8.123454 34 H 5.098706 5.984318 5.823825 4.714108 3.533163 35 H 6.793562 8.061864 8.386711 7.535190 6.162638 36 H 2.942224 4.261440 5.272002 5.280533 4.280608 37 H 1.084486 2.133619 3.385858 3.872661 3.401397 38 H 2.147244 1.083896 2.156817 3.407366 3.872591 39 H 3.872396 3.407501 2.156284 1.083982 2.147808 40 H 3.395039 3.872278 3.391146 2.142853 1.083569 41 H 8.245457 9.034068 8.660418 7.401938 6.427173 42 H 11.899477 12.891861 12.726874 11.537192 10.425269 43 H 11.021273 12.177236 12.286079 11.256553 10.000781 44 H 7.000737 8.153249 8.473623 7.720369 6.495755 45 H 5.341681 6.430467 6.727180 6.025785 4.851573 46 H 6.463008 7.449792 7.320219 6.160170 4.928903 47 H 6.815949 7.972832 8.115512 7.142647 5.826758 48 H 7.844749 8.946820 8.939143 7.825581 6.543444 26 27 28 29 30 26 C 0.000000 27 C 1.393662 0.000000 28 C 2.405859 1.385401 0.000000 29 C 2.824767 2.428704 1.385049 0.000000 30 C 2.442841 2.786049 2.381169 1.390404 0.000000 31 C 1.394825 2.379030 2.720863 2.393864 1.384227 32 H 5.573952 5.511233 6.296073 7.065805 7.115872 33 H 3.037611 3.516006 3.891156 3.884265 3.445789 34 H 3.197089 3.608388 4.992917 5.876628 5.635373 35 H 2.757216 4.038898 4.997544 5.054107 4.098097 36 H 7.296746 8.317661 9.606172 10.030341 9.207147 37 H 8.306283 9.122015 10.490634 11.130210 10.479615 38 H 10.017858 10.603734 11.988047 12.811628 12.339939 39 H 8.138003 8.183756 9.472121 10.601546 10.573604 40 H 5.901942 6.143881 7.487625 8.491782 8.324092 41 H 2.145708 1.081630 2.146257 3.402927 3.867573 42 H 3.907734 3.404409 2.147206 1.083160 2.162514 43 H 3.409903 3.868973 3.377814 2.162507 1.083424 44 H 2.748327 3.987225 4.921892 4.980401 4.052690 45 H 3.461214 4.469999 5.690624 6.120579 5.428998 46 H 3.332076 3.678283 4.771888 5.478042 5.250485 47 H 4.011112 4.743515 5.668355 5.992523 5.428901 48 H 2.669284 3.205704 3.957909 4.273581 3.879425 31 32 33 34 35 31 C 0.000000 32 H 6.418121 0.000000 33 H 2.987247 4.161803 0.000000 34 H 4.435495 4.999093 4.915763 0.000000 35 H 2.822476 7.126121 4.728418 3.497317 0.000000 36 H 7.843678 8.809709 8.544290 5.244978 5.211439 37 H 9.100808 8.382274 9.219678 5.629096 6.806001 38 H 10.992772 9.102128 10.834409 7.005053 8.929057 39 H 9.427316 7.384050 9.446020 4.999493 8.073020 40 H 7.127223 6.497912 7.547028 2.757690 5.623436 41 H 3.366886 5.167020 4.092119 3.167549 4.521561 42 H 3.386794 7.827042 4.646582 6.929842 6.061635 43 H 2.135410 7.909394 3.971344 6.557090 4.570705 44 H 2.816700 5.159481 2.706554 3.631024 2.567811 45 H 4.111864 4.598430 3.801251 2.536608 3.067573 46 H 4.260105 7.382023 6.166834 2.655731 3.061269 47 H 4.435318 8.581836 6.758943 3.899128 2.514264 48 H 3.079760 7.837283 5.636378 3.749789 2.474214 36 37 38 39 40 36 H 0.000000 37 H 2.336209 0.000000 38 H 4.726949 2.458258 0.000000 39 H 6.291079 4.956595 4.301986 0.000000 40 H 4.746690 4.297305 4.956152 2.472906 0.000000 41 H 8.222133 8.794997 10.072540 7.343064 5.462773 42 H 11.094308 12.213296 13.883113 11.580484 9.513558 43 H 9.715700 11.121974 13.086453 11.534504 9.241487 44 H 5.989887 7.003859 8.950114 8.244657 6.076465 45 H 4.832640 5.446130 7.242983 6.600732 4.559733 46 H 5.818903 6.900672 8.477057 6.381388 4.041157 47 H 5.393513 7.006924 8.907116 7.553673 5.155761 48 H 6.714573 8.126277 9.937601 8.086966 5.700816 41 42 43 44 45 41 H 0.000000 42 H 4.287629 0.000000 43 H 4.950578 2.519363 0.000000 44 H 4.469813 5.977150 4.532787 0.000000 45 H 4.539474 7.175674 6.084661 1.772544 0.000000 46 H 3.517522 6.438347 6.085276 4.762359 4.407845 47 H 4.911982 6.912486 6.009888 4.912098 4.850475 48 H 3.563123 5.175222 4.578250 4.426109 4.754234 46 47 48 46 H 0.000000 47 H 1.776198 0.000000 48 H 1.774214 1.771464 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321629 0.0729839 0.0655254 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5329520252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4904986520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.006107 0.011337 -0.020404 Rot= 1.000000 -0.000571 0.000352 0.000483 Ang= -0.09 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3003 2530. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3658 3563. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356214 A.U. after 11 cycles NFock= 11 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 -0.000011191 -0.000000307 0.000014513 2 9 -0.000011345 0.000005772 0.000009121 3 9 -0.000021312 0.000006017 0.000011043 4 8 -0.000026165 0.000003912 -0.000001214 5 7 -0.000021527 -0.000032716 0.000014634 6 7 0.000000696 -0.000018564 0.000001075 7 7 -0.000028444 0.000007777 -0.000002013 8 7 0.000006380 -0.000009162 0.000000815 9 7 0.000001229 -0.000003801 -0.000001221 10 6 -0.000005626 -0.000002086 -0.000011486 11 6 0.000035958 0.000018924 -0.000008420 12 6 0.000036341 0.000032938 -0.000003879 13 6 0.000025261 -0.000018362 0.000025367 14 6 0.000002819 -0.000002060 -0.000016040 15 6 -0.000014131 -0.000008998 -0.000003721 16 6 0.000007389 0.000003487 -0.000001219 17 6 0.000008447 0.000001224 0.000001898 18 6 -0.000008861 -0.000003755 0.000011142 19 6 0.000000450 -0.000001956 0.000001166 20 6 -0.000010040 0.000005611 0.000000634 21 6 0.000002279 0.000000795 -0.000015661 22 6 -0.000014282 0.000004893 0.000000330 23 6 0.000014851 -0.000011188 0.000012060 24 6 -0.000012492 0.000004396 -0.000019983 25 6 -0.000000477 -0.000001079 0.000001101 26 6 0.000002676 0.000015805 -0.000012326 27 6 -0.000006330 0.000000659 -0.000000589 28 6 0.000028265 -0.000006724 -0.000024292 29 6 -0.000013210 0.000005726 0.000013112 30 6 0.000003779 0.000001421 -0.000006499 31 6 0.000013817 -0.000010759 -0.000011305 32 1 -0.000000290 -0.000005562 -0.000000363 33 1 0.000005172 -0.000002668 0.000003047 34 1 0.000007185 0.000011248 0.000002627 35 1 -0.000000010 -0.000000477 0.000000396 36 1 0.000002110 -0.000001839 -0.000000203 37 1 0.000001845 0.000001058 -0.000001783 38 1 0.000003279 -0.000001301 0.000000266 39 1 0.000001768 -0.000002942 0.000000876 40 1 -0.000003054 0.000000271 -0.000000953 41 1 -0.000001992 0.000001837 0.000003849 42 1 0.000005681 -0.000000408 -0.000000939 43 1 -0.000001704 0.000001624 0.000005533 44 1 -0.000011019 -0.000009102 0.000005048 45 1 0.000001774 0.000005008 0.000001126 46 1 0.000001619 0.000006051 0.000000588 47 1 0.000000830 0.000003471 0.000000301 48 1 0.000001603 0.000005891 0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036341 RMS 0.000010884 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 0.000035714 RMS 0.000006267 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 DE= -3.38D-04 DEPred=-3.39D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4090D-02 6.4126D-01 Trust test= 9.96D-01 RLast= 2.14D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00018 0.00053 0.00301 0.00338 0.00375 Eigenvalues --- 0.00754 0.01032 0.01242 0.01428 0.01566 Eigenvalues --- 0.01816 0.01844 0.01964 0.01985 0.02049 Eigenvalues --- 0.02125 0.02147 0.02156 0.02169 0.02200 Eigenvalues --- 0.02203 0.02227 0.02231 0.02233 0.02247 Eigenvalues --- 0.02262 0.02276 0.02286 0.02348 0.02472 Eigenvalues --- 0.02504 0.02724 0.03021 0.03918 0.04269 Eigenvalues --- 0.04297 0.04658 0.05044 0.05345 0.05609 Eigenvalues --- 0.05626 0.05911 0.06292 0.06794 0.07500 Eigenvalues --- 0.07749 0.08240 0.09185 0.09357 0.12565 Eigenvalues --- 0.13432 0.13876 0.14959 0.15557 0.15630 Eigenvalues --- 0.15896 0.15970 0.15998 0.16006 0.16010 Eigenvalues --- 0.16030 0.16048 0.16137 0.16808 0.18043 Eigenvalues --- 0.18598 0.19464 0.20637 0.21245 0.21854 Eigenvalues --- 0.21893 0.22505 0.22813 0.23195 0.23436 Eigenvalues --- 0.24344 0.24451 0.24597 0.24806 0.24904 Eigenvalues --- 0.25061 0.25622 0.25702 0.25825 0.26845 Eigenvalues --- 0.28474 0.29267 0.29948 0.30322 0.31425 Eigenvalues --- 0.32958 0.33095 0.34253 0.34477 0.34574 Eigenvalues --- 0.34639 0.34908 0.34955 0.35354 0.35404 Eigenvalues --- 0.35499 0.35524 0.35565 0.35600 0.35817 Eigenvalues --- 0.35910 0.36110 0.36359 0.36481 0.37426 Eigenvalues --- 0.38171 0.39161 0.40603 0.41396 0.42491 Eigenvalues --- 0.43375 0.44280 0.45499 0.45983 0.46340 Eigenvalues --- 0.46821 0.47194 0.47242 0.47997 0.48127 Eigenvalues --- 0.48492 0.48771 0.49262 0.49922 0.50832 Eigenvalues --- 0.53079 0.53678 0.54161 0.55902 0.59908 Eigenvalues --- 0.63019 0.66753 1.23373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 RFO step: Lambda=-2.32604140D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01741 0.00010 0.98249 Iteration 1 RMS(Cart)= 0.00126381 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27668 0.00002 0.00009 0.00002 0.00011 3.27679 R2 3.24728 0.00000 -0.00001 0.00001 0.00000 3.24728 R3 2.56096 0.00001 0.00005 0.00001 0.00006 2.56101 R4 2.53961 -0.00002 -0.00006 -0.00003 -0.00009 2.53952 R5 2.65236 -0.00002 -0.00008 -0.00002 -0.00009 2.65227 R6 1.83989 0.00000 -0.00003 -0.00003 -0.00006 1.83983 R7 2.55526 -0.00001 0.00000 0.00000 0.00000 2.55526 R8 2.54125 0.00002 0.00005 0.00002 0.00007 2.54132 R9 2.73418 -0.00004 -0.00012 -0.00001 -0.00013 2.73406 R10 2.49432 0.00000 0.00000 -0.00001 0.00000 2.49431 R11 2.56898 0.00000 0.00002 0.00001 0.00002 2.56901 R12 2.49586 -0.00003 -0.00008 -0.00002 -0.00010 2.49576 R13 2.46148 0.00000 0.00001 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00001 0.00001 0.00002 2.60704 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19148 R16 2.04227 0.00000 0.00000 0.00000 -0.00001 2.04226 R17 2.04189 -0.00001 -0.00001 0.00000 -0.00001 2.04187 R18 2.93586 0.00000 0.00001 0.00003 0.00004 2.93590 R19 2.06077 0.00000 0.00002 -0.00001 0.00001 2.06079 R20 2.06054 0.00000 0.00001 0.00000 0.00001 2.06055 R21 2.95550 0.00001 0.00003 0.00001 0.00004 2.95554 R22 2.88408 0.00002 0.00006 0.00001 0.00008 2.88416 R23 2.90166 0.00000 -0.00001 0.00001 0.00000 2.90166 R24 2.84662 0.00001 0.00003 0.00000 0.00003 2.84665 R25 2.06410 0.00000 -0.00001 0.00000 -0.00002 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06443 0.00000 -0.00001 -0.00001 -0.00002 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00001 2.06412 R29 2.58133 -0.00001 -0.00003 0.00000 -0.00003 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78694 -0.00002 -0.00006 0.00001 -0.00005 2.78689 R32 2.71308 0.00000 0.00000 -0.00002 -0.00002 2.71306 R33 2.64575 -0.00001 -0.00004 0.00001 -0.00003 2.64572 R34 2.64490 -0.00001 -0.00001 0.00001 0.00001 2.64491 R35 2.61839 0.00000 0.00001 -0.00001 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64465 0.00001 0.00003 0.00001 0.00003 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64357 0.00001 0.00004 0.00000 0.00004 2.64360 R40 2.61950 0.00000 -0.00002 -0.00001 -0.00003 2.61947 R41 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00001 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63584 0.00000 -0.00002 0.00000 -0.00003 2.63581 R45 2.61803 0.00001 0.00002 0.00001 0.00003 2.61806 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61736 0.00000 0.00001 0.00001 0.00002 2.61738 R48 2.62748 0.00000 -0.00002 0.00000 -0.00002 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61581 0.00000 0.00000 -0.00001 -0.00001 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 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-1.06218 0.00000 0.00034 -0.00007 0.00027 -1.06191 D48 -0.03037 0.00000 -0.00036 0.00000 -0.00036 -0.03073 D49 -3.13893 0.00000 -0.00031 -0.00001 -0.00032 -3.13925 D50 2.04229 -0.00001 -0.00034 0.00001 -0.00033 2.04196 D51 -1.06627 -0.00001 -0.00029 0.00000 -0.00029 -1.06656 D52 -2.13193 0.00000 -0.00031 0.00000 -0.00031 -2.13224 D53 1.04270 0.00000 -0.00027 -0.00001 -0.00028 1.04242 D54 1.00533 0.00000 -0.00007 -0.00002 -0.00009 1.00524 D55 3.10226 0.00000 -0.00001 -0.00002 -0.00002 3.10224 D56 -1.08955 0.00000 0.00003 -0.00002 0.00001 -1.08954 D57 -1.13321 0.00000 -0.00004 -0.00001 -0.00005 -1.13326 D58 0.96372 0.00000 0.00002 -0.00001 0.00001 0.96373 D59 3.05510 0.00000 0.00006 -0.00001 0.00005 3.05515 D60 3.08320 0.00000 -0.00004 0.00001 -0.00003 3.08316 D61 -1.10305 0.00000 0.00002 0.00001 0.00003 -1.10303 D62 0.98833 0.00000 0.00005 0.00001 0.00006 0.98839 D63 2.36859 0.00000 -0.00029 0.00031 0.00002 2.36861 D64 -0.78799 0.00000 -0.00008 0.00032 0.00024 -0.78775 D65 -1.76619 0.00000 -0.00030 0.00029 -0.00001 -1.76620 D66 1.36041 0.00000 -0.00009 0.00030 0.00021 1.36062 D67 0.30859 0.00000 -0.00029 0.00029 0.00001 0.30860 D68 -2.84799 0.00000 -0.00008 0.00030 0.00022 -2.84777 D69 -0.01459 0.00000 -0.00002 0.00001 -0.00001 -0.01460 D70 3.13822 0.00000 -0.00010 0.00005 -0.00004 3.13818 D71 3.10390 0.00000 -0.00012 0.00000 -0.00012 3.10378 D72 -0.02647 0.00000 -0.00019 0.00004 -0.00015 -0.02662 D73 2.83321 -0.00001 -0.00101 -0.00012 -0.00113 2.83208 D74 -0.30665 0.00000 -0.00094 -0.00015 -0.00110 -0.30775 D75 -0.32012 0.00000 -0.00093 -0.00016 -0.00109 -0.32121 D76 2.82321 0.00000 -0.00087 -0.00019 -0.00106 2.82214 D77 3.13157 0.00000 0.00004 -0.00006 -0.00002 3.13155 D78 -0.02911 0.00000 -0.00003 -0.00004 -0.00007 -0.02918 D79 -0.01174 0.00000 -0.00002 -0.00003 -0.00005 -0.01179 D80 3.11076 0.00000 -0.00009 -0.00001 -0.00010 3.11066 D81 -3.13521 0.00000 -0.00002 0.00005 0.00002 -3.13519 D82 0.00039 0.00000 -0.00001 0.00004 0.00003 0.00043 D83 0.00808 0.00000 0.00004 0.00002 0.00005 0.00813 D84 -3.13950 0.00000 0.00005 0.00001 0.00006 -3.13944 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13910 0.00000 -0.00005 0.00002 -0.00003 3.13907 D87 -3.11548 0.00000 0.00007 0.00000 0.00007 -3.11542 D88 0.01634 0.00000 0.00002 0.00001 0.00003 0.01637 D89 3.13876 0.00000 -0.00003 0.00003 0.00000 3.13876 D90 0.00096 0.00000 0.00001 0.00001 0.00002 0.00097 D91 0.00691 0.00000 0.00002 0.00002 0.00004 0.00694 D92 -3.13090 0.00000 0.00006 0.00000 0.00006 -3.13084 D93 3.14082 0.00000 0.00004 -0.00004 0.00001 3.14083 D94 0.00207 0.00000 0.00001 -0.00002 -0.00001 0.00206 D95 -0.00456 0.00000 0.00000 -0.00002 -0.00001 -0.00458 D96 3.13988 0.00000 -0.00003 0.00000 -0.00003 3.13985 D97 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00004 D98 -3.13560 0.00000 -0.00004 0.00001 -0.00003 -3.13563 D99 3.13872 0.00000 0.00000 -0.00001 -0.00001 3.13871 D100 0.00314 0.00000 -0.00001 -0.00001 -0.00002 0.00312 D101 -3.10891 0.00000 0.00005 -0.00001 0.00003 -3.10888 D102 0.02628 0.00000 -0.00002 -0.00001 -0.00003 0.02625 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13661 0.00000 -0.00006 0.00000 -0.00006 3.13655 D105 -0.02338 0.00000 0.00008 0.00001 0.00009 -0.02329 D106 3.10764 0.00000 -0.00006 0.00001 -0.00005 3.10759 D107 -3.13291 0.00000 0.00013 0.00000 0.00013 -3.13278 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00002 -0.00191 D109 3.13969 0.00000 0.00000 0.00001 0.00001 3.13969 D110 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 D111 0.00455 0.00000 0.00006 0.00001 0.00007 0.00461 D112 -3.13517 0.00000 0.00008 0.00001 0.00008 -3.13508 D113 -3.14070 0.00000 0.00000 0.00000 -0.00001 -3.14071 D114 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D115 -0.00099 0.00000 -0.00002 0.00000 -0.00002 -0.00102 D116 3.13975 0.00000 -0.00005 0.00000 -0.00005 3.13971 D117 0.00056 0.00000 0.00001 -0.00001 0.00000 0.00056 D118 3.14125 0.00000 -0.00004 0.00000 -0.00004 3.14121 D119 -3.14018 0.00000 0.00004 -0.00001 0.00003 -3.14015 D120 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00050 D121 3.13211 0.00000 -0.00013 0.00000 -0.00013 3.13199 D122 0.00090 0.00000 0.00001 0.00001 0.00002 0.00092 D123 -0.00860 0.00000 -0.00008 -0.00001 -0.00009 -0.00868 D124 -3.13981 0.00000 0.00006 0.00000 0.00006 -3.13975 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007126 0.000006 NO RMS Displacement 0.001264 0.000004 NO Predicted change in Energy=-8.599674D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992203 7.925741 6.673518 2 9 0 -2.014867 10.809479 2.836405 3 9 0 2.403418 9.481289 -0.007395 4 8 0 1.073232 8.394671 4.461934 5 7 0 1.118777 11.163690 5.087891 6 7 0 2.143104 10.900505 5.930443 7 7 0 2.714280 12.532662 4.472694 8 7 0 -0.509783 7.358396 6.485073 9 7 0 3.787489 4.285005 11.983494 10 6 0 3.070999 11.745944 5.522436 11 6 0 1.479994 12.131924 4.227340 12 6 0 -0.105608 10.394818 5.142216 13 6 0 -0.065359 9.168628 4.189038 14 6 0 -1.364363 8.316400 4.369036 15 6 0 -1.369782 7.100546 3.431267 16 6 0 -1.497286 7.857239 5.797564 17 6 0 -2.208409 7.236255 8.038485 18 6 0 -0.889730 7.008662 7.764365 19 6 0 2.997255 4.747909 11.272079 20 6 0 0.110907 6.432220 8.681613 21 6 0 -0.107477 6.402971 10.064222 22 6 0 0.833234 5.848610 10.917221 23 6 0 2.017944 5.320231 10.391964 24 6 0 2.251979 5.352505 9.013122 25 6 0 1.301981 5.905663 8.168747 26 6 0 0.057757 9.654064 2.747314 27 6 0 1.183164 9.331048 1.991398 28 6 0 1.306041 9.807594 0.696338 29 6 0 0.342947 10.607277 0.103594 30 6 0 -0.785448 10.935970 0.846475 31 6 0 -0.906502 10.458387 2.140050 32 1 0 4.037458 11.801484 6.002877 33 1 0 0.820956 12.508585 3.458376 34 1 0 0.916428 7.957652 5.317691 35 1 0 -2.220533 8.952094 4.132574 36 1 0 -2.756665 7.022491 8.943777 37 1 0 -1.010576 6.831407 10.484895 38 1 0 0.658908 5.831306 11.986868 39 1 0 3.171238 4.943949 8.609299 40 1 0 1.477320 5.927412 7.099677 41 1 0 1.958917 8.713483 2.423543 42 1 0 0.474233 10.962839 -0.911090 43 1 0 -1.570834 11.558294 0.434546 44 1 0 -0.944879 11.045783 4.895024 45 1 0 -0.214934 10.059155 6.173885 46 1 0 -0.487865 6.482636 3.612261 47 1 0 -2.263993 6.495639 3.598280 48 1 0 -1.362228 7.422499 2.387533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898426 0.000000 3 F 8.727374 5.419643 0.000000 4 O 4.651748 4.243819 4.788010 0.000000 5 N 5.467969 3.874839 5.517491 2.839253 0.000000 6 N 5.981034 5.183636 6.110634 3.095213 1.352186 7 N 7.657108 5.292601 5.429430 4.451530 2.190475 8 N 2.553390 5.242902 7.426005 2.769999 4.368591 9 N 9.349600 12.645368 13.141477 8.990573 10.098895 10 C 7.258193 5.827329 6.012766 4.043114 2.083032 11 C 6.608806 3.987181 5.080508 3.766636 1.344806 12 C 4.095566 3.022247 5.800710 2.419304 1.446801 13 C 4.035322 2.884890 4.878798 1.403521 2.488049 14 C 2.848353 2.997926 5.891205 2.440621 3.845751 15 C 3.718252 3.811322 5.632882 2.950483 5.044449 16 C 1.734003 4.213322 7.179873 2.946236 4.275517 17 C 1.718389 6.314034 9.541767 4.990272 5.933037 18 C 2.539955 6.324312 8.795394 4.084151 5.334967 19 C 8.192618 11.533629 12.246798 7.961081 9.106872 20 C 3.986520 7.605641 9.489535 4.752154 6.026396 21 C 4.705034 8.677372 10.826731 6.061895 6.995143 22 C 6.079264 9.900580 11.619339 6.943396 7.893839 23 C 6.761442 10.172604 11.207571 6.746104 7.942777 24 C 6.292594 9.280969 9.921669 5.599780 7.103623 25 C 4.975585 7.967608 8.991527 4.470789 6.096892 26 C 5.263501 2.374592 3.622209 2.357368 2.980442 27 C 6.428905 3.623147 2.346650 2.644321 3.598748 28 C 7.598879 4.075793 1.343857 4.028680 4.599978 29 C 7.840776 3.615028 2.350683 4.942072 5.074911 30 C 6.919948 2.342497 3.607501 4.794209 4.654840 31 C 5.596140 1.355230 4.064703 3.683669 3.645405 32 H 8.055264 6.902264 6.646560 4.771531 3.124528 33 H 6.773462 3.363882 4.866238 4.242058 2.133719 34 H 4.137232 4.783533 5.734906 0.973598 3.220626 35 H 2.846976 2.274254 6.228990 3.356797 4.117618 36 H 2.454671 7.224371 10.620528 6.052925 6.858312 37 H 4.432945 8.679462 11.347483 6.562173 7.240889 38 H 6.778566 10.754639 12.658121 7.960348 8.731649 39 H 7.115218 9.727611 9.768541 5.788760 7.436268 40 H 4.914425 7.362434 7.999886 3.634328 5.620894 41 H 6.572398 4.511608 2.587773 2.245243 3.715924 42 H 8.875046 4.501429 2.594882 5.985289 6.036850 43 H 7.358024 2.554764 4.505990 5.763632 5.389187 44 H 4.133914 2.332086 6.139417 3.359871 2.076001 45 H 3.537557 3.865426 6.737798 2.713052 2.044057 46 H 4.210173 4.653521 5.518455 2.610526 5.164402 47 H 3.468800 4.387680 6.610577 3.935644 5.954223 48 H 4.612998 3.478369 4.914710 3.343610 5.238685 6 7 8 9 10 6 N 0.000000 7 N 2.261683 0.000000 8 N 4.460040 6.420068 0.000000 9 N 9.116374 11.206594 7.625281 0.000000 10 C 1.319934 1.359460 5.744497 9.895668 0.000000 11 C 2.203785 1.320701 5.642973 11.271939 2.087475 12 C 2.435924 3.601445 3.344619 9.964391 3.472887 13 C 3.302908 4.373052 2.957402 9.972349 4.272851 14 C 4.627950 5.867107 2.475013 10.038610 5.724033 15 C 5.746820 6.875465 3.183052 10.376189 6.758199 16 C 4.746743 6.430564 1.302564 8.885686 6.005577 17 C 6.066815 8.062237 2.305067 7.760396 7.385117 18 C 5.263820 7.371469 1.379587 6.862634 6.569282 19 C 8.192502 10.339927 6.483008 1.159681 9.057391 20 C 5.627107 7.855441 2.463300 5.387968 6.854066 21 C 6.510074 8.763596 3.726258 4.831164 7.699215 22 C 7.218404 9.473479 4.871045 3.508479 8.299991 23 C 7.145649 9.356378 5.080091 2.595371 8.130869 24 C 6.347840 8.507871 4.247584 3.510050 7.330195 25 C 5.537684 7.718324 2.868394 4.832864 6.651412 26 C 4.004323 4.280231 4.423012 11.315685 4.599663 27 C 4.347500 4.330298 5.191390 11.492912 4.675882 28 C 5.412114 4.865182 6.542571 12.808452 5.492130 29 C 6.105630 5.330981 7.211494 13.891293 6.172737 30 C 5.867232 5.286491 6.683473 13.754282 6.114970 31 C 4.884941 4.780576 5.352248 12.531464 5.377626 32 H 2.098949 2.151019 6.375809 9.608731 1.080718 33 H 3.231889 2.148044 6.120147 12.210865 3.147166 34 H 3.246626 4.987686 1.938032 8.134141 4.362941 35 H 5.105876 6.106433 3.316743 10.932291 6.143096 36 H 6.937357 8.960123 3.347616 7.717491 8.244893 37 H 6.873594 9.084351 4.065352 5.634837 8.089372 38 H 8.036162 10.275969 5.828173 3.489852 9.087905 39 H 6.611648 8.654991 4.887925 3.492731 7.470335 40 H 5.151896 7.215292 2.524685 5.646773 6.235609 41 H 4.137068 4.399513 4.942344 10.693351 4.476123 42 H 7.042414 6.038815 8.286346 14.894343 6.981884 43 H 6.665651 5.968101 7.441361 14.662557 6.889735 44 H 3.260190 3.972231 4.039107 10.878871 4.124458 45 H 2.515448 4.194352 2.734569 9.116565 3.750601 46 H 5.640349 6.899050 3.003412 9.653278 6.634508 47 H 6.653145 7.873592 3.486427 10.574457 7.728533 48 H 6.077507 6.861456 4.185762 11.333399 6.940698 11 12 13 14 15 11 C 0.000000 12 C 2.523623 0.000000 13 C 3.342261 1.553612 0.000000 14 C 4.761163 2.549920 1.564002 0.000000 15 C 5.836928 3.921442 2.559824 1.535494 0.000000 16 C 5.440840 2.967416 2.521410 1.506383 2.487611 17 C 7.217806 4.773538 4.810922 3.917139 4.684888 18 C 6.661378 4.353913 4.257699 3.669293 4.360577 19 C 10.317660 8.893287 8.893359 8.911220 9.278160 20 C 7.362172 5.317555 5.263290 4.932025 5.495929 21 C 8.331277 6.337270 6.493721 6.138087 6.787940 22 C 9.200698 7.409460 7.556350 7.334721 7.903172 23 C 9.202779 7.603996 7.591218 7.529455 7.943394 24 C 8.334279 6.779901 6.573024 6.590155 6.879674 25 C 7.371073 5.594078 5.324908 5.230569 5.568643 26 C 3.217612 2.512162 1.526229 2.538061 3.004349 27 C 3.596172 3.566538 2.532748 3.629403 3.683190 28 C 4.230927 4.701427 3.806307 4.779480 4.687000 29 C 4.541223 5.063008 4.350550 5.133910 5.128743 30 C 4.241790 4.382741 3.848994 4.427836 4.661874 31 C 3.585090 3.107809 2.563075 3.125081 3.627253 32 H 3.130870 4.459197 5.201447 6.632867 7.612505 33 H 1.080513 2.856895 3.531959 4.814493 5.834976 34 H 4.350980 2.648608 1.924637 2.496128 3.085447 35 H 4.879980 2.752042 2.166760 1.092267 2.154957 36 H 8.142504 5.731715 5.869972 4.953883 5.684831 37 H 8.570614 6.485452 6.781876 6.303499 7.067895 38 H 10.029071 8.261924 8.512839 8.264423 8.883967 39 H 8.586551 7.243642 6.918249 7.065757 7.216910 40 H 6.837127 5.127868 4.621381 4.608560 4.789517 41 H 3.894713 3.805303 2.724302 3.871280 3.833706 42 H 5.364865 6.107486 5.433385 6.185776 6.097029 43 H 4.901213 5.065839 4.698210 5.102228 5.375154 44 H 2.739620 1.090521 2.189905 2.811079 4.229423 45 H 3.310316 1.090396 2.180602 2.759685 4.196307 46 H 6.013755 4.218062 2.779521 2.168790 1.091947 47 H 6.795651 4.716562 3.511104 2.172227 1.092438 48 H 5.800155 4.242882 2.824226 2.173803 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431675 0.000000 18 C 2.226546 1.365962 0.000000 19 C 7.735576 6.614146 5.702957 0.000000 20 C 3.596484 2.537580 1.474756 4.228288 0.000000 21 C 4.717079 3.035109 2.503623 3.719881 1.400056 22 C 5.973005 4.411832 3.775556 2.453662 2.420805 23 C 6.316784 5.203082 4.267277 1.435690 2.792599 24 C 5.538095 4.938977 3.764650 2.454355 2.420717 25 C 4.155364 3.756365 2.486711 3.720889 1.399625 26 C 3.866622 6.243221 5.750364 10.265605 6.752704 27 C 4.883014 7.242802 6.558773 10.508431 7.369661 28 C 6.138814 8.536408 7.912802 11.845122 8.751349 29 C 6.585626 8.990868 8.553183 12.888468 9.542922 30 C 5.873550 8.212047 7.955615 12.700164 9.081663 31 C 4.526855 6.846068 6.598015 11.456127 7.748367 32 H 6.799457 7.999742 7.095855 8.865632 7.170943 33 H 5.699216 7.612616 7.191463 11.225788 8.044165 34 H 2.463002 4.205680 3.185750 7.077219 3.780447 35 H 2.119903 4.266192 4.328726 9.791477 5.699047 36 H 3.490199 1.079737 2.208314 6.610773 2.939409 37 H 4.822892 2.753838 2.728976 4.585121 2.160765 38 H 6.860106 5.077905 4.649084 2.674423 3.403838 39 H 6.179662 5.875465 4.633402 2.675650 3.403792 40 H 3.777302 4.022316 2.685860 4.594602 2.150450 41 H 4.905355 7.146774 6.288527 9.751949 6.912506 42 H 7.650993 10.058773 9.631170 13.907574 10.615012 43 H 6.516532 8.769631 8.653861 13.590472 9.854898 44 H 3.359546 5.098075 4.953232 9.791347 6.061181 45 H 2.575748 3.926759 3.505778 8.032377 4.421485 46 H 2.772006 4.808292 4.204541 8.592331 5.104841 47 H 2.697896 4.501891 4.416792 9.466915 5.611100 48 H 3.440284 5.716990 5.413394 10.251521 6.539589 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407729 1.399506 0.000000 24 C 2.788427 2.425809 1.398935 0.000000 25 C 2.413859 2.788742 2.407909 1.386164 0.000000 26 C 8.008374 9.046006 9.003617 7.910650 6.707500 27 C 8.683886 9.587498 9.346283 8.140994 7.064490 28 C 10.067112 10.971031 10.707399 9.482168 8.429827 29 C 10.820961 11.824543 11.687987 10.518400 9.384648 30 C 10.294396 11.398301 11.424180 10.348680 9.125625 31 C 8.937413 10.065558 10.151213 9.126071 7.870825 32 H 7.925841 8.357902 8.083883 7.337496 6.850878 33 H 9.043103 9.999489 10.058820 9.171287 8.125119 34 H 5.098527 5.984121 5.823879 4.714520 3.533813 35 H 6.793194 8.061546 8.386601 7.535261 6.162755 36 H 2.942346 4.261438 5.271796 5.280169 4.280256 37 H 1.084487 2.133643 3.385886 3.872665 3.401392 38 H 2.147258 1.083898 2.156825 3.407387 3.872611 39 H 3.872405 3.407518 2.156286 1.083987 2.147813 40 H 3.395036 3.872298 3.391179 2.142869 1.083572 41 H 8.245509 9.034224 8.661026 7.403014 6.428280 42 H 11.899087 12.891593 12.727180 11.538034 10.426105 43 H 11.020410 12.176474 12.285884 11.256896 10.001159 44 H 6.998397 8.151021 8.472109 7.719590 6.495113 45 H 5.339846 6.428575 6.725722 6.024906 4.850980 46 H 6.463656 7.450485 7.320836 6.160621 4.929302 47 H 6.816711 7.973603 8.116077 7.142918 5.826955 48 H 7.845088 8.947220 8.939576 7.825970 6.543794 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405886 1.385415 0.000000 29 C 2.824748 2.428689 1.385060 0.000000 30 C 2.442839 2.786047 2.381198 1.390391 0.000000 31 C 1.394812 2.379011 2.720879 2.393834 1.384223 32 H 5.572085 5.508359 6.292503 7.062371 7.113229 33 H 3.039140 3.518517 3.893522 3.885618 3.446111 34 H 3.197182 3.608544 4.993094 5.876751 5.635471 35 H 2.757229 4.038984 4.997632 5.054082 4.098009 36 H 7.296732 8.317887 9.606384 10.030310 9.206916 37 H 8.305353 9.121414 10.490007 11.129269 10.478419 38 H 10.017197 10.603417 11.987732 12.811009 12.339049 39 H 8.138908 8.185089 9.473592 10.602808 10.574550 40 H 5.903064 6.145387 7.489185 8.493122 8.325161 41 H 2.145677 1.081632 2.146290 3.402937 3.867574 42 H 3.907719 3.404375 2.147167 1.083164 2.162535 43 H 3.409882 3.868969 3.377854 2.162526 1.083422 44 H 2.748603 3.987471 4.922267 4.980821 4.053174 45 H 3.461192 4.469677 5.690357 6.120466 5.429143 46 H 3.332235 3.678720 4.772426 5.478472 5.250744 47 H 4.011274 4.743891 5.668814 5.992874 5.429094 48 H 2.669397 3.206009 3.958342 4.273968 3.879692 31 32 33 34 35 31 C 0.000000 32 H 6.416236 0.000000 33 H 2.987542 4.161773 0.000000 34 H 4.435556 4.998535 4.917027 0.000000 35 H 2.822366 7.125974 4.727984 3.497706 0.000000 36 H 7.843417 8.811797 8.543197 5.245440 5.211379 37 H 9.099575 8.382887 9.217203 5.628656 6.805387 38 H 10.991825 9.103064 10.832705 7.004683 8.928630 39 H 9.428052 7.387121 9.448785 5.000125 8.073257 40 H 7.128131 6.500923 7.549948 2.758976 5.623746 41 H 3.366850 5.164079 4.094951 3.167673 4.521672 42 H 3.386792 7.823225 4.647772 6.929965 6.061635 43 H 2.135387 7.906857 3.970801 6.557150 4.570537 44 H 2.817160 5.159662 2.705905 3.630381 2.567519 45 H 4.112114 4.598673 3.800890 2.535619 3.068381 46 H 4.260195 7.381310 6.168367 2.656352 3.061223 47 H 4.435380 8.581513 6.759586 3.899863 2.514265 48 H 3.079862 7.835995 5.637487 3.750265 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336747 0.000000 38 H 4.727100 2.458313 0.000000 39 H 6.290648 4.956605 4.301997 0.000000 40 H 4.746213 4.297271 4.956175 2.472956 0.000000 41 H 8.222506 8.794629 10.072445 7.344568 5.464463 42 H 11.094298 12.212366 13.882510 11.581826 9.514942 43 H 9.715283 11.120561 13.085347 11.535311 9.242406 44 H 5.988476 7.000853 8.947467 8.244431 6.076617 45 H 4.832600 5.443915 7.240793 6.600207 4.559837 46 H 5.819275 6.901302 8.477816 6.381769 4.041324 47 H 5.393944 7.007800 8.908035 7.553792 5.155588 48 H 6.714819 8.126520 9.938014 8.087391 5.701107 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469885 5.977602 4.533250 0.000000 45 H 4.538890 7.175547 6.084891 1.772496 0.000000 46 H 3.518021 6.438832 6.085475 4.762001 4.407709 47 H 4.912413 6.912900 6.010006 4.911763 4.850879 48 H 3.563416 5.175665 4.578480 4.426045 4.754440 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774208 1.771486 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321936 0.0729821 0.0655220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5460544205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5036005247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.001512 -0.000035 -0.000163 Rot= 1.000000 -0.000002 0.000025 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 7.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 7 cycles NFock= 7 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 0.000004187 -0.000000150 0.000001928 2 9 0.000002547 -0.000000466 0.000000417 3 9 0.000006955 -0.000002129 -0.000005358 4 8 0.000009819 0.000009277 -0.000008894 5 7 -0.000001845 -0.000003847 -0.000001636 6 7 0.000002897 0.000003130 -0.000005961 7 7 0.000010736 0.000002197 0.000004866 8 7 -0.000005237 -0.000002920 0.000003296 9 7 -0.000012834 0.000001294 -0.000010872 10 6 0.000007312 0.000000081 -0.000000128 11 6 -0.000010675 -0.000009546 0.000008083 12 6 -0.000002273 -0.000003891 -0.000003677 13 6 -0.000006043 0.000008723 0.000000926 14 6 0.000006515 -0.000001564 -0.000002956 15 6 -0.000000096 0.000003262 0.000002238 16 6 -0.000004340 0.000003520 0.000002143 17 6 0.000000945 0.000001491 -0.000002587 18 6 0.000002450 -0.000001545 0.000003069 19 6 0.000019653 -0.000006845 0.000011602 20 6 0.000001091 -0.000000298 -0.000000571 21 6 -0.000000780 -0.000000024 -0.000009563 22 6 0.000003130 -0.000003149 0.000000065 23 6 -0.000005726 -0.000002502 0.000001179 24 6 0.000000781 -0.000002788 -0.000002146 25 6 -0.000007665 0.000003774 -0.000000235 26 6 0.000000675 -0.000003238 0.000000674 27 6 0.000001543 -0.000000386 -0.000002601 28 6 -0.000014544 0.000003898 0.000011023 29 6 0.000004316 -0.000000143 -0.000003376 30 6 0.000000958 0.000000550 0.000000151 31 6 -0.000005979 0.000002846 0.000006045 32 1 0.000002605 -0.000000958 -0.000000709 33 1 0.000002302 0.000000292 -0.000001014 34 1 -0.000007225 -0.000008570 0.000005797 35 1 -0.000000099 0.000004227 -0.000002410 36 1 -0.000000071 0.000000919 0.000000022 37 1 0.000000864 -0.000000420 -0.000000136 38 1 0.000001730 -0.000001550 -0.000001258 39 1 -0.000001575 -0.000001647 -0.000000075 40 1 -0.000001509 -0.000000891 -0.000000476 41 1 -0.000000918 0.000000005 -0.000000880 42 1 -0.000001121 0.000001425 0.000000914 43 1 -0.000000009 0.000002144 0.000001176 44 1 0.000000484 0.000002192 -0.000001730 45 1 0.000002131 0.000001729 0.000001255 46 1 -0.000001760 0.000000451 -0.000000580 47 1 -0.000003056 0.000000090 0.000000898 48 1 -0.000001242 0.000001952 0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019653 RMS 0.000004625 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 0.000015859 RMS 0.000002475 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 DE= -7.96D-08 DEPred=-8.60D-08 R= 9.25D-01 Trust test= 9.25D-01 RLast= 5.61D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00104 0.00241 0.00315 0.00337 0.00481 Eigenvalues --- 0.00824 0.00977 0.01284 0.01459 0.01633 Eigenvalues --- 0.01816 0.01929 0.01952 0.02029 0.02077 Eigenvalues --- 0.02121 0.02150 0.02162 0.02174 0.02195 Eigenvalues --- 0.02203 0.02227 0.02236 0.02246 0.02248 Eigenvalues --- 0.02267 0.02272 0.02278 0.02333 0.02493 Eigenvalues --- 0.02510 0.02757 0.03102 0.03785 0.04260 Eigenvalues --- 0.04445 0.04649 0.05034 0.05331 0.05598 Eigenvalues --- 0.05612 0.05914 0.06379 0.07013 0.07452 Eigenvalues --- 0.07717 0.08249 0.09332 0.09384 0.12524 Eigenvalues --- 0.13645 0.14188 0.14768 0.15603 0.15680 Eigenvalues --- 0.15908 0.15957 0.15997 0.16006 0.16010 Eigenvalues --- 0.16026 0.16047 0.16125 0.17150 0.18132 Eigenvalues --- 0.18380 0.18875 0.20800 0.21235 0.21867 Eigenvalues --- 0.22228 0.22381 0.22851 0.23068 0.23389 Eigenvalues --- 0.24240 0.24463 0.24705 0.24843 0.24873 Eigenvalues --- 0.25057 0.25455 0.25710 0.25773 0.26509 Eigenvalues --- 0.28694 0.29313 0.29813 0.30287 0.31458 Eigenvalues --- 0.32339 0.33255 0.34270 0.34515 0.34583 Eigenvalues --- 0.34688 0.34773 0.34926 0.35396 0.35492 Eigenvalues --- 0.35499 0.35522 0.35563 0.35592 0.35834 Eigenvalues --- 0.35950 0.36187 0.36341 0.36435 0.38187 Eigenvalues --- 0.38323 0.39010 0.40647 0.41222 0.42082 Eigenvalues --- 0.42818 0.44129 0.45628 0.45901 0.46132 Eigenvalues --- 0.46912 0.47128 0.47258 0.48010 0.48107 Eigenvalues --- 0.48549 0.49197 0.49606 0.49995 0.51395 Eigenvalues --- 0.53012 0.53668 0.54256 0.55637 0.59873 Eigenvalues --- 0.61854 0.67667 1.24454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 RFO step: Lambda=-2.99851178D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02968 0.02008 0.00009 0.95015 Iteration 1 RMS(Cart)= 0.00022268 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 3.27679 0.00000 -0.00002 0.00000 -0.00002 3.27677 R2 3.24728 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56101 0.00000 -0.00001 0.00000 -0.00001 2.56101 R4 2.53952 0.00001 0.00003 0.00000 0.00003 2.53955 R5 2.65227 0.00000 0.00002 0.00000 0.00001 2.65228 R6 1.83983 0.00001 0.00003 0.00000 0.00003 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54132 -0.00001 -0.00002 0.00000 -0.00002 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73406 R10 2.49431 0.00000 0.00001 0.00000 0.00001 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49576 0.00001 0.00002 0.00000 0.00002 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60704 R15 2.19148 -0.00002 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93590 -0.00001 -0.00003 0.00000 -0.00003 2.93587 R19 2.06079 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95554 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88416 -0.00001 -0.00001 0.00000 -0.00001 2.88414 R23 2.90166 0.00000 -0.00001 0.00000 -0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00001 0.00000 0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71306 0.00001 0.00002 0.00000 0.00002 2.71308 R33 2.64572 -0.00001 -0.00001 0.00000 -0.00001 2.64571 R34 2.64491 -0.00001 -0.00001 0.00000 -0.00001 2.64490 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61806 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 -0.00001 0.00000 -0.00001 2.61738 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 2.61580 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86270 -0.00001 -0.00002 0.00000 -0.00002 1.86268 A3 1.91281 -0.00001 -0.00001 0.00000 -0.00001 1.91281 A4 2.11093 0.00001 0.00005 0.00000 0.00005 2.11098 A5 2.25745 0.00000 -0.00004 0.00000 -0.00004 2.25742 A6 1.78775 0.00001 0.00001 0.00000 0.00001 1.78776 A7 1.78553 0.00000 -0.00001 0.00000 0.00000 1.78552 A8 1.95814 0.00000 0.00001 0.00000 0.00001 1.95816 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00001 0.00000 0.00001 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92902 0.00000 0.00001 0.00000 0.00001 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20988 0.00000 -0.00002 0.00000 -0.00002 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90240 0.00000 -0.00004 0.00000 -0.00003 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91784 0.00000 0.00002 0.00000 0.00002 1.91785 A20 1.89764 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91447 0.00000 -0.00002 0.00000 -0.00002 1.91445 A22 1.92936 0.00000 0.00001 0.00000 0.00001 1.92937 A23 1.86881 0.00000 0.00001 0.00000 0.00001 1.86882 A24 1.91552 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90775 0.00000 0.00001 0.00000 0.00001 1.90776 A26 1.92733 0.00000 -0.00002 0.00000 -0.00002 1.92731 A27 1.94348 0.00000 0.00002 0.00000 0.00002 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88493 0.00000 -0.00003 0.00000 -0.00003 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88971 0.00000 0.00002 0.00000 0.00002 1.88973 A33 1.92197 0.00000 0.00002 0.00000 0.00002 1.92199 A34 1.92621 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A36 1.89908 0.00000 -0.00001 0.00000 -0.00001 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00001 1.89121 A39 1.98459 0.00000 0.00000 0.00000 -0.00001 1.98459 A40 2.14490 0.00000 0.00005 0.00000 0.00005 2.14496 A41 2.15360 0.00000 -0.00005 0.00000 -0.00005 2.15355 A42 1.92600 0.00000 0.00001 0.00000 0.00000 1.92600 A43 2.11044 0.00000 -0.00001 0.00000 -0.00001 2.11042 A44 2.24652 0.00000 0.00001 0.00000 0.00001 2.24653 A45 1.99295 0.00000 -0.00001 0.00000 -0.00001 1.99293 A46 2.08171 0.00000 -0.00001 0.00000 -0.00001 2.08170 A47 2.20848 0.00000 0.00002 0.00000 0.00002 2.20850 A48 2.11361 0.00000 0.00001 0.00000 0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A51 2.10645 0.00000 0.00001 0.00000 0.00001 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07674 0.00000 -0.00001 0.00000 -0.00001 2.07672 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A58 2.09359 0.00000 0.00001 0.00000 0.00001 2.09360 A59 2.09767 0.00000 -0.00001 0.00000 -0.00001 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00001 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00001 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 -0.00001 0.00000 -0.00001 2.13993 A68 2.04402 0.00000 0.00001 0.00000 0.00001 2.04403 A69 2.09315 0.00000 -0.00001 0.00000 -0.00001 2.09314 A70 2.08839 0.00000 0.00001 0.00000 0.00001 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06965 0.00000 -0.00001 0.00000 -0.00001 2.06964 A73 2.07590 0.00000 -0.00001 0.00000 -0.00001 2.07589 A74 2.13764 0.00000 0.00002 0.00000 0.00002 2.13766 A75 2.06253 0.00000 -0.00001 0.00000 -0.00001 2.06252 A76 2.10151 0.00000 0.00001 0.00000 0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08141 0.00000 0.00001 0.00000 0.00001 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00001 0.00000 0.00001 2.05141 A83 2.14762 0.00000 -0.00001 0.00000 -0.00001 2.14761 A84 3.14096 0.00000 -0.00003 0.00000 -0.00003 3.14093 A85 3.14251 0.00000 0.00007 0.00000 0.00007 3.14258 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.12810 0.00000 0.00000 0.00000 0.00000 3.12810 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11230 0.00000 -0.00001 0.00000 -0.00001 -3.11231 D5 1.24789 0.00000 0.00042 0.00000 0.00042 1.24831 D6 -0.86674 0.00000 0.00041 0.00000 0.00041 -0.86633 D7 -2.96696 0.00000 0.00042 0.00000 0.00042 -2.96654 D8 0.00557 0.00000 -0.00001 0.00000 -0.00001 0.00555 D9 3.08541 0.00000 0.00011 0.00001 0.00011 3.08552 D10 -0.00684 0.00000 0.00001 0.00000 0.00001 -0.00683 D11 3.14113 0.00000 -0.00002 0.00000 -0.00003 3.14110 D12 -3.07995 0.00000 -0.00013 -0.00001 -0.00013 -3.08008 D13 0.06802 0.00000 -0.00016 -0.00001 -0.00017 0.06785 D14 -1.59152 0.00000 0.00017 -0.00001 0.00016 -1.59135 D15 2.54979 0.00000 0.00020 -0.00001 0.00019 2.54998 D16 0.50538 0.00000 0.00020 -0.00001 0.00019 0.50556 D17 1.47483 0.00000 0.00032 0.00000 0.00032 1.47516 D18 -0.66704 0.00000 0.00035 0.00000 0.00035 -0.66670 D19 -2.71146 0.00000 0.00035 0.00000 0.00035 -2.71111 D20 -0.00270 0.00000 0.00001 0.00000 0.00001 -0.00269 D21 3.13201 0.00000 0.00000 0.00000 0.00001 3.13202 D22 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00121 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00477 0.00000 0.00000 0.00000 0.00000 0.00477 D25 3.13969 0.00000 0.00003 0.00000 0.00004 3.13972 D26 -0.00817 0.00000 -0.00002 0.00000 -0.00002 -0.00819 D27 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D28 0.01489 0.00000 0.00002 0.00000 0.00002 0.01491 D29 -3.13701 0.00000 0.00006 0.00000 0.00006 -3.13695 D30 0.94360 0.00000 0.00007 0.00000 0.00007 0.94367 D31 3.06655 0.00000 0.00007 0.00000 0.00008 3.06663 D32 -1.10048 0.00000 0.00006 0.00000 0.00006 -1.10041 D33 3.06945 0.00000 0.00002 0.00000 0.00002 3.06947 D34 -1.09079 0.00000 0.00003 0.00001 0.00003 -1.09076 D35 1.02537 0.00000 0.00002 0.00000 0.00002 1.02539 D36 -1.11845 0.00000 0.00005 0.00000 0.00005 -1.11840 D37 1.00450 0.00000 0.00005 0.00000 0.00006 1.00455 D38 3.12065 0.00000 0.00004 0.00000 0.00005 3.12070 D39 -1.03823 0.00000 0.00005 0.00000 0.00004 -1.03819 D40 1.09350 0.00000 0.00005 0.00000 0.00004 1.09354 D41 -3.12674 0.00000 0.00006 0.00000 0.00006 -3.12669 D42 3.13094 0.00000 0.00006 -0.00001 0.00005 3.13099 D43 -1.02051 0.00000 0.00006 -0.00001 0.00005 -1.02046 D44 1.04243 0.00000 0.00007 -0.00001 0.00006 1.04250 D45 1.02661 0.00000 0.00005 0.00000 0.00005 1.02665 D46 -3.12485 0.00000 0.00005 0.00000 0.00005 -3.12480 D47 -1.06191 0.00000 0.00006 0.00000 0.00006 -1.06184 D48 -0.03073 0.00000 0.00000 0.00001 0.00001 -0.03072 D49 -3.13925 0.00000 0.00001 0.00000 0.00002 -3.13924 D50 2.04196 0.00000 -0.00001 0.00001 0.00000 2.04196 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06655 D52 -2.13224 0.00000 0.00000 0.00001 0.00000 -2.13224 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04243 D54 1.00524 0.00000 0.00002 -0.00001 0.00001 1.00525 D55 3.10224 0.00000 0.00002 -0.00001 0.00001 3.10224 D56 -1.08954 0.00000 0.00001 -0.00001 0.00001 -1.08953 D57 -1.13326 0.00000 0.00001 -0.00001 0.00000 -1.13326 D58 0.96373 0.00000 0.00001 -0.00001 0.00000 0.96373 D59 3.05515 0.00000 0.00001 -0.00001 0.00000 3.05515 D60 3.08316 0.00000 -0.00001 -0.00001 -0.00002 3.08314 D61 -1.10303 0.00000 -0.00001 -0.00001 -0.00002 -1.10304 D62 0.98839 0.00000 -0.00001 -0.00001 -0.00002 0.98837 D63 2.36861 0.00000 -0.00030 0.00002 -0.00028 2.36833 D64 -0.78775 0.00000 -0.00031 0.00001 -0.00030 -0.78805 D65 -1.76620 0.00000 -0.00028 0.00002 -0.00026 -1.76647 D66 1.36062 0.00000 -0.00029 0.00001 -0.00028 1.36034 D67 0.30860 0.00000 -0.00028 0.00002 -0.00026 0.30833 D68 -2.84777 0.00000 -0.00029 0.00001 -0.00028 -2.84804 D69 -0.01460 0.00000 -0.00001 0.00000 -0.00001 -0.01462 D70 3.13818 0.00000 -0.00005 0.00000 -0.00005 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02662 0.00000 -0.00004 0.00000 -0.00004 -0.02666 D73 2.83208 0.00000 0.00012 -0.00001 0.00011 2.83220 D74 -0.30775 0.00000 0.00015 -0.00001 0.00014 -0.30760 D75 -0.32121 0.00000 0.00016 -0.00001 0.00016 -0.32106 D76 2.82214 0.00000 0.00019 -0.00001 0.00019 2.82233 D77 3.13155 0.00000 0.00005 0.00000 0.00005 3.13161 D78 -0.02918 0.00000 0.00004 0.00000 0.00004 -0.02914 D79 -0.01179 0.00000 0.00003 0.00000 0.00003 -0.01177 D80 3.11066 0.00000 0.00001 0.00000 0.00001 3.11067 D81 -3.13519 0.00000 -0.00005 0.00000 -0.00005 -3.13524 D82 0.00043 0.00000 -0.00004 0.00000 -0.00004 0.00039 D83 0.00813 0.00000 -0.00002 0.00000 -0.00002 0.00811 D84 -3.13944 0.00000 -0.00001 0.00000 -0.00001 -3.13945 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13907 0.00000 -0.00002 0.00000 -0.00002 3.13905 D87 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01637 0.00000 -0.00001 0.00000 -0.00001 0.01636 D89 3.13876 0.00000 -0.00003 0.00000 -0.00003 3.13873 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D91 0.00694 0.00000 -0.00002 0.00000 -0.00002 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14083 0.00000 0.00004 0.00000 0.00004 3.14086 D94 0.00206 0.00000 0.00002 0.00000 0.00002 0.00208 D95 -0.00458 0.00000 0.00002 0.00000 0.00002 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13563 0.00000 -0.00001 0.00000 -0.00001 -3.13564 D99 3.13871 0.00000 0.00001 0.00000 0.00001 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10888 0.00000 0.00001 0.00000 0.00001 -3.10887 D102 0.02625 0.00000 0.00001 0.00000 0.00001 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 -0.00001 0.00000 -0.00001 -0.02330 D106 3.10759 0.00000 -0.00001 0.00000 -0.00001 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000958 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-6.618319D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992108 7.926195 6.673682 2 9 0 -2.014832 10.809382 2.836360 3 9 0 2.403543 9.481205 -0.007313 4 8 0 1.073312 8.394741 4.462050 5 7 0 1.118735 11.163819 5.087805 6 7 0 2.143219 10.900668 5.930177 7 7 0 2.713937 12.533167 4.472640 8 7 0 -0.509843 7.358289 6.485080 9 7 0 3.787422 4.284673 11.983375 10 6 0 3.070928 11.746327 5.522193 11 6 0 1.479676 12.132261 4.227386 12 6 0 -0.105599 10.394866 5.142202 13 6 0 -0.065303 9.168649 4.189082 14 6 0 -1.364286 8.316396 4.369070 15 6 0 -1.369632 7.100467 3.431407 16 6 0 -1.497281 7.857337 5.797625 17 6 0 -2.208368 7.236592 8.038617 18 6 0 -0.889758 7.008698 7.764416 19 6 0 2.997227 4.747651 11.271976 20 6 0 0.110849 6.432132 8.681614 21 6 0 -0.107482 6.402874 10.064225 22 6 0 0.833232 5.848453 10.917190 23 6 0 2.017891 5.320007 10.391893 24 6 0 2.251860 5.352268 9.013038 25 6 0 1.301861 5.905495 8.168704 26 6 0 0.057824 9.654020 2.747343 27 6 0 1.183251 9.331001 1.991461 28 6 0 1.306130 9.807508 0.696393 29 6 0 0.343035 10.607141 0.103591 30 6 0 -0.785384 10.935828 0.846442 31 6 0 -0.906450 10.458296 2.140037 32 1 0 4.037443 11.801944 6.002513 33 1 0 0.820493 12.508936 3.458552 34 1 0 0.916316 7.957454 5.317650 35 1 0 -2.220445 8.952064 4.132488 36 1 0 -2.756616 7.022998 8.943953 37 1 0 -1.010534 6.831362 10.484943 38 1 0 0.658952 5.831163 11.986844 39 1 0 3.171078 4.943660 8.609178 40 1 0 1.477159 5.927237 7.099628 41 1 0 1.959013 8.713472 2.423638 42 1 0 0.474330 10.962673 -0.911102 43 1 0 -1.570778 11.558119 0.434476 44 1 0 -0.944899 11.045789 4.894980 45 1 0 -0.214888 10.059255 6.173893 46 1 0 -0.487721 6.482576 3.612492 47 1 0 -2.263846 6.495560 3.598424 48 1 0 -1.362025 7.422341 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898252 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651719 4.243819 4.788019 0.000000 5 N 5.467746 3.874774 5.517440 2.839266 0.000000 6 N 5.980959 5.183573 6.110355 3.095120 1.352187 7 N 7.656874 5.292457 5.429622 4.451779 2.190482 8 N 2.553375 5.242918 7.426019 2.770066 4.368833 9 N 9.349628 12.645389 13.141372 8.990516 10.099179 10 C 7.258081 5.827222 6.012621 4.043205 2.083043 11 C 6.608494 3.987047 5.080778 3.766863 1.344796 12 C 4.095326 3.022234 5.800696 2.419285 1.446804 13 C 4.035233 2.884878 4.878794 1.403528 2.488041 14 C 2.848385 2.997897 5.891183 2.440629 3.845750 15 C 3.718413 3.811353 5.632900 2.950482 5.044448 16 C 1.733991 4.213255 7.179880 2.946271 4.275536 17 C 1.718386 6.313934 9.541750 4.990247 5.932960 18 C 2.539956 6.324297 8.795391 4.084162 5.335103 19 C 8.192654 11.533644 12.246688 7.961018 9.107136 20 C 3.986522 7.605645 9.489508 4.752146 6.026621 21 C 4.705035 8.677404 10.826692 6.061862 6.995353 22 C 6.079276 9.900611 11.619274 6.943346 7.894071 23 C 6.761465 10.172619 11.207489 6.746056 7.943046 24 C 6.292606 9.280954 9.921586 5.599742 7.103912 25 C 4.975589 7.967588 8.991477 4.470779 6.097167 26 C 5.263421 2.374592 3.622208 2.357376 2.980400 27 C 6.428864 3.623147 2.346651 2.644330 3.598712 28 C 7.598827 4.075782 1.343871 4.028683 4.599912 29 C 7.840711 3.615033 2.350686 4.942083 5.074839 30 C 6.919844 2.342499 3.607503 4.794215 4.654762 31 C 5.596020 1.355226 4.064710 3.683675 3.645336 32 H 8.055215 6.902155 6.646313 4.771597 3.124541 33 H 6.773071 3.363729 4.866767 4.242349 2.133717 34 H 4.137097 4.783506 5.734884 0.973612 3.220959 35 H 2.847022 2.274171 6.228901 3.356793 4.117598 36 H 2.454659 7.224240 10.620508 6.052891 6.858179 37 H 4.432946 8.679521 11.347468 6.562150 7.241069 38 H 6.778576 10.754680 12.658049 7.960286 8.731859 39 H 7.115231 9.727578 9.768436 5.788717 7.436569 40 H 4.914429 7.362390 7.999843 3.634348 5.621182 41 H 6.572387 4.511609 2.587769 2.245256 3.715919 42 H 8.874983 4.501433 2.594888 5.985300 6.036771 43 H 7.357903 2.554767 4.505993 5.763638 5.389102 44 H 4.133607 2.332072 6.139418 3.359860 2.075981 45 H 3.537327 3.865439 6.737777 2.713020 2.044065 46 H 4.210329 4.653568 5.518530 2.610545 5.164425 47 H 3.469048 4.387688 6.610593 3.935653 5.954222 48 H 4.613144 3.478440 4.914700 3.343585 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460393 6.420439 0.000000 9 N 9.116797 11.207192 7.625277 0.000000 10 C 1.319937 1.359456 5.744906 9.896288 0.000000 11 C 2.203772 1.320711 5.643241 11.272341 2.087475 12 C 2.435965 3.601449 3.344776 9.964522 3.472919 13 C 3.302858 4.373164 2.957469 9.972347 4.272886 14 C 4.627970 5.867179 2.474983 10.038552 5.724093 15 C 5.746782 6.875604 3.182865 10.375936 6.758252 16 C 4.746859 6.430655 1.302565 8.885691 6.005717 17 C 6.066900 8.062195 2.305054 7.760440 7.385192 18 C 5.264106 7.371714 1.379584 6.862647 6.569606 19 C 8.192909 10.340478 6.483005 1.159674 9.057975 20 C 5.627499 7.855836 2.463288 5.387986 6.854537 21 C 6.510465 8.763944 3.726257 4.831168 7.699665 22 C 7.218811 9.473895 4.871043 3.508475 8.300494 23 C 7.146076 9.356908 5.080082 2.595374 8.131449 24 C 6.348273 8.508469 4.247552 3.510072 7.330816 25 C 5.538108 7.718866 2.868357 4.832886 6.651988 26 C 4.004177 4.280312 4.423042 11.315656 4.599601 27 C 4.347284 4.330487 5.191413 11.492844 4.675809 28 C 5.411859 4.865304 6.542578 12.808375 5.491983 29 C 6.105402 5.330980 7.211508 13.891244 6.172551 30 C 5.867054 5.286402 6.683483 13.754261 6.114793 31 C 4.884807 4.780515 5.352265 12.531455 5.377503 32 H 2.098956 2.151016 6.376265 9.609504 1.080719 33 H 3.231882 2.148043 6.120361 12.211214 3.147164 34 H 3.246997 4.988249 1.937994 8.134153 4.363456 35 H 5.105909 6.106400 3.316770 10.932311 6.143111 36 H 6.937402 8.959997 3.347606 7.717574 8.244910 37 H 6.873959 9.084606 4.065372 5.634829 8.089754 38 H 8.036550 10.276336 5.828174 3.489838 9.088372 39 H 6.612071 8.655665 4.887884 3.492756 7.470996 40 H 5.152306 7.215885 2.524630 5.646797 6.236201 41 H 4.136856 4.399817 4.942376 10.693264 4.476115 42 H 7.042169 6.038789 8.286355 14.894287 6.981670 43 H 6.665489 5.967937 7.441368 14.662550 6.889537 44 H 3.260240 3.972121 4.039226 10.879011 4.124441 45 H 2.515560 4.194344 2.734785 9.116707 3.750668 46 H 5.640306 6.899284 3.003186 9.652943 6.634607 47 H 6.653140 7.873708 3.486203 10.574179 7.728600 48 H 6.077416 6.861573 4.185599 11.333123 6.940697 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342367 1.553598 0.000000 14 C 4.761199 2.549914 1.563997 0.000000 15 C 5.837044 3.921436 2.559829 1.535488 0.000000 16 C 5.440854 2.967391 2.521410 1.506384 2.487596 17 C 7.217667 4.773421 4.810872 3.917145 4.684911 18 C 6.661508 4.353969 4.257714 3.669282 4.360467 19 C 10.318027 8.893407 8.893352 8.911165 9.277916 20 C 7.362425 5.317663 5.263307 4.931989 5.495741 21 C 8.331484 6.337374 6.493735 6.138071 6.787778 22 C 9.200957 7.409572 7.556355 7.334692 7.902980 23 C 9.203132 7.604122 7.591220 7.529401 7.943156 24 C 8.334689 6.780028 6.573018 6.590069 6.879391 25 C 7.371446 5.594203 5.324914 5.230488 5.568377 26 C 3.217742 2.512152 1.526223 2.538037 3.004365 27 C 3.596426 3.566526 2.532743 3.629379 3.683197 28 C 4.231135 4.701403 3.806291 4.779445 4.687011 29 C 4.541325 5.062997 4.350545 5.133884 5.128777 30 C 4.241784 4.382728 3.848985 4.427805 4.661908 31 C 3.585077 3.107794 2.563065 3.125050 3.627284 32 H 3.130872 4.459238 5.201471 6.632938 7.612551 33 H 1.080514 2.856854 3.532113 4.814529 5.835145 34 H 4.351444 2.648786 1.924640 2.495955 3.085110 35 H 4.879913 2.752048 2.166736 1.092269 2.154950 36 H 8.142281 5.731552 5.869904 4.953889 5.684883 37 H 8.570747 6.485549 6.781905 6.303521 7.067796 38 H 10.029288 8.262024 8.512840 8.264403 8.883794 39 H 8.587021 7.243768 6.918233 7.065649 7.216590 40 H 6.837550 5.127996 4.621387 4.608453 4.789210 41 H 3.895047 3.805299 2.724305 3.871264 3.833700 42 H 5.364953 6.107472 5.433379 6.185750 6.097066 43 H 4.901130 5.065826 4.698200 5.102199 5.375194 44 H 2.739464 1.090524 2.189893 2.811059 4.229421 45 H 3.310255 1.090397 2.180603 2.759721 4.196319 46 H 6.013957 4.218061 2.779547 2.168795 1.091947 47 H 6.795730 4.716552 3.511108 2.172222 1.092441 48 H 5.800279 4.242884 2.824223 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035110 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775559 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939009 3.764649 2.454370 2.420719 25 C 4.155345 3.756387 2.486704 3.720909 1.399619 26 C 3.866606 6.243169 5.750362 10.265569 6.752699 27 C 4.883013 7.242770 6.558770 10.508357 7.369643 28 C 6.138799 8.536367 7.912788 11.845038 8.751321 29 C 6.585606 8.990823 8.553176 12.888413 9.542908 30 C 5.873510 8.211980 7.955603 12.700136 9.081654 31 C 4.526812 6.845993 6.598004 11.456111 7.748363 32 H 6.799638 7.999895 7.096254 8.866360 7.171513 33 H 5.699185 7.612398 7.191525 11.226099 8.044347 34 H 2.462894 4.205585 3.185703 7.077218 3.780428 35 H 2.119923 4.266243 4.328776 9.791500 5.699082 36 H 3.490190 1.079737 2.208319 6.610871 2.939439 37 H 4.822914 2.753821 2.728975 4.585131 2.160759 38 H 6.860113 5.077918 4.649084 2.674428 3.403840 39 H 6.179637 5.875501 4.633399 2.675656 3.403792 40 H 3.777273 4.022340 2.685851 4.594618 2.150443 41 H 4.905376 7.146763 6.288534 9.751857 6.912488 42 H 7.650972 10.058728 9.631161 13.907512 10.614995 43 H 6.516483 8.769554 8.653845 13.590458 9.854892 44 H 3.359482 5.097920 4.953262 9.791475 6.061273 45 H 2.575762 3.926650 3.505868 8.032513 4.421627 46 H 2.772000 4.808300 4.204392 8.592004 5.104590 47 H 2.697878 4.501946 4.416664 9.466651 5.610885 48 H 3.440267 5.717011 5.413293 10.251257 6.539407 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008373 9.045993 9.003593 7.910613 6.707475 27 C 8.683861 9.587455 9.346228 8.140933 7.064453 28 C 10.067081 10.970982 10.707334 9.482097 8.429778 29 C 10.820955 11.824523 11.687947 10.518344 9.384609 30 C 10.294404 11.398301 11.424161 10.348637 9.125589 31 C 8.937425 10.065563 10.151204 9.126039 7.870798 32 H 7.926403 8.358533 8.084600 7.338248 6.851562 33 H 9.043232 9.999673 10.059110 9.171642 8.125434 34 H 5.098515 5.984115 5.823877 4.714506 3.533792 35 H 6.793268 8.061608 8.386626 7.535238 6.162731 36 H 2.942359 4.261482 5.271872 5.280241 4.280311 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147817 40 H 3.395019 3.872290 3.391185 2.142869 1.083571 41 H 8.245473 9.034165 8.660957 7.402948 6.428247 42 H 11.899079 12.891569 12.727135 11.537973 10.426060 43 H 11.020429 12.176487 12.285876 11.256859 10.001125 44 H 6.998501 8.151139 8.472235 7.719706 6.495215 45 H 5.339976 6.428707 6.725868 6.025058 4.851136 46 H 6.463420 7.450211 7.320516 6.160260 4.928965 47 H 6.816530 7.973392 8.115814 7.142602 5.826655 48 H 7.844933 8.947028 8.939326 7.825671 6.543522 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571990 5.508222 6.292278 7.062117 7.113009 33 H 3.039412 3.518979 3.893980 3.885943 3.446248 34 H 3.197159 3.608521 4.993063 5.876726 5.635442 35 H 2.757150 4.038903 4.997526 5.053981 4.097904 36 H 7.296665 8.317847 9.606334 10.030250 9.206828 37 H 8.305374 9.121411 10.490000 11.129292 10.478456 38 H 10.017184 10.603369 11.987679 12.810991 12.339055 39 H 8.138854 8.185010 9.473501 10.602729 10.574485 40 H 5.903034 6.145353 7.489137 8.493072 8.325108 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987473 4.922256 4.980823 4.053171 45 H 3.461189 4.469663 5.690333 6.120460 5.429142 46 H 3.332291 3.678779 4.772495 5.478556 5.250818 47 H 4.011280 4.743895 5.668820 5.992895 5.429110 48 H 2.669409 3.205991 3.958336 4.274004 3.879747 31 32 33 34 35 31 C 0.000000 32 H 6.416089 0.000000 33 H 2.987631 4.161772 0.000000 34 H 4.435529 4.999057 4.917460 0.000000 35 H 2.822265 7.126007 4.727878 3.497589 0.000000 36 H 7.843320 8.811903 8.542882 5.245351 5.211426 37 H 9.099613 8.383373 9.217249 5.628655 6.805508 38 H 10.991836 9.103661 10.832844 7.004677 8.928710 39 H 9.428003 7.387919 9.449211 5.000106 8.073201 40 H 7.128088 6.501607 7.550324 2.758943 5.623680 41 H 3.366856 5.163998 4.095463 3.167663 4.521611 42 H 3.386797 7.822930 4.648079 6.929939 6.061531 43 H 2.135387 7.906620 3.970802 6.557119 4.570436 44 H 2.817151 5.159664 2.705685 3.630507 2.567507 45 H 4.112115 4.598767 3.800793 2.535812 3.068463 46 H 4.260259 7.381395 6.168641 2.655965 3.061225 47 H 4.435391 8.581585 6.759690 3.899527 2.514264 48 H 3.079917 7.835969 5.637700 3.749944 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290730 4.956591 4.301984 0.000000 40 H 4.746270 4.297257 4.956165 2.472959 0.000000 41 H 8.222491 8.794611 10.072377 7.344487 5.464446 42 H 11.094240 12.212387 13.882489 11.581740 9.514887 43 H 9.715180 11.120611 13.085371 11.535251 9.242348 44 H 5.988267 7.000957 8.947581 8.244544 6.076710 45 H 4.832439 5.444033 7.240908 6.600355 4.559998 46 H 5.819314 6.901129 8.477557 6.381375 4.040950 47 H 5.394042 7.007689 8.907849 7.553440 5.155244 48 H 6.714868 8.126435 9.937842 8.087044 5.700792 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977600 4.533244 0.000000 45 H 4.538876 7.175538 6.084894 1.772508 0.000000 46 H 3.518064 6.438921 6.085551 4.762006 4.407703 47 H 4.912412 6.912925 6.010026 4.911747 4.850897 48 H 3.563370 5.175705 4.578551 4.426067 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321906 0.0729803 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419115848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994579694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000276 0.000071 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 6 cycles NFock= 6 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 -0.000000122 0.000001447 0.000000938 2 9 0.000000453 0.000001497 0.000001017 3 9 -0.000000740 -0.000000023 -0.000000550 4 8 -0.000000138 -0.000000324 -0.000000006 5 7 0.000001147 0.000000334 0.000000161 6 7 0.000001452 -0.000001005 -0.000000132 7 7 0.000001930 -0.000000574 -0.000000172 8 7 -0.000000364 0.000000429 -0.000000125 9 7 -0.000000025 -0.000002925 -0.000001620 10 6 0.000001343 -0.000001633 0.000000220 11 6 0.000001169 -0.000000658 0.000000523 12 6 0.000000625 -0.000000340 0.000000451 13 6 -0.000000217 0.000000980 -0.000000137 14 6 -0.000000855 0.000000834 0.000000303 15 6 -0.000000936 0.000001250 0.000000331 16 6 0.000000292 0.000000526 0.000000453 17 6 -0.000000040 0.000000800 0.000000180 18 6 0.000000002 0.000000095 -0.000000065 19 6 -0.000000545 -0.000002285 -0.000001748 20 6 -0.000000070 -0.000000507 -0.000000368 21 6 0.000000139 -0.000000594 -0.000000437 22 6 0.000000785 -0.000001545 -0.000000476 23 6 -0.000000272 -0.000001664 -0.000000942 24 6 -0.000000291 -0.000001750 -0.000000839 25 6 -0.000000602 -0.000000877 -0.000000827 26 6 -0.000000487 0.000000625 0.000000478 27 6 -0.000000473 0.000000376 -0.000000265 28 6 -0.000001035 0.000000539 0.000000414 29 6 -0.000000521 0.000000979 0.000000362 30 6 -0.000000096 0.000001453 0.000000552 31 6 -0.000000129 0.000001166 0.000001025 32 1 0.000001744 -0.000001789 -0.000000401 33 1 0.000001262 0.000000253 0.000000740 34 1 -0.000000133 -0.000000298 -0.000000128 35 1 -0.000000124 0.000001492 0.000000768 36 1 0.000000232 0.000000804 0.000000591 37 1 0.000000567 -0.000000358 0.000000035 38 1 0.000000512 -0.000001382 -0.000000725 39 1 -0.000000939 -0.000001903 -0.000001453 40 1 -0.000000830 -0.000000864 -0.000000796 41 1 -0.000000717 -0.000000214 -0.000000472 42 1 -0.000000624 0.000001182 0.000000438 43 1 0.000000086 0.000001861 0.000001098 44 1 0.000001132 0.000000759 0.000000793 45 1 0.000000955 0.000000135 0.000000363 46 1 -0.000001581 0.000000655 -0.000000242 47 1 -0.000001534 0.000001594 0.000000333 48 1 -0.000001390 0.000001447 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002925 RMS 0.000000913 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 0.000000492 RMS 0.000000115 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 DE= -6.76D-09 DEPred=-6.62D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.30D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00039 0.00225 0.00308 0.00339 0.00748 Eigenvalues --- 0.00834 0.01065 0.01114 0.01430 0.01613 Eigenvalues --- 0.01808 0.01848 0.01979 0.02057 0.02076 Eigenvalues --- 0.02149 0.02153 0.02171 0.02199 0.02208 Eigenvalues --- 0.02210 0.02232 0.02245 0.02250 0.02265 Eigenvalues --- 0.02272 0.02289 0.02314 0.02367 0.02481 Eigenvalues --- 0.02506 0.02921 0.03140 0.04351 0.04478 Eigenvalues --- 0.04609 0.04851 0.05162 0.05474 0.05610 Eigenvalues --- 0.05785 0.05847 0.06428 0.07093 0.07453 Eigenvalues --- 0.07914 0.08312 0.08765 0.09452 0.12302 Eigenvalues --- 0.13448 0.14480 0.15250 0.15559 0.15889 Eigenvalues --- 0.15925 0.15968 0.15993 0.15999 0.16008 Eigenvalues --- 0.16021 0.16043 0.16225 0.17029 0.17983 Eigenvalues --- 0.18681 0.19350 0.20871 0.21449 0.21920 Eigenvalues --- 0.22372 0.22592 0.22791 0.23353 0.23500 Eigenvalues --- 0.24407 0.24493 0.24849 0.24947 0.25085 Eigenvalues --- 0.25206 0.25679 0.26027 0.26943 0.27701 Eigenvalues --- 0.28870 0.29597 0.29985 0.30831 0.32307 Eigenvalues --- 0.32683 0.33410 0.34281 0.34505 0.34666 Eigenvalues --- 0.34695 0.34872 0.35134 0.35379 0.35432 Eigenvalues --- 0.35502 0.35544 0.35562 0.35597 0.35700 Eigenvalues --- 0.35902 0.36020 0.36264 0.36637 0.38251 Eigenvalues --- 0.38642 0.38921 0.39680 0.42168 0.42653 Eigenvalues --- 0.43032 0.44978 0.45354 0.45949 0.46032 Eigenvalues --- 0.46708 0.47004 0.47240 0.47495 0.48049 Eigenvalues --- 0.48791 0.49361 0.49898 0.50342 0.52973 Eigenvalues --- 0.53420 0.53523 0.55355 0.56888 0.59899 Eigenvalues --- 0.64128 0.67653 1.25887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-7.18633691D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34071 0.01202 0.01059 0.00004 0.63664 Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.941589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992099 7.926214 6.673686 2 9 0 -2.014836 10.809371 2.836353 3 9 0 2.403553 9.481216 -0.007309 4 8 0 1.073316 8.394743 4.462050 5 7 0 1.118728 11.163827 5.087803 6 7 0 2.143221 10.900669 5.930164 7 7 0 2.713920 12.533188 4.472641 8 7 0 -0.509840 7.358285 6.485079 9 7 0 3.787414 4.284651 11.983374 10 6 0 3.070922 11.746337 5.522182 11 6 0 1.479658 12.132279 4.227392 12 6 0 -0.105603 10.394866 5.142199 13 6 0 -0.065302 9.168650 4.189081 14 6 0 -1.364282 8.316393 4.369069 15 6 0 -1.369625 7.100461 3.431410 16 6 0 -1.497275 7.857338 5.797626 17 6 0 -2.208361 7.236609 8.038621 18 6 0 -0.889753 7.008702 7.764418 19 6 0 2.997220 4.747631 11.271976 20 6 0 0.110851 6.432131 8.681616 21 6 0 -0.107474 6.402883 10.064228 22 6 0 0.833237 5.848457 10.917192 23 6 0 2.017887 5.319993 10.391894 24 6 0 2.251850 5.352242 9.013038 25 6 0 1.301854 5.905476 8.168704 26 6 0 0.057826 9.654019 2.747342 27 6 0 1.183257 9.331006 1.991463 28 6 0 1.306136 9.807513 0.696395 29 6 0 0.343038 10.607140 0.103589 30 6 0 -0.785385 10.935821 0.846438 31 6 0 -0.906451 10.458290 2.140033 32 1 0 4.037441 11.801954 6.002495 33 1 0 0.820468 12.508961 3.458569 34 1 0 0.916323 7.957460 5.317654 35 1 0 -2.220443 8.952058 4.132486 36 1 0 -2.756608 7.023025 8.943961 37 1 0 -1.010520 6.831384 10.484947 38 1 0 0.658961 5.831176 11.986847 39 1 0 3.171061 4.943620 8.609176 40 1 0 1.477148 5.927210 7.099627 41 1 0 1.959021 8.713481 2.423641 42 1 0 0.474332 10.962671 -0.911104 43 1 0 -1.570781 11.558107 0.434470 44 1 0 -0.944903 11.045786 4.894972 45 1 0 -0.214893 10.059258 6.173891 46 1 0 -0.487717 6.482568 3.612500 47 1 0 -2.263841 6.495556 3.598424 48 1 0 -1.362011 7.422332 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898241 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651715 4.243819 4.788019 0.000000 5 N 5.467729 3.874775 5.517437 2.839270 0.000000 6 N 5.980946 5.183574 6.110336 3.095112 1.352187 7 N 7.656858 5.292458 5.429624 4.451789 2.190482 8 N 2.553375 5.242919 7.426021 2.770067 4.368840 9 N 9.349629 12.645397 13.141379 8.990523 10.099201 10 C 7.258067 5.827222 6.012605 4.043204 2.083043 11 C 6.608476 3.987050 5.080788 3.766876 1.344796 12 C 4.095309 3.022236 5.800694 2.419286 1.446805 13 C 4.035227 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997896 5.891186 2.440629 3.845751 15 C 3.718420 3.811351 5.632907 2.950482 5.044450 16 C 1.733991 4.213253 7.179882 2.946269 4.275534 17 C 1.718385 6.313927 9.541750 4.990244 5.932949 18 C 2.539957 6.324296 8.795392 4.084162 5.335104 19 C 8.192656 11.533652 12.246694 7.961025 9.107156 20 C 3.986523 7.605647 9.489511 4.752149 6.026629 21 C 4.705037 8.677404 10.826691 6.061861 6.995353 22 C 6.079277 9.900613 11.619275 6.943347 7.894077 23 C 6.761466 10.172626 11.207495 6.746062 7.943064 24 C 6.292607 9.280964 9.921597 5.599753 7.103939 25 C 4.975590 7.967596 8.991487 4.470790 6.097192 26 C 5.263415 2.374592 3.622209 2.357376 2.980401 27 C 6.428861 3.623147 2.346651 2.644330 3.598711 28 C 7.598824 4.075781 1.343872 4.028683 4.599910 29 C 7.840706 3.615033 2.350686 4.942084 5.074838 30 C 6.919837 2.342499 3.607503 4.794215 4.654762 31 C 5.596012 1.355226 4.064710 3.683676 3.645336 32 H 8.055203 6.902154 6.646289 4.771592 3.124541 33 H 6.773051 3.363734 4.866797 4.242370 2.133717 34 H 4.137096 4.783507 5.734885 0.973612 3.220961 35 H 2.847018 2.274169 6.228904 3.356793 4.117598 36 H 2.454659 7.224231 10.620508 6.052887 6.858165 37 H 4.432947 8.679518 11.347464 6.562145 7.241059 38 H 6.778577 10.754681 12.658047 7.960284 8.731859 39 H 7.115232 9.727592 9.768452 5.788733 7.436606 40 H 4.914429 7.362402 7.999858 3.634365 5.621216 41 H 6.572387 4.511610 2.587768 2.245257 3.715918 42 H 8.874979 4.501432 2.594888 5.985301 6.036770 43 H 7.357895 2.554767 4.505993 5.763639 5.389102 44 H 4.133590 2.332072 6.139413 3.359860 2.075979 45 H 3.537308 3.865439 6.737775 2.713022 2.044066 46 H 4.210333 4.653571 5.518545 2.610550 5.164433 47 H 3.469060 4.387682 6.610600 3.935655 5.954223 48 H 4.613151 3.478440 4.914704 3.343580 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460397 6.420448 0.000000 9 N 9.116821 11.207224 7.625278 0.000000 10 C 1.319937 1.359456 5.744913 9.896319 0.000000 11 C 2.203772 1.320711 5.643250 11.272367 2.087475 12 C 2.435966 3.601449 3.344781 9.964536 3.472920 13 C 3.302852 4.373168 2.957472 9.972355 4.272883 14 C 4.627967 5.867182 2.474983 10.038554 5.724092 15 C 5.746776 6.875610 3.182860 10.375930 6.758250 16 C 4.746856 6.430655 1.302565 8.885692 6.005715 17 C 6.066893 8.062184 2.305053 7.760441 7.385184 18 C 5.264107 7.371717 1.379584 6.862648 6.569609 19 C 8.192932 10.340508 6.483006 1.159674 9.058005 20 C 5.627508 7.855848 2.463289 5.387986 6.854549 21 C 6.510468 8.763946 3.726257 4.831168 7.699668 22 C 7.218819 9.473903 4.871043 3.508475 8.300504 23 C 7.146096 9.356933 5.080083 2.595374 8.131475 24 C 6.348303 8.508507 4.247554 3.510072 7.330853 25 C 5.538133 7.718898 2.868359 4.832886 6.652018 26 C 4.004168 4.280316 4.423044 11.315663 4.599596 27 C 4.347269 4.330491 5.191415 11.492851 4.675798 28 C 5.411843 4.865306 6.542580 12.808382 5.491970 29 C 6.105391 5.330981 7.211510 13.891252 6.172542 30 C 5.867047 5.286404 6.683484 13.754269 6.114787 31 C 4.884802 4.780517 5.352266 12.531462 5.377499 32 H 2.098956 2.151015 6.376272 9.609541 1.080719 33 H 3.231882 2.148043 6.120371 12.211239 3.147164 34 H 3.246987 4.988255 1.937998 8.134158 4.363453 35 H 5.105908 6.106401 3.316771 10.932314 6.143110 36 H 6.937392 8.959982 3.347605 7.717574 8.244899 37 H 6.873952 9.084594 4.065372 5.634829 8.089745 38 H 8.036554 10.276337 5.828174 3.489838 9.088376 39 H 6.612109 8.655717 4.887886 3.492756 7.471045 40 H 5.152339 7.215928 2.524633 5.646797 6.236240 41 H 4.136838 4.399823 4.942379 10.693271 4.476103 42 H 7.042157 6.038790 8.286357 14.894295 6.981660 43 H 6.665485 5.967937 7.441369 14.662558 6.889532 44 H 3.260244 3.972117 4.039231 10.879027 4.124442 45 H 2.515567 4.194345 2.734791 9.116723 3.750672 46 H 5.640303 6.899299 3.003178 9.652933 6.634611 47 H 6.653137 7.873713 3.486202 10.574175 7.728599 48 H 6.077406 6.861577 4.185594 11.333115 6.940691 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342374 1.553597 0.000000 14 C 4.761203 2.549913 1.563997 0.000000 15 C 5.837053 3.921435 2.559829 1.535488 0.000000 16 C 5.440853 2.967387 2.521409 1.506384 2.487596 17 C 7.217654 4.773410 4.810867 3.917143 4.684913 18 C 6.661509 4.353967 4.257715 3.669282 4.360465 19 C 10.318051 8.893421 8.893360 8.911166 9.277910 20 C 7.362434 5.317668 5.263311 4.931990 5.495738 21 C 8.331483 6.337373 6.493735 6.138071 6.787776 22 C 9.200962 7.409575 7.556357 7.334692 7.902977 23 C 9.203152 7.604134 7.591227 7.529403 7.943151 24 C 8.334721 6.780047 6.573030 6.590072 6.879384 25 C 7.371474 5.594220 5.324925 5.230490 5.568370 26 C 3.217752 2.512151 1.526222 2.538038 3.004367 27 C 3.596438 3.566524 2.532742 3.629381 3.683202 28 C 4.231145 4.701400 3.806290 4.779447 4.687017 29 C 4.541333 5.062996 4.350544 5.133886 5.128781 30 C 4.241790 4.382727 3.848984 4.427805 4.661910 31 C 3.585084 3.107794 2.563065 3.125050 3.627285 32 H 3.130872 4.459240 5.201467 6.632935 7.612547 33 H 1.080514 2.856854 3.532126 4.814538 5.835162 34 H 4.351451 2.648785 1.924641 2.495958 3.085112 35 H 4.879914 2.752047 2.166737 1.092269 2.154950 36 H 8.142263 5.731539 5.869899 4.953888 5.684886 37 H 8.570734 6.485541 6.781902 6.303520 7.067797 38 H 10.029286 8.262024 8.512840 8.264403 8.883791 39 H 8.587065 7.243793 6.918248 7.065652 7.216582 40 H 6.837589 5.128019 4.621403 4.608456 4.789202 41 H 3.895059 3.805297 2.724305 3.871268 3.833707 42 H 5.364961 6.107471 5.433378 6.185751 6.097070 43 H 4.901134 5.065826 4.698200 5.102198 5.375195 44 H 2.739458 1.090525 2.189891 2.811057 4.229420 45 H 3.310254 1.090397 2.180604 2.759720 4.196318 46 H 6.013974 4.218064 2.779553 2.168796 1.091947 47 H 6.795736 4.716551 3.511108 2.172222 1.092441 48 H 5.800287 4.242882 2.824221 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596483 2.537591 1.474753 4.228313 0.000000 21 C 4.717084 3.035112 2.503617 3.719898 1.400048 22 C 5.973011 4.411854 3.775559 2.453673 2.420809 23 C 6.316787 5.203122 4.267287 1.435700 2.792613 24 C 5.538080 4.939009 3.764649 2.454370 2.420719 25 C 4.155347 3.756387 2.486704 3.720909 1.399619 26 C 3.866605 6.243165 5.750362 10.265577 6.752702 27 C 4.883014 7.242769 6.558772 10.508364 7.369646 28 C 6.138799 8.536365 7.912789 11.845045 8.751324 29 C 6.585606 8.990820 8.553177 12.888421 9.542911 30 C 5.873509 8.211975 7.955602 12.700143 9.081656 31 C 4.526810 6.845987 6.598003 11.456119 7.748366 32 H 6.799636 7.999889 7.096258 8.866395 7.171527 33 H 5.699185 7.612383 7.191526 11.226122 8.044355 34 H 2.462896 4.205584 3.185704 7.077223 3.780431 35 H 2.119923 4.266240 4.328776 9.791503 5.699083 36 H 3.490189 1.079737 2.208318 6.610870 2.939438 37 H 4.822914 2.753823 2.728975 4.585130 2.160759 38 H 6.860113 5.077920 4.649085 2.674428 3.403840 39 H 6.179639 5.875501 4.633400 2.675656 3.403792 40 H 3.777274 4.022339 2.685851 4.594618 2.150442 41 H 4.905378 7.146763 6.288536 9.751864 6.912492 42 H 7.650972 10.058725 9.631162 13.907520 10.614998 43 H 6.516482 8.769548 8.653845 13.590466 9.854895 44 H 3.359479 5.097910 4.953263 9.791490 6.061279 45 H 2.575758 3.926637 3.505867 8.032529 4.421634 46 H 2.771998 4.808299 4.204387 8.591994 5.104582 47 H 2.697881 4.501954 4.416667 9.466647 5.610885 48 H 3.440267 5.717013 5.413291 10.251249 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008372 9.045995 9.003599 7.910624 6.707485 27 C 8.683860 9.587456 9.346234 8.140944 7.064463 28 C 10.067079 10.970982 10.707340 9.482107 8.429788 29 C 10.820954 11.824524 11.687954 10.518355 9.384618 30 C 10.294403 11.398303 11.424167 10.348648 9.125597 31 C 8.937424 10.065565 10.151210 9.126050 7.870807 32 H 7.926409 8.358546 8.084630 7.338288 6.851595 33 H 9.043229 9.999677 10.059129 9.171674 8.125462 34 H 5.098513 5.984115 5.823882 4.714516 3.533803 35 H 6.793268 8.061609 8.386628 7.535242 6.162734 36 H 2.942360 4.261483 5.271872 5.280240 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245473 9.034166 8.660963 7.402960 6.428259 42 H 11.899078 12.891570 12.727142 11.537984 10.426070 43 H 11.020429 12.176489 12.285883 11.256869 10.001133 44 H 6.998503 8.151144 8.472248 7.719724 6.495232 45 H 5.339975 6.428711 6.725882 6.025078 4.851155 46 H 6.463414 7.450204 7.320506 6.160249 4.928955 47 H 6.816533 7.973393 8.115811 7.142597 5.826649 48 H 7.844930 8.947024 8.939319 7.825662 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571982 5.508206 6.292259 7.062102 7.112999 33 H 3.039434 3.519008 3.894009 3.885969 3.446268 34 H 3.197160 3.608522 4.993063 5.876727 5.635443 35 H 2.757151 4.038905 4.997527 5.053982 4.097904 36 H 7.296660 8.317845 9.606331 10.030247 9.206822 37 H 8.305370 9.121406 10.489995 11.129288 10.478452 38 H 10.017183 10.603368 11.987677 12.810990 12.339054 39 H 8.138869 8.185026 9.473516 10.602744 10.574499 40 H 5.903048 6.145368 7.489151 8.493085 8.325120 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748599 3.987468 4.922250 4.980819 4.053168 45 H 3.461189 4.469662 5.690331 6.120460 5.429142 46 H 3.332299 3.678792 4.772508 5.478567 5.250826 47 H 4.011280 4.743899 5.668824 5.992896 5.429108 48 H 2.669408 3.205993 3.958339 4.274008 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416082 0.000000 33 H 2.987647 4.161771 0.000000 34 H 4.435530 4.999052 4.917474 0.000000 35 H 2.822265 7.126005 4.727881 3.497592 0.000000 36 H 7.843313 8.811894 8.542862 5.245350 5.211423 37 H 9.099609 8.383368 9.217234 5.628650 6.805508 38 H 10.991836 9.103668 10.832840 7.004674 8.928710 39 H 9.428016 7.387972 9.449255 5.000119 8.073205 40 H 7.128100 6.501647 7.550364 2.758962 5.623683 41 H 3.366856 5.163980 4.095492 3.167664 4.521613 42 H 3.386797 7.822914 4.648103 6.929940 6.061532 43 H 2.135387 7.906613 3.970815 6.557121 4.570435 44 H 2.817148 5.159666 2.705673 3.630507 2.567506 45 H 4.112115 4.598773 3.800788 2.535813 3.068462 46 H 4.260266 7.381395 6.168667 2.655971 3.061226 47 H 4.435388 8.581583 6.759701 3.899533 2.514260 48 H 3.079918 7.835959 5.637719 3.749943 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727132 2.458310 0.000000 39 H 6.290728 4.956590 4.301983 0.000000 40 H 4.746268 4.297257 4.956165 2.472959 0.000000 41 H 8.222491 8.794608 10.072375 7.344504 5.464463 42 H 11.094236 12.212383 13.882488 11.581755 9.514900 43 H 9.715174 11.120608 13.085370 11.535265 9.242359 44 H 5.988255 7.000951 8.947583 8.244568 6.076731 45 H 4.832423 5.444024 7.240908 6.600382 4.560023 46 H 5.819315 6.901125 8.477551 6.381362 4.040937 47 H 5.394053 7.007696 8.907852 7.553430 5.155235 48 H 6.714872 8.126435 9.937838 8.087033 5.700782 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469888 5.977596 4.533242 0.000000 45 H 4.538876 7.175537 6.084894 1.772509 0.000000 46 H 3.518079 6.438933 6.085557 4.762008 4.407705 47 H 4.912420 6.912926 6.010022 4.911744 4.850895 48 H 3.563372 5.175708 4.578553 4.426065 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321908 0.0729802 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415306298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990770430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000001 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1400 614. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000090 0.000001305 0.000001012 2 9 0.000000295 0.000001581 0.000001152 3 9 -0.000001067 0.000000052 -0.000000348 4 8 -0.000000272 0.000000136 -0.000000426 5 7 0.000000942 -0.000000754 0.000000274 6 7 0.000001029 -0.000000802 -0.000000013 7 7 0.000001893 -0.000001025 0.000000092 8 7 -0.000000120 0.000000317 -0.000000010 9 7 -0.000000014 -0.000003003 -0.000001578 10 6 0.000001667 -0.000001175 -0.000000197 11 6 0.000001284 -0.000000157 0.000000359 12 6 0.000000988 0.000000475 0.000000450 13 6 0.000000044 0.000000285 0.000000400 14 6 -0.000000612 0.000001019 0.000000158 15 6 -0.000001275 0.000001049 0.000000171 16 6 0.000000108 0.000000584 0.000000542 17 6 0.000000112 0.000000649 0.000000526 18 6 -0.000000123 0.000000260 -0.000000210 19 6 -0.000000586 -0.000002088 -0.000001859 20 6 -0.000000254 -0.000000483 -0.000000466 21 6 0.000000174 -0.000000570 -0.000000149 22 6 0.000000180 -0.000001346 -0.000000418 23 6 0.000000098 -0.000001918 -0.000000877 24 6 -0.000000380 -0.000001591 -0.000001254 25 6 -0.000000398 -0.000000979 -0.000000854 26 6 -0.000000138 0.000000813 0.000000309 27 6 -0.000000746 0.000000352 -0.000000001 28 6 -0.000000577 0.000000450 -0.000000250 29 6 -0.000000616 0.000001015 0.000000602 30 6 -0.000000171 0.000001461 0.000000645 31 6 0.000000106 0.000001092 0.000000652 32 1 0.000001634 -0.000001885 -0.000000337 33 1 0.000001247 0.000000161 0.000000636 34 1 -0.000000352 -0.000000423 -0.000000093 35 1 -0.000000062 0.000001425 0.000000762 36 1 0.000000129 0.000000749 0.000000633 37 1 0.000000562 -0.000000393 0.000000010 38 1 0.000000461 -0.000001407 -0.000000689 39 1 -0.000000871 -0.000001875 -0.000001488 40 1 -0.000000775 -0.000000830 -0.000000792 41 1 -0.000000717 -0.000000237 -0.000000404 42 1 -0.000000548 0.000001169 0.000000374 43 1 0.000000083 0.000001868 0.000001138 44 1 0.000001051 0.000000653 0.000001017 45 1 0.000000930 0.000000109 0.000000286 46 1 -0.000001462 0.000000759 -0.000000150 47 1 -0.000001412 0.000001666 0.000000349 48 1 -0.000001375 0.000001488 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003003 RMS 0.000000902 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 0.000000093 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 DE= 1.89D-10 DEPred=-1.94D-11 R=-9.72D+00 Trust test=-9.72D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00060 0.00237 0.00324 0.00508 Eigenvalues --- 0.00590 0.00803 0.01191 0.01445 0.01601 Eigenvalues --- 0.01790 0.01826 0.01976 0.01992 0.02119 Eigenvalues --- 0.02143 0.02155 0.02174 0.02192 0.02215 Eigenvalues --- 0.02218 0.02232 0.02247 0.02253 0.02268 Eigenvalues --- 0.02272 0.02290 0.02318 0.02341 0.02417 Eigenvalues --- 0.02501 0.02668 0.03084 0.03242 0.04542 Eigenvalues --- 0.04972 0.05103 0.05300 0.05473 0.05557 Eigenvalues --- 0.05717 0.06079 0.06510 0.07661 0.08076 Eigenvalues --- 0.08291 0.08427 0.08558 0.09398 0.12393 Eigenvalues --- 0.12974 0.13979 0.15180 0.15510 0.15745 Eigenvalues --- 0.15856 0.15983 0.15993 0.16001 0.16006 Eigenvalues --- 0.16017 0.16068 0.16098 0.16488 0.17870 Eigenvalues --- 0.18644 0.19606 0.20530 0.20991 0.21767 Eigenvalues --- 0.22078 0.22690 0.22817 0.23414 0.23607 Eigenvalues --- 0.24128 0.24311 0.24638 0.24808 0.25046 Eigenvalues --- 0.25128 0.25582 0.25824 0.26317 0.26775 Eigenvalues --- 0.28515 0.29384 0.29610 0.30435 0.32019 Eigenvalues --- 0.32880 0.33190 0.33883 0.34423 0.34478 Eigenvalues --- 0.34682 0.34685 0.35059 0.35142 0.35483 Eigenvalues --- 0.35499 0.35535 0.35582 0.35612 0.35647 Eigenvalues --- 0.35925 0.36019 0.36058 0.36624 0.37508 Eigenvalues --- 0.38696 0.39616 0.40995 0.42055 0.42417 Eigenvalues --- 0.43166 0.45305 0.45549 0.45853 0.46521 Eigenvalues --- 0.46721 0.47136 0.47389 0.47430 0.47589 Eigenvalues --- 0.48293 0.48854 0.49603 0.51509 0.52734 Eigenvalues --- 0.53294 0.53723 0.54639 0.55755 0.59988 Eigenvalues --- 0.61968 0.68534 1.27210 Eigenvalue 1 is 2.06D-08 Eigenvector: D65 D63 D67 D50 D19 1 -0.29786 -0.27341 -0.25101 -0.23766 -0.22384 D51 D66 D18 D64 D52 1 -0.22201 -0.21438 -0.20144 -0.18993 -0.18888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-5.75658351D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.64971 0.30943 0.03124 0.00956 0.00006 Iteration 1 RMS(Cart)= 0.00019865 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 -0.00002 -0.00002 3.24726 R3 2.56101 0.00000 0.00000 0.00001 0.00001 2.56101 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 -0.00001 -0.00001 2.65227 R6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55525 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 -0.00002 -0.00002 2.73404 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00001 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93586 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00002 -0.00002 2.95551 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R26 2.06348 0.00000 0.00000 -0.00001 -0.00001 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00001 0.00001 2.04041 R31 2.78688 0.00000 0.00000 -0.00001 -0.00001 2.78687 R32 2.71308 0.00000 0.00000 -0.00002 -0.00002 2.71306 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64571 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 -0.00001 -0.00001 2.04826 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 -0.00001 -0.00001 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 -0.00001 -0.00001 2.61737 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61581 0.00000 0.00000 0.00001 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00002 0.00002 1.86270 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11098 0.00000 0.00000 -0.00002 -0.00002 2.11096 A5 2.25742 0.00000 0.00000 0.00001 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 -0.00003 -0.00003 1.95813 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 0.00000 0.00001 0.00001 2.15101 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14428 0.00000 0.00000 -0.00001 -0.00001 2.14427 A14 2.20986 0.00000 0.00000 0.00002 0.00002 2.20988 A15 1.95463 0.00000 0.00000 -0.00006 -0.00006 1.95456 A16 1.90236 0.00000 0.00000 0.00002 0.00002 1.90238 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00006 0.00006 1.93056 A19 1.91786 0.00000 0.00000 -0.00002 -0.00003 1.91783 A20 1.89766 0.00000 0.00000 0.00001 0.00001 1.89767 A21 1.91446 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0.00091 0.00000 0.00000 -0.00004 -0.00004 0.00087 D123 -0.00868 0.00000 0.00000 -0.00002 -0.00002 -0.00870 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000999 0.000006 NO RMS Displacement 0.000199 0.000004 NO Predicted change in Energy=-9.001920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991993 7.926437 6.673759 2 9 0 -2.015129 10.809010 2.836205 3 9 0 2.403732 9.481745 -0.007150 4 8 0 1.073336 8.394908 4.462077 5 7 0 1.118701 11.163812 5.087758 6 7 0 2.143108 10.900653 5.930210 7 7 0 2.714072 12.532927 4.472512 8 7 0 -0.509770 7.358324 6.485097 9 7 0 3.787284 4.284353 11.983319 10 6 0 3.070922 11.746180 5.522184 11 6 0 1.479780 12.132116 4.227240 12 6 0 -0.105671 10.394940 5.142155 13 6 0 -0.065336 9.168709 4.189067 14 6 0 -1.364249 8.316368 4.369070 15 6 0 -1.369474 7.100393 3.431477 16 6 0 -1.497203 7.857385 5.797650 17 6 0 -2.208271 7.236870 8.038711 18 6 0 -0.889691 7.008848 7.764468 19 6 0 2.997103 4.747397 11.271946 20 6 0 0.110875 6.432203 8.681652 21 6 0 -0.107465 6.402903 10.064264 22 6 0 0.833200 5.848365 10.917207 23 6 0 2.017825 5.319863 10.391893 24 6 0 2.251810 5.352179 9.013043 25 6 0 1.301850 5.905510 8.168728 26 6 0 0.057775 9.654076 2.747330 27 6 0 1.183325 9.331303 1.991534 28 6 0 1.306184 9.807793 0.696456 29 6 0 0.342931 10.607167 0.103568 30 6 0 -0.785617 10.935617 0.846328 31 6 0 -0.906641 10.458121 2.139943 32 1 0 4.037405 11.801758 6.002573 33 1 0 0.820664 12.508752 3.458330 34 1 0 0.916348 7.957558 5.317650 35 1 0 -2.220436 8.951975 4.132441 36 1 0 -2.756532 7.023372 8.944067 37 1 0 -1.010509 6.831412 10.484983 38 1 0 0.658901 5.831022 11.986853 39 1 0 3.170996 4.943531 8.609165 40 1 0 1.477149 5.927292 7.099652 41 1 0 1.959205 8.713965 2.423779 42 1 0 0.474213 10.962693 -0.911132 43 1 0 -1.571123 11.557711 0.434284 44 1 0 -0.944941 11.045901 4.894930 45 1 0 -0.214972 10.059327 6.173842 46 1 0 -0.487486 6.482619 3.612571 47 1 0 -2.263616 6.495399 3.598555 48 1 0 -1.361935 7.422245 2.387716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897991 0.000000 3 F 8.727392 5.419652 0.000000 4 O 4.651656 4.243814 4.788022 0.000000 5 N 5.467523 3.875082 5.517131 2.839078 0.000000 6 N 5.980643 5.183840 6.110112 3.094929 1.352180 7 N 7.656659 5.292894 5.428940 4.451441 2.190483 8 N 2.553385 5.242876 7.426081 2.770080 4.368778 9 N 9.349588 12.645506 13.141478 8.990621 10.099359 10 C 7.257789 5.827580 6.012183 4.042920 2.083038 11 C 6.608324 3.987477 5.080178 3.766572 1.344798 12 C 4.095140 3.022398 5.800549 2.419233 1.446793 13 C 4.035128 2.884877 4.878783 1.403522 2.487976 14 C 2.848366 2.997763 5.891272 2.440622 3.845710 15 C 3.718509 3.811176 5.633123 2.950462 5.044369 16 C 1.733993 4.213133 7.179940 2.946244 4.275437 17 C 1.718376 6.313760 9.541798 4.990222 5.932769 18 C 2.539939 6.324208 8.795447 4.084167 5.334992 19 C 8.192612 11.533748 12.246801 7.961127 9.107303 20 C 3.986497 7.605628 9.489582 4.752195 6.026600 21 C 4.705016 8.677430 10.826760 6.061920 6.995380 22 C 6.079255 9.900686 11.619363 6.943433 7.894173 23 C 6.761437 10.172702 11.207599 6.746161 7.943174 24 C 6.292577 9.281007 9.921707 5.599848 7.104004 25 C 4.975557 7.967588 8.991584 4.470860 6.097185 26 C 5.263333 2.374595 3.622205 2.357376 2.980347 27 C 6.428854 3.623147 2.346649 2.644336 3.598454 28 C 7.598815 4.075792 1.343868 4.028693 4.599725 29 C 7.840628 3.615037 2.350689 4.942083 5.074823 30 C 6.919697 2.342507 3.607508 4.794220 4.654915 31 C 5.595856 1.355230 4.064713 3.683675 3.645494 32 H 8.054877 6.902507 6.645909 4.771317 3.124531 33 H 6.772958 3.364206 4.866048 4.242059 2.133711 34 H 4.137043 4.783502 5.734888 0.973614 3.220848 35 H 2.846986 2.273973 6.228948 3.356771 4.117607 36 H 2.454642 7.224037 10.620555 6.052869 6.857973 37 H 4.432921 8.679537 11.347518 6.562190 7.241082 38 H 6.778552 10.754774 12.658132 7.960373 8.731986 39 H 7.115193 9.727631 9.768570 5.788828 7.436675 40 H 4.914387 7.362347 7.999957 3.634419 5.621152 41 H 6.572434 4.511611 2.587760 2.245266 3.715506 42 H 8.874909 4.501441 2.594886 5.985302 6.036761 43 H 7.357722 2.554784 4.505993 5.763645 5.389353 44 H 4.133487 2.332331 6.139265 3.359846 2.075983 45 H 3.537086 3.865541 6.737646 2.712962 2.044053 46 H 4.210468 4.653396 5.518720 2.610493 5.164260 47 H 3.469191 4.387500 6.610862 3.935613 5.954148 48 H 4.613183 3.478215 4.914994 3.343589 5.238616 6 7 8 9 10 6 N 0.000000 7 N 2.261682 0.000000 8 N 4.460242 6.420295 0.000000 9 N 9.116955 11.207274 7.625249 0.000000 10 C 1.319939 1.359458 5.744723 9.896378 0.000000 11 C 2.203773 1.320714 5.643166 11.272476 2.087477 12 C 2.435936 3.601439 3.344821 9.964733 3.472897 13 C 3.302792 4.373033 2.957494 9.972460 4.272783 14 C 4.627876 5.867092 2.474985 10.038537 5.723987 15 C 5.746641 6.875430 3.182799 10.375752 6.758070 16 C 4.746674 6.430515 1.302563 8.885655 6.005529 17 C 6.066596 8.061977 2.305076 7.760410 7.384895 18 C 5.263888 7.371536 1.379588 6.862629 6.569369 19 C 8.193046 10.340546 6.482980 1.159675 9.058044 20 C 5.627384 7.855720 2.463282 5.387972 6.854376 21 C 6.510394 8.763901 3.726273 4.831159 7.699561 22 C 7.218837 9.473920 4.871052 3.508467 8.300476 23 C 7.146155 9.356930 5.080071 2.595362 8.131459 24 C 6.348325 8.508423 4.247524 3.510053 7.330776 25 C 5.538062 7.718747 2.868319 4.832870 6.651859 26 C 4.004160 4.280181 4.423063 11.315770 4.599541 27 C 4.347093 4.329993 5.191467 11.492958 4.675484 28 C 5.411744 4.864885 6.542626 12.808495 5.491749 29 C 6.105452 5.330904 7.211518 13.891366 6.172576 30 C 5.867241 5.286628 6.683474 13.754392 6.115026 31 C 4.884970 4.780718 5.352253 12.531576 5.377701 32 H 2.098949 2.151025 6.376029 9.609540 1.080718 33 H 3.231878 2.148055 6.120318 12.211348 3.147169 34 H 3.246841 4.987993 1.937996 8.134240 4.363219 35 H 5.105863 6.106409 3.316789 10.932323 6.143080 36 H 6.937082 8.959772 3.347635 7.717564 8.244599 37 H 6.873862 9.084580 4.065399 5.634832 8.089647 38 H 8.036601 10.276410 5.828188 3.489839 9.088393 39 H 6.612160 8.655612 4.887836 3.492741 7.470977 40 H 5.152224 7.215696 2.524555 5.646784 6.236023 41 H 4.136483 4.399046 4.942459 10.693369 4.475529 42 H 7.042231 6.038726 8.286368 14.894412 6.981712 43 H 6.665767 5.968352 7.441348 14.662690 6.889908 44 H 3.260207 3.972161 4.039336 10.879235 4.124439 45 H 2.515498 4.194345 2.734813 9.116929 3.750631 46 H 5.640080 6.898964 3.003125 9.652743 6.634302 47 H 6.652977 7.873559 3.486078 10.573854 7.728412 48 H 6.077328 6.861434 4.185546 11.332979 6.940571 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342248 1.553591 0.000000 14 C 4.761150 2.549929 1.563989 0.000000 15 C 5.836928 3.921436 2.559815 1.535482 0.000000 16 C 5.440766 2.967359 2.521379 1.506380 2.487594 17 C 7.217512 4.773298 4.810814 3.917136 4.684956 18 C 6.661400 4.353944 4.257705 3.669269 4.360433 19 C 10.318150 8.893609 8.893464 8.911153 9.277744 20 C 7.362384 5.317727 5.263348 4.931981 5.495657 21 C 8.331511 6.337469 6.493796 6.138085 6.787711 22 C 9.201047 7.409727 7.556449 7.334707 7.902880 23 C 9.203219 7.604301 7.591325 7.529400 7.943014 24 C 8.334716 6.780186 6.573112 6.590052 6.879232 25 C 7.371405 5.594304 5.324975 5.230461 5.568237 26 C 3.217594 2.512127 1.526219 2.538042 3.004396 27 C 3.595945 3.566406 2.532735 3.629450 3.683365 28 C 4.230727 4.701311 3.806289 4.779504 4.687164 29 C 4.541208 5.062968 4.350535 5.133881 5.128818 30 C 4.241957 4.382783 3.848984 4.427752 4.661848 31 C 3.585258 3.107865 2.563063 3.124982 3.627204 32 H 3.130877 4.459208 5.201368 6.632808 7.612339 33 H 1.080514 2.856845 3.531977 4.814496 5.835048 34 H 4.351251 2.648802 1.924652 2.495930 3.085022 35 H 4.879947 2.752072 2.166711 1.092266 2.154958 36 H 8.142117 5.731410 5.869840 4.953876 5.684937 37 H 8.570785 6.485621 6.781952 6.303540 7.067755 38 H 10.029418 8.262192 8.512939 8.264424 8.883697 39 H 8.587039 7.243934 6.918326 7.065613 7.216396 40 H 6.837441 5.128060 4.621423 4.608395 4.789043 41 H 3.894365 3.805123 2.724298 3.871380 3.833950 42 H 5.364846 6.107445 5.433371 6.185751 6.097114 43 H 4.901476 5.065929 4.698205 5.102122 5.375083 44 H 2.739516 1.090525 2.189931 2.811173 4.229534 45 H 3.310272 1.090395 2.180578 2.759700 4.196276 46 H 6.013715 4.218017 2.779503 2.168788 1.091944 47 H 6.795648 4.716551 3.511086 2.172207 1.092439 48 H 5.800179 4.242882 2.824212 2.173758 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226535 1.365964 0.000000 19 C 7.735551 6.614167 5.702959 0.000000 20 C 3.596461 2.537578 1.474747 4.228299 0.000000 21 C 4.717084 3.035086 2.503619 3.719885 1.400052 22 C 5.973007 4.411829 3.775559 2.453660 2.420811 23 C 6.316765 5.203102 4.267281 1.435687 2.792612 24 C 5.538043 4.938998 3.764641 2.454357 2.420718 25 C 4.155302 3.756378 2.486691 3.720897 1.399614 26 C 3.866588 6.243122 5.750356 10.265682 6.752738 27 C 4.883051 7.242785 6.558808 10.508475 7.369709 28 C 6.138831 8.536379 7.912822 11.845160 8.751385 29 C 6.585587 8.990775 8.553166 12.888530 9.542940 30 C 5.873453 8.211885 7.955564 12.700258 9.081670 31 C 4.526743 6.845887 6.597958 11.456224 7.748375 32 H 6.799409 7.999534 7.095952 8.866371 7.171278 33 H 5.699135 7.612298 7.191459 11.226225 8.044336 34 H 2.462857 4.205569 3.185710 7.077311 3.780477 35 H 2.119932 4.266226 4.328769 9.791513 5.699086 36 H 3.490190 1.079740 2.208338 6.610855 2.939449 37 H 4.822924 2.753775 2.728972 4.585126 2.160757 38 H 6.860115 5.077884 4.649081 2.674420 3.403837 39 H 6.179584 5.875487 4.633382 2.675651 3.403783 40 H 3.777200 4.022331 2.685829 4.594611 2.150434 41 H 4.905455 7.146827 6.288608 9.751972 6.912578 42 H 7.650958 10.058686 9.631155 13.907633 10.615030 43 H 6.516408 8.769433 8.653791 13.590585 9.854899 44 H 3.359543 5.097851 4.953292 9.791691 6.061371 45 H 2.575691 3.926479 3.505817 8.032726 4.421687 46 H 2.772017 4.808401 4.204394 8.591821 5.104524 47 H 2.697854 4.501981 4.416575 9.466341 5.610711 48 H 3.440245 5.717027 5.413258 10.251125 6.539341 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788416 2.425798 1.398935 0.000000 25 C 2.413840 2.788734 2.407917 1.386170 0.000000 26 C 8.008430 9.046083 9.003696 7.910706 6.707535 27 C 8.683929 9.587549 9.346340 8.141049 7.064548 28 C 10.067150 10.971078 10.707449 9.482212 8.429869 29 C 10.821005 11.824609 11.688049 10.518435 9.384664 30 C 10.294451 11.398391 11.424263 10.348719 9.125625 31 C 8.937468 10.065648 10.151299 9.126114 7.870829 32 H 7.926217 8.358436 8.084541 7.338143 6.851367 33 H 9.043294 9.999788 10.059206 9.171671 8.125404 34 H 5.098577 5.984201 5.823971 4.714594 3.533860 35 H 6.793301 8.061647 8.386646 7.535237 6.162716 36 H 2.942342 4.261467 5.271871 5.280258 4.280330 37 H 1.084487 2.133649 3.385890 3.872655 3.401373 38 H 2.147258 1.083892 2.156816 3.407373 3.872597 39 H 3.872388 3.407503 2.156281 1.083981 2.147812 40 H 3.395016 3.872290 3.391187 2.142877 1.083572 41 H 8.245553 9.034261 8.661074 7.403082 6.428373 42 H 11.899132 12.891657 12.727240 11.538066 10.426118 43 H 11.020474 12.176580 12.285979 11.256934 10.001149 44 H 6.998629 8.151319 8.472432 7.719880 6.495340 45 H 5.340072 6.428871 6.726058 6.025223 4.851238 46 H 6.463367 7.450114 7.320368 6.160093 4.928828 47 H 6.816373 7.973180 8.115545 7.142318 5.826406 48 H 7.844879 8.946951 8.939219 7.825553 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393655 0.000000 28 C 2.405876 1.385412 0.000000 29 C 2.824743 2.428685 1.385053 0.000000 30 C 2.442840 2.786046 2.381193 1.390393 0.000000 31 C 1.394814 2.379013 2.720878 2.393840 1.384229 32 H 5.571948 5.507936 6.292086 7.062185 7.113270 33 H 3.039194 3.518409 3.893438 3.885703 3.446368 34 H 3.197165 3.608531 4.993073 5.876724 5.635444 35 H 2.757122 4.038931 4.997546 5.053942 4.097813 36 H 7.296607 8.317856 9.606339 10.030188 9.206712 37 H 8.305417 9.121461 10.490052 11.129327 10.478490 38 H 10.017280 10.603462 11.987776 12.811084 12.339158 39 H 8.138950 8.185135 9.473624 10.602826 10.574570 40 H 5.903071 6.145445 7.489222 8.493108 8.325112 41 H 2.145677 1.081633 2.146286 3.402931 3.867575 42 H 3.907715 3.404371 2.147162 1.083166 2.162538 43 H 3.409885 3.868967 3.377846 2.162524 1.083421 44 H 2.748600 3.987364 4.922160 4.980788 4.053236 45 H 3.461157 4.469559 5.690250 6.120426 5.429174 46 H 3.332280 3.678909 4.772605 5.478557 5.250730 47 H 4.011319 4.744077 5.669004 5.992967 5.429067 48 H 2.669451 3.206214 3.958543 4.274065 3.879665 31 32 33 34 35 31 C 0.000000 32 H 6.416297 0.000000 33 H 2.987779 4.161783 0.000000 34 H 4.435529 4.998799 4.917275 0.000000 35 H 2.822158 7.125955 4.727936 3.497570 0.000000 36 H 7.843194 8.811523 8.542777 5.245345 5.211397 37 H 9.099643 8.383184 9.217334 5.628705 6.805550 38 H 10.991934 9.103603 10.833003 7.004764 8.928758 39 H 9.428079 7.387846 9.449219 5.000188 8.073180 40 H 7.128084 6.501373 7.550220 2.758988 5.623627 41 H 3.366856 5.163444 4.094751 3.167679 4.521678 42 H 3.386799 7.823022 4.647851 6.929938 6.061497 43 H 2.135394 7.907022 3.971144 6.557124 4.570321 44 H 2.817252 5.159648 2.705756 3.630558 2.567645 45 H 4.112151 4.598708 3.800820 2.535819 3.068457 46 H 4.260157 7.381056 6.168414 2.655840 3.061225 47 H 4.435323 8.581353 6.759650 3.899406 2.514292 48 H 3.079809 7.835827 5.637598 3.749885 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.336636 0.000000 38 H 4.727095 2.458317 0.000000 39 H 6.290746 4.956589 4.301981 0.000000 40 H 4.746294 4.297248 4.956161 2.472961 0.000000 41 H 8.222556 8.794670 10.072465 7.344632 5.464587 42 H 11.094183 12.212425 13.882585 11.581840 9.514925 43 H 9.715031 11.120646 13.085482 11.535327 9.242333 44 H 5.988164 7.001065 8.947774 8.244720 6.076799 45 H 4.832255 5.444102 7.241085 6.600526 4.560056 46 H 5.819436 6.901106 8.477464 6.381163 4.040781 47 H 5.394091 7.007573 8.907640 7.553114 5.154973 48 H 6.714889 8.126396 9.937766 8.086898 5.700668 41 42 43 44 45 41 H 0.000000 42 H 4.287611 0.000000 43 H 4.950576 2.519442 0.000000 44 H 4.469740 5.977564 4.533367 0.000000 45 H 4.538724 7.175507 6.084968 1.772512 0.000000 46 H 3.518298 6.438929 6.085420 4.762064 4.407631 47 H 4.912672 6.913009 6.009922 4.911879 4.850838 48 H 3.563679 5.175772 4.578399 4.426159 4.754416 46 47 48 46 H 0.000000 47 H 1.776232 0.000000 48 H 1.774211 1.771497 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322032 0.0729801 0.0655220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5576312537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5151769533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000128 0.000089 -0.000090 Rot= 1.000000 -0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2899 1496. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000001563 0.000002778 -0.000004104 2 9 0.000003707 0.000001509 -0.000000991 3 9 0.000000008 -0.000000463 -0.000002641 4 8 0.000003506 -0.000009391 -0.000001705 5 7 0.000002346 0.000006726 0.000000351 6 7 0.000006236 0.000004032 0.000001628 7 7 -0.000000760 -0.000000789 0.000002802 8 7 -0.000008506 -0.000001508 0.000005159 9 7 -0.000001789 -0.000003401 -0.000002047 10 6 0.000000657 -0.000003675 -0.000000201 11 6 0.000002631 -0.000002281 0.000003053 12 6 -0.000002646 -0.000001817 0.000000523 13 6 -0.000001252 0.000003673 -0.000000921 14 6 0.000004399 0.000002734 0.000004331 15 6 -0.000003588 0.000005522 0.000000570 16 6 -0.000007553 0.000005620 -0.000002078 17 6 0.000001057 0.000000156 -0.000001588 18 6 0.000003258 -0.000003249 0.000003701 19 6 0.000008623 -0.000004912 0.000004098 20 6 -0.000000234 0.000000733 0.000005035 21 6 -0.000000286 -0.000003515 -0.000002681 22 6 -0.000003068 0.000001237 -0.000004444 23 6 -0.000004757 0.000000431 -0.000004325 24 6 -0.000004740 0.000000186 -0.000003651 25 6 0.000003980 -0.000002515 -0.000001696 26 6 -0.000003434 -0.000001878 -0.000001570 27 6 0.000003551 -0.000003343 -0.000002997 28 6 -0.000002676 0.000000301 0.000007224 29 6 0.000000297 0.000002964 -0.000006148 30 6 0.000002049 0.000001020 0.000005177 31 6 -0.000002366 0.000004085 0.000000187 32 1 0.000002867 -0.000001032 -0.000001839 33 1 0.000002349 0.000001243 0.000000113 34 1 0.000000101 0.000002928 -0.000002301 35 1 -0.000002572 -0.000001538 0.000002539 36 1 0.000003923 0.000000734 -0.000000330 37 1 0.000002430 0.000000048 0.000001254 38 1 0.000000658 -0.000001284 0.000002481 39 1 0.000001850 -0.000003197 -0.000001856 40 1 -0.000000013 -0.000001468 0.000000404 41 1 -0.000001891 0.000000383 -0.000000371 42 1 -0.000001698 0.000000778 0.000001870 43 1 -0.000000959 0.000002344 0.000001253 44 1 -0.000000525 -0.000001384 -0.000001518 45 1 -0.000000014 0.000002571 0.000002663 46 1 -0.000000675 -0.000000633 -0.000000820 47 1 -0.000001949 0.000000154 -0.000001266 48 1 -0.000000968 -0.000001613 -0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009391 RMS 0.000003043 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 0.000016880 RMS 0.000002577 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 DE= 5.33D-09 DEPred=-9.00D-11 R=-5.92D+01 Trust test=-5.92D+01 RLast= 8.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00089 0.00278 0.00344 0.00483 Eigenvalues --- 0.00674 0.00839 0.01006 0.01262 0.01564 Eigenvalues --- 0.01754 0.01807 0.01878 0.02041 0.02073 Eigenvalues --- 0.02128 0.02153 0.02162 0.02171 0.02209 Eigenvalues --- 0.02214 0.02220 0.02239 0.02246 0.02248 Eigenvalues --- 0.02262 0.02264 0.02280 0.02329 0.02348 Eigenvalues --- 0.02473 0.02520 0.02852 0.03127 0.04476 Eigenvalues --- 0.04891 0.05051 0.05201 0.05402 0.05551 Eigenvalues --- 0.05648 0.05867 0.06454 0.06943 0.07517 Eigenvalues --- 0.07734 0.08303 0.08350 0.09415 0.12166 Eigenvalues --- 0.13184 0.14908 0.15178 0.15550 0.15768 Eigenvalues --- 0.15827 0.15949 0.15992 0.16000 0.16008 Eigenvalues --- 0.16013 0.16076 0.16087 0.16976 0.18032 Eigenvalues --- 0.18299 0.18757 0.20620 0.20808 0.21920 Eigenvalues --- 0.22120 0.22440 0.22718 0.23123 0.23444 Eigenvalues --- 0.23708 0.24357 0.24613 0.24756 0.24921 Eigenvalues --- 0.25055 0.25194 0.25504 0.26022 0.26782 Eigenvalues --- 0.28876 0.29149 0.29400 0.30280 0.32192 Eigenvalues --- 0.32540 0.33315 0.33847 0.34259 0.34557 Eigenvalues --- 0.34613 0.34734 0.34968 0.35077 0.35424 Eigenvalues --- 0.35498 0.35517 0.35567 0.35592 0.35630 Eigenvalues --- 0.35815 0.35973 0.36079 0.36508 0.37537 Eigenvalues --- 0.38835 0.39144 0.39528 0.42327 0.42756 Eigenvalues --- 0.43075 0.44526 0.45235 0.45853 0.46266 Eigenvalues --- 0.46586 0.46939 0.47174 0.47290 0.47557 Eigenvalues --- 0.48274 0.48650 0.49160 0.50349 0.51057 Eigenvalues --- 0.52957 0.53286 0.54277 0.55512 0.59701 Eigenvalues --- 0.62553 0.67618 1.26746 Eigenvalue 1 is 1.86D-08 Eigenvector: D73 D75 D74 D76 D63 1 0.32852 0.31850 0.30960 0.29958 -0.26860 D67 D65 D64 D68 D66 1 -0.26521 -0.26180 -0.19734 -0.19395 -0.19054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.38141274D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01090 0.80500 0.19192 -0.01378 0.00596 Iteration 1 RMS(Cart)= 0.00019809 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 3.27677 0.00000 -0.00001 0.00001 0.00001 3.27678 R2 3.24726 0.00001 0.00002 0.00000 0.00002 3.24728 R3 2.56101 0.00000 -0.00001 0.00000 -0.00001 2.56100 R4 2.53954 0.00000 0.00001 0.00001 0.00002 2.53956 R5 2.65227 0.00001 0.00001 0.00001 0.00002 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55525 0.00001 0.00001 0.00000 0.00002 2.55526 R8 2.54130 0.00000 0.00000 0.00000 -0.00001 2.54129 R9 2.73404 0.00001 0.00002 0.00000 0.00002 2.73406 R10 2.49432 0.00000 0.00000 0.00000 -0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 0.00000 0.00001 0.00000 2.49579 R13 2.46149 0.00000 0.00000 -0.00001 -0.00001 2.46148 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93586 0.00001 0.00001 -0.00001 0.00000 2.93586 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95551 0.00001 0.00002 0.00000 0.00002 2.95553 R22 2.88414 0.00000 0.00001 0.00001 0.00001 2.88415 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06348 0.00000 0.00001 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 -0.00001 0.00000 0.00000 2.04041 R31 2.78687 0.00001 0.00001 0.00000 0.00001 2.78688 R32 2.71306 0.00001 0.00002 0.00001 0.00003 2.71309 R33 2.64571 0.00000 -0.00001 0.00000 -0.00001 2.64571 R34 2.64489 0.00000 0.00001 0.00000 0.00001 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04826 0.00000 0.00001 0.00000 0.00001 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00000 -0.00001 2.61948 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 2.63363 0.00000 0.00001 0.00000 0.00001 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04398 R47 2.61737 0.00000 0.00001 0.00000 0.00000 2.61737 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61581 0.00000 -0.00001 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 -0.00001 1.56298 A2 1.86270 0.00000 -0.00002 0.00000 -0.00002 1.86268 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11096 0.00000 0.00002 0.00000 0.00002 2.11098 A5 2.25742 0.00000 -0.00001 0.00000 -0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95813 0.00001 0.00003 0.00000 0.00002 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12252 0.00000 0.00001 0.00000 0.00002 2.12253 A11 2.15101 0.00000 -0.00001 0.00000 -0.00002 2.15099 A12 1.92902 0.00000 0.00000 0.00000 0.00001 1.92903 A13 2.14427 0.00000 0.00001 0.00001 0.00002 2.14429 A14 2.20988 0.00000 -0.00002 -0.00001 -0.00003 2.20985 A15 1.95456 0.00002 0.00006 0.00001 0.00008 1.95464 A16 1.90238 0.00000 -0.00002 0.00001 -0.00001 1.90237 A17 1.85873 -0.00001 0.00000 -0.00001 -0.00001 1.85873 A18 1.93056 -0.00001 -0.00006 -0.00001 -0.00007 1.93049 A19 1.91783 0.00000 0.00002 0.00000 0.00002 1.91785 A20 1.89767 0.00000 -0.00001 -0.00001 -0.00001 1.89765 A21 1.91441 0.00001 0.00005 0.00000 0.00005 1.91445 A22 1.92937 0.00000 -0.00001 0.00000 -0.00001 1.92936 A23 1.86883 0.00000 -0.00001 0.00001 0.00000 1.86883 A24 1.91556 0.00000 -0.00003 -0.00001 -0.00004 1.91552 A25 1.90774 0.00000 0.00002 0.00001 0.00003 1.90776 A26 1.92733 0.00000 -0.00002 0.00000 -0.00002 1.92731 A27 1.94349 0.00000 0.00000 0.00001 0.00001 1.94350 A28 1.92677 0.00000 0.00002 0.00000 0.00002 1.92679 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88489 A30 1.91504 0.00000 -0.00001 0.00000 -0.00001 1.91503 A31 1.90274 0.00000 -0.00002 0.00000 -0.00002 1.90271 A32 1.88975 0.00000 -0.00002 0.00000 -0.00002 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00001 1.92199 A34 1.92619 0.00000 0.00001 0.00000 0.00001 1.92620 A35 1.92850 0.00000 0.00003 0.00000 0.00003 1.92853 A36 1.89909 0.00000 -0.00001 0.00000 -0.00001 1.89908 A37 1.89611 0.00000 -0.00002 0.00000 -0.00002 1.89609 A38 1.89123 0.00000 -0.00002 0.00000 -0.00002 1.89121 A39 1.98460 0.00000 -0.00001 0.00000 -0.00001 1.98459 A40 2.14494 0.00001 0.00002 -0.00001 0.00002 2.14495 A41 2.15357 0.00000 -0.00001 0.00000 -0.00001 2.15356 A42 1.92599 0.00000 0.00001 0.00000 0.00001 1.92600 A43 2.11040 0.00000 0.00002 0.00001 0.00003 2.11043 A44 2.24656 0.00000 -0.00003 0.00000 -0.00003 2.24652 A45 1.99296 -0.00001 -0.00002 0.00001 -0.00002 1.99294 A46 2.08169 0.00000 0.00001 0.00000 0.00001 2.08170 A47 2.20848 0.00000 0.00002 -0.00001 0.00001 2.20849 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00001 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09983 0.00000 0.00001 0.00000 0.00001 2.09984 A53 2.07674 0.00000 -0.00001 0.00000 -0.00001 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09192 0.00000 0.00000 0.00000 0.00001 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09765 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A62 2.09980 0.00000 0.00001 0.00000 0.00001 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08480 0.00000 0.00001 0.00000 0.00001 2.08481 A65 2.09221 0.00000 -0.00001 0.00000 0.00000 2.09221 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 -0.00001 0.00000 -0.00001 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00001 0.00000 0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07590 0.00000 -0.00001 0.00000 -0.00002 2.07588 A74 2.13764 0.00000 0.00001 0.00000 0.00002 2.13766 A75 2.06253 0.00000 -0.00001 0.00000 -0.00002 2.06251 A76 2.10151 0.00000 0.00001 0.00000 0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 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0.00014 0.00004 0.00018 0.30836 D68 -2.84815 0.00000 0.00010 0.00002 0.00012 -2.84803 D69 -0.01460 0.00000 -0.00001 0.00002 0.00001 -0.01460 D70 3.13818 0.00000 -0.00006 0.00004 -0.00002 3.13817 D71 3.10376 0.00000 0.00002 0.00000 0.00002 3.10378 D72 -0.02664 0.00000 -0.00002 0.00002 -0.00001 -0.02664 D73 2.83232 0.00000 -0.00012 0.00006 -0.00006 2.83226 D74 -0.30749 0.00000 -0.00010 0.00004 -0.00006 -0.30755 D75 -0.32098 0.00000 -0.00007 0.00004 -0.00004 -0.32101 D76 2.82239 0.00000 -0.00006 0.00002 -0.00003 2.82236 D77 3.13157 0.00000 0.00004 -0.00002 0.00001 3.13158 D78 -0.02913 0.00000 -0.00001 -0.00001 -0.00002 -0.02915 D79 -0.01179 0.00000 0.00002 -0.00001 0.00001 -0.01178 D80 3.11070 0.00000 -0.00003 0.00000 -0.00002 3.11067 D81 -3.13521 0.00000 -0.00002 0.00001 -0.00001 -3.13522 D82 0.00041 0.00000 -0.00002 0.00002 0.00000 0.00040 D83 0.00812 0.00000 -0.00001 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00729 0.00000 -0.00002 0.00001 -0.00001 0.00728 D86 3.13908 0.00000 -0.00003 0.00001 -0.00002 3.13906 D87 -3.11544 0.00000 0.00003 0.00000 0.00002 -3.11542 D88 0.01634 0.00000 0.00002 -0.00001 0.00001 0.01636 D89 3.13873 0.00000 0.00001 -0.00001 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00691 0.00000 0.00001 0.00000 0.00001 0.00692 D92 -3.13085 0.00000 0.00001 0.00000 0.00001 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00457 0.00000 0.00001 -0.00001 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D98 -3.13563 0.00000 -0.00001 0.00001 -0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10888 0.00000 0.00001 -0.00002 0.00000 -3.10888 D102 0.02626 0.00000 0.00000 -0.00001 -0.00001 0.02625 D103 0.00140 0.00000 0.00002 0.00000 0.00002 0.00142 D104 3.13654 0.00000 0.00001 0.00000 0.00001 3.13656 D105 -0.02326 0.00000 -0.00004 0.00002 -0.00002 -0.02327 D106 3.10762 0.00000 -0.00004 0.00001 -0.00002 3.10760 D107 -3.13274 0.00000 -0.00005 0.00001 -0.00004 -3.13278 D108 -0.00186 0.00000 -0.00004 0.00000 -0.00005 -0.00190 D109 3.13967 0.00000 0.00002 0.00001 0.00003 3.13970 D110 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D111 0.00458 0.00000 0.00003 0.00000 0.00003 0.00461 D112 -3.13511 0.00000 0.00002 0.00000 0.00001 -3.13509 D113 -3.14068 0.00000 -0.00002 -0.00001 -0.00003 -3.14071 D114 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 D115 -0.00100 0.00000 -0.00001 0.00000 -0.00001 -0.00102 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00058 0.00000 -0.00001 0.00000 -0.00002 0.00056 D118 3.14119 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14012 0.00000 -0.00002 0.00000 -0.00003 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13194 0.00000 0.00004 0.00000 0.00004 3.13198 D122 0.00087 0.00000 0.00004 0.00001 0.00005 0.00092 D123 -0.00870 0.00000 0.00002 0.00000 0.00001 -0.00868 D124 -3.13976 0.00000 0.00001 0.00001 0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001099 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-5.745091D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926210 6.673679 2 9 0 -2.014825 10.809366 2.836358 3 9 0 2.403496 9.481163 -0.007385 4 8 0 1.073342 8.394760 4.462051 5 7 0 1.118739 11.163843 5.087816 6 7 0 2.143221 10.900665 5.930186 7 7 0 2.713952 12.533207 4.472700 8 7 0 -0.509810 7.358348 6.485099 9 7 0 3.787378 4.284565 11.983366 10 6 0 3.070933 11.746333 5.522231 11 6 0 1.479686 12.132310 4.227431 12 6 0 -0.105590 10.394881 5.142176 13 6 0 -0.065279 9.168664 4.189067 14 6 0 -1.364258 8.316408 4.369072 15 6 0 -1.369615 7.100461 3.431436 16 6 0 -1.497247 7.857371 5.797635 17 6 0 -2.208347 7.236637 8.038627 18 6 0 -0.889733 7.008752 7.764430 19 6 0 2.997193 4.747570 11.271974 20 6 0 0.110861 6.432168 8.681628 21 6 0 -0.107506 6.402833 10.064230 22 6 0 0.833189 5.848369 10.917191 23 6 0 2.017869 5.319966 10.391898 24 6 0 2.251875 5.352313 9.013049 25 6 0 1.301892 5.905573 8.168720 26 6 0 0.057834 9.654018 2.747319 27 6 0 1.183250 9.330996 1.991421 28 6 0 1.306095 9.807476 0.696342 29 6 0 0.342985 10.607090 0.103540 30 6 0 -0.785422 10.935782 0.846408 31 6 0 -0.906460 10.458273 2.140016 32 1 0 4.037447 11.801934 6.002555 33 1 0 0.820510 12.509020 3.458607 34 1 0 0.916356 7.957502 5.317669 35 1 0 -2.220417 8.952071 4.132483 36 1 0 -2.756594 7.023034 8.943964 37 1 0 -1.010578 6.831284 10.484946 38 1 0 0.658877 5.831014 11.986839 39 1 0 3.171109 4.943739 8.609192 40 1 0 1.477215 5.927379 7.099650 41 1 0 1.959024 8.713479 2.423592 42 1 0 0.474257 10.962601 -0.911163 43 1 0 -1.570830 11.558060 0.434450 44 1 0 -0.944891 11.045798 4.894934 45 1 0 -0.214902 10.059276 6.173866 46 1 0 -0.487710 6.482564 3.612526 47 1 0 -2.263835 6.495565 3.598465 48 1 0 -1.362007 7.422316 2.387674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898231 0.000000 3 F 8.727361 5.419645 0.000000 4 O 4.651727 4.243816 4.788052 0.000000 5 N 5.467736 3.874783 5.517525 2.839271 0.000000 6 N 5.980934 5.183576 6.110440 3.095096 1.352188 7 N 7.656868 5.292502 5.429780 4.451793 2.190486 8 N 2.553378 5.242892 7.426039 2.770062 4.368795 9 N 9.349628 12.645408 13.141456 8.990543 10.099243 10 C 7.258058 5.827243 6.012746 4.043191 2.083043 11 C 6.608493 3.987089 5.080912 3.766888 1.344795 12 C 4.095328 3.022214 5.800722 2.419284 1.446804 13 C 4.035245 2.884867 4.878803 1.403533 2.488049 14 C 2.848386 2.997882 5.891180 2.440630 3.845745 15 C 3.718390 3.811350 5.632903 2.950494 5.044460 16 C 1.733997 4.213233 7.179886 2.946269 4.275510 17 C 1.718385 6.313909 9.541766 4.990253 5.932937 18 C 2.539955 6.324271 8.795413 4.084163 5.335073 19 C 8.192654 11.533660 12.246768 7.961046 9.107193 20 C 3.986518 7.605629 9.489547 4.752154 6.026612 21 C 4.705033 8.677415 10.826757 6.061896 6.995398 22 C 6.079274 9.900634 11.619355 6.943386 7.894138 23 C 6.761460 10.172626 11.207558 6.746078 7.943086 24 C 6.292596 9.280931 9.921624 5.599733 7.103896 25 C 4.975580 7.967552 8.991500 4.470758 6.097124 26 C 5.263426 2.374589 3.622210 2.357391 2.980439 27 C 6.428874 3.623145 2.346652 2.644359 3.598771 28 C 7.598822 4.075777 1.343876 4.028710 4.599986 29 C 7.840699 3.615035 2.350685 4.942109 5.074916 30 C 6.919826 2.342502 3.607503 4.794233 4.654823 31 C 5.596006 1.355224 4.064712 3.683686 3.645379 32 H 8.055186 6.902173 6.646438 4.771572 3.124542 33 H 6.773089 3.363798 4.866915 4.242400 2.133720 34 H 4.137111 4.783499 5.734922 0.973613 3.220934 35 H 2.847024 2.274149 6.228885 3.356793 4.117592 36 H 2.454665 7.224222 10.620526 6.052899 6.858162 37 H 4.432946 8.679548 11.347545 6.562198 7.241138 38 H 6.778575 10.754719 12.658147 7.960339 8.731956 39 H 7.115220 9.727544 9.768462 5.788692 7.436532 40 H 4.914413 7.362323 7.999832 3.634283 5.621080 41 H 6.572408 4.511606 2.587768 2.245291 3.715972 42 H 8.874967 4.501435 2.594887 5.985327 6.036853 43 H 7.357873 2.554768 4.505994 5.763652 5.389157 44 H 4.133616 2.332037 6.139422 3.359859 2.075983 45 H 3.537309 3.865400 6.737810 2.713023 2.044057 46 H 4.210307 4.653572 5.518553 2.610568 5.164449 47 H 3.469011 4.387675 6.610592 3.935666 5.954225 48 H 4.613124 3.478448 4.914690 3.343593 5.238692 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460327 6.420402 0.000000 9 N 9.116854 11.207250 7.625280 0.000000 10 C 1.319936 1.359456 5.744846 9.896340 0.000000 11 C 2.203770 1.320714 5.643216 11.272403 2.087475 12 C 2.435966 3.601452 3.344753 9.964589 3.472918 13 C 3.302847 4.373182 2.957468 9.972386 4.272883 14 C 4.627944 5.867191 2.474981 10.038554 5.724079 15 C 5.746766 6.875643 3.182865 10.375903 6.758255 16 C 4.746811 6.430637 1.302560 8.885689 6.005675 17 C 6.066858 8.062166 2.305057 7.760439 7.385147 18 C 5.264053 7.371678 1.379582 6.862651 6.569552 19 C 8.192957 10.340527 6.483008 1.159674 9.058017 20 C 5.627468 7.855816 2.463286 5.387991 6.854500 21 C 6.510498 8.763978 3.726262 4.831176 7.699690 22 C 7.218871 9.473954 4.871049 3.508482 8.300547 23 C 7.146103 9.356938 5.080082 2.595378 8.131469 24 C 6.348233 8.508439 4.247542 3.510076 7.330768 25 C 5.538033 7.718809 2.868343 4.832891 6.651908 26 C 4.004199 4.280377 4.423045 11.315701 4.599639 27 C 4.347330 4.330584 5.191430 11.492907 4.675877 28 C 5.411928 4.865444 6.542588 12.808443 5.492087 29 C 6.105476 5.331133 7.211511 13.891308 6.172664 30 C 5.867110 5.286528 6.683475 13.754309 6.114882 31 C 4.884839 4.780601 5.352253 12.531493 5.377558 32 H 2.098956 2.151013 6.376194 9.609551 1.080718 33 H 3.231883 2.148044 6.120362 12.211285 3.147163 34 H 3.246935 4.988227 1.937996 8.134171 4.363403 35 H 5.105888 6.106413 3.316766 10.932318 6.143100 36 H 6.937367 8.959971 3.347609 7.717561 8.244870 37 H 6.874020 9.084666 4.065383 5.634840 8.089808 38 H 8.036646 10.276429 5.828182 3.489847 9.088463 39 H 6.612004 8.655610 4.887870 3.492756 7.470920 40 H 5.152163 7.215771 2.524601 5.646802 6.236058 41 H 4.136896 4.399895 4.942405 10.693336 4.476171 42 H 7.042253 6.038958 8.286358 14.894355 6.981799 43 H 6.665543 5.968059 7.441352 14.662592 6.889624 44 H 3.260252 3.972127 4.039209 10.879085 4.124450 45 H 2.515563 4.194339 2.734749 9.116788 3.750666 46 H 5.640298 6.899334 3.003192 9.652902 6.634619 47 H 6.653117 7.873739 3.486209 10.574132 7.728595 48 H 6.077411 6.861631 4.185598 11.333091 6.940715 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342393 1.553592 0.000000 14 C 4.761218 2.549899 1.563997 0.000000 15 C 5.837091 3.921427 2.559836 1.535486 0.000000 16 C 5.440843 2.967371 2.521411 1.506384 2.487590 17 C 7.217646 4.773418 4.810881 3.917145 4.684894 18 C 6.661483 4.353960 4.257718 3.669277 4.360452 19 C 10.318081 8.893470 8.893390 8.911167 9.277885 20 C 7.362416 5.317675 5.263320 4.931984 5.495721 21 C 8.331525 6.337433 6.493777 6.138079 6.787751 22 C 9.201020 7.409647 7.556405 7.334701 7.902950 23 C 9.203169 7.604171 7.591251 7.529400 7.943126 24 C 8.334674 6.780029 6.573017 6.590053 6.879362 25 C 7.371406 5.594180 5.324900 5.230468 5.568354 26 C 3.217814 2.512155 1.526225 2.538036 3.004376 27 C 3.596523 3.566542 2.532751 3.629381 3.683211 28 C 4.231262 4.701419 3.806294 4.779436 4.687012 29 C 4.541461 5.063014 4.350549 5.133874 5.128774 30 C 4.241899 4.382735 3.848984 4.427791 4.661902 31 C 3.585164 3.107793 2.563062 3.125037 3.627282 32 H 3.130871 4.459238 5.201462 6.632916 7.612543 33 H 1.080516 2.856860 3.532162 4.814577 5.835228 34 H 4.351435 2.648771 1.924647 2.495966 3.085135 35 H 4.879928 2.752031 2.166733 1.092269 2.154946 36 H 8.142263 5.731558 5.869919 4.953892 5.684864 37 H 8.570810 6.485632 6.781963 6.303538 7.067770 38 H 10.029380 8.262124 8.512905 8.264419 8.883760 39 H 8.586984 7.243749 6.918216 7.065625 7.216563 40 H 6.837457 5.127918 4.621332 4.608414 4.789191 41 H 3.895126 3.805317 2.724316 3.871273 3.833720 42 H 5.365096 6.107490 5.433383 6.185738 6.097060 43 H 4.901237 5.065827 4.698196 5.102180 5.375184 44 H 2.739460 1.090526 2.189885 2.811044 4.229409 45 H 3.310243 1.090396 2.180597 2.759690 4.196293 46 H 6.014016 4.218064 2.779565 2.168797 1.091946 47 H 6.795766 4.716537 3.511113 2.172220 1.092441 48 H 5.800343 4.242877 2.824226 2.173785 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226546 1.365964 0.000000 19 C 7.735582 6.614199 5.702982 0.000000 20 C 3.596474 2.537587 1.474751 4.228318 0.000000 21 C 4.717085 3.035100 2.503617 3.719905 1.400047 22 C 5.973012 4.411843 3.775560 2.453679 2.420810 23 C 6.316780 5.203116 4.267287 1.435704 2.792615 24 C 5.538061 4.939004 3.764644 2.454374 2.420717 25 C 4.155326 3.756385 2.486699 3.720914 1.399618 26 C 3.866606 6.243176 5.750367 10.265613 6.752714 27 C 4.883022 7.242788 6.558789 10.508418 7.369674 28 C 6.138797 8.536373 7.912799 11.845103 8.751348 29 C 6.585600 8.990820 8.553179 12.888472 9.542927 30 C 5.873497 8.211967 7.955594 12.700180 9.081659 31 C 4.526798 6.845981 6.597993 11.456146 7.748364 32 H 6.799588 7.999842 7.096189 8.866395 7.171464 33 H 5.699200 7.612396 7.191522 11.226163 8.044357 34 H 2.462899 4.205595 3.185706 7.077237 3.780434 35 H 2.119924 4.266242 4.328770 9.791507 5.699078 36 H 3.490194 1.079739 2.208319 6.610857 2.939429 37 H 4.822922 2.753804 2.728975 4.585139 2.160758 38 H 6.860119 5.077906 4.649085 2.674435 3.403840 39 H 6.179616 5.875498 4.633394 2.675656 3.403790 40 H 3.777239 4.022338 2.685842 4.594624 2.150440 41 H 4.905395 7.146794 6.288566 9.751928 6.912532 42 H 7.650964 10.058723 9.631163 13.907575 10.615013 43 H 6.516462 8.769529 8.653827 13.590495 9.854888 44 H 3.359469 5.097924 4.953260 9.791544 6.061290 45 H 2.575722 3.926633 3.505851 8.032589 4.421641 46 H 2.771996 4.808283 4.204379 8.591966 5.104568 47 H 2.697874 4.501922 4.416648 9.466607 5.610860 48 H 3.440262 5.716995 5.413279 10.251228 6.539388 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407735 1.399503 0.000000 24 C 2.788414 2.425799 1.398939 0.000000 25 C 2.413841 2.788736 2.407920 1.386167 0.000000 26 C 8.008416 9.046046 9.003629 7.910617 6.707466 27 C 8.683918 9.587524 9.346281 8.140955 7.064462 28 C 10.067134 10.971049 10.707389 9.482120 8.429786 29 C 10.821001 11.824583 11.687995 10.518360 9.384609 30 C 10.294437 11.398348 11.424194 10.348639 9.125576 31 C 8.937454 10.065604 10.151229 9.126034 7.870779 32 H 7.926419 8.358580 8.084611 7.338185 6.851467 33 H 9.043283 9.999745 10.059159 9.171646 8.125417 34 H 5.098542 5.984146 5.823892 4.714494 3.533771 35 H 6.793278 8.061621 8.386628 7.535223 6.162712 36 H 2.942331 4.261456 5.271855 5.280232 4.280307 37 H 1.084486 2.133643 3.385887 3.872653 3.401376 38 H 2.147264 1.083896 2.156818 3.407377 3.872603 39 H 3.872390 3.407504 2.156281 1.083985 2.147816 40 H 3.395016 3.872291 3.391188 2.142872 1.083571 41 H 8.245543 9.034245 8.661022 7.402983 6.428270 42 H 11.899125 12.891631 12.727185 11.537991 10.426062 43 H 11.020452 12.176524 12.285901 11.256854 10.001104 44 H 6.998568 8.151221 8.472290 7.719712 6.495199 45 H 5.340041 6.428792 6.725929 6.025069 4.851119 46 H 6.463389 7.450175 7.320481 6.160231 4.928944 47 H 6.816485 7.973341 8.115772 7.142576 5.826639 48 H 7.844911 8.947003 8.939298 7.825641 6.543497 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405870 1.385407 0.000000 29 C 2.824752 2.428694 1.385055 0.000000 30 C 2.442839 2.786047 2.381183 1.390393 0.000000 31 C 1.394813 2.379016 2.720869 2.393845 1.384228 32 H 5.572021 5.508282 6.292379 7.062229 7.113096 33 H 3.039513 3.519098 3.894129 3.886109 3.446400 34 H 3.197175 3.608552 4.993092 5.876752 5.635457 35 H 2.757142 4.038896 4.997506 5.053958 4.097878 36 H 7.296676 8.317867 9.606343 10.030251 9.206819 37 H 8.305432 9.121481 10.490065 11.129350 10.478502 38 H 10.017252 10.603453 11.987763 12.811068 12.339118 39 H 8.138843 8.185017 9.473511 10.602733 10.574476 40 H 5.902988 6.145326 7.489111 8.493040 8.325062 41 H 2.145678 1.081630 2.146285 3.402937 3.867573 42 H 3.907721 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377843 2.162529 1.083423 44 H 2.748592 3.987470 4.922251 4.980818 4.053159 45 H 3.461190 4.469683 5.690351 6.120473 5.429140 46 H 3.332315 3.678811 4.772516 5.478572 5.250828 47 H 4.011286 4.743906 5.668815 5.992882 5.429093 48 H 2.669417 3.205996 3.958328 4.273997 3.879742 31 32 33 34 35 31 C 0.000000 32 H 6.416140 0.000000 33 H 2.987753 4.161770 0.000000 34 H 4.435538 4.998993 4.917480 0.000000 35 H 2.822242 7.125991 4.727920 3.497596 0.000000 36 H 7.843313 8.811853 8.542883 5.245360 5.211431 37 H 9.099656 8.383421 9.217321 5.628694 6.805530 38 H 10.991893 9.103750 10.832941 7.004717 8.928731 39 H 9.427984 7.387823 9.449197 5.000080 8.073178 40 H 7.128034 6.501446 7.550261 2.758879 5.623640 41 H 3.366855 5.164046 4.095558 3.167703 4.521610 42 H 3.386800 7.823062 4.648246 6.929965 6.061506 43 H 2.135387 7.906709 3.970939 6.557130 4.570404 44 H 2.817133 5.159676 2.705678 3.630498 2.567487 45 H 4.112104 4.598768 3.800783 2.535798 3.068426 46 H 4.260269 7.381393 6.168735 2.656003 3.061224 47 H 4.435379 8.581570 6.759761 3.899556 2.514255 48 H 3.079917 7.835976 5.637804 3.749965 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336657 0.000000 38 H 4.727097 2.458313 0.000000 39 H 6.290724 4.956590 4.301983 0.000000 40 H 4.746272 4.297254 4.956166 2.472963 0.000000 41 H 8.222524 8.794693 10.072471 7.344505 5.464431 42 H 11.094237 12.212445 13.882568 11.581747 9.514857 43 H 9.715160 11.120646 13.085425 11.535235 9.242296 44 H 5.988283 7.001048 8.947689 8.244531 6.076642 45 H 4.832433 5.444121 7.241018 6.600349 4.559924 46 H 5.819293 6.901098 8.477516 6.381348 4.040939 47 H 5.394015 7.007637 8.907788 7.553421 5.155248 48 H 6.714852 8.126416 9.937815 8.087013 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519449 0.000000 44 H 4.469895 5.977597 4.533226 0.000000 45 H 4.538907 7.175553 6.084882 1.772505 0.000000 46 H 3.518103 6.438934 6.085555 4.762004 4.407692 47 H 4.912434 6.912907 6.010000 4.911727 4.850861 48 H 3.563375 5.175693 4.578545 4.426055 4.754436 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774202 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321907 0.0729797 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5384108309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4959574814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000050 -0.000092 0.000093 Rot= 1.000000 0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 0.000001624 0.000002581 0.000000282 2 9 -0.000001095 0.000002015 0.000000624 3 9 -0.000002776 0.000000675 0.000001126 4 8 -0.000001321 0.000001483 -0.000002841 5 7 0.000002394 0.000000267 -0.000001054 6 7 0.000000265 -0.000002433 0.000000415 7 7 -0.000002212 -0.000002474 0.000000251 8 7 0.000001297 -0.000001901 0.000001546 9 7 -0.000000381 -0.000002859 -0.000001907 10 6 0.000002731 -0.000000371 -0.000000473 11 6 0.000003742 0.000001831 -0.000002009 12 6 -0.000000983 0.000002860 0.000002389 13 6 0.000002215 -0.000002523 0.000001003 14 6 -0.000001344 0.000001371 0.000001215 15 6 -0.000000799 0.000001049 -0.000000997 16 6 -0.000005344 0.000002538 -0.000002149 17 6 0.000001326 -0.000000822 -0.000000620 18 6 -0.000001094 0.000000007 0.000003253 19 6 -0.000002476 -0.000001063 -0.000003199 20 6 0.000000257 -0.000000190 -0.000000562 21 6 0.000000955 -0.000002131 0.000001218 22 6 -0.000000163 -0.000000249 -0.000001331 23 6 0.000001340 -0.000002219 -0.000000892 24 6 -0.000000050 -0.000002340 -0.000000037 25 6 0.000000016 -0.000000810 -0.000000125 26 6 0.000000400 -0.000000220 0.000001778 27 6 -0.000001924 -0.000000142 0.000002069 28 6 0.000002928 -0.000000299 -0.000003131 29 6 -0.000001774 0.000001156 0.000001281 30 6 -0.000001227 0.000001430 0.000002085 31 6 0.000002094 0.000002305 -0.000000729 32 1 0.000001688 -0.000002017 -0.000000029 33 1 0.000001364 -0.000000860 0.000001443 34 1 -0.000000782 0.000000530 -0.000001677 35 1 -0.000000487 0.000001306 0.000001060 36 1 0.000000255 0.000001270 -0.000000658 37 1 0.000001108 -0.000000381 0.000000345 38 1 0.000000461 -0.000001353 -0.000000458 39 1 -0.000000695 -0.000001985 -0.000001689 40 1 -0.000000359 -0.000001276 -0.000000759 41 1 -0.000000090 -0.000000715 0.000000047 42 1 -0.000000539 0.000001195 0.000000292 43 1 0.000000344 0.000001674 0.000000895 44 1 0.000002439 0.000000863 0.000001200 45 1 0.000000549 -0.000000533 0.000001111 46 1 -0.000001198 0.000000646 0.000000143 47 1 -0.000001279 0.000001744 0.000000369 48 1 -0.000001403 0.000001368 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005344 RMS 0.000001567 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 0.000004734 RMS 0.000000944 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 DE= -4.77D-09 DEPred=-5.75D-09 R= 8.30D-01 Trust test= 8.30D-01 RLast= 8.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00047 0.00315 0.00341 0.00531 Eigenvalues --- 0.00806 0.00873 0.01039 0.01236 0.01539 Eigenvalues --- 0.01632 0.01790 0.01854 0.02047 0.02099 Eigenvalues --- 0.02106 0.02137 0.02154 0.02173 0.02207 Eigenvalues --- 0.02214 0.02218 0.02239 0.02250 0.02251 Eigenvalues --- 0.02263 0.02275 0.02284 0.02308 0.02346 Eigenvalues --- 0.02486 0.02543 0.02912 0.03300 0.04545 Eigenvalues --- 0.04688 0.04906 0.05099 0.05252 0.05470 Eigenvalues --- 0.05599 0.05757 0.05952 0.06886 0.07563 Eigenvalues --- 0.07925 0.08366 0.08437 0.09354 0.12160 Eigenvalues --- 0.12645 0.14525 0.14789 0.15358 0.15647 Eigenvalues --- 0.15840 0.15901 0.15951 0.16001 0.16008 Eigenvalues --- 0.16014 0.16020 0.16066 0.16208 0.17368 Eigenvalues --- 0.18454 0.19512 0.20605 0.21604 0.21824 Eigenvalues --- 0.22042 0.22436 0.22619 0.23101 0.23537 Eigenvalues --- 0.23591 0.24369 0.24504 0.24868 0.25042 Eigenvalues --- 0.25135 0.25228 0.25781 0.25991 0.26828 Eigenvalues --- 0.28650 0.29416 0.29895 0.30157 0.32344 Eigenvalues --- 0.32830 0.33260 0.33864 0.34279 0.34508 Eigenvalues --- 0.34631 0.34860 0.34963 0.35279 0.35399 Eigenvalues --- 0.35469 0.35505 0.35568 0.35593 0.35681 Eigenvalues --- 0.35767 0.35956 0.36123 0.36575 0.36877 Eigenvalues --- 0.37992 0.39019 0.39662 0.42263 0.42835 Eigenvalues --- 0.43091 0.44066 0.45140 0.45818 0.46346 Eigenvalues --- 0.46634 0.46911 0.47295 0.47512 0.48074 Eigenvalues --- 0.48265 0.48807 0.49742 0.50295 0.51203 Eigenvalues --- 0.52897 0.53186 0.54136 0.55356 0.59755 Eigenvalues --- 0.62952 0.67307 1.25291 Eigenvalue 1 is 2.42D-06 Eigenvector: D60 D57 D61 D58 D49 1 0.22642 0.22300 0.22105 0.21762 -0.19301 D62 D59 D54 A85 D30 1 0.18606 0.18264 0.17277 -0.17234 0.16942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-5.13692903D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01781 0.00676 0.48278 0.48919 0.00345 Iteration 1 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53956 0.00000 -0.00001 0.00000 -0.00001 2.53955 R5 2.65229 0.00000 -0.00001 0.00000 -0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93586 0.00000 0.00001 0.00000 0.00001 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14429 0.00000 -0.00001 0.00000 0.00000 2.14428 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95464 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90237 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89765 0.00000 0.00001 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86883 0.00000 -0.00001 0.00000 -0.00001 1.86882 A24 1.91552 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90776 0.00000 -0.00001 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 -0.00001 0.00000 -0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91503 0.00000 0.00001 0.00000 0.00001 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00001 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11043 0.00000 -0.00001 0.00000 -0.00001 2.11042 A44 2.24652 0.00000 0.00000 0.00000 0.00001 2.24653 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20849 0.00000 0.00001 0.00000 0.00001 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 -0.00001 2.09220 A66 2.09878 0.00000 -0.00001 0.00000 -0.00001 2.09877 A67 2.13993 0.00000 0.00001 0.00000 0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07588 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 -0.00001 0.00000 -0.00001 2.13766 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D2 3.12809 0.00000 0.00001 0.00000 0.00002 3.12811 D3 0.00817 0.00000 0.00001 0.00000 0.00002 0.00819 D4 -3.11231 0.00000 -0.00001 0.00000 -0.00001 -3.11231 D5 1.24828 0.00000 0.00003 0.00000 0.00004 1.24831 D6 -0.86635 0.00000 0.00002 0.00001 0.00002 -0.86633 D7 -2.96656 0.00000 0.00002 0.00001 0.00002 -2.96653 D8 0.00555 0.00000 0.00000 0.00000 0.00001 0.00556 D9 3.08551 0.00000 0.00001 -0.00001 0.00000 3.08551 D10 -0.00683 0.00000 -0.00001 0.00000 -0.00001 -0.00684 D11 3.14111 0.00000 -0.00001 0.00000 0.00000 3.14111 D12 -3.08007 0.00000 -0.00001 0.00001 0.00000 -3.08007 D13 0.06787 0.00000 -0.00001 0.00002 0.00000 0.06787 D14 -1.59131 0.00000 -0.00004 0.00000 -0.00003 -1.59134 D15 2.55002 0.00000 -0.00003 0.00000 -0.00003 2.54999 D16 0.50561 0.00000 -0.00004 0.00000 -0.00004 0.50558 D17 1.47519 0.00000 -0.00003 -0.00001 -0.00004 1.47515 D18 -0.66667 0.00000 -0.00002 -0.00001 -0.00004 -0.66670 D19 -2.71108 0.00000 -0.00003 -0.00001 -0.00004 -2.71112 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00476 0.00000 0.00000 0.00000 0.00001 0.00477 D25 3.13972 0.00000 0.00001 -0.00001 0.00000 3.13972 D26 -0.00819 0.00000 -0.00001 0.00000 0.00000 -0.00819 D27 -3.13621 0.00000 -0.00002 -0.00001 -0.00003 -3.13623 D28 0.01490 0.00000 0.00002 0.00000 0.00002 0.01491 D29 -3.13699 0.00000 0.00003 0.00000 0.00004 -3.13695 D30 0.94365 0.00000 0.00001 0.00001 0.00003 0.94368 D31 3.06660 0.00000 0.00003 0.00001 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-2.84806 D69 -0.01460 0.00000 -0.00002 0.00000 -0.00002 -0.01462 D70 3.13817 0.00000 -0.00004 -0.00001 -0.00004 3.13812 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02664 0.00000 -0.00002 0.00000 -0.00002 -0.02666 D73 2.83226 0.00000 -0.00006 0.00003 -0.00003 2.83222 D74 -0.30755 0.00000 -0.00005 0.00003 -0.00002 -0.30757 D75 -0.32101 0.00000 -0.00004 0.00003 -0.00001 -0.32102 D76 2.82236 0.00000 -0.00003 0.00003 0.00000 2.82236 D77 3.13158 0.00000 0.00002 0.00000 0.00003 3.13161 D78 -0.02915 0.00000 0.00001 0.00000 0.00001 -0.02914 D79 -0.01178 0.00000 0.00001 0.00000 0.00001 -0.01177 D80 3.11067 0.00000 -0.00001 0.00000 0.00000 3.11067 D81 -3.13522 0.00000 -0.00001 0.00000 -0.00002 -3.13524 D82 0.00040 0.00000 -0.00002 0.00000 -0.00002 0.00038 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13873 0.00000 0.00001 0.00000 0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00692 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D98 -3.13564 0.00000 -0.00001 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10888 0.00000 0.00002 0.00000 0.00002 -3.10886 D102 0.02625 0.00000 0.00001 0.00000 0.00001 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00143 D104 3.13656 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02327 0.00000 -0.00002 0.00000 -0.00002 -0.02330 D106 3.10760 0.00000 -0.00001 0.00000 -0.00001 3.10759 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00001 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00001 3.13199 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.746903D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992099 7.926234 6.673693 2 9 0 -2.014836 10.809364 2.836355 3 9 0 2.403550 9.481211 -0.007311 4 8 0 1.073317 8.394738 4.462051 5 7 0 1.118731 11.163829 5.087804 6 7 0 2.143229 10.900675 5.930161 7 7 0 2.713921 12.533185 4.472625 8 7 0 -0.509845 7.358282 6.485078 9 7 0 3.787414 4.284652 11.983373 10 6 0 3.070928 11.746340 5.522169 11 6 0 1.479658 12.132274 4.227384 12 6 0 -0.105595 10.394861 5.142207 13 6 0 -0.065298 9.168648 4.189083 14 6 0 -1.364282 8.316395 4.369070 15 6 0 -1.369628 7.100464 3.431410 16 6 0 -1.497279 7.857341 5.797626 17 6 0 -2.208361 7.236624 8.038626 18 6 0 -0.889756 7.008705 7.764419 19 6 0 2.997218 4.747631 11.271975 20 6 0 0.110848 6.432132 8.681616 21 6 0 -0.107491 6.402855 10.064225 22 6 0 0.833221 5.848429 10.917189 23 6 0 2.017885 5.319993 10.391894 24 6 0 2.251861 5.352271 9.013040 25 6 0 1.301865 5.905504 8.168707 26 6 0 0.057828 9.654018 2.747344 27 6 0 1.183257 9.331003 1.991463 28 6 0 1.306135 9.807509 0.696394 29 6 0 0.343037 10.607137 0.103590 30 6 0 -0.785385 10.935818 0.846440 31 6 0 -0.906450 10.458286 2.140035 32 1 0 4.037450 11.801959 6.002476 33 1 0 0.820463 12.508956 3.458565 34 1 0 0.916321 7.957449 5.317650 35 1 0 -2.220441 8.952062 4.132486 36 1 0 -2.756607 7.023049 8.943967 37 1 0 -1.010547 6.831333 10.484945 38 1 0 0.658934 5.831126 11.986842 39 1 0 3.171082 4.943671 8.609180 40 1 0 1.477170 5.927259 7.099632 41 1 0 1.959022 8.713478 2.423641 42 1 0 0.474331 10.962668 -0.911103 43 1 0 -1.570782 11.558104 0.434473 44 1 0 -0.944903 11.045777 4.894996 45 1 0 -0.214871 10.059245 6.173898 46 1 0 -0.487722 6.482567 3.612501 47 1 0 -2.263847 6.495562 3.598423 48 1 0 -1.362012 7.422335 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898229 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651716 4.243819 4.788020 0.000000 5 N 5.467722 3.874779 5.517441 2.839277 0.000000 6 N 5.980947 5.183578 6.110337 3.095121 1.352188 7 N 7.656850 5.292455 5.429613 4.451790 2.190482 8 N 2.553376 5.242914 7.426022 2.770069 4.368846 9 N 9.349631 12.645391 13.141377 8.990518 10.099199 10 C 7.258065 5.827222 6.012599 4.043209 2.083043 11 C 6.608465 3.987047 5.080783 3.766877 1.344796 12 C 4.095299 3.022246 5.800698 2.419285 1.446805 13 C 4.035225 2.884878 4.878794 1.403529 2.488046 14 C 2.848385 2.997888 5.891185 2.440630 3.845752 15 C 3.718428 3.811342 5.632906 2.950483 5.044453 16 C 1.733991 4.213245 7.179882 2.946272 4.275537 17 C 1.718385 6.313917 9.541750 4.990243 5.932944 18 C 2.539958 6.324289 8.795393 4.084162 5.335105 19 C 8.192657 11.533646 12.246694 7.961021 9.107156 20 C 3.986524 7.605641 9.489511 4.752147 6.026630 21 C 4.705035 8.677408 10.826700 6.061869 6.995374 22 C 6.079276 9.900616 11.619283 6.943353 7.894094 23 C 6.761468 10.172621 11.207494 6.746058 7.943064 24 C 6.292610 9.280949 9.921587 5.599739 7.103919 25 C 4.975594 7.967580 8.991477 4.470773 6.097170 26 C 5.263412 2.374592 3.622209 2.357377 2.980402 27 C 6.428861 3.623147 2.346651 2.644331 3.598714 28 C 7.598823 4.075781 1.343872 4.028684 4.599913 29 C 7.840703 3.615033 2.350686 4.942085 5.074839 30 C 6.919831 2.342499 3.607503 4.794216 4.654763 31 C 5.596006 1.355226 4.064710 3.683676 3.645338 32 H 8.055205 6.902154 6.646280 4.771598 3.124541 33 H 6.773036 3.363730 4.866796 4.242371 2.133717 34 H 4.137097 4.783506 5.734885 0.973612 3.220974 35 H 2.847018 2.274159 6.228901 3.356794 4.117598 36 H 2.454658 7.224219 10.620507 6.052886 6.858156 37 H 4.432945 8.679531 11.347482 6.562163 7.241097 38 H 6.778574 10.754688 12.658061 7.960295 8.731887 39 H 7.115236 9.727570 9.768433 5.788710 7.436572 40 H 4.914436 7.362377 7.999837 3.634334 5.621174 41 H 6.572388 4.511609 2.587769 2.245258 3.715922 42 H 8.874976 4.501432 2.594888 5.985301 6.036771 43 H 7.357886 2.554767 4.505993 5.763639 5.389102 44 H 4.133560 2.332091 6.139431 3.359861 2.075981 45 H 3.537305 3.865455 6.737773 2.713012 2.044064 46 H 4.210341 4.653563 5.518546 2.610551 5.164438 47 H 3.469072 4.387670 6.610598 3.935656 5.954226 48 H 4.613158 3.478431 4.914701 3.343580 5.238671 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460412 6.420455 0.000000 9 N 9.116824 11.207231 7.625279 0.000000 10 C 1.319937 1.359456 5.744926 9.896328 0.000000 11 C 2.203772 1.320710 5.643253 11.272368 2.087475 12 C 2.435965 3.601449 3.344777 9.964524 3.472919 13 C 3.302856 4.373164 2.957471 9.972350 4.272883 14 C 4.627974 5.867178 2.474981 10.038552 5.724094 15 C 5.746783 6.875606 3.182858 10.375931 6.758252 16 C 4.746866 6.430656 1.302565 8.885693 6.005722 17 C 6.066895 8.062182 2.305053 7.760443 7.385187 18 C 5.264117 7.371721 1.379584 6.862649 6.569619 19 C 8.192937 10.340516 6.483007 1.159675 9.058015 20 C 5.627518 7.855854 2.463289 5.387987 6.854560 21 C 6.510500 8.763977 3.726262 4.831169 7.699705 22 C 7.218847 9.473933 4.871047 3.508476 8.300538 23 C 7.146102 9.356941 5.080084 2.595374 8.131486 24 C 6.348285 8.508490 4.247552 3.510072 7.330837 25 C 5.538114 7.718878 2.868355 4.832887 6.652001 26 C 4.004170 4.280307 4.423043 11.315659 4.599591 27 C 4.347270 4.330481 5.191416 11.492848 4.675793 28 C 5.411843 4.865294 6.542580 12.808379 5.491963 29 C 6.105390 5.330967 7.211508 13.891249 6.172533 30 C 5.867047 5.286392 6.683481 13.754264 6.114780 31 C 4.884804 4.780509 5.352263 12.531458 5.377495 32 H 2.098956 2.151015 6.376288 9.609555 1.080719 33 H 3.231883 2.148043 6.120370 12.211238 3.147163 34 H 3.247007 4.988266 1.937998 8.134155 4.363469 35 H 5.105912 6.106395 3.316770 10.932313 6.143109 36 H 6.937392 8.959977 3.347606 7.717578 8.244899 37 H 6.874002 9.084645 4.065380 5.634829 8.089801 38 H 8.036594 10.276382 5.828178 3.489839 9.088425 39 H 6.612074 8.655681 4.887881 3.492756 7.471009 40 H 5.152297 7.215884 2.524625 5.646796 6.236198 41 H 4.136840 4.399815 4.942380 10.693269 4.476099 42 H 7.042155 6.038775 8.286355 14.894292 6.981650 43 H 6.665484 5.967926 7.441365 14.662553 6.889525 44 H 3.260243 3.972125 4.039214 10.879004 4.124444 45 H 2.515561 4.194345 2.734783 9.116700 3.750669 46 H 5.640312 6.899297 3.003176 9.652933 6.634616 47 H 6.653145 7.873709 3.486199 10.574179 7.728602 48 H 6.077411 6.861569 4.185592 11.333114 6.940690 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342370 1.553598 0.000000 14 C 4.761198 2.549913 1.563998 0.000000 15 C 5.837048 3.921436 2.559830 1.535488 0.000000 16 C 5.440852 2.967384 2.521409 1.506384 2.487597 17 C 7.217648 4.773398 4.810864 3.917144 4.684917 18 C 6.661509 4.353959 4.257712 3.669281 4.360466 19 C 10.318052 8.893409 8.893355 8.911165 9.277911 20 C 7.362435 5.317658 5.263307 4.931989 5.495738 21 C 8.331506 6.337380 6.493742 6.138074 6.787774 22 C 9.200983 7.409578 7.556362 7.334695 7.902976 23 C 9.203154 7.604122 7.591223 7.529402 7.943151 24 C 8.334701 6.780020 6.573015 6.590067 6.879386 25 C 7.371452 5.594191 5.324908 5.230485 5.568373 26 C 3.217744 2.512155 1.526223 2.538036 3.004366 27 C 3.596432 3.566528 2.532743 3.629380 3.683202 28 C 4.231139 4.701405 3.806291 4.779445 4.687015 29 C 4.541325 5.063002 4.350545 5.133883 5.128778 30 C 4.241782 4.382734 3.848984 4.427801 4.661905 31 C 3.585077 3.107801 2.563065 3.125045 3.627280 32 H 3.130872 4.459238 5.201467 6.632939 7.612550 33 H 1.080514 2.856856 3.532122 4.814530 5.835154 34 H 4.351459 2.648787 1.924641 2.495957 3.085107 35 H 4.879907 2.752050 2.166737 1.092269 2.154949 36 H 8.142253 5.731524 5.869895 4.953888 5.684892 37 H 8.570774 6.485563 6.781918 6.303528 7.067795 38 H 10.029319 8.262035 8.512850 8.264407 8.883789 39 H 8.587029 7.243755 6.918226 7.065645 7.216585 40 H 6.837546 5.127975 4.621375 4.608448 4.789209 41 H 3.895055 3.805298 2.724305 3.871268 3.833708 42 H 5.364952 6.107477 5.433379 6.185748 6.097067 43 H 4.901126 5.065833 4.698200 5.102193 5.375189 44 H 2.739467 1.090524 2.189892 2.811050 4.229417 45 H 3.310256 1.090397 2.180601 2.759724 4.196318 46 H 6.013972 4.218064 2.779554 2.168797 1.091947 47 H 6.795730 4.716551 3.511108 2.172221 1.092441 48 H 5.800279 4.242884 2.824221 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226554 1.365963 0.000000 19 C 7.735586 6.614203 5.702979 0.000000 20 C 3.596483 2.537592 1.474752 4.228314 0.000000 21 C 4.717087 3.035108 2.503617 3.719898 1.400049 22 C 5.973013 4.411851 3.775559 2.453674 2.420810 23 C 6.316788 5.203124 4.267288 1.435700 2.792614 24 C 5.538079 4.939013 3.764650 2.454370 2.420719 25 C 4.155345 3.756392 2.486705 3.720910 1.399619 26 C 3.866604 6.243162 5.750360 10.265573 6.752699 27 C 4.883015 7.242767 6.558771 10.508362 7.369645 28 C 6.138799 8.536363 7.912788 11.845043 8.751323 29 C 6.585604 8.990816 8.553175 12.888418 9.542909 30 C 5.873505 8.211969 7.955599 12.700139 9.081653 31 C 4.526806 6.845981 6.597999 11.456114 7.748361 32 H 6.799646 7.999895 7.096272 8.866411 7.171543 33 H 5.699180 7.612372 7.191522 11.226122 8.044353 34 H 2.462897 4.205584 3.185704 7.077220 3.780430 35 H 2.119922 4.266240 4.328776 9.791502 5.699083 36 H 3.490189 1.079737 2.208319 6.610874 2.939440 37 H 4.822920 2.753815 2.728976 4.585129 2.160760 38 H 6.860116 5.077914 4.649085 2.674429 3.403840 39 H 6.179636 5.875506 4.633400 2.675656 3.403792 40 H 3.777272 4.022347 2.685853 4.594618 2.150443 41 H 4.905381 7.146763 6.288537 9.751862 6.912492 42 H 7.650970 10.058722 9.631160 13.907517 10.614996 43 H 6.516476 8.769540 8.653840 13.590461 9.854889 44 H 3.359461 5.097880 4.953239 9.791467 6.061256 45 H 2.575758 3.926627 3.505855 8.032506 4.421617 46 H 2.771999 4.808303 4.204388 8.591994 5.104582 47 H 2.697882 4.501961 4.416669 9.466650 5.610887 48 H 3.440268 5.717017 5.413292 10.251249 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008379 9.046000 9.003596 7.910610 6.707470 27 C 8.683869 9.587463 9.346232 8.140932 7.064450 28 C 10.067088 10.970990 10.707339 9.482096 8.429776 29 C 10.820962 11.824530 11.687951 10.518342 9.384605 30 C 10.294409 11.398307 11.424163 10.348634 9.125583 31 C 8.937430 10.065569 10.151206 9.126036 7.870792 32 H 7.926453 8.358588 8.084646 7.338276 6.851580 33 H 9.043247 9.999693 10.059128 9.171654 8.125439 34 H 5.098522 5.984122 5.823879 4.714502 3.533786 35 H 6.793272 8.061612 8.386628 7.535237 6.162729 36 H 2.942352 4.261479 5.271875 5.280249 4.280319 37 H 1.084486 2.133639 3.385883 3.872652 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391184 2.142869 1.083571 41 H 8.245482 9.034174 8.660962 7.402949 6.428246 42 H 11.899085 12.891576 12.727139 11.537971 10.426057 43 H 11.020433 12.176492 12.285878 11.256855 10.001118 44 H 6.998494 8.151133 8.472225 7.719689 6.495194 45 H 5.339978 6.428708 6.725861 6.025040 4.851114 46 H 6.463410 7.450201 7.320507 6.160252 4.928959 47 H 6.816529 7.973390 8.115814 7.142605 5.826659 48 H 7.844929 8.947022 8.939319 7.825663 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571977 5.508200 6.292250 7.062092 7.112991 33 H 3.039427 3.519005 3.894005 3.885963 3.446260 34 H 3.197160 3.608522 4.993064 5.876727 5.635442 35 H 2.757149 4.038903 4.997524 5.053978 4.097898 36 H 7.296656 8.317843 9.606329 10.030242 9.206815 37 H 8.305387 9.121424 10.490013 11.129304 10.478468 38 H 10.017193 10.603380 11.987690 12.811001 12.339064 39 H 8.138848 8.185006 9.473496 10.602724 10.574479 40 H 5.903023 6.145344 7.489129 8.493063 8.325097 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748612 3.987483 4.922269 4.980839 4.053189 45 H 3.461191 4.469660 5.690331 6.120464 5.429150 46 H 3.332299 3.678794 4.772509 5.478566 5.250823 47 H 4.011278 4.743898 5.668821 5.992891 5.429101 48 H 2.669407 3.205991 3.958336 4.274003 3.879743 31 32 33 34 35 31 C 0.000000 32 H 6.416078 0.000000 33 H 2.987641 4.161771 0.000000 34 H 4.435530 4.999069 4.917480 0.000000 35 H 2.822259 7.126006 4.727870 3.497591 0.000000 36 H 7.843306 8.811899 8.542848 5.245349 5.211422 37 H 9.099624 8.383431 9.217267 5.628667 6.805518 38 H 10.991845 9.103727 10.832867 7.004686 8.928715 39 H 9.427996 7.387936 9.449221 5.000097 8.073197 40 H 7.128076 6.501606 7.550323 2.758928 5.623675 41 H 3.366856 5.163975 4.095490 3.167664 4.521612 42 H 3.386797 7.822902 4.648097 6.929940 6.061528 43 H 2.135387 7.906605 3.970807 6.557120 4.570428 44 H 2.817168 5.159667 2.705687 3.630505 2.567500 45 H 4.112124 4.598768 3.800794 2.535804 3.068473 46 H 4.260262 7.381401 6.168663 2.655964 3.061226 47 H 4.435381 8.581588 6.759692 3.899528 2.514259 48 H 3.079912 7.835958 5.637709 3.749937 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336684 0.000000 38 H 4.727123 2.458307 0.000000 39 H 6.290739 4.956590 4.301984 0.000000 40 H 4.746282 4.297258 4.956165 2.472958 0.000000 41 H 8.222491 8.794625 10.072388 7.344483 5.464439 42 H 11.094232 12.212400 13.882499 11.581735 9.514878 43 H 9.715164 11.120622 13.085379 11.535244 9.242336 44 H 5.988221 7.000956 8.947579 8.244526 6.076684 45 H 4.832411 5.444047 7.240915 6.600332 4.559967 46 H 5.819321 6.901121 8.477546 6.381368 4.040947 47 H 5.394062 7.007688 8.907845 7.553443 5.155253 48 H 6.714877 8.126435 9.937837 8.087034 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469898 5.977617 4.533262 0.000000 45 H 4.538868 7.175542 6.084905 1.772507 0.000000 46 H 3.518082 6.438932 6.085553 4.762004 4.407700 47 H 4.912421 6.912921 6.010013 4.911738 4.850897 48 H 3.563371 5.175704 4.578546 4.426068 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321909 0.0729802 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5417969027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993432755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000053 0.000001 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000252 0.000001096 0.000000766 2 9 0.000000473 0.000001806 0.000001184 3 9 -0.000000978 0.000000075 -0.000000373 4 8 -0.000000374 0.000000041 -0.000000567 5 7 0.000001401 -0.000001046 -0.000000143 6 7 0.000000919 -0.000000686 -0.000000372 7 7 0.000001942 -0.000000867 0.000000179 8 7 -0.000000461 0.000000190 0.000000100 9 7 -0.000000793 -0.000002680 -0.000002218 10 6 0.000001929 -0.000001402 0.000000007 11 6 0.000000812 -0.000000038 0.000000818 12 6 0.000000529 0.000000065 0.000000480 13 6 0.000000028 0.000000473 0.000000193 14 6 -0.000000768 0.000000672 0.000000457 15 6 -0.000000996 0.000001211 0.000000283 16 6 0.000000511 0.000000781 0.000000580 17 6 -0.000000161 0.000000760 0.000000562 18 6 -0.000000062 0.000000353 -0.000000348 19 6 0.000000331 -0.000002378 -0.000001148 20 6 -0.000000030 -0.000000652 -0.000000432 21 6 0.000000267 -0.000000445 -0.000000169 22 6 0.000000581 -0.000001542 -0.000000530 23 6 -0.000000328 -0.000001819 -0.000001011 24 6 -0.000000267 -0.000001708 -0.000000972 25 6 -0.000000693 -0.000000993 -0.000000760 26 6 -0.000000149 0.000000639 0.000000554 27 6 -0.000000550 0.000000527 -0.000000078 28 6 -0.000000818 0.000000443 0.000000102 29 6 -0.000000468 0.000000924 0.000000479 30 6 -0.000000153 0.000001442 0.000000507 31 6 -0.000000092 0.000001182 0.000001071 32 1 0.000001693 -0.000001803 -0.000000373 33 1 0.000001225 0.000000027 0.000000495 34 1 -0.000000391 -0.000000264 -0.000000074 35 1 -0.000000032 0.000001495 0.000000727 36 1 0.000000186 0.000000738 0.000000670 37 1 0.000000466 -0.000000301 -0.000000029 38 1 0.000000526 -0.000001422 -0.000000739 39 1 -0.000000964 -0.000001882 -0.000001442 40 1 -0.000000821 -0.000000799 -0.000000874 41 1 -0.000000708 -0.000000200 -0.000000442 42 1 -0.000000613 0.000001192 0.000000380 43 1 0.000000095 0.000001854 0.000001064 44 1 0.000001036 0.000000965 0.000000600 45 1 0.000000919 0.000000164 0.000000314 46 1 -0.000001548 0.000000770 -0.000000173 47 1 -0.000001519 0.000001581 0.000000369 48 1 -0.000001386 0.000001461 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002680 RMS 0.000000915 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 0.000000140 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 DE= -5.44D-10 DEPred=-6.75D-10 R= 8.07D-01 Trust test= 8.07D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00146 0.00251 0.00325 0.00556 Eigenvalues --- 0.00753 0.00964 0.01246 0.01437 0.01628 Eigenvalues --- 0.01761 0.01822 0.01959 0.02075 0.02113 Eigenvalues --- 0.02143 0.02166 0.02174 0.02206 0.02217 Eigenvalues --- 0.02224 0.02236 0.02241 0.02248 0.02254 Eigenvalues --- 0.02262 0.02286 0.02330 0.02374 0.02418 Eigenvalues --- 0.02518 0.02886 0.03256 0.03627 0.04375 Eigenvalues --- 0.04611 0.05018 0.05192 0.05440 0.05547 Eigenvalues --- 0.05685 0.05783 0.06077 0.06904 0.07446 Eigenvalues --- 0.08157 0.08306 0.08525 0.09247 0.11660 Eigenvalues --- 0.13969 0.14507 0.14795 0.15532 0.15596 Eigenvalues --- 0.15843 0.15950 0.15979 0.16004 0.16009 Eigenvalues --- 0.16015 0.16049 0.16070 0.16270 0.17033 Eigenvalues --- 0.18121 0.18941 0.20532 0.20758 0.21910 Eigenvalues --- 0.22160 0.22396 0.22850 0.23341 0.23413 Eigenvalues --- 0.23801 0.24303 0.24529 0.24831 0.24974 Eigenvalues --- 0.25059 0.25584 0.25629 0.25855 0.27093 Eigenvalues --- 0.28685 0.29213 0.29677 0.30356 0.31703 Eigenvalues --- 0.32889 0.33441 0.34108 0.34219 0.34554 Eigenvalues --- 0.34678 0.34867 0.34929 0.35172 0.35451 Eigenvalues --- 0.35501 0.35531 0.35573 0.35612 0.35629 Eigenvalues --- 0.35756 0.36007 0.36369 0.36473 0.37858 Eigenvalues --- 0.38818 0.39072 0.39841 0.41961 0.42514 Eigenvalues --- 0.43238 0.44750 0.44852 0.45532 0.45994 Eigenvalues --- 0.46548 0.46983 0.47218 0.47524 0.48169 Eigenvalues --- 0.48490 0.49261 0.50239 0.50642 0.51253 Eigenvalues --- 0.52892 0.53373 0.53919 0.55565 0.59684 Eigenvalues --- 0.63365 0.67240 1.26872 Eigenvalue 1 is 8.34D-06 Eigenvector: D13 D41 D40 D47 D14 1 0.34100 -0.22807 -0.20956 -0.20608 0.20468 D12 D39 D46 D19 D45 1 0.20405 -0.20091 -0.18757 -0.17945 -0.17892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.10822016D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16047 0.04295 0.00929 0.43619 0.35110 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 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 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.626643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992100 7.926211 6.673685 2 9 0 -2.014836 10.809372 2.836359 3 9 0 2.403544 9.481216 -0.007316 4 8 0 1.073318 8.394741 4.462046 5 7 0 1.118734 11.163823 5.087802 6 7 0 2.143227 10.900665 5.930163 7 7 0 2.713928 12.533180 4.472636 8 7 0 -0.509839 7.358289 6.485081 9 7 0 3.787409 4.284653 11.983379 10 6 0 3.070930 11.746330 5.522178 11 6 0 1.479665 12.132274 4.227389 12 6 0 -0.105597 10.394864 5.142201 13 6 0 -0.065300 9.168649 4.189080 14 6 0 -1.364281 8.316393 4.369069 15 6 0 -1.369623 7.100462 3.431410 16 6 0 -1.497275 7.857339 5.797626 17 6 0 -2.208362 7.236608 8.038621 18 6 0 -0.889754 7.008704 7.764419 19 6 0 2.997216 4.747634 11.271980 20 6 0 0.110850 6.432134 8.681618 21 6 0 -0.107485 6.402871 10.064228 22 6 0 0.833225 5.848444 10.917193 23 6 0 2.017884 5.319996 10.391898 24 6 0 2.251857 5.352262 9.013043 25 6 0 1.301861 5.905495 8.168709 26 6 0 0.057825 9.654021 2.747342 27 6 0 1.183253 9.331007 1.991459 28 6 0 1.306129 9.807514 0.696390 29 6 0 0.343030 10.607142 0.103588 30 6 0 -0.785390 10.935823 0.846440 31 6 0 -0.906453 10.458291 2.140035 32 1 0 4.037449 11.801946 6.002490 33 1 0 0.820474 12.508957 3.458567 34 1 0 0.916326 7.957456 5.317649 35 1 0 -2.220441 8.952058 4.132485 36 1 0 -2.756610 7.023022 8.943959 37 1 0 -1.010537 6.831358 10.484946 38 1 0 0.658942 5.831150 11.986847 39 1 0 3.171074 4.943653 8.609183 40 1 0 1.477162 5.927241 7.099633 41 1 0 1.959019 8.713481 2.423635 42 1 0 0.474322 10.962674 -0.911105 43 1 0 -1.570788 11.558110 0.434475 44 1 0 -0.944899 11.045784 4.894980 45 1 0 -0.214883 10.059253 6.173892 46 1 0 -0.487715 6.482568 3.612500 47 1 0 -2.263840 6.495557 3.598423 48 1 0 -1.362010 7.422333 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898237 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651719 4.243819 4.788020 0.000000 5 N 5.467734 3.874776 5.517439 2.839269 0.000000 6 N 5.980952 5.183574 6.110340 3.095113 1.352187 7 N 7.656862 5.292460 5.429622 4.451785 2.190482 8 N 2.553376 5.242915 7.426024 2.770070 4.368836 9 N 9.349628 12.645394 13.141390 8.990526 10.099198 10 C 7.258072 5.827223 6.012608 4.043202 2.083043 11 C 6.608480 3.987051 5.080786 3.766873 1.344796 12 C 4.095313 3.022237 5.800695 2.419285 1.446805 13 C 4.035229 2.884878 4.878794 1.403529 2.488043 14 C 2.848384 2.997894 5.891185 2.440630 3.845751 15 C 3.718419 3.811351 5.632905 2.950480 5.044449 16 C 1.733991 4.213249 7.179883 2.946272 4.275534 17 C 1.718385 6.313923 9.541753 4.990248 5.932952 18 C 2.539957 6.324291 8.795396 4.084166 5.335102 19 C 8.192654 11.533648 12.246705 7.961028 9.107153 20 C 3.986522 7.605643 9.489517 4.752153 6.026627 21 C 4.705035 8.677403 10.826702 6.061871 6.995363 22 C 6.079276 9.900613 11.619288 6.943356 7.894085 23 C 6.761465 10.172622 11.207504 6.746065 7.943061 24 C 6.292607 9.280956 9.921600 5.599750 7.103924 25 C 4.975590 7.967587 8.991489 4.470786 6.097175 26 C 5.263415 2.374592 3.622209 2.357376 2.980400 27 C 6.428862 3.623147 2.346651 2.644331 3.598711 28 C 7.598824 4.075781 1.343872 4.028684 4.599911 29 C 7.840705 3.615033 2.350686 4.942084 5.074839 30 C 6.919835 2.342499 3.607504 4.794216 4.654763 31 C 5.596010 1.355226 4.064711 3.683676 3.645337 32 H 8.055208 6.902155 6.646293 4.771591 3.124541 33 H 6.773054 3.363735 4.866792 4.242366 2.133717 34 H 4.137101 4.783506 5.734886 0.973612 3.220961 35 H 2.847018 2.274166 6.228900 3.356793 4.117599 36 H 2.454659 7.224227 10.620510 6.052892 6.858168 37 H 4.432945 8.679521 11.347478 6.562159 7.241078 38 H 6.778575 10.754683 12.658063 7.960297 8.731875 39 H 7.115232 9.727581 9.768452 5.788725 7.436582 40 H 4.914430 7.362388 7.999853 3.634352 5.621186 41 H 6.572389 4.511609 2.587768 2.245258 3.715917 42 H 8.874977 4.501433 2.594888 5.985301 6.036771 43 H 7.357891 2.554767 4.505993 5.763639 5.389104 44 H 4.133589 2.332076 6.139418 3.359860 2.075980 45 H 3.537314 3.865441 6.737776 2.713020 2.044065 46 H 4.210333 4.653571 5.518545 2.610548 5.164431 47 H 3.469059 4.387681 6.610597 3.935654 5.954222 48 H 4.613150 3.478441 4.914700 3.343577 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460395 6.420445 0.000000 9 N 9.116819 11.207223 7.625278 0.000000 10 C 1.319937 1.359456 5.744911 9.896318 0.000000 11 C 2.203772 1.320711 5.643246 11.272365 2.087475 12 C 2.435965 3.601449 3.344776 9.964532 3.472919 13 C 3.302853 4.373166 2.957471 9.972356 4.272883 14 C 4.627968 5.867181 2.474983 10.038553 5.724092 15 C 5.746776 6.875607 3.182862 10.375931 6.758248 16 C 4.746857 6.430655 1.302565 8.885691 6.005716 17 C 6.066897 8.062187 2.305054 7.760440 7.385188 18 C 5.264108 7.371716 1.379584 6.862648 6.569609 19 C 8.192930 10.340506 6.483005 1.159674 9.058002 20 C 5.627507 7.855846 2.463289 5.387986 6.854548 21 C 6.510480 8.763959 3.726259 4.831168 7.699682 22 C 7.218831 9.473915 4.871045 3.508475 8.300517 23 C 7.146094 9.356931 5.080083 2.595374 8.131473 24 C 6.348286 8.508490 4.247553 3.510072 7.330834 25 C 5.538115 7.718880 2.868357 4.832886 6.651999 26 C 4.004169 4.280313 4.423044 11.315666 4.599595 27 C 4.347271 4.330487 5.191418 11.492859 4.675798 28 C 5.411846 4.865304 6.542582 12.808390 5.491972 29 C 6.105394 5.330981 7.211510 13.891258 6.172544 30 C 5.867049 5.286405 6.683483 13.754271 6.114790 31 C 4.884804 4.780518 5.352265 12.531463 5.377500 32 H 2.098956 2.151015 6.376269 9.609540 1.080719 33 H 3.231882 2.148044 6.120368 12.211237 3.147164 34 H 3.246989 4.988253 1.938000 8.134161 4.363453 35 H 5.105910 6.106402 3.316770 10.932313 6.143111 36 H 6.937398 8.959987 3.347606 7.717572 8.244905 37 H 6.873975 9.084618 4.065375 5.634829 8.089771 38 H 8.036573 10.276358 5.828176 3.489838 9.088398 39 H 6.612082 8.655688 4.887883 3.492756 7.471014 40 H 5.152306 7.215895 2.524628 5.646797 6.236206 41 H 4.136840 4.399818 4.942383 10.693280 4.476102 42 H 7.042161 6.038790 8.286358 14.894302 6.981663 43 H 6.665487 5.967939 7.441367 14.662559 6.889535 44 H 3.260243 3.972120 4.039223 10.879018 4.124442 45 H 2.515564 4.194344 2.734784 9.116715 3.750671 46 H 5.640301 6.899294 3.003181 9.652934 6.634608 47 H 6.653137 7.873711 3.486204 10.574176 7.728598 48 H 6.077405 6.861573 4.185595 11.333116 6.940689 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342372 1.553597 0.000000 14 C 4.761202 2.549913 1.563998 0.000000 15 C 5.837051 3.921435 2.559829 1.535488 0.000000 16 C 5.440853 2.967386 2.521410 1.506384 2.487596 17 C 7.217657 4.773410 4.810869 3.917144 4.684913 18 C 6.661508 4.353964 4.257714 3.669281 4.360466 19 C 10.318048 8.893416 8.893360 8.911166 9.277911 20 C 7.362432 5.317664 5.263311 4.931989 5.495739 21 C 8.331494 6.337378 6.493741 6.138073 6.787776 22 C 9.200972 7.409579 7.556363 7.334694 7.902977 23 C 9.203150 7.604129 7.591227 7.529402 7.943152 24 C 8.334706 6.780033 6.573024 6.590070 6.879386 25 C 7.371458 5.594204 5.324918 5.230488 5.568373 26 C 3.217749 2.512151 1.526223 2.538037 3.004367 27 C 3.596434 3.566525 2.532743 3.629381 3.683201 28 C 4.231143 4.701402 3.806290 4.779446 4.687016 29 C 4.541332 5.062997 4.350545 5.133884 5.128780 30 C 4.241790 4.382729 3.848984 4.427804 4.661909 31 C 3.585083 3.107795 2.563065 3.125048 3.627285 32 H 3.130872 4.459239 5.201467 6.632935 7.612545 33 H 1.080514 2.856855 3.532124 4.814536 5.835159 34 H 4.351450 2.648785 1.924641 2.495958 3.085109 35 H 4.879914 2.752050 2.166737 1.092269 2.154949 36 H 8.142267 5.731540 5.869901 4.953888 5.684886 37 H 8.570754 6.485554 6.781912 6.303524 7.067795 38 H 10.029303 8.262032 8.512848 8.264406 8.883790 39 H 8.587040 7.243773 6.918238 7.065649 7.216585 40 H 6.837560 5.127994 4.621389 4.608452 4.789206 41 H 3.895055 3.805297 2.724305 3.871268 3.833706 42 H 5.364960 6.107473 5.433379 6.185750 6.097069 43 H 4.901135 5.065828 4.698200 5.102196 5.375195 44 H 2.739461 1.090524 2.189892 2.811057 4.229421 45 H 3.310254 1.090397 2.180603 2.759721 4.196317 46 H 6.013971 4.218063 2.779552 2.168796 1.091947 47 H 6.795734 4.716551 3.511108 2.172221 1.092441 48 H 5.800283 4.242882 2.824220 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035109 2.503618 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939010 3.764649 2.454370 2.420719 25 C 4.155345 3.756388 2.486704 3.720909 1.399619 26 C 3.866605 6.243166 5.750362 10.265579 6.752703 27 C 4.883015 7.242771 6.558774 10.508370 7.369650 28 C 6.138799 8.536366 7.912791 11.845052 8.751328 29 C 6.585606 8.990820 8.553177 12.888425 9.542913 30 C 5.873507 8.211973 7.955601 12.700145 9.081656 31 C 4.526808 6.845986 6.598001 11.456119 7.748364 32 H 6.799637 7.999893 7.096259 8.866393 7.171526 33 H 5.699185 7.612385 7.191524 11.226120 8.044352 34 H 2.462898 4.205590 3.185709 7.077226 3.780435 35 H 2.119923 4.266241 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822916 2.753819 2.728976 4.585130 2.160759 38 H 6.860114 5.077916 4.649085 2.674428 3.403840 39 H 6.179636 5.875502 4.633399 2.675656 3.403792 40 H 3.777271 4.022341 2.685851 4.594618 2.150443 41 H 4.905380 7.146767 6.288541 9.751872 6.912498 42 H 7.650971 10.058725 9.631162 13.907526 10.615000 43 H 6.516479 8.769545 8.653842 13.590466 9.854893 44 H 3.359475 5.097905 4.953255 9.791481 6.061271 45 H 2.575758 3.926639 3.505862 8.032520 4.421627 46 H 2.771999 4.808300 4.204389 8.591995 5.104584 47 H 2.697881 4.501954 4.416667 9.466648 5.610886 48 H 3.440267 5.717013 5.413291 10.251250 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008379 9.046001 9.003601 7.910621 6.707480 27 C 8.683870 9.587466 9.346240 8.140944 7.064462 28 C 10.067089 10.970993 10.707347 9.482108 8.429787 29 C 10.820961 11.824532 11.687958 10.518354 9.384616 30 C 10.294408 11.398308 11.424169 10.348644 9.125593 31 C 8.937428 10.065569 10.151210 9.126045 7.870801 32 H 7.926424 8.358561 8.084628 7.338269 6.851575 33 H 9.043238 9.999685 10.059126 9.171660 8.125446 34 H 5.098523 5.984124 5.823885 4.714512 3.533798 35 H 6.793270 8.061610 8.386627 7.535239 6.162731 36 H 2.942355 4.261479 5.271871 5.280242 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245485 9.034179 8.660971 7.402962 6.428259 42 H 11.899085 12.891578 12.727147 11.537983 10.426068 43 H 11.020431 12.176492 12.285882 11.256865 10.001127 44 H 6.998502 8.151143 8.472239 7.719708 6.495214 45 H 5.339979 6.428713 6.725874 6.025060 4.851135 46 H 6.463414 7.450204 7.320508 6.160253 4.928959 47 H 6.816530 7.973391 8.115812 7.142601 5.826655 48 H 7.844931 8.947024 8.939320 7.825664 6.543517 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571982 5.508207 6.292262 7.062106 7.113002 33 H 3.039430 3.519003 3.894005 3.885966 3.446267 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757149 4.038903 4.997524 5.053978 4.097900 36 H 7.296661 8.317847 9.606333 10.030246 9.206820 37 H 8.305380 9.121419 10.490008 11.129298 10.478460 38 H 10.017192 10.603381 11.987690 12.811000 12.339062 39 H 8.138862 8.185022 9.473513 10.602740 10.574493 40 H 5.903037 6.145360 7.489145 8.493078 8.325111 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987472 4.922255 4.980824 4.053173 45 H 3.461189 4.469662 5.690331 6.120460 5.429143 46 H 3.332300 3.678793 4.772508 5.478568 5.250827 47 H 4.011279 4.743898 5.668821 5.992894 5.429106 48 H 2.669408 3.205990 3.958336 4.274005 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416084 0.000000 33 H 2.987646 4.161772 0.000000 34 H 4.435530 4.999052 4.917472 0.000000 35 H 2.822262 7.126007 4.727881 3.497592 0.000000 36 H 7.843311 8.811901 8.542865 5.245355 5.211424 37 H 9.099616 8.383395 9.217252 5.628664 6.805512 38 H 10.991842 9.103693 10.832855 7.004686 8.928713 39 H 9.428008 7.387939 9.449233 5.000110 8.073201 40 H 7.128089 6.501611 7.550337 2.758946 5.623678 41 H 3.366856 5.163980 4.095486 3.167664 4.521612 42 H 3.386797 7.822918 4.648101 6.929940 6.061528 43 H 2.135387 7.906616 3.970815 6.557121 4.570431 44 H 2.817152 5.159666 2.705679 3.630507 2.567508 45 H 4.112116 4.598770 3.800790 2.535811 3.068466 46 H 4.260266 7.381392 6.168664 2.655967 3.061226 47 H 4.435387 8.581582 6.759699 3.899531 2.514260 48 H 3.079917 7.835957 5.637715 3.749939 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727126 2.458309 0.000000 39 H 6.290731 4.956591 4.301984 0.000000 40 H 4.746273 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794622 10.072391 7.344501 5.464456 42 H 11.094236 12.212393 13.882499 11.581752 9.514893 43 H 9.715170 11.120613 13.085376 11.535257 9.242350 44 H 5.988250 7.000958 8.947585 8.244547 6.076707 45 H 4.832426 5.444038 7.240916 6.600357 4.559993 46 H 5.819316 6.901124 8.477550 6.381367 4.040944 47 H 5.394052 7.007690 8.907847 7.553437 5.155245 48 H 6.714872 8.126434 9.937838 8.087036 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977601 4.533246 0.000000 45 H 4.538874 7.175538 6.084896 1.772508 0.000000 46 H 3.518079 6.438933 6.085558 4.762007 4.407702 47 H 4.912418 6.912923 6.010020 4.911744 4.850896 48 H 3.563368 5.175706 4.578553 4.426067 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415786969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991250982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000013 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3400 913. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000088 0.000001413 0.000000853 2 9 0.000000260 0.000001634 0.000001114 3 9 -0.000001087 0.000000100 -0.000000342 4 8 -0.000000383 -0.000000100 -0.000000263 5 7 0.000001127 -0.000000248 0.000000303 6 7 0.000001279 -0.000001086 -0.000000064 7 7 0.000001490 -0.000000906 0.000000089 8 7 -0.000000319 0.000000036 -0.000000063 9 7 -0.000000258 -0.000002794 -0.000001851 10 6 0.000001496 -0.000001247 -0.000000123 11 6 0.000001498 -0.000000223 0.000000366 12 6 0.000000736 0.000000216 0.000000447 13 6 -0.000000065 0.000000439 0.000000186 14 6 -0.000000397 0.000000983 0.000000422 15 6 -0.000001147 0.000001132 0.000000179 16 6 -0.000000130 0.000000824 0.000000314 17 6 0.000000167 0.000000739 0.000000383 18 6 -0.000000098 0.000000099 0.000000169 19 6 -0.000000292 -0.000002391 -0.000001497 20 6 -0.000000051 -0.000000529 -0.000000378 21 6 0.000000305 -0.000000752 -0.000000371 22 6 0.000000419 -0.000001354 -0.000000729 23 6 -0.000000092 -0.000001758 -0.000000963 24 6 -0.000000492 -0.000001615 -0.000000961 25 6 -0.000000602 -0.000000865 -0.000000685 26 6 -0.000000244 0.000000588 0.000000333 27 6 -0.000000614 0.000000312 -0.000000050 28 6 -0.000000687 0.000000465 -0.000000058 29 6 -0.000000473 0.000000997 0.000000464 30 6 -0.000000153 0.000001408 0.000000727 31 6 0.000000123 0.000001193 0.000000739 32 1 0.000001696 -0.000001860 -0.000000387 33 1 0.000001326 0.000000127 0.000000681 34 1 -0.000000326 -0.000000233 -0.000000198 35 1 -0.000000128 0.000001526 0.000000768 36 1 0.000000225 0.000000833 0.000000521 37 1 0.000000563 -0.000000345 0.000000035 38 1 0.000000528 -0.000001426 -0.000000652 39 1 -0.000000857 -0.000001907 -0.000001446 40 1 -0.000000772 -0.000000844 -0.000000826 41 1 -0.000000722 -0.000000180 -0.000000426 42 1 -0.000000594 0.000001165 0.000000424 43 1 0.000000059 0.000001854 0.000001092 44 1 0.000001023 0.000000787 0.000000806 45 1 0.000000970 0.000000072 0.000000472 46 1 -0.000001515 0.000000747 -0.000000175 47 1 -0.000001515 0.000001557 0.000000344 48 1 -0.000001366 0.000001417 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002794 RMS 0.000000895 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 0.000000221 RMS 0.000000051 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 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 DE= -9.41D-11 DEPred=-2.63D-11 R= 3.58D+00 Trust test= 3.58D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00038 0.00312 0.00423 0.00455 Eigenvalues --- 0.00716 0.00864 0.01107 0.01401 0.01597 Eigenvalues --- 0.01736 0.01827 0.01964 0.02010 0.02108 Eigenvalues --- 0.02135 0.02144 0.02153 0.02189 0.02201 Eigenvalues --- 0.02214 0.02221 0.02239 0.02248 0.02251 Eigenvalues --- 0.02263 0.02277 0.02318 0.02329 0.02483 Eigenvalues --- 0.02541 0.02838 0.03143 0.03456 0.04144 Eigenvalues --- 0.04382 0.04876 0.05116 0.05328 0.05479 Eigenvalues --- 0.05600 0.05858 0.06154 0.07081 0.07466 Eigenvalues --- 0.08241 0.08570 0.08829 0.09212 0.11793 Eigenvalues --- 0.13272 0.14417 0.14545 0.15272 0.15636 Eigenvalues --- 0.15795 0.15916 0.15982 0.15988 0.16000 Eigenvalues --- 0.16015 0.16040 0.16104 0.16573 0.17170 Eigenvalues --- 0.17712 0.18881 0.19301 0.21268 0.21713 Eigenvalues --- 0.22036 0.22357 0.22656 0.23111 0.23458 Eigenvalues --- 0.24161 0.24269 0.24560 0.24810 0.24979 Eigenvalues --- 0.25143 0.25272 0.25630 0.25881 0.26736 Eigenvalues --- 0.28692 0.29210 0.29881 0.30368 0.32156 Eigenvalues --- 0.32459 0.33246 0.33915 0.34373 0.34623 Eigenvalues --- 0.34629 0.34911 0.34967 0.35263 0.35380 Eigenvalues --- 0.35483 0.35516 0.35557 0.35597 0.35701 Eigenvalues --- 0.35846 0.36044 0.36249 0.36599 0.36859 Eigenvalues --- 0.37278 0.38564 0.39745 0.41976 0.42606 Eigenvalues --- 0.42796 0.45020 0.45371 0.45771 0.46203 Eigenvalues --- 0.46607 0.46867 0.47350 0.47739 0.48168 Eigenvalues --- 0.48339 0.48872 0.49922 0.51211 0.51515 Eigenvalues --- 0.53009 0.53225 0.53710 0.55546 0.59701 Eigenvalues --- 0.62416 0.67156 1.28412 Eigenvalue 1 is 9.92D-06 Eigenvector: D19 D18 D17 D74 D73 1 -0.26932 -0.23904 -0.20965 -0.19821 -0.18928 D68 D66 D67 D65 D58 1 0.17806 0.17785 0.16376 0.16356 -0.15824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.95995792D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.18960 0.07502 0.03654 0.01155 1.06649 Iteration 1 RMS(Cart)= 0.00009998 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 -0.00001 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00003 0.00003 2.95556 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00001 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 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-3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000565 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-5.595133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992064 7.926317 6.673723 2 9 0 -2.014845 10.809337 2.836381 3 9 0 2.403531 9.481274 -0.007345 4 8 0 1.073349 8.394704 4.461989 5 7 0 1.118767 11.163837 5.087742 6 7 0 2.143341 10.900674 5.929996 7 7 0 2.713847 12.533302 4.472519 8 7 0 -0.509829 7.358282 6.485110 9 7 0 3.787312 4.284513 11.983410 10 6 0 3.070977 11.746395 5.521979 11 6 0 1.479562 12.132390 4.227386 12 6 0 -0.105538 10.394835 5.142214 13 6 0 -0.065265 9.168628 4.189075 14 6 0 -1.364250 8.316351 4.369073 15 6 0 -1.369535 7.100402 3.431443 16 6 0 -1.497253 7.857355 5.797648 17 6 0 -2.208347 7.236712 8.038671 18 6 0 -0.889750 7.008752 7.764459 19 6 0 2.997137 4.747533 11.272010 20 6 0 0.110828 6.432141 8.681663 21 6 0 -0.107550 6.402803 10.064266 22 6 0 0.833134 5.848324 10.917226 23 6 0 2.017822 5.319930 10.391929 24 6 0 2.251845 5.352285 9.013083 25 6 0 1.301861 5.905544 8.168754 26 6 0 0.057835 9.654025 2.747340 27 6 0 1.183259 9.331033 1.991440 28 6 0 1.306120 9.807552 0.696375 29 6 0 0.343000 10.607173 0.103591 30 6 0 -0.785415 10.935833 0.846456 31 6 0 -0.906460 10.458284 2.140047 32 1 0 4.037547 11.802002 6.002191 33 1 0 0.820271 12.509097 3.458660 34 1 0 0.916374 7.957391 5.317579 35 1 0 -2.220426 8.951974 4.132453 36 1 0 -2.756589 7.023160 8.944021 37 1 0 -1.010624 6.831250 10.484978 38 1 0 0.658813 5.830957 11.986873 39 1 0 3.171084 4.943721 8.609226 40 1 0 1.477192 5.927367 7.099685 41 1 0 1.959031 8.713501 2.423599 42 1 0 0.474277 10.962717 -0.911101 43 1 0 -1.570823 11.558114 0.434503 44 1 0 -0.944871 11.045731 4.895039 45 1 0 -0.214769 10.059233 6.173911 46 1 0 -0.487653 6.482492 3.612603 47 1 0 -2.263776 6.495521 3.598402 48 1 0 -1.361845 7.422260 2.387682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898159 0.000000 3 F 8.727371 5.419647 0.000000 4 O 4.651745 4.243819 4.788002 0.000000 5 N 5.467706 3.874767 5.517385 2.839319 0.000000 6 N 5.980996 5.183561 6.110189 3.095128 1.352183 7 N 7.656829 5.292403 5.429581 4.451892 2.190482 8 N 2.553376 5.242908 7.426084 2.770133 4.368891 9 N 9.349623 12.645415 13.141513 8.990608 10.099331 10 C 7.258098 5.827187 6.012460 4.043257 2.083041 11 C 6.608408 3.987009 5.080854 3.767008 1.344797 12 C 4.095258 3.022273 5.800687 2.419298 1.446808 13 C 4.035216 2.884886 4.878794 1.403525 2.488050 14 C 2.848388 2.997900 5.891201 2.440627 3.845782 15 C 3.718483 3.811394 5.632924 2.950410 5.044450 16 C 1.733990 4.213218 7.179914 2.946306 4.275553 17 C 1.718386 6.313867 9.541794 4.990302 5.932957 18 C 2.539952 6.324258 8.795453 4.084229 5.335137 19 C 8.192645 11.533659 12.246816 7.961105 9.107272 20 C 3.986517 7.605633 9.489602 4.752236 6.026704 21 C 4.705029 8.677422 10.826812 6.061988 6.995506 22 C 6.079269 9.900642 11.619411 6.943474 7.894249 23 C 6.761454 10.172626 11.207607 6.746143 7.943171 24 C 6.292601 9.280933 9.921677 5.599788 7.103965 25 C 4.975583 7.967555 8.991557 4.470820 6.097196 26 C 5.263397 2.374590 3.622212 2.357367 2.980367 27 C 6.428867 3.623145 2.346652 2.644316 3.598669 28 C 7.598824 4.075783 1.343871 4.028669 4.599861 29 C 7.840681 3.615030 2.350689 4.942071 5.074785 30 C 6.919793 2.342498 3.607506 4.794207 4.654718 31 C 5.595964 1.355225 4.064712 3.683669 3.645306 32 H 8.055267 6.902115 6.646074 4.771622 3.124540 33 H 6.772917 3.363673 4.866992 4.242517 2.133713 34 H 4.137147 4.783512 5.734864 0.973610 3.221038 35 H 2.847008 2.274174 6.228889 3.356799 4.117661 36 H 2.454667 7.224167 10.620551 6.052946 6.858169 37 H 4.432938 8.679555 11.347595 6.562295 7.241255 38 H 6.778568 10.754730 12.658203 7.960434 8.732077 39 H 7.115226 9.727541 9.768511 5.788726 7.436579 40 H 4.914417 7.362318 7.999889 3.634320 5.621121 41 H 6.572409 4.511608 2.587768 2.245239 3.715891 42 H 8.874953 4.501429 2.594893 5.985288 6.036715 43 H 7.357836 2.554768 4.505994 5.763632 5.389061 44 H 4.133456 2.332124 6.139437 3.359864 2.075978 45 H 3.537303 3.865493 6.737763 2.713039 2.044073 46 H 4.210363 4.653646 5.518664 2.610505 5.164456 47 H 3.469176 4.387670 6.610589 3.935617 5.954234 48 H 4.613224 3.478510 4.914646 3.343436 5.238622 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460494 6.420548 0.000000 9 N 9.117020 11.207512 7.625272 0.000000 10 C 1.319936 1.359459 5.745026 9.896611 0.000000 11 C 2.203771 1.320712 5.643323 11.272568 2.087478 12 C 2.435966 3.601452 3.344769 9.964552 3.472921 13 C 3.302837 4.373195 2.957493 9.972392 4.272883 14 C 4.628002 5.867219 2.474983 10.038547 5.724128 15 C 5.746749 6.875627 3.182841 10.375858 6.758235 16 C 4.746918 6.430693 1.302568 8.885690 6.005777 17 C 6.066985 8.062214 2.305058 7.760436 7.385272 18 C 5.264214 7.371800 1.379582 6.862648 6.569729 19 C 8.193121 10.340770 6.482996 1.159678 9.058277 20 C 5.627661 7.856001 2.463290 5.387984 6.854734 21 C 6.510726 8.764185 3.726275 4.831171 7.699961 22 C 7.219096 9.474189 4.871055 3.508478 8.300836 23 C 7.146280 9.357169 5.080072 2.595379 8.131729 24 C 6.348372 8.508653 4.247531 3.510076 7.330991 25 C 5.538181 7.719004 2.868331 4.832889 6.652122 26 C 4.004093 4.280289 4.423076 11.315725 4.599528 27 C 4.347155 4.330471 5.191470 11.492951 4.675698 28 C 5.411714 4.865252 6.542633 12.808491 5.491838 29 C 6.105273 5.330893 7.211546 13.891343 6.172407 30 C 5.866961 5.286310 6.683505 13.754332 6.114678 31 C 4.884742 4.780455 5.352279 12.531509 5.377425 32 H 2.098957 2.151017 6.376400 9.609904 1.080718 33 H 3.231878 2.148052 6.120413 12.211408 3.147170 34 H 3.247063 4.988386 1.938070 8.134226 4.363559 35 H 5.105983 6.106440 3.316774 10.932321 6.143169 36 H 6.937490 8.960003 3.347608 7.717558 8.244989 37 H 6.874269 9.084863 4.065403 5.634835 8.090086 38 H 8.036890 10.276677 5.828193 3.489844 9.088773 39 H 6.612097 8.655815 4.887851 3.492766 7.471110 40 H 5.152253 7.215933 2.524574 5.646804 6.236216 41 H 4.136727 4.399852 4.942445 10.693388 4.476028 42 H 7.042033 6.038690 8.286395 14.894395 6.981512 43 H 6.665409 5.967827 7.441380 14.662610 6.889424 44 H 3.260249 3.972103 4.039166 10.878999 4.124442 45 H 2.515592 4.194347 2.734783 9.116706 3.750688 46 H 5.640281 6.899373 3.003131 9.652815 6.634624 47 H 6.653148 7.873729 3.486226 10.574147 7.728610 48 H 6.077309 6.861528 4.185563 11.333016 6.940596 11 12 13 14 15 11 C 0.000000 12 C 2.523598 0.000000 13 C 3.342431 1.553602 0.000000 14 C 4.761249 2.549941 1.564014 0.000000 15 C 5.837103 3.921443 2.559821 1.535483 0.000000 16 C 5.440870 2.967368 2.521415 1.506384 2.487612 17 C 7.217632 4.773365 4.810872 3.917150 4.684947 18 C 6.661545 4.353932 4.257724 3.669279 4.360461 19 C 10.318230 8.893426 8.893389 8.911156 9.277839 20 C 7.362530 5.317656 5.263337 4.931991 5.495712 21 C 8.331642 6.337423 6.493801 6.138093 6.787753 22 C 9.201158 7.409632 7.556426 7.334710 7.902936 23 C 9.203311 7.604133 7.591254 7.529392 7.943087 24 C 8.334815 6.779986 6.573016 6.590043 6.879318 25 C 7.371537 5.594144 5.324903 5.230460 5.568317 26 C 3.217784 2.512152 1.526225 2.538054 3.004392 27 C 3.596506 3.566518 2.532743 3.629397 3.683216 28 C 4.231194 4.701400 3.806294 4.779463 4.687044 29 C 4.541337 5.063002 4.350548 5.133898 5.128822 30 C 4.241764 4.382744 3.848991 4.427818 4.661962 31 C 3.585068 3.107813 2.563071 3.125061 3.627328 32 H 3.130875 4.459241 5.201453 6.632967 7.612511 33 H 1.080515 2.856847 3.532197 4.814572 5.835235 34 H 4.351588 2.648810 1.924638 2.495949 3.085015 35 H 4.879956 2.752130 2.166764 1.092265 2.154936 36 H 8.142226 5.731492 5.869904 4.953897 5.684927 37 H 8.570914 6.485634 6.781994 6.303560 7.067787 38 H 10.029522 8.262117 8.512931 8.264432 8.883752 39 H 8.587126 7.243692 6.918203 7.065605 7.216503 40 H 6.837574 5.127865 4.621320 4.608392 4.789140 41 H 3.895168 3.805285 2.724301 3.871278 3.833691 42 H 5.364959 6.107478 5.433383 6.185763 6.097114 43 H 4.901082 5.065848 4.698208 5.102210 5.375255 44 H 2.739427 1.090522 2.189887 2.811056 4.229429 45 H 3.310241 1.090395 2.180620 2.759779 4.196343 46 H 6.014086 4.218074 2.779578 2.168803 1.091947 47 H 6.795770 4.716566 3.511103 2.172211 1.092440 48 H 5.800296 4.242871 2.824170 2.173779 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735579 6.614194 5.702974 0.000000 20 C 3.596485 2.537586 1.474754 4.228308 0.000000 21 C 4.717099 3.035092 2.503622 3.719899 1.400051 22 C 5.973022 4.411838 3.775562 2.453675 2.420808 23 C 6.316779 5.203112 4.267282 1.435702 2.792607 24 C 5.538063 4.939014 3.764647 2.454370 2.420720 25 C 4.155328 3.756393 2.486701 3.720907 1.399622 26 C 3.866613 6.243169 5.750380 10.265630 6.752742 27 C 4.883041 7.242801 6.558819 10.508454 7.369720 28 C 6.138824 8.536393 7.912834 11.845142 8.751397 29 C 6.585614 8.990821 8.553199 12.888499 9.542961 30 C 5.873504 8.211954 7.955603 12.700194 9.081683 31 C 4.526799 6.845961 6.597996 11.456155 7.748382 32 H 6.799712 8.000019 7.096414 8.866735 7.171757 33 H 5.699165 7.612297 7.191514 11.226267 8.044406 34 H 2.462940 4.205663 3.185785 7.077289 3.780523 35 H 2.119916 4.266240 4.328774 9.791505 5.699089 36 H 3.490196 1.079737 2.208316 6.610853 2.939424 37 H 4.822941 2.753790 2.728981 4.585134 2.160761 38 H 6.860132 5.077898 4.649088 2.674434 3.403839 39 H 6.179612 5.875510 4.633396 2.675662 3.403794 40 H 3.777232 4.022347 2.685839 4.594620 2.150442 41 H 4.905415 7.146815 6.288601 9.751971 6.912584 42 H 7.650981 10.058727 9.631186 13.907606 10.615052 43 H 6.516468 8.769511 8.653832 13.590505 9.854907 44 H 3.359400 5.097785 4.953161 9.791449 6.061206 45 H 2.575772 3.926615 3.505834 8.032503 4.421609 46 H 2.771996 4.808296 4.204347 8.591877 5.104516 47 H 2.697931 4.502047 4.416717 9.466622 5.610909 48 H 3.440278 5.717050 5.413279 10.251154 6.539365 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399508 0.000000 24 C 2.788427 2.425811 1.398939 0.000000 25 C 2.413850 2.788742 2.407915 1.386167 0.000000 26 C 8.008446 9.046076 9.003648 7.910637 6.707491 27 C 8.683965 9.587571 9.346318 8.140994 7.064506 28 C 10.067183 10.971099 10.707430 9.482164 8.429836 29 C 10.821034 11.824618 11.688023 10.518393 9.384646 30 C 10.294459 11.398372 11.424210 10.348660 9.125600 31 C 8.937473 10.065624 10.151239 9.126047 7.870795 32 H 7.926767 8.358954 8.084946 7.338464 6.851729 33 H 9.043324 9.999814 10.059248 9.171749 8.125504 34 H 5.098648 5.984242 5.823953 4.714532 3.533819 35 H 6.793300 8.061639 8.386628 7.535219 6.162708 36 H 2.942311 4.261442 5.271852 5.280247 4.280317 37 H 1.084485 2.133642 3.385887 3.872664 3.401384 38 H 2.147262 1.083897 2.156826 3.407390 3.872609 39 H 3.872403 3.407519 2.156288 1.083986 2.147816 40 H 3.395024 3.872296 3.391184 2.142872 1.083570 41 H 8.245598 9.034301 8.661066 7.403028 6.428320 42 H 11.899160 12.891668 12.727217 11.538029 10.426104 43 H 11.020469 12.176543 12.285913 11.256871 10.001125 44 H 6.998485 8.151139 8.472198 7.719625 6.495115 45 H 5.340022 6.428755 6.725856 6.024985 4.851051 46 H 6.463341 7.450112 7.320397 6.160146 4.928867 47 H 6.816547 7.973388 8.115794 7.142591 5.826659 48 H 7.844902 8.946973 8.939234 7.825566 6.543435 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405877 1.385409 0.000000 29 C 2.824751 2.428691 1.385058 0.000000 30 C 2.442840 2.786046 2.381190 1.390391 0.000000 31 C 1.394812 2.379014 2.720874 2.393841 1.384227 32 H 5.571890 5.508064 6.292075 7.061924 7.112863 33 H 3.039526 3.519174 3.894177 3.886076 3.446302 34 H 3.197152 3.608506 4.993047 5.876714 5.635436 35 H 2.757152 4.038898 4.997517 5.053966 4.097893 36 H 7.296662 8.317876 9.606357 10.030244 9.206796 37 H 8.305462 9.121525 10.490111 11.129379 10.478522 38 H 10.017284 10.603502 11.987812 12.811103 12.339142 39 H 8.138856 8.185050 9.473550 10.602762 10.574492 40 H 5.903004 6.145365 7.489158 8.493074 8.325083 41 H 2.145679 1.081632 2.146286 3.402938 3.867574 42 H 3.907722 3.404378 2.147172 1.083164 2.162534 43 H 3.409883 3.868968 3.377847 2.162525 1.083422 44 H 2.748613 3.987482 4.922279 4.980855 4.053212 45 H 3.461198 4.469656 5.690329 6.120468 5.429166 46 H 3.332395 3.678900 4.772633 5.478699 5.250950 47 H 4.011276 4.743892 5.668815 5.992885 5.429100 48 H 2.669386 3.205929 3.958305 4.274020 3.879800 31 32 33 34 35 31 C 0.000000 32 H 6.415991 0.000000 33 H 2.987671 4.161778 0.000000 34 H 4.435526 4.999144 4.917605 0.000000 35 H 2.822261 7.126065 4.727892 3.497604 0.000000 36 H 7.843284 8.812036 8.542752 5.245429 5.211428 37 H 9.099675 8.383781 9.217335 5.628813 6.805561 38 H 10.991915 9.104155 10.833006 7.004823 8.928755 39 H 9.427992 7.388058 9.449315 5.000086 8.073163 40 H 7.128044 6.501634 7.550349 2.758880 5.623619 41 H 3.366854 5.163854 4.095689 3.167641 4.521605 42 H 3.386797 7.822717 4.648205 6.929926 6.061513 43 H 2.135389 7.906481 3.970796 6.557117 4.570425 44 H 2.817188 5.159672 2.705615 3.630511 2.567567 45 H 4.112145 4.598796 3.800754 2.535849 3.068588 46 H 4.260368 7.381378 6.168819 2.655854 3.061223 47 H 4.435379 8.581586 6.759731 3.899486 2.514209 48 H 3.079958 7.835831 5.637778 3.749792 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.727077 2.458311 0.000000 39 H 6.290744 4.956601 4.301999 0.000000 40 H 4.746286 4.297260 4.956172 2.472962 0.000000 41 H 8.222544 8.794746 10.072528 7.344542 5.464476 42 H 11.094233 12.212475 13.882605 11.581783 9.514897 43 H 9.715130 11.120661 13.085444 11.535249 9.242314 44 H 5.988125 7.000970 8.947612 8.244439 6.076553 45 H 4.832400 5.444130 7.240993 6.600244 4.559836 46 H 5.819313 6.901062 8.477456 6.381254 4.040856 47 H 5.394155 7.007712 8.907840 7.553419 5.155252 48 H 6.714921 8.126429 9.937794 8.086915 5.700685 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950575 2.519440 0.000000 44 H 4.469894 5.977636 4.533292 0.000000 45 H 4.538859 7.175546 6.084926 1.772495 0.000000 46 H 3.518152 6.439069 6.085681 4.762020 4.407702 47 H 4.912402 6.912914 6.010016 4.911740 4.850950 48 H 3.563258 5.175727 4.578632 4.426087 4.754465 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774206 1.771487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321940 0.0729790 0.0655219 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5364566284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4940030959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000156 0.000012 0.000007 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000001311 0.000001246 0.000000640 2 9 0.000000185 0.000002019 0.000002076 3 9 -0.000000821 -0.000000039 -0.000000767 4 8 0.000001381 -0.000001120 0.000003543 5 7 -0.000005081 0.000004141 0.000003918 6 7 0.000004405 -0.000005607 -0.000000009 7 7 -0.000001806 0.000001934 0.000004339 8 7 -0.000002685 0.000002770 -0.000003437 9 7 -0.000006202 0.000001206 -0.000007452 10 6 0.000001650 -0.000000112 -0.000003808 11 6 0.000005627 -0.000007317 -0.000004174 12 6 0.000001408 0.000000039 -0.000002327 13 6 -0.000006443 0.000001009 -0.000000493 14 6 0.000006484 0.000005512 0.000001613 15 6 -0.000002844 -0.000000347 0.000000331 16 6 0.000002926 -0.000003172 0.000001735 17 6 0.000000974 0.000001763 -0.000001588 18 6 0.000000632 -0.000002922 0.000002289 19 6 0.000004645 -0.000006538 0.000003641 20 6 0.000001305 0.000000532 -0.000001925 21 6 0.000001861 -0.000003684 -0.000002770 22 6 0.000002651 -0.000000569 -0.000003785 23 6 0.000000170 -0.000001506 0.000000834 24 6 -0.000002983 -0.000001715 0.000000790 25 6 -0.000001585 0.000001284 0.000001303 26 6 -0.000000221 -0.000000608 -0.000000883 27 6 0.000000310 -0.000000690 0.000000209 28 6 -0.000003619 0.000001794 0.000000980 29 6 0.000001862 0.000000512 -0.000000591 30 6 0.000000013 0.000000495 0.000001697 31 6 -0.000000602 0.000002158 0.000001134 32 1 0.000001432 -0.000001484 0.000000051 33 1 0.000002383 0.000000791 0.000000605 34 1 -0.000000395 0.000000580 0.000001034 35 1 -0.000000471 0.000004852 0.000000001 36 1 -0.000000607 0.000001663 -0.000000166 37 1 0.000000499 0.000000126 0.000000648 38 1 0.000001374 -0.000001615 -0.000000680 39 1 -0.000000962 -0.000002052 -0.000000682 40 1 -0.000000831 -0.000001682 -0.000000721 41 1 -0.000000913 0.000000709 -0.000000619 42 1 -0.000000536 0.000001087 0.000000710 43 1 -0.000000364 0.000001894 0.000001132 44 1 -0.000000158 0.000002066 -0.000000450 45 1 0.000001977 -0.000002244 0.000001357 46 1 -0.000001603 0.000001349 -0.000000229 47 1 -0.000001992 0.000000472 0.000000513 48 1 -0.000001119 0.000001022 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007452 RMS 0.000002438 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 0.000009208 RMS 0.000001415 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 DE= 1.78D-09 DEPred=-5.60D-11 R=-3.19D+01 Trust test=-3.19D+01 RLast= 5.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00102 0.00273 0.00333 0.00464 Eigenvalues --- 0.00618 0.00832 0.00979 0.01340 0.01607 Eigenvalues --- 0.01767 0.01886 0.01963 0.02018 0.02060 Eigenvalues --- 0.02112 0.02124 0.02154 0.02166 0.02206 Eigenvalues --- 0.02210 0.02217 0.02233 0.02237 0.02250 Eigenvalues --- 0.02263 0.02272 0.02283 0.02322 0.02396 Eigenvalues --- 0.02493 0.02755 0.02954 0.03226 0.04349 Eigenvalues --- 0.04773 0.04869 0.05028 0.05269 0.05511 Eigenvalues --- 0.05603 0.05882 0.06543 0.06866 0.07362 Eigenvalues --- 0.08208 0.08316 0.08664 0.09383 0.12088 Eigenvalues --- 0.13439 0.14829 0.15064 0.15311 0.15590 Eigenvalues --- 0.15667 0.15900 0.15980 0.15986 0.16001 Eigenvalues --- 0.16011 0.16035 0.16077 0.16498 0.17586 Eigenvalues --- 0.18111 0.19042 0.19616 0.21563 0.21994 Eigenvalues --- 0.22067 0.22258 0.22670 0.22976 0.23553 Eigenvalues --- 0.23974 0.24572 0.24751 0.24884 0.24960 Eigenvalues --- 0.25111 0.25169 0.25488 0.25885 0.26865 Eigenvalues --- 0.28283 0.28910 0.29609 0.30071 0.30440 Eigenvalues --- 0.32770 0.33571 0.34071 0.34462 0.34641 Eigenvalues --- 0.34706 0.34895 0.34937 0.35281 0.35381 Eigenvalues --- 0.35483 0.35520 0.35548 0.35589 0.35717 Eigenvalues --- 0.35831 0.35918 0.36164 0.36574 0.37264 Eigenvalues --- 0.37817 0.38855 0.39767 0.41546 0.42585 Eigenvalues --- 0.42718 0.43465 0.45184 0.45871 0.46280 Eigenvalues --- 0.46508 0.46947 0.47215 0.47568 0.47966 Eigenvalues --- 0.48276 0.48858 0.49352 0.49774 0.51461 Eigenvalues --- 0.52893 0.53230 0.53688 0.55368 0.59775 Eigenvalues --- 0.62658 0.67364 1.27828 Eigenvalue 1 is 1.09D-05 Eigenvector: D75 D76 D63 D67 D65 1 0.31158 0.30818 -0.29891 -0.29181 -0.28595 D73 D74 D64 D68 D66 1 0.27205 0.26865 -0.20640 -0.19930 -0.19344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-9.97561287D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01932 0.54313 0.39869 0.02980 0.00906 Iteration 1 RMS(Cart)= 0.00008472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00001 0.00000 0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95556 -0.00001 -0.00003 0.00000 -0.00003 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 -0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00001 0.00000 0.00000 1.90236 A17 1.85874 0.00000 -0.00001 0.00000 -0.00001 1.85873 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91785 A20 1.89764 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91447 0.00000 -0.00002 0.00000 -0.00001 1.91445 A22 1.92935 0.00000 0.00001 0.00000 0.00002 1.92937 A23 1.86881 0.00000 0.00001 0.00000 0.00001 1.86882 A24 1.91554 0.00000 -0.00001 0.00000 -0.00001 1.91553 A25 1.90775 0.00000 0.00001 0.00000 0.00001 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94347 0.00000 0.00002 0.00000 0.00002 1.94350 A28 1.92678 0.00000 0.00001 0.00000 0.00001 1.92679 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91506 0.00000 -0.00002 0.00000 -0.00002 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88972 0.00000 0.00000 0.00000 0.00001 1.88973 A33 1.92200 0.00000 -0.00001 0.00000 -0.00001 1.92199 A34 1.92620 0.00000 0.00001 0.00000 0.00001 1.92620 A35 1.92852 0.00000 0.00001 0.00000 0.00001 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 -0.00001 0.00000 -0.00001 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00001 0.00000 0.00001 1.92600 A43 2.11043 0.00000 -0.00001 0.00000 -0.00001 2.11042 A44 2.24652 0.00000 0.00001 0.00000 0.00001 2.24653 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20849 0.00000 0.00001 0.00000 0.00001 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00001 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 -0.00001 2.07672 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09767 0.00000 -0.00001 0.00000 -0.00001 2.09766 A60 2.08857 0.00000 0.00001 0.00000 0.00001 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 -0.00001 0.00000 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 -0.00001 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13765 0.00000 0.00001 0.00000 0.00001 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14259 0.00000 -0.00001 0.00000 -0.00001 3.14258 D1 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 D2 3.12809 0.00000 0.00001 0.00000 0.00002 3.12811 D3 0.00819 0.00000 -0.00001 0.00000 -0.00001 0.00819 D4 -3.11230 0.00000 -0.00001 0.00000 -0.00001 -3.11231 D5 1.24832 0.00000 -0.00001 0.00000 -0.00002 1.24831 D6 -0.86633 0.00000 0.00000 0.00000 0.00000 -0.86633 D7 -2.96653 0.00000 -0.00001 0.00000 -0.00001 -2.96654 D8 0.00550 0.00000 0.00005 0.00000 0.00005 0.00555 D9 3.08553 0.00000 -0.00001 0.00000 -0.00001 3.08552 D10 -0.00677 0.00000 -0.00007 0.00000 -0.00007 -0.00683 D11 3.14112 0.00000 -0.00001 0.00000 -0.00001 3.14111 D12 -3.08008 0.00000 0.00000 -0.00001 -0.00001 -3.08008 D13 0.06780 0.00000 0.00006 0.00000 0.00005 0.06786 D14 -1.59130 0.00000 -0.00004 0.00001 -0.00003 -1.59133 D15 2.55005 0.00000 -0.00006 0.00001 -0.00005 2.55001 D16 0.50565 0.00000 -0.00007 0.00001 -0.00006 0.50559 D17 1.47528 0.00000 -0.00012 0.00002 -0.00010 1.47518 D18 -0.66656 0.00000 -0.00013 0.00002 -0.00011 -0.66667 D19 -2.71096 0.00000 -0.00015 0.00002 -0.00013 -2.71109 D20 -0.00267 0.00000 -0.00002 0.00000 -0.00001 -0.00269 D21 3.13205 0.00000 -0.00003 0.00000 -0.00003 3.13201 D22 -0.00119 0.00000 -0.00002 0.00000 -0.00002 -0.00122 D23 -3.13578 0.00000 -0.00001 0.00000 -0.00001 -3.13579 D24 0.00471 0.00000 0.00005 0.00000 0.00005 0.00477 D25 3.13972 0.00000 -0.00001 0.00000 -0.00001 3.13972 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13622 0.00000 -0.00001 0.00000 -0.00001 -3.13623 D28 0.01491 0.00000 0.00000 0.00000 -0.00001 0.01491 D29 -3.13697 0.00000 0.00002 0.00000 0.00002 -3.13695 D30 0.94373 0.00000 -0.00005 0.00001 -0.00004 0.94368 D31 3.06668 0.00000 -0.00005 0.00001 -0.00004 3.06664 D32 -1.10035 0.00000 -0.00006 0.00001 -0.00005 -1.10040 D33 3.06951 0.00000 -0.00004 0.00001 -0.00003 3.06948 D34 -1.09071 0.00000 -0.00004 0.00001 -0.00003 -1.09074 D35 1.02544 0.00000 -0.00004 0.00001 -0.00004 1.02540 D36 -1.11837 0.00000 -0.00003 0.00001 -0.00002 -1.11839 D37 1.00458 0.00000 -0.00003 0.00001 -0.00002 1.00457 D38 3.12074 0.00000 -0.00003 0.00001 -0.00002 3.12071 D39 -1.03811 0.00000 -0.00007 0.00000 -0.00007 -1.03818 D40 1.09363 0.00000 -0.00008 0.00000 -0.00008 1.09355 D41 -3.12660 0.00000 -0.00008 0.00000 -0.00008 -3.12668 D42 3.13106 0.00000 -0.00006 0.00000 -0.00006 3.13100 D43 -1.02039 0.00000 -0.00006 0.00000 -0.00006 -1.02045 D44 1.04257 0.00000 -0.00007 0.00000 -0.00007 1.04250 D45 1.02671 0.00000 -0.00006 0.00000 -0.00005 1.02666 D46 -3.12473 0.00000 -0.00006 0.00000 -0.00006 -3.12479 D47 -1.06177 0.00000 -0.00007 0.00000 -0.00006 -1.06184 D48 -0.03075 0.00000 0.00002 0.00000 0.00003 -0.03073 D49 -3.13928 0.00000 0.00003 0.00000 0.00004 -3.13924 D50 2.04194 0.00000 0.00001 0.00000 0.00002 2.04196 D51 -1.06659 0.00000 0.00002 0.00000 0.00003 -1.06656 D52 -2.13225 0.00000 0.00000 0.00000 0.00000 -2.13224 D53 1.04241 0.00000 0.00001 0.00000 0.00001 1.04243 D54 1.00532 0.00000 -0.00006 0.00000 -0.00006 1.00526 D55 3.10232 0.00000 -0.00007 0.00000 -0.00007 3.10225 D56 -1.08946 0.00000 -0.00006 0.00000 -0.00006 -1.08952 D57 -1.13318 0.00000 -0.00007 0.00000 -0.00007 -1.13325 D58 0.96382 0.00000 -0.00008 0.00000 -0.00008 0.96375 D59 3.05522 0.00000 -0.00007 0.00000 -0.00006 3.05516 D60 3.08322 0.00000 -0.00007 0.00000 -0.00007 3.08315 D61 -1.10296 0.00000 -0.00008 0.00000 -0.00008 -1.10303 D62 0.98844 0.00000 -0.00006 0.00000 -0.00006 0.98838 D63 2.36826 0.00000 0.00005 -0.00001 0.00004 2.36830 D64 -0.78812 0.00000 0.00006 -0.00001 0.00005 -0.78807 D65 -1.76655 0.00000 0.00007 -0.00001 0.00006 -1.76649 D66 1.36025 0.00000 0.00008 -0.00001 0.00007 1.36032 D67 0.30825 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-0.00003 0.00727 D86 3.13907 0.00000 -0.00002 0.00000 -0.00002 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13872 0.00000 0.00002 0.00000 0.00002 3.13873 D90 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13874 0.00000 -0.00001 0.00000 -0.00001 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10887 0.00000 0.00001 0.00000 0.00000 -3.10887 D102 0.02627 0.00000 -0.00001 0.00000 -0.00001 0.02626 D103 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D104 3.13657 0.00000 -0.00002 0.00000 -0.00002 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00459 0.00000 0.00001 0.00000 0.00001 0.00461 D112 -3.13511 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13199 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.723665D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926243 6.673695 2 9 0 -2.014832 10.809367 2.836361 3 9 0 2.403547 9.481213 -0.007316 4 8 0 1.073325 8.394741 4.462048 5 7 0 1.118731 11.163833 5.087792 6 7 0 2.143240 10.900674 5.930133 7 7 0 2.713901 12.533214 4.472618 8 7 0 -0.509837 7.358282 6.485082 9 7 0 3.787393 4.284621 11.983379 10 6 0 3.070928 11.746354 5.522144 11 6 0 1.479639 12.132298 4.227386 12 6 0 -0.105592 10.394862 5.142201 13 6 0 -0.065294 9.168648 4.189082 14 6 0 -1.364274 8.316391 4.369070 15 6 0 -1.369615 7.100457 3.431415 16 6 0 -1.497269 7.857342 5.797629 17 6 0 -2.208355 7.236635 8.038630 18 6 0 -0.889751 7.008710 7.764423 19 6 0 2.997203 4.747608 11.271981 20 6 0 0.110848 6.432131 8.681621 21 6 0 -0.107491 6.402855 10.064230 22 6 0 0.833215 5.848421 10.917195 23 6 0 2.017876 5.319978 10.391901 24 6 0 2.251855 5.352256 9.013047 25 6 0 1.301863 5.905496 8.168713 26 6 0 0.057831 9.654019 2.747343 27 6 0 1.183259 9.331006 1.991460 28 6 0 1.306133 9.807510 0.696391 29 6 0 0.343032 10.607136 0.103588 30 6 0 -0.785388 10.935817 0.846440 31 6 0 -0.906449 10.458287 2.140037 32 1 0 4.037454 11.801973 6.002443 33 1 0 0.820431 12.508986 3.458581 34 1 0 0.916333 7.957455 5.317650 35 1 0 -2.220434 8.952054 4.132483 36 1 0 -2.756603 7.023063 8.943972 37 1 0 -1.010546 6.831338 10.484949 38 1 0 0.658926 5.831118 11.986847 39 1 0 3.171073 4.943650 8.609188 40 1 0 1.477168 5.927251 7.099639 41 1 0 1.959025 8.713481 2.423637 42 1 0 0.474323 10.962666 -0.911106 43 1 0 -1.570787 11.558102 0.434475 44 1 0 -0.944902 11.045776 4.894989 45 1 0 -0.214866 10.059248 6.173893 46 1 0 -0.487708 6.482562 3.612509 47 1 0 -2.263833 6.495554 3.598428 48 1 0 -1.361999 7.422325 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651717 4.243819 4.788019 0.000000 5 N 5.467716 3.874765 5.517434 2.839275 0.000000 6 N 5.980947 5.183564 6.110313 3.095107 1.352188 7 N 7.656843 5.292439 5.429626 4.451804 2.190482 8 N 2.553377 5.242915 7.426026 2.770075 4.368852 9 N 9.349628 12.645398 13.141399 8.990533 10.099230 10 C 7.258064 5.827207 6.012586 4.043208 2.083043 11 C 6.608455 3.987033 5.080803 3.766894 1.344796 12 C 4.095292 3.022237 5.800695 2.419285 1.446805 13 C 4.035221 2.884877 4.878793 1.403530 2.488043 14 C 2.848384 2.997892 5.891184 2.440630 3.845751 15 C 3.718430 3.811353 5.632906 2.950480 5.044450 16 C 1.733992 4.213245 7.179882 2.946273 4.275535 17 C 1.718385 6.313911 9.541751 4.990248 5.932944 18 C 2.539957 6.324287 8.795397 4.084169 5.335111 19 C 8.192654 11.533652 12.246713 7.961035 9.107184 20 C 3.986523 7.605642 9.489520 4.752157 6.026644 21 C 4.705034 8.677407 10.826710 6.061879 6.995389 22 C 6.079276 9.900618 11.619297 6.943365 7.894116 23 C 6.761466 10.172626 11.207512 6.746072 7.943090 24 C 6.292609 9.280956 9.921605 5.599754 7.103945 25 C 4.975593 7.967584 8.991491 4.470787 6.097190 26 C 5.263407 2.374592 3.622209 2.357376 2.980394 27 C 6.428858 3.623147 2.346651 2.644330 3.598706 28 C 7.598818 4.075782 1.343872 4.028683 4.599905 29 C 7.840696 3.615033 2.350686 4.942084 5.074830 30 C 6.919823 2.342500 3.607504 4.794216 4.654752 31 C 5.595998 1.355226 4.064711 3.683676 3.645327 32 H 8.055206 6.902139 6.646261 4.771594 3.124541 33 H 6.773020 3.363715 4.866838 4.242395 2.133717 34 H 4.137100 4.783506 5.734885 0.973612 3.220972 35 H 2.847016 2.274163 6.228896 3.356794 4.117596 36 H 2.454658 7.224212 10.620508 6.052891 6.858156 37 H 4.432944 8.679528 11.347488 6.562171 7.241108 38 H 6.778573 10.754690 12.658074 7.960307 8.731909 39 H 7.115235 9.727578 9.768454 5.788725 7.436600 40 H 4.914434 7.362382 7.999852 3.634348 5.621192 41 H 6.572387 4.511610 2.587768 2.245257 3.715917 42 H 8.874969 4.501433 2.594888 5.985301 6.036762 43 H 7.357878 2.554767 4.505994 5.763639 5.389092 44 H 4.133552 2.332079 6.139427 3.359861 2.075979 45 H 3.537299 3.865447 6.737771 2.713012 2.044066 46 H 4.210344 4.653574 5.518550 2.610550 5.164436 47 H 3.469077 4.387680 6.610597 3.935655 5.954223 48 H 4.613159 3.478445 4.914698 3.343575 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460418 6.420469 0.000000 9 N 9.116863 11.207284 7.625278 0.000000 10 C 1.319937 1.359457 5.744937 9.896380 0.000000 11 C 2.203772 1.320711 5.643264 11.272409 2.087476 12 C 2.435966 3.601449 3.344780 9.964542 3.472920 13 C 3.302847 4.373171 2.957475 9.972362 4.272881 14 C 4.627969 5.867183 2.474982 10.038553 5.724094 15 C 5.746772 6.875614 3.182856 10.375922 6.758249 16 C 4.746865 6.430660 1.302564 8.885691 6.005725 17 C 6.066904 8.062183 2.305054 7.760440 7.385194 18 C 5.264128 7.371733 1.379584 6.862647 6.569632 19 C 8.192974 10.340563 6.483005 1.159674 9.058062 20 C 5.627538 7.855877 2.463289 5.387985 6.854585 21 C 6.510525 8.763999 3.726262 4.831167 7.699732 22 C 7.218879 9.473965 4.871047 3.508474 8.300575 23 C 7.146136 9.356983 5.080084 2.595373 8.131528 24 C 6.348315 8.508534 4.247551 3.510071 7.330878 25 C 5.538137 7.718913 2.868355 4.832885 6.652033 26 C 4.004152 4.280310 4.423046 11.315672 4.599581 27 C 4.347248 4.330491 5.191420 11.492866 4.675781 28 C 5.411821 4.865302 6.542584 12.808398 5.491949 29 C 6.105370 5.330969 7.211511 13.891265 6.172519 30 C 5.867029 5.286386 6.683484 13.754278 6.114766 31 C 4.884787 4.780502 5.352266 12.531469 5.377481 32 H 2.098956 2.151016 6.376299 9.609616 1.080719 33 H 3.231882 2.148044 6.120382 12.211275 3.147164 34 H 3.246995 4.988277 1.938006 8.134165 4.363468 35 H 5.105910 6.106395 3.316771 10.932314 6.143109 36 H 6.937402 8.959977 3.347606 7.717574 8.244907 37 H 6.874025 9.084659 4.065381 5.634828 8.089824 38 H 8.036627 10.276412 5.828178 3.489838 9.088463 39 H 6.612103 8.655732 4.887880 3.492755 7.471054 40 H 5.152314 7.215920 2.524623 5.646795 6.236227 41 H 4.136818 4.399832 4.942386 10.693288 4.476091 42 H 7.042135 6.038776 8.286358 14.894310 6.981635 43 H 6.665468 5.967914 7.441367 14.662565 6.889510 44 H 3.260245 3.972117 4.039218 10.879022 4.124443 45 H 2.515568 4.194344 2.734788 9.116717 3.750673 46 H 5.640300 6.899310 3.003173 9.652922 6.634614 47 H 6.653136 7.873715 3.486197 10.574165 7.728600 48 H 6.077396 6.861575 4.185590 11.333106 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342380 1.553597 0.000000 14 C 4.761204 2.549913 1.563998 0.000000 15 C 5.837058 3.921434 2.559830 1.535487 0.000000 16 C 5.440854 2.967382 2.521408 1.506384 2.487597 17 C 7.217645 4.773396 4.810864 3.917143 4.684918 18 C 6.661516 4.353961 4.257715 3.669281 4.360464 19 C 10.318089 8.893425 8.893365 8.911166 9.277902 20 C 7.362452 5.317666 5.263313 4.931989 5.495734 21 C 8.331521 6.337388 6.493748 6.138075 6.787771 22 C 9.201006 7.409591 7.556371 7.334696 7.902971 23 C 9.203186 7.604137 7.591233 7.529403 7.943145 24 C 8.334737 6.780035 6.573026 6.590069 6.879379 25 C 7.371480 5.594203 5.324917 5.230486 5.568367 26 C 3.217753 2.512151 1.526222 2.538037 3.004369 27 C 3.596449 3.566525 2.532742 3.629380 3.683203 28 C 4.231154 4.701402 3.806290 4.779444 4.687017 29 C 4.541333 5.062998 4.350544 5.133882 5.128780 30 C 4.241781 4.382730 3.848983 4.427801 4.661910 31 C 3.585074 3.107795 2.563064 3.125046 3.627286 32 H 3.130872 4.459239 5.201464 6.632938 7.612545 33 H 1.080514 2.856855 3.532138 4.814539 5.835172 34 H 4.351471 2.648786 1.924642 2.495958 3.085107 35 H 4.879907 2.752050 2.166737 1.092269 2.154949 36 H 8.142248 5.731522 5.869894 4.953887 5.684893 37 H 8.570781 6.485568 6.781922 6.303529 7.067793 38 H 10.029341 8.262047 8.512858 8.264408 8.883784 39 H 8.587071 7.243772 6.918238 7.065646 7.216577 40 H 6.837577 5.127986 4.621384 4.608448 4.789201 41 H 3.895078 3.805296 2.724305 3.871267 3.833707 42 H 5.364960 6.107473 5.433378 6.185747 6.097069 43 H 4.901120 5.065828 4.698199 5.102194 5.375195 44 H 2.739456 1.090524 2.189892 2.811051 4.229418 45 H 3.310253 1.090397 2.180601 2.759724 4.196317 46 H 6.013987 4.218064 2.779555 2.168797 1.091947 47 H 6.795738 4.716550 3.511108 2.172220 1.092441 48 H 5.800288 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717086 3.035107 2.503618 3.719897 1.400049 22 C 5.973012 4.411850 3.775560 2.453672 2.420810 23 C 6.316787 5.203123 4.267288 1.435699 2.792614 24 C 5.538077 4.939012 3.764650 2.454369 2.420719 25 C 4.155344 3.756392 2.486705 3.720908 1.399619 26 C 3.866603 6.243160 5.750362 10.265584 6.752705 27 C 4.883014 7.242768 6.558775 10.508377 7.369654 28 C 6.138798 8.536363 7.912792 11.845059 8.751331 29 C 6.585603 8.990814 8.553176 12.888432 9.542915 30 C 5.873504 8.211965 7.955599 12.700151 9.081657 31 C 4.526805 6.845977 6.597999 11.456124 7.748365 32 H 6.799649 7.999907 7.096288 8.866466 7.171572 33 H 5.699181 7.612364 7.191526 11.226155 8.044366 34 H 2.462900 4.205590 3.185712 7.077231 3.780440 35 H 2.119923 4.266239 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939439 37 H 4.822920 2.753814 2.728976 4.585129 2.160760 38 H 6.860116 5.077913 4.649085 2.674428 3.403840 39 H 6.179634 5.875505 4.633400 2.675655 3.403792 40 H 3.777269 4.022347 2.685852 4.594617 2.150443 41 H 4.905381 7.146767 6.288543 9.751880 6.912502 42 H 7.650969 10.058719 9.631161 13.907533 10.615002 43 H 6.516475 8.769535 8.653839 13.590471 9.854892 44 H 3.359461 5.097877 4.953241 9.791483 6.061263 45 H 2.575757 3.926625 3.505858 8.032522 4.421625 46 H 2.771999 4.808305 4.204386 8.591984 5.104578 47 H 2.697883 4.501962 4.416667 9.466638 5.610881 48 H 3.440267 5.717017 5.413289 10.251241 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008385 9.046009 9.003607 7.910623 6.707480 27 C 8.683877 9.587475 9.346247 8.140948 7.064463 28 C 10.067096 10.971001 10.707354 9.482112 8.429788 29 C 10.820967 11.824540 11.687964 10.518357 9.384616 30 C 10.294413 11.398315 11.424174 10.348646 9.125592 31 C 8.937433 10.065575 10.151214 9.126046 7.870800 32 H 7.926485 8.358632 8.084695 7.338321 6.851615 33 H 9.043256 9.999711 10.059157 9.171688 8.125466 34 H 5.098532 5.984132 5.823891 4.714514 3.533798 35 H 6.793274 8.061615 8.386630 7.535239 6.162730 36 H 2.942351 4.261477 5.271873 5.280247 4.280318 37 H 1.084486 2.133639 3.385884 3.872653 3.401377 38 H 2.147262 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142869 1.083571 41 H 8.245493 9.034188 8.660979 7.402967 6.428261 42 H 11.899092 12.891586 12.727153 11.537986 10.426068 43 H 11.020436 12.176498 12.285887 11.256866 10.001126 44 H 6.998502 8.151145 8.472240 7.719704 6.495206 45 H 5.339987 6.428721 6.725876 6.025055 4.851127 46 H 6.463406 7.450195 7.320499 6.160244 4.928952 47 H 6.816524 7.973383 8.115804 7.142595 5.826651 48 H 7.844926 8.947019 8.939313 7.825657 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571965 5.508184 6.292232 7.062074 7.112974 33 H 3.039450 3.519041 3.894043 3.885990 3.446273 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757146 4.038899 4.997520 5.053973 4.097895 36 H 7.296654 8.317844 9.606329 10.030239 9.206810 37 H 8.305390 9.121429 10.490017 11.129307 10.478468 38 H 10.017201 10.603391 11.987701 12.811010 12.339071 39 H 8.138862 8.185023 9.473515 10.602741 10.574493 40 H 5.903033 6.145358 7.489142 8.493074 8.325106 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987478 4.922264 4.980833 4.053182 45 H 3.461188 4.469657 5.690328 6.120460 5.429146 46 H 3.332306 3.678799 4.772514 5.478573 5.250831 47 H 4.011280 4.743899 5.668821 5.992892 5.429104 48 H 2.669409 3.205990 3.958335 4.274005 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987648 4.161772 0.000000 34 H 4.435530 4.999066 4.917497 0.000000 35 H 2.822257 7.126006 4.727871 3.497593 0.000000 36 H 7.843301 8.811912 8.542835 5.245356 5.211421 37 H 9.099624 8.383459 9.217267 5.628675 6.805519 38 H 10.991850 9.103772 10.832882 7.004696 8.928718 39 H 9.428007 7.387986 9.449264 5.000109 8.073199 40 H 7.128084 6.501636 7.550355 2.758940 5.623675 41 H 3.366856 5.163962 4.095530 3.167664 4.521610 42 H 3.386798 7.822883 4.648124 6.929939 6.061523 43 H 2.135387 7.906587 3.970809 6.557120 4.570426 44 H 2.817159 5.159667 2.705670 3.630505 2.567502 45 H 4.112119 4.598773 3.800786 2.535804 3.068475 46 H 4.260271 7.381397 6.168688 2.655964 3.061226 47 H 4.435386 8.581585 6.759705 3.899530 2.514258 48 H 3.079920 7.835948 5.637729 3.749935 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336682 0.000000 38 H 4.727120 2.458308 0.000000 39 H 6.290737 4.956590 4.301984 0.000000 40 H 4.746281 4.297258 4.956165 2.472958 0.000000 41 H 8.222495 8.794633 10.072401 7.344503 5.464454 42 H 11.094228 12.212402 13.882509 11.581753 9.514890 43 H 9.715157 11.120621 13.085384 11.535256 9.242344 44 H 5.988217 7.000961 8.947590 8.244541 6.076694 45 H 4.832409 5.444053 7.240928 6.600348 4.559977 46 H 5.819323 6.901118 8.477540 6.381358 4.040938 47 H 5.394064 7.007685 8.907838 7.553431 5.155243 48 H 6.714878 8.126433 9.937833 8.087027 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469896 5.977612 4.533255 0.000000 45 H 4.538867 7.175539 6.084900 1.772508 0.000000 46 H 3.518085 6.438938 6.085562 4.762006 4.407700 47 H 4.912420 6.912921 6.010017 4.911738 4.850897 48 H 3.563366 5.175706 4.578555 4.426067 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414139516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989603496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000128 -0.000009 -0.000007 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000353 0.000001185 0.000000598 2 9 0.000000334 0.000001675 0.000001079 3 9 -0.000001146 0.000000151 -0.000000329 4 8 -0.000000616 -0.000000220 -0.000000096 5 7 0.000001575 -0.000000372 0.000000578 6 7 0.000001094 -0.000001061 -0.000000194 7 7 0.000001666 -0.000000926 0.000000169 8 7 -0.000000223 -0.000000027 0.000000037 9 7 -0.000000109 -0.000002940 -0.000001669 10 6 0.000001292 -0.000001107 -0.000000177 11 6 0.000001358 -0.000000215 0.000000507 12 6 0.000000836 0.000000303 0.000000594 13 6 0.000000055 0.000000301 0.000000132 14 6 -0.000000271 0.000000921 0.000000618 15 6 -0.000001168 0.000001181 0.000000148 16 6 -0.000000584 0.000001171 0.000000165 17 6 0.000000116 0.000000653 0.000000603 18 6 -0.000000090 0.000000252 0.000000257 19 6 0.000000064 -0.000002517 -0.000001215 20 6 0.000000038 -0.000000648 -0.000000323 21 6 0.000000369 -0.000000663 -0.000000266 22 6 0.000000040 -0.000001209 -0.000000795 23 6 -0.000000293 -0.000001627 -0.000001391 24 6 -0.000000576 -0.000001520 -0.000001138 25 6 -0.000000735 -0.000000973 -0.000000671 26 6 -0.000000223 0.000000588 0.000000179 27 6 -0.000000555 0.000000289 -0.000000084 28 6 -0.000000672 0.000000430 -0.000000121 29 6 -0.000000360 0.000001015 0.000000402 30 6 -0.000000147 0.000001413 0.000000800 31 6 0.000000039 0.000001203 0.000000683 32 1 0.000001676 -0.000001913 -0.000000467 33 1 0.000001333 0.000000116 0.000000562 34 1 -0.000000327 -0.000000166 -0.000000404 35 1 -0.000000133 0.000001456 0.000000833 36 1 0.000000279 0.000000780 0.000000514 37 1 0.000000555 -0.000000304 0.000000025 38 1 0.000000555 -0.000001425 -0.000000547 39 1 -0.000000783 -0.000001970 -0.000001460 40 1 -0.000000764 -0.000000824 -0.000000883 41 1 -0.000000780 -0.000000141 -0.000000444 42 1 -0.000000627 0.000001152 0.000000440 43 1 0.000000041 0.000001862 0.000001063 44 1 0.000000971 0.000000785 0.000000761 45 1 0.000000913 0.000000193 0.000000531 46 1 -0.000001498 0.000000794 -0.000000147 47 1 -0.000001503 0.000001536 0.000000327 48 1 -0.000001370 0.000001362 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002940 RMS 0.000000901 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 0.000000521 RMS 0.000000077 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 DE= -1.72D-09 DEPred=-1.72D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 4.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00033 0.00103 0.00259 0.00390 0.00415 Eigenvalues --- 0.00545 0.00852 0.00916 0.01167 0.01528 Eigenvalues --- 0.01648 0.01734 0.01847 0.01956 0.02037 Eigenvalues --- 0.02103 0.02110 0.02151 0.02174 0.02176 Eigenvalues --- 0.02210 0.02219 0.02234 0.02240 0.02251 Eigenvalues --- 0.02253 0.02265 0.02281 0.02296 0.02385 Eigenvalues --- 0.02524 0.02936 0.03002 0.03825 0.03862 Eigenvalues --- 0.04462 0.04773 0.05176 0.05307 0.05515 Eigenvalues --- 0.05634 0.05696 0.06405 0.06778 0.07391 Eigenvalues --- 0.07875 0.08290 0.09181 0.09315 0.09912 Eigenvalues --- 0.12280 0.13802 0.14901 0.15180 0.15710 Eigenvalues --- 0.15757 0.15884 0.15987 0.15996 0.16010 Eigenvalues --- 0.16016 0.16035 0.16079 0.16983 0.17361 Eigenvalues --- 0.17835 0.18550 0.19314 0.20988 0.21913 Eigenvalues --- 0.21978 0.22269 0.22627 0.22810 0.22882 Eigenvalues --- 0.23432 0.24187 0.24288 0.24776 0.24985 Eigenvalues --- 0.25052 0.25300 0.25616 0.26033 0.26861 Eigenvalues --- 0.27547 0.28948 0.29350 0.30383 0.30750 Eigenvalues --- 0.32634 0.33277 0.33498 0.34347 0.34555 Eigenvalues --- 0.34604 0.34871 0.34969 0.35276 0.35367 Eigenvalues --- 0.35485 0.35519 0.35552 0.35587 0.35681 Eigenvalues --- 0.35839 0.36022 0.36072 0.36290 0.37072 Eigenvalues --- 0.37584 0.39474 0.40676 0.41319 0.42065 Eigenvalues --- 0.42370 0.44060 0.45461 0.45732 0.46517 Eigenvalues --- 0.46547 0.46699 0.47118 0.47329 0.48133 Eigenvalues --- 0.48582 0.48928 0.49229 0.49799 0.50477 Eigenvalues --- 0.52950 0.53408 0.55119 0.56980 0.59764 Eigenvalues --- 0.62066 0.70459 1.27748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-3.23952847D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68562 0.00637 0.51245 -0.17886 -0.02559 Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 -0.00001 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78777 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00001 0.00001 1.86883 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92852 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 -0.00001 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09496 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09765 A60 2.08858 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0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 -0.00001 3.12810 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24831 0.00000 0.00000 0.00000 0.00000 1.24831 D6 -0.86633 0.00000 0.00000 0.00001 0.00001 -0.86633 D7 -2.96654 0.00000 0.00000 0.00001 0.00001 -2.96653 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08552 0.00000 0.00000 0.00000 0.00000 3.08552 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14111 0.00000 0.00000 0.00000 0.00000 3.14110 D12 -3.08008 0.00000 0.00000 0.00000 0.00000 -3.08008 D13 0.06786 0.00000 0.00000 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0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13872 D90 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00312 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00141 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00001 0.00001 3.10759 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 -0.00001 0.00460 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13510 D113 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D115 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00090 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.440305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992079 7.926241 6.673693 2 9 0 -2.014813 10.809390 2.836384 3 9 0 2.403540 9.481203 -0.007320 4 8 0 1.073331 8.394741 4.462057 5 7 0 1.118731 11.163852 5.087774 6 7 0 2.143264 10.900702 5.930082 7 7 0 2.713867 12.533258 4.472565 8 7 0 -0.509830 7.358275 6.485087 9 7 0 3.787376 4.284600 11.983406 10 6 0 3.070933 11.746395 5.522074 11 6 0 1.479602 12.132328 4.227363 12 6 0 -0.105579 10.394866 5.142208 13 6 0 -0.065282 9.168648 4.189087 14 6 0 -1.364261 8.316394 4.369076 15 6 0 -1.369598 7.100459 3.431422 16 6 0 -1.497259 7.857345 5.797633 17 6 0 -2.208353 7.236626 8.038629 18 6 0 -0.889749 7.008702 7.764429 19 6 0 2.997189 4.747584 11.272003 20 6 0 0.110842 6.432115 8.681628 21 6 0 -0.107502 6.402839 10.064236 22 6 0 0.833196 5.848397 10.917205 23 6 0 2.017861 5.319954 10.391915 24 6 0 2.251845 5.352236 9.013062 25 6 0 1.301854 5.905477 8.168725 26 6 0 0.057837 9.654019 2.747348 27 6 0 1.183259 9.331001 1.991460 28 6 0 1.306131 9.807504 0.696389 29 6 0 0.343030 10.607132 0.103593 30 6 0 -0.785383 10.935824 0.846451 31 6 0 -0.906438 10.458300 2.140050 32 1 0 4.037472 11.802017 6.002345 33 1 0 0.820365 12.509009 3.458578 34 1 0 0.916334 7.957453 5.317658 35 1 0 -2.220414 8.952065 4.132485 36 1 0 -2.756609 7.023051 8.943966 37 1 0 -1.010560 6.831326 10.484946 38 1 0 0.658906 5.831090 11.986856 39 1 0 3.171066 4.943632 8.609208 40 1 0 1.477164 5.927238 7.099651 41 1 0 1.959023 8.713470 2.423632 42 1 0 0.474318 10.962659 -0.911103 43 1 0 -1.570779 11.558114 0.434487 44 1 0 -0.944899 11.045774 4.895013 45 1 0 -0.214829 10.059250 6.173902 46 1 0 -0.487686 6.482572 3.612515 47 1 0 -2.263812 6.495551 3.598440 48 1 0 -1.361987 7.422332 2.387667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898217 0.000000 3 F 8.727345 5.419647 0.000000 4 O 4.651708 4.243816 4.788025 0.000000 5 N 5.467725 3.874725 5.517429 2.839288 0.000000 6 N 5.980980 5.183523 6.110276 3.095109 1.352184 7 N 7.656852 5.292374 5.429614 4.451830 2.190483 8 N 2.553374 5.242919 7.426029 2.770074 4.368880 9 N 9.349632 12.645406 13.141431 8.990550 10.099283 10 C 7.258093 5.827154 6.012546 4.043221 2.083043 11 C 6.608451 3.986969 5.080814 3.766921 1.344797 12 C 4.095294 3.022223 5.800698 2.419284 1.446802 13 C 4.035217 2.884876 4.878792 1.403526 2.488044 14 C 2.848380 2.997898 5.891176 2.440623 3.845750 15 C 3.718424 3.811370 5.632891 2.950471 5.044447 16 C 1.733988 4.213245 7.179877 2.946267 4.275545 17 C 1.718385 6.313910 9.541750 4.990246 5.932970 18 C 2.539955 6.324288 8.795402 4.084170 5.335142 19 C 8.192658 11.533661 12.246743 7.961052 9.107239 20 C 3.986520 7.605645 9.489533 4.752165 6.026688 21 C 4.705031 8.677405 10.826721 6.061885 6.995432 22 C 6.079273 9.900620 11.619316 6.943375 7.894166 23 C 6.761465 10.172631 11.207535 6.746085 7.943141 24 C 6.292606 9.280962 9.921626 5.599766 7.103993 25 C 4.975587 7.967591 8.991509 4.470799 6.097237 26 C 5.263400 2.374592 3.622207 2.357379 2.980383 27 C 6.428849 3.623147 2.346650 2.644337 3.598703 28 C 7.598810 4.075785 1.343870 4.028691 4.599897 29 C 7.840685 3.615035 2.350685 4.942087 5.074811 30 C 6.919815 2.342502 3.607504 4.794218 4.654725 31 C 5.595993 1.355227 4.064710 3.683677 3.645297 32 H 8.055243 6.902085 6.646201 4.771598 3.124540 33 H 6.772994 3.363639 4.866878 4.242424 2.133716 34 H 4.137088 4.783502 5.734892 0.973613 3.220995 35 H 2.847019 2.274161 6.228879 3.356782 4.117580 36 H 2.454657 7.224208 10.620507 6.052890 6.858185 37 H 4.432935 8.679518 11.347492 6.562169 7.241142 38 H 6.778574 10.754692 12.658094 7.960318 8.731961 39 H 7.115233 9.727587 9.768480 5.788740 7.436647 40 H 4.914426 7.362388 7.999867 3.634357 5.621232 41 H 6.572378 4.511609 2.587767 2.245265 3.715927 42 H 8.874957 4.501436 2.594886 5.985305 6.036744 43 H 7.357872 2.554772 4.505992 5.763642 5.389061 44 H 4.133537 2.332069 6.139446 3.359863 2.075974 45 H 3.537320 3.865447 6.737767 2.712998 2.044065 46 H 4.210341 4.653584 5.518530 2.610534 5.164431 47 H 3.469067 4.387703 6.610582 3.935642 5.954221 48 H 4.613149 3.478461 4.914683 3.343568 5.238655 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460463 6.420507 0.000000 9 N 9.116943 11.207387 7.625284 0.000000 10 C 1.319938 1.359455 5.744985 9.896489 0.000000 11 C 2.203770 1.320712 5.643291 11.272482 2.087476 12 C 2.435962 3.601447 3.344791 9.964559 3.472918 13 C 3.302841 4.373172 2.957480 9.972377 4.272878 14 C 4.627972 5.867178 2.474984 10.038563 5.724095 15 C 5.746769 6.875607 3.182851 10.375927 6.758244 16 C 4.746891 6.430673 1.302566 8.885699 6.005749 17 C 6.066960 8.062219 2.305054 7.760444 7.385251 18 C 5.264187 7.371780 1.379585 6.862653 6.569695 19 C 8.193056 10.340665 6.483013 1.159674 9.058172 20 C 5.627612 7.855947 2.463290 5.387992 6.854670 21 C 6.510603 8.764071 3.726262 4.831173 7.699823 22 C 7.218965 9.474053 4.871049 3.508479 8.300680 23 C 7.146218 9.357077 5.080086 2.595377 8.131633 24 C 6.348388 8.508623 4.247552 3.510078 7.330974 25 C 5.538210 7.718994 2.868354 4.832893 6.652122 26 C 4.004126 4.280291 4.423051 11.315692 4.599553 27 C 4.347220 4.330484 5.191424 11.492892 4.675754 28 C 5.411785 4.865280 6.542588 12.808427 5.491908 29 C 6.105326 5.330923 7.211513 13.891289 6.172464 30 C 5.866985 5.286326 6.683488 13.754297 6.114708 31 C 4.884747 4.780448 5.352271 12.531485 5.377430 32 H 2.098956 2.151017 6.376350 9.609745 1.080718 33 H 3.231879 2.148047 6.120395 12.211337 3.147165 34 H 3.247020 4.988316 1.938001 8.134183 4.363504 35 H 5.105902 6.106368 3.316776 10.932325 6.143093 36 H 6.937466 8.960018 3.347607 7.717580 8.244973 37 H 6.874098 9.084719 4.065376 5.634836 8.089907 38 H 8.036716 10.276503 5.828182 3.489837 9.088571 39 H 6.612169 8.655823 4.887881 3.492761 7.471145 40 H 5.152371 7.215990 2.524619 5.646805 6.236300 41 H 4.136802 4.399852 4.942389 10.693318 4.476084 42 H 7.042091 6.038729 8.286360 14.894334 6.981577 43 H 6.665424 5.967844 7.441372 14.662584 6.889447 44 H 3.260240 3.972108 4.039217 10.879027 4.124438 45 H 2.515571 4.194345 2.734799 9.116719 3.750677 46 H 5.640292 6.899306 3.003168 9.652930 6.634608 47 H 6.653137 7.873709 3.486184 10.574159 7.728599 48 H 6.077381 6.861556 4.185586 11.333116 6.940664 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342384 1.553600 0.000000 14 C 4.761196 2.549914 1.563994 0.000000 15 C 5.837051 3.921435 2.559824 1.535488 0.000000 16 C 5.440857 2.967384 2.521407 1.506383 2.487595 17 C 7.217663 4.773405 4.810866 3.917143 4.684913 18 C 6.661546 4.353971 4.257719 3.669283 4.360461 19 C 10.318162 8.893444 8.893382 8.911176 9.277907 20 C 7.362500 5.317681 5.263322 4.931992 5.495731 21 C 8.331567 6.337400 6.493755 6.138076 6.787767 22 C 9.201065 7.409606 7.556381 7.334699 7.902968 23 C 9.203252 7.604153 7.591245 7.529408 7.943144 24 C 8.334801 6.780050 6.573037 6.590073 6.879377 25 C 7.371539 5.594219 5.324928 5.230489 5.568364 26 C 3.217744 2.512153 1.526223 2.538032 3.004363 27 C 3.596459 3.566529 2.532742 3.629373 3.683190 28 C 4.231155 4.701407 3.806291 4.779439 4.687006 29 C 4.541311 5.062999 4.350543 5.133875 5.128772 30 C 4.241739 4.382727 3.848984 4.427799 4.661911 31 C 3.585029 3.107789 2.563065 3.125048 3.627293 32 H 3.130873 4.459236 5.201455 6.632938 7.612536 33 H 1.080515 2.856848 3.532142 4.814522 5.835160 34 H 4.351505 2.648787 1.924639 2.495949 3.085095 35 H 4.879876 2.752043 2.166727 1.092269 2.154953 36 H 8.142268 5.731532 5.869897 4.953886 5.684886 37 H 8.570815 6.485573 6.781922 6.303523 7.067782 38 H 10.029400 8.262064 8.512869 8.264413 8.883782 39 H 8.587139 7.243786 6.918249 7.065652 7.216578 40 H 6.837630 5.127997 4.621391 4.608449 4.789196 41 H 3.895110 3.805303 2.724304 3.871258 3.833688 42 H 5.364938 6.107475 5.433377 6.185741 6.097060 43 H 4.901067 5.065826 4.698201 5.102195 5.375201 44 H 2.739445 1.090525 2.189900 2.811048 4.229419 45 H 3.310251 1.090397 2.180602 2.759735 4.196324 46 H 6.013984 4.218057 2.779543 2.168795 1.091946 47 H 6.795730 4.716550 3.511103 2.172220 1.092441 48 H 5.800273 4.242878 2.824213 2.173784 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226554 1.365962 0.000000 19 C 7.735593 6.614205 5.702984 0.000000 20 C 3.596484 2.537589 1.474752 4.228319 0.000000 21 C 4.717087 3.035104 2.503616 3.719903 1.400048 22 C 5.973014 4.411848 3.775559 2.453678 2.420810 23 C 6.316791 5.203122 4.267289 1.435704 2.792616 24 C 5.538080 4.939010 3.764649 2.454375 2.420719 25 C 4.155345 3.756386 2.486702 3.720916 1.399616 26 C 3.866601 6.243161 5.750367 10.265605 6.752715 27 C 4.883011 7.242769 6.558780 10.508403 7.369666 28 C 6.138795 8.536364 7.912797 11.845087 8.751343 29 C 6.585598 8.990811 8.553178 12.888455 9.542923 30 C 5.873501 8.211963 7.955601 12.700170 9.081664 31 C 4.526804 6.845977 6.598003 11.456140 7.748373 32 H 6.799676 7.999974 7.096360 8.866595 7.171669 33 H 5.699170 7.612360 7.191537 11.226214 8.044396 34 H 2.462890 4.205585 3.185710 7.077249 3.780446 35 H 2.119925 4.266244 4.328780 9.791515 5.699088 36 H 3.490189 1.079737 2.208320 6.610877 2.939439 37 H 4.822913 2.753806 2.728970 4.585138 2.160756 38 H 6.860119 5.077914 4.649086 2.674428 3.403842 39 H 6.179638 5.875503 4.633399 2.675659 3.403791 40 H 3.777268 4.022340 2.685847 4.594626 2.150439 41 H 4.905377 7.146768 6.288549 9.751908 6.912516 42 H 7.650963 10.058716 9.631163 13.907556 10.615010 43 H 6.516474 8.769535 8.653842 13.590489 9.854900 44 H 3.359450 5.097867 4.953235 9.791489 6.061262 45 H 2.575769 3.926646 3.505871 8.032527 4.421636 46 H 2.771999 4.808304 4.204385 8.591991 5.104576 47 H 2.697877 4.501950 4.416654 9.466631 5.610866 48 H 3.440263 5.717010 5.413286 10.251250 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399504 0.000000 24 C 2.788414 2.425799 1.398938 0.000000 25 C 2.413839 2.788734 2.407920 1.386169 0.000000 26 C 8.008393 9.046021 9.003623 7.910637 6.707494 27 C 8.683888 9.587491 9.346267 8.140967 7.064480 28 C 10.067107 10.971019 10.707375 9.482132 8.429806 29 C 10.820974 11.824552 11.687981 10.518372 9.384629 30 C 10.294418 11.398324 11.424188 10.348659 9.125604 31 C 8.937437 10.065584 10.151227 9.126058 7.870811 32 H 7.926594 8.358757 8.084819 7.338430 6.851715 33 H 9.043282 9.999751 10.059208 9.171740 8.125512 34 H 5.098536 5.984142 5.823903 4.714526 3.533810 35 H 6.793277 8.061619 8.386636 7.535244 6.162735 36 H 2.942351 4.261477 5.271874 5.280247 4.280314 37 H 1.084486 2.133643 3.385887 3.872652 3.401373 38 H 2.147266 1.083897 2.156816 3.407376 3.872602 39 H 3.872390 3.407504 2.156281 1.083985 2.147819 40 H 3.395015 3.872290 3.391187 2.142872 1.083571 41 H 8.245506 9.034207 8.661001 7.402987 6.428280 42 H 11.899098 12.891599 12.727171 11.538003 10.426082 43 H 11.020440 12.176507 12.285900 11.256879 10.001138 44 H 6.998496 8.151144 8.472243 7.719707 6.495209 45 H 5.339996 6.428729 6.725880 6.025055 4.851131 46 H 6.463405 7.450195 7.320500 6.160243 4.928949 47 H 6.816509 7.973368 8.115791 7.142581 5.826634 48 H 7.844923 8.947017 8.939316 7.825659 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405874 1.385410 0.000000 29 C 2.824748 2.428691 1.385055 0.000000 30 C 2.442837 2.786047 2.381189 1.390394 0.000000 31 C 1.394813 2.379016 2.720873 2.393842 1.384226 32 H 5.571930 5.508144 6.292175 7.062006 7.112909 33 H 3.039451 3.519071 3.894070 3.885989 3.446236 34 H 3.197162 3.608528 4.993071 5.876730 5.635444 35 H 2.757131 4.038883 4.997505 5.053956 4.097882 36 H 7.296655 8.317844 9.606329 10.030234 9.206806 37 H 8.305390 9.121432 10.490021 11.129305 10.478464 38 H 10.017215 10.603409 11.987719 12.811023 12.339081 39 H 8.138878 8.185045 9.473538 10.602760 10.574510 40 H 5.903044 6.145372 7.489157 8.493085 8.325117 41 H 2.145678 1.081632 2.146287 3.402936 3.867574 42 H 3.907718 3.404377 2.147168 1.083164 2.162537 43 H 3.409881 3.868969 3.377845 2.162527 1.083423 44 H 2.748623 3.987496 4.922285 4.980851 4.053195 45 H 3.461189 4.469656 5.690329 6.120461 5.429148 46 H 3.332294 3.678780 4.772498 5.478560 5.250827 47 H 4.011275 4.743886 5.668812 5.992886 5.429109 48 H 2.669400 3.205975 3.958323 4.273995 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416007 0.000000 33 H 2.987603 4.161774 0.000000 34 H 4.435530 4.999098 4.917525 0.000000 35 H 2.822247 7.125991 4.727826 3.497581 0.000000 36 H 7.843299 8.811991 8.542831 5.245352 5.211424 37 H 9.099620 8.383562 9.217278 5.628672 6.805516 38 H 10.991860 9.103904 10.832922 7.004706 8.928724 39 H 9.428022 7.388088 9.449323 5.000123 8.073205 40 H 7.128094 6.501715 7.550397 2.758949 5.623676 41 H 3.366856 5.163939 4.095580 3.167672 4.521593 42 H 3.386798 7.822810 4.648125 6.929943 6.061506 43 H 2.135388 7.906517 3.970755 6.557122 4.570417 44 H 2.817167 5.159662 2.705653 3.630502 2.567490 45 H 4.112120 4.598776 3.800780 2.535791 3.068487 46 H 4.260272 7.381385 6.168681 2.655948 3.061227 47 H 4.435397 8.581581 6.759688 3.899512 2.514269 48 H 3.079925 7.835924 5.637712 3.749927 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336679 0.000000 38 H 4.727123 2.458317 0.000000 39 H 6.290737 4.956590 4.301981 0.000000 40 H 4.746276 4.297251 4.956165 2.472963 0.000000 41 H 8.222497 8.794639 10.072422 7.344527 5.464470 42 H 11.094223 12.212400 13.882523 11.581773 9.514901 43 H 9.715154 11.120616 13.085394 11.535273 9.242355 44 H 5.988206 7.000946 8.947590 8.244547 6.076696 45 H 4.832432 5.444059 7.240938 6.600345 4.559975 46 H 5.819321 6.901112 8.477541 6.381359 4.040934 47 H 5.394048 7.007664 8.907824 7.553420 5.155226 48 H 6.714868 8.126422 9.937832 8.087033 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287617 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469914 5.977631 4.533267 0.000000 45 H 4.538864 7.175540 6.084906 1.772509 0.000000 46 H 3.518058 6.438924 6.085563 4.762001 4.407695 47 H 4.912400 6.912914 6.010028 4.911737 4.850905 48 H 3.563347 5.175694 4.578558 4.426068 4.754459 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321923 0.0729795 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408671326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4984134993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000009 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2962 2750. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001428 0.000001694 0.000001290 2 9 0.000000913 0.000001510 0.000000239 3 9 0.000000133 -0.000000326 -0.000001298 4 8 0.000001624 -0.000001249 0.000000331 5 7 0.000001759 0.000001228 -0.000001341 6 7 0.000003679 -0.000001508 0.000001674 7 7 0.000000857 -0.000000837 -0.000001045 8 7 -0.000001086 0.000001636 -0.000000027 9 7 0.000000744 -0.000003456 -0.000000981 10 6 0.000000352 -0.000002250 0.000000748 11 6 0.000001552 -0.000000398 0.000000693 12 6 -0.000000772 -0.000000533 0.000000175 13 6 -0.000001027 0.000003200 0.000000671 14 6 -0.000000496 0.000000953 0.000000590 15 6 -0.000001907 0.000002045 0.000000614 16 6 0.000001310 -0.000000549 0.000001214 17 6 -0.000000781 0.000001230 0.000000268 18 6 0.000000139 -0.000000539 -0.000001428 19 6 -0.000003411 -0.000000626 -0.000004363 20 6 -0.000000656 0.000000187 0.000000206 21 6 -0.000000062 -0.000001466 0.000000612 22 6 0.000001352 -0.000001195 -0.000001072 23 6 0.000000481 -0.000001973 -0.000000494 24 6 -0.000001140 -0.000001768 -0.000000224 25 6 0.000002269 -0.000001518 -0.000001180 26 6 0.000000481 0.000001143 0.000001155 27 6 0.000000207 -0.000000304 -0.000000686 28 6 -0.000002141 0.000000383 0.000002146 29 6 -0.000000751 0.000001853 -0.000000477 30 6 0.000000320 0.000001227 0.000000915 31 6 -0.000001158 0.000000621 0.000000678 32 1 0.000001766 -0.000001461 -0.000000402 33 1 0.000001911 0.000000321 0.000000728 34 1 0.000000061 0.000000033 -0.000001110 35 1 -0.000001161 0.000000692 0.000000987 36 1 0.000000405 0.000000795 0.000000754 37 1 0.000000918 -0.000000413 0.000000575 38 1 0.000000065 -0.000001126 -0.000000610 39 1 -0.000000788 -0.000001987 -0.000001916 40 1 -0.000000629 -0.000001230 -0.000000600 41 1 -0.000000825 -0.000000045 -0.000000343 42 1 -0.000000818 0.000001230 0.000000668 43 1 -0.000000098 0.000001965 0.000001152 44 1 0.000001200 -0.000000258 0.000000679 45 1 0.000000829 0.000000224 0.000000340 46 1 -0.000001423 0.000000512 -0.000000310 47 1 -0.000001402 0.000001483 0.000000057 48 1 -0.000001366 0.000000848 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004363 RMS 0.000001256 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 0.000000573 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 1.35D-10 DEPred=-1.44D-11 R=-9.35D+00 Trust test=-9.35D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00021 0.00253 0.00326 0.00431 0.00461 Eigenvalues --- 0.00789 0.00830 0.00963 0.01407 0.01531 Eigenvalues --- 0.01777 0.01864 0.01940 0.01999 0.02085 Eigenvalues --- 0.02096 0.02150 0.02153 0.02170 0.02188 Eigenvalues --- 0.02214 0.02219 0.02232 0.02237 0.02247 Eigenvalues --- 0.02254 0.02265 0.02283 0.02338 0.02396 Eigenvalues --- 0.02576 0.02967 0.03148 0.03663 0.04153 Eigenvalues --- 0.04816 0.04899 0.05126 0.05206 0.05482 Eigenvalues --- 0.05581 0.05787 0.06385 0.06612 0.06666 Eigenvalues --- 0.08057 0.08322 0.08696 0.09103 0.12465 Eigenvalues --- 0.13294 0.13760 0.14851 0.15242 0.15633 Eigenvalues --- 0.15695 0.15862 0.15938 0.15989 0.16009 Eigenvalues --- 0.16012 0.16045 0.16081 0.16605 0.17442 Eigenvalues --- 0.17760 0.18878 0.19456 0.20759 0.21730 Eigenvalues --- 0.21886 0.22495 0.22710 0.22763 0.23138 Eigenvalues --- 0.23757 0.24181 0.24352 0.24904 0.25002 Eigenvalues --- 0.25036 0.25632 0.25761 0.25851 0.26929 Eigenvalues --- 0.28001 0.29085 0.30003 0.30489 0.30838 Eigenvalues --- 0.31978 0.32800 0.33936 0.34216 0.34540 Eigenvalues --- 0.34627 0.34854 0.34873 0.35326 0.35421 Eigenvalues --- 0.35504 0.35547 0.35577 0.35594 0.35627 Eigenvalues --- 0.35767 0.36004 0.36206 0.36427 0.37236 Eigenvalues --- 0.38384 0.38587 0.39553 0.40935 0.42134 Eigenvalues --- 0.42806 0.43593 0.45156 0.45766 0.46224 Eigenvalues --- 0.46428 0.46816 0.47223 0.47602 0.48067 Eigenvalues --- 0.48212 0.48527 0.49363 0.49727 0.50702 Eigenvalues --- 0.52768 0.53201 0.54168 0.55247 0.59782 Eigenvalues --- 0.61210 0.66992 1.25736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.51013907D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03979 0.57764 0.00724 0.42681 -0.05148 Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00001 0.00000 0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 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0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90235 0.00000 0.00001 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 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0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.983632D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926236 6.673694 2 9 0 -2.014836 10.809363 2.836353 3 9 0 2.403554 9.481217 -0.007310 4 8 0 1.073322 8.394741 4.462049 5 7 0 1.118731 11.163832 5.087794 6 7 0 2.143238 10.900670 5.930137 7 7 0 2.713905 12.533213 4.472627 8 7 0 -0.509837 7.358286 6.485083 9 7 0 3.787399 4.284624 11.983375 10 6 0 3.070928 11.746350 5.522153 11 6 0 1.479643 12.132298 4.227391 12 6 0 -0.105595 10.394865 5.142200 13 6 0 -0.065296 9.168649 4.189081 14 6 0 -1.364277 8.316392 4.369072 15 6 0 -1.369620 7.100458 3.431417 16 6 0 -1.497270 7.857344 5.797630 17 6 0 -2.208356 7.236629 8.038629 18 6 0 -0.889752 7.008710 7.764424 19 6 0 2.997208 4.747611 11.271977 20 6 0 0.110849 6.432132 8.681621 21 6 0 -0.107487 6.402860 10.064230 22 6 0 0.833220 5.848426 10.917194 23 6 0 2.017879 5.319980 10.391898 24 6 0 2.251854 5.352254 9.013044 25 6 0 1.301860 5.905493 8.168711 26 6 0 0.057830 9.654018 2.747342 27 6 0 1.183261 9.331008 1.991462 28 6 0 1.306137 9.807512 0.696393 29 6 0 0.343035 10.607134 0.103587 30 6 0 -0.785388 10.935812 0.846436 31 6 0 -0.906451 10.458284 2.140032 32 1 0 4.037453 11.801967 6.002453 33 1 0 0.820437 12.508986 3.458583 34 1 0 0.916329 7.957456 5.317651 35 1 0 -2.220437 8.952057 4.132485 36 1 0 -2.756604 7.023053 8.943970 37 1 0 -1.010540 6.831347 10.484950 38 1 0 0.658935 5.831126 11.986847 39 1 0 3.171070 4.943645 8.609183 40 1 0 1.477163 5.927246 7.099636 41 1 0 1.959028 8.713485 2.423641 42 1 0 0.474327 10.962663 -0.911107 43 1 0 -1.570787 11.558095 0.434467 44 1 0 -0.944900 11.045782 4.894981 45 1 0 -0.214875 10.059254 6.173892 46 1 0 -0.487714 6.482562 3.612511 47 1 0 -2.263839 6.495557 3.598431 48 1 0 -1.362004 7.422326 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898227 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651715 4.243819 4.788019 0.000000 5 N 5.467721 3.874775 5.517431 2.839275 0.000000 6 N 5.980948 5.183572 6.110311 3.095107 1.352187 7 N 7.656848 5.292452 5.429626 4.451805 2.190482 8 N 2.553376 5.242917 7.426026 2.770072 4.368848 9 N 9.349628 12.645400 13.141390 8.990530 10.099224 10 C 7.258066 5.827217 6.012586 4.043208 2.083043 11 C 6.608461 3.987045 5.080801 3.766894 1.344796 12 C 4.095298 3.022241 5.800692 2.419285 1.446805 13 C 4.035223 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997891 5.891187 2.440629 3.845751 15 C 3.718425 3.811349 5.632912 2.950480 5.044451 16 C 1.733991 4.213247 7.179883 2.946271 4.275534 17 C 1.718385 6.313917 9.541752 4.990246 5.932947 18 C 2.539957 6.324291 8.795397 4.084167 5.335109 19 C 8.192654 11.533654 12.246705 7.961032 9.107178 20 C 3.986522 7.605646 9.489518 4.752155 6.026642 21 C 4.705035 8.677411 10.826705 6.061876 6.995383 22 C 6.079276 9.900621 11.619291 6.943361 7.894109 23 C 6.761466 10.172628 11.207505 6.746069 7.943084 24 C 6.292607 9.280958 9.921600 5.599752 7.103942 25 C 4.975591 7.967587 8.991488 4.470786 6.097189 26 C 5.263410 2.374592 3.622209 2.357376 2.980396 27 C 6.428860 3.623147 2.346651 2.644330 3.598705 28 C 7.598821 4.075782 1.343872 4.028683 4.599905 29 C 7.840700 3.615033 2.350686 4.942083 5.074834 30 C 6.919828 2.342499 3.607503 4.794215 4.654759 31 C 5.596003 1.355226 4.064710 3.683676 3.645334 32 H 8.055206 6.902149 6.646260 4.771594 3.124541 33 H 6.773028 3.363728 4.866833 4.242394 2.133717 34 H 4.137098 4.783507 5.734884 0.973612 3.220970 35 H 2.847016 2.274163 6.228901 3.356793 4.117597 36 H 2.454659 7.224219 10.620510 6.052890 6.858161 37 H 4.432945 8.679531 11.347483 6.562166 7.241099 38 H 6.778575 10.754693 12.658067 7.960303 8.731901 39 H 7.115233 9.727581 9.768449 5.788725 7.436598 40 H 4.914431 7.362384 7.999850 3.634348 5.621194 41 H 6.572389 4.511610 2.587767 2.245258 3.715913 42 H 8.874973 4.501432 2.594888 5.985300 6.036765 43 H 7.357884 2.554768 4.505993 5.763639 5.389100 44 H 4.133567 2.332082 6.139419 3.359860 2.075979 45 H 3.537301 3.865448 6.737771 2.713017 2.044066 46 H 4.210338 4.653571 5.518557 2.610551 5.164437 47 H 3.469069 4.387674 6.610605 3.935655 5.954223 48 H 4.613156 3.478438 4.914706 3.343575 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460410 6.420464 0.000000 9 N 9.116853 11.207271 7.625277 0.000000 10 C 1.319937 1.359457 5.744930 9.896367 0.000000 11 C 2.203772 1.320711 5.643261 11.272400 2.087475 12 C 2.435966 3.601449 3.344781 9.964543 3.472920 13 C 3.302847 4.373173 2.957475 9.972360 4.272882 14 C 4.627967 5.867185 2.474983 10.038552 5.724094 15 C 5.746772 6.875618 3.182857 10.375921 6.758251 16 C 4.746861 6.430659 1.302565 8.885690 6.005721 17 C 6.066903 8.062185 2.305054 7.760440 7.385193 18 C 5.264123 7.371729 1.379584 6.862647 6.569627 19 C 8.192964 10.340552 6.483005 1.159674 9.058050 20 C 5.627531 7.855872 2.463289 5.387985 6.854577 21 C 6.510513 8.763989 3.726261 4.831167 7.699719 22 C 7.218868 9.473953 4.871046 3.508474 8.300561 23 C 7.146127 9.356973 5.080083 2.595373 8.131516 24 C 6.348310 8.508528 4.247551 3.510071 7.330871 25 C 5.538133 7.718910 2.868354 4.832885 6.652028 26 C 4.004154 4.280316 4.423046 11.315669 4.599586 27 C 4.347247 4.330493 5.191420 11.492860 4.675783 28 C 5.411822 4.865306 6.542583 12.808392 5.491953 29 C 6.105373 5.330977 7.211511 13.891261 6.172526 30 C 5.867035 5.286398 6.683485 13.754276 6.114775 31 C 4.884793 4.780513 5.352266 12.531468 5.377490 32 H 2.098956 2.151015 6.376291 9.609599 1.080719 33 H 3.231882 2.148044 6.120380 12.211268 3.147164 34 H 3.246992 4.988276 1.938002 8.134163 4.363466 35 H 5.105909 6.106399 3.316771 10.932314 6.143110 36 H 6.937403 8.959980 3.347606 7.717574 8.244907 37 H 6.874011 9.084646 4.065379 5.634829 8.089808 38 H 8.036614 10.276398 5.828177 3.489838 9.088446 39 H 6.612100 8.655728 4.887880 3.492755 7.471049 40 H 5.152314 7.215920 2.524623 5.646796 6.236226 41 H 4.136814 4.399830 4.942385 10.693282 4.476089 42 H 7.042140 6.038786 8.286359 14.894304 6.981643 43 H 6.665477 5.967929 7.441368 14.662565 6.889521 44 H 3.260246 3.972114 4.039224 10.879027 4.124441 45 H 2.515570 4.194344 2.734790 9.116723 3.750674 46 H 5.640300 6.899314 3.003174 9.652921 6.634616 47 H 6.653135 7.873719 3.486199 10.574166 7.728601 48 H 6.077396 6.861580 4.185591 11.333105 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837061 3.921435 2.559830 1.535487 0.000000 16 C 5.440854 2.967383 2.521408 1.506383 2.487596 17 C 7.217648 4.773402 4.810866 3.917143 4.684915 18 C 6.661515 4.353964 4.257715 3.669281 4.360463 19 C 10.318082 8.893427 8.893364 8.911165 9.277902 20 C 7.362449 5.317669 5.263314 4.931989 5.495734 21 C 8.331514 6.337388 6.493747 6.138075 6.787771 22 C 9.200998 7.409591 7.556369 7.334695 7.902971 23 C 9.203180 7.604139 7.591232 7.529402 7.943144 24 C 8.334734 6.780039 6.573026 6.590068 6.879378 25 C 7.371479 5.594207 5.324918 5.230486 5.568366 26 C 3.217758 2.512151 1.526222 2.538038 3.004370 27 C 3.596449 3.566523 2.532742 3.629383 3.683208 28 C 4.231156 4.701400 3.806290 4.779447 4.687021 29 C 4.541340 5.062997 4.350544 5.133884 5.128783 30 C 4.241792 4.382731 3.848984 4.427803 4.661909 31 C 3.585085 3.107797 2.563064 3.125047 3.627285 32 H 3.130872 4.459240 5.201464 6.632937 7.612546 33 H 1.080514 2.856853 3.532139 4.814541 5.835175 34 H 4.351470 2.648787 1.924642 2.495957 3.085107 35 H 4.879911 2.752049 2.166737 1.092269 2.154949 36 H 8.142253 5.731529 5.869897 4.953887 5.684889 37 H 8.570772 6.485566 6.781920 6.303528 7.067792 38 H 10.029331 8.262046 8.512856 8.264408 8.883784 39 H 8.587069 7.243776 6.918238 7.065645 7.216576 40 H 6.837578 5.127992 4.621386 4.608447 4.789199 41 H 3.895074 3.805294 2.724305 3.871271 3.833714 42 H 5.364967 6.107473 5.433378 6.185750 6.097072 43 H 4.901133 5.065831 4.698200 5.102195 5.375193 44 H 2.739453 1.090525 2.189891 2.811054 4.229419 45 H 3.310252 1.090397 2.180602 2.759723 4.196317 46 H 6.013991 4.218065 2.779556 2.168797 1.091947 47 H 6.795741 4.716550 3.511108 2.172220 1.092441 48 H 5.800293 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717086 3.035108 2.503618 3.719897 1.400049 22 C 5.973012 4.411851 3.775559 2.453673 2.420809 23 C 6.316786 5.203122 4.267287 1.435699 2.792614 24 C 5.538077 4.939011 3.764649 2.454369 2.420719 25 C 4.155343 3.756390 2.486704 3.720908 1.399619 26 C 3.866604 6.243163 5.750363 10.265582 6.752705 27 C 4.883016 7.242770 6.558775 10.508373 7.369652 28 C 6.138799 8.536365 7.912792 11.845054 8.751330 29 C 6.585605 8.990817 8.553177 12.888428 9.542915 30 C 5.873505 8.211969 7.955601 12.700149 9.081658 31 C 4.526806 6.845981 6.598001 11.456123 7.748366 32 H 6.799644 7.999904 7.096281 8.866450 7.171561 33 H 5.699182 7.612369 7.191526 11.226148 8.044365 34 H 2.462897 4.205588 3.185709 7.077229 3.780438 35 H 2.119923 4.266239 4.328776 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610871 2.939439 37 H 4.822919 2.753816 2.728976 4.585130 2.160759 38 H 6.860116 5.077915 4.649085 2.674428 3.403839 39 H 6.179634 5.875503 4.633399 2.675655 3.403791 40 H 3.777268 4.022343 2.685851 4.594617 2.150442 41 H 4.905382 7.146768 6.288543 9.751874 6.912500 42 H 7.650971 10.058722 9.631163 13.907528 10.615002 43 H 6.516477 8.769541 8.653842 13.590471 9.854895 44 H 3.359467 5.097891 4.953251 9.791489 6.061272 45 H 2.575756 3.926630 3.505862 8.032528 4.421631 46 H 2.771998 4.808300 4.204385 8.591983 5.104577 47 H 2.697882 4.501958 4.416666 9.466639 5.610881 48 H 3.440267 5.717015 5.413289 10.251241 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008384 9.046007 9.003605 7.910622 6.707480 27 C 8.683874 9.587470 9.346242 8.140945 7.064462 28 C 10.067093 10.970997 10.707349 9.482108 8.429786 29 C 10.820966 11.824537 11.687961 10.518354 9.384615 30 C 10.294413 11.398314 11.424173 10.348645 9.125592 31 C 8.937433 10.065575 10.151214 9.126046 7.870801 32 H 7.926469 8.358614 8.084681 7.338312 6.851609 33 H 9.043251 9.999705 10.059151 9.171685 8.125466 34 H 5.098528 5.984129 5.823888 4.714513 3.533798 35 H 6.793273 8.061614 8.386629 7.535238 6.162730 36 H 2.942353 4.261479 5.271873 5.280246 4.280315 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407376 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245489 9.034183 8.660974 7.402963 6.428260 42 H 11.899090 12.891583 12.727150 11.537983 10.426067 43 H 11.020437 12.176499 12.285887 11.256866 10.001127 44 H 6.998509 8.151151 8.472247 7.719711 6.495214 45 H 5.339989 6.428724 6.725882 6.025063 4.851136 46 H 6.463406 7.450194 7.320498 6.160243 4.928950 47 H 6.816525 7.973384 8.115804 7.142595 5.826650 48 H 7.844926 8.947018 8.939312 7.825656 6.543509 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571969 5.508185 6.292235 7.062080 7.112984 33 H 3.039453 3.519039 3.894042 3.885995 3.446283 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757149 4.038903 4.997525 5.053978 4.097899 36 H 7.296657 8.317846 9.606331 10.030243 9.206815 37 H 8.305387 9.121425 10.490014 11.129305 10.478468 38 H 10.017199 10.603386 11.987696 12.811007 12.339070 39 H 8.138861 8.185021 9.473511 10.602738 10.574492 40 H 5.903033 6.145357 7.489141 8.493074 8.325106 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987472 4.922257 4.980827 4.053178 45 H 3.461188 4.469658 5.690329 6.120461 5.429146 46 H 3.332307 3.678804 4.772518 5.478574 5.250830 47 H 4.011281 4.743904 5.668826 5.992895 5.429103 48 H 2.669410 3.205996 3.958341 4.274008 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416071 0.000000 33 H 2.987658 4.161771 0.000000 34 H 4.435530 4.999063 4.917495 0.000000 35 H 2.822260 7.126006 4.727876 3.497592 0.000000 36 H 7.843306 8.811910 8.542842 5.245354 5.211422 37 H 9.099624 8.383440 9.217261 5.628670 6.805518 38 H 10.991850 9.103751 10.832875 7.004692 8.928717 39 H 9.428007 7.387979 9.449261 5.000110 8.073199 40 H 7.128084 6.501634 7.550355 2.758942 5.623674 41 H 3.366856 5.163959 4.095524 3.167664 4.521614 42 H 3.386797 7.822890 4.648129 6.929939 6.061527 43 H 2.135388 7.906598 3.970822 6.557120 4.570429 44 H 2.817157 5.159666 2.705665 3.630506 2.567504 45 H 4.112119 4.598775 3.800784 2.535809 3.068470 46 H 4.260269 7.381398 6.168690 2.655965 3.061226 47 H 4.435384 8.581585 6.759708 3.899530 2.514257 48 H 3.079916 7.835951 5.637733 3.749935 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336688 0.000000 38 H 4.727123 2.458309 0.000000 39 H 6.290735 4.956590 4.301983 0.000000 40 H 4.746277 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794628 10.072395 7.344500 5.464454 42 H 11.094232 12.212400 13.882506 11.581749 9.514889 43 H 9.715164 11.120622 13.085385 11.535256 9.242345 44 H 5.988233 7.000966 8.947597 8.244548 6.076702 45 H 4.832415 5.444051 7.240929 6.600358 4.559988 46 H 5.819317 6.901117 8.477540 6.381356 4.040936 47 H 5.394058 7.007686 8.907839 7.553430 5.155241 48 H 6.714875 8.126432 9.937832 8.087025 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469890 5.977605 4.533253 0.000000 45 H 4.538869 7.175539 6.084901 1.772509 0.000000 46 H 3.518093 6.438940 6.085560 4.762008 4.407703 47 H 4.912427 6.912924 6.010015 4.911740 4.850896 48 H 3.563374 5.175708 4.578551 4.426066 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412467203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987931391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000021 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2406 73. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000111 0.000001343 0.000000739 2 9 0.000000467 0.000001606 0.000001106 3 9 -0.000001077 0.000000070 -0.000000376 4 8 -0.000000280 -0.000000155 -0.000000216 5 7 0.000001144 -0.000000342 0.000000301 6 7 0.000001175 -0.000000909 -0.000000092 7 7 0.000001596 -0.000000954 0.000000195 8 7 -0.000000275 0.000000238 -0.000000019 9 7 -0.000000080 -0.000002962 -0.000001618 10 6 0.000001692 -0.000001307 -0.000000181 11 6 0.000001186 -0.000000300 0.000000343 12 6 0.000000915 0.000000415 0.000000466 13 6 -0.000000122 0.000000127 0.000000307 14 6 -0.000000324 0.000001203 0.000000454 15 6 -0.000001395 0.000001150 0.000000129 16 6 -0.000000442 0.000000748 0.000000377 17 6 0.000000172 0.000000700 0.000000477 18 6 -0.000000081 0.000000029 0.000000186 19 6 -0.000000132 -0.000002391 -0.000001402 20 6 -0.000000082 -0.000000461 -0.000000466 21 6 0.000000226 -0.000000679 -0.000000248 22 6 -0.000000139 -0.000001116 -0.000000543 23 6 -0.000000015 -0.000001821 -0.000001161 24 6 -0.000000558 -0.000001560 -0.000001410 25 6 -0.000000476 -0.000000933 -0.000000809 26 6 -0.000000188 0.000000659 0.000000125 27 6 -0.000000611 0.000000240 -0.000000013 28 6 -0.000000617 0.000000502 -0.000000140 29 6 -0.000000465 0.000000982 0.000000353 30 6 -0.000000178 0.000001426 0.000000906 31 6 -0.000000095 0.000001361 0.000000637 32 1 0.000001705 -0.000001870 -0.000000373 33 1 0.000001339 0.000000184 0.000000666 34 1 -0.000000318 -0.000000210 -0.000000270 35 1 -0.000000111 0.000001453 0.000000823 36 1 0.000000230 0.000000785 0.000000546 37 1 0.000000631 -0.000000352 0.000000065 38 1 0.000000547 -0.000001405 -0.000000548 39 1 -0.000000770 -0.000001974 -0.000001471 40 1 -0.000000758 -0.000000900 -0.000000751 41 1 -0.000000762 -0.000000189 -0.000000380 42 1 -0.000000590 0.000001152 0.000000416 43 1 0.000000040 0.000001872 0.000001134 44 1 0.000000987 0.000000669 0.000000923 45 1 0.000000892 0.000000147 0.000000402 46 1 -0.000001378 0.000000748 -0.000000145 47 1 -0.000001384 0.000001614 0.000000297 48 1 -0.000001349 0.000001368 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002962 RMS 0.000000899 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 0.000000341 RMS 0.000000064 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 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -5.41D-11 DEPred=-1.98D-10 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00117 0.00201 0.00276 0.00432 Eigenvalues --- 0.00618 0.00810 0.00968 0.01230 0.01583 Eigenvalues --- 0.01646 0.01796 0.01897 0.01992 0.02038 Eigenvalues --- 0.02116 0.02131 0.02152 0.02174 0.02180 Eigenvalues --- 0.02202 0.02223 0.02229 0.02240 0.02251 Eigenvalues --- 0.02275 0.02306 0.02320 0.02363 0.02410 Eigenvalues --- 0.02527 0.02734 0.02969 0.03387 0.03812 Eigenvalues --- 0.04649 0.04934 0.05189 0.05289 0.05572 Eigenvalues --- 0.05730 0.05800 0.06201 0.06820 0.07198 Eigenvalues --- 0.08121 0.08165 0.08583 0.09197 0.11898 Eigenvalues --- 0.12402 0.13991 0.14616 0.15059 0.15449 Eigenvalues --- 0.15715 0.15813 0.15913 0.15961 0.16003 Eigenvalues --- 0.16014 0.16020 0.16055 0.16383 0.16953 Eigenvalues --- 0.17430 0.18227 0.19546 0.21345 0.21719 Eigenvalues --- 0.21997 0.22119 0.22490 0.22763 0.23055 Eigenvalues --- 0.23754 0.24152 0.24286 0.24871 0.24982 Eigenvalues --- 0.25138 0.25409 0.25904 0.26576 0.26974 Eigenvalues --- 0.28746 0.28810 0.29449 0.30850 0.32269 Eigenvalues --- 0.32484 0.33202 0.34319 0.34442 0.34547 Eigenvalues --- 0.34621 0.34769 0.34930 0.35272 0.35390 Eigenvalues --- 0.35499 0.35544 0.35583 0.35632 0.35742 Eigenvalues --- 0.35859 0.36004 0.36310 0.36522 0.36749 Eigenvalues --- 0.37556 0.39507 0.40728 0.41160 0.42295 Eigenvalues --- 0.43318 0.43845 0.45662 0.45813 0.46253 Eigenvalues --- 0.46484 0.47108 0.47328 0.47588 0.47963 Eigenvalues --- 0.48282 0.49221 0.49489 0.50367 0.51890 Eigenvalues --- 0.53024 0.53319 0.54284 0.55484 0.59618 Eigenvalues --- 0.61124 0.66772 1.29354 Eigenvalue 1 is 5.52D-05 Eigenvector: D18 D19 D17 D15 D16 1 -0.41675 -0.40798 -0.38696 -0.34049 -0.33172 D14 D12 D9 D13 D43 1 -0.31070 0.11432 -0.09863 0.08883 -0.08574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.45843422D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.16016 0.08904 -0.12642 0.04364 -0.16642 Iteration 1 RMS(Cart)= 0.00024272 RMS(Int)= 0.00000003 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56100 R4 2.53955 0.00000 0.00000 0.00002 0.00002 2.53957 R5 2.65229 0.00000 0.00000 0.00002 0.00002 2.65230 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 0.00002 0.00002 2.55528 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54128 R9 2.73407 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 -0.00001 -0.00001 2.46148 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 -0.00002 -0.00002 2.93585 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06410 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00002 -0.00002 2.71306 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64490 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64466 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 -0.00001 -0.00001 2.64360 R40 2.61948 0.00000 0.00000 -0.00001 -0.00001 2.61947 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63582 R45 2.61804 0.00000 0.00000 -0.00001 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 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-0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001239 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-9.058770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992161 7.926110 6.673575 2 9 0 -2.014857 10.809354 2.836437 3 9 0 2.403500 9.481431 -0.007378 4 8 0 1.073297 8.394532 4.461866 5 7 0 1.118880 11.163565 5.087875 6 7 0 2.143566 10.900051 5.929903 7 7 0 2.713925 12.533194 4.472937 8 7 0 -0.509911 7.358166 6.485002 9 7 0 3.787448 4.285153 11.983547 10 6 0 3.071158 11.745915 5.522079 11 6 0 1.479627 12.132352 4.227775 12 6 0 -0.105488 10.394653 5.142246 13 6 0 -0.065297 9.168532 4.189020 14 6 0 -1.364305 8.316314 4.368989 15 6 0 -1.369692 7.100400 3.431304 16 6 0 -1.497324 7.857232 5.797535 17 6 0 -2.208446 7.236511 8.038525 18 6 0 -0.889828 7.008619 7.764353 19 6 0 2.997276 4.748065 11.272082 20 6 0 0.110798 6.432142 8.681590 21 6 0 -0.107551 6.402929 10.064198 22 6 0 0.833205 5.848651 10.917203 23 6 0 2.017912 5.320281 10.391959 24 6 0 2.251895 5.352479 9.013109 25 6 0 1.301869 5.905580 8.168728 26 6 0 0.057812 9.654014 2.747322 27 6 0 1.183233 9.331058 1.991400 28 6 0 1.306083 9.807667 0.696371 29 6 0 0.342984 10.607341 0.103632 30 6 0 -0.785432 10.935952 0.846521 31 6 0 -0.906481 10.458321 2.140083 32 1 0 4.037784 11.801348 6.002198 33 1 0 0.820281 12.509349 3.459239 34 1 0 0.916299 7.957183 5.317431 35 1 0 -2.220453 8.952006 4.132421 36 1 0 -2.756701 7.022957 8.943865 37 1 0 -1.010639 6.831366 10.484897 38 1 0 0.658906 5.831417 11.986855 39 1 0 3.171153 4.943929 8.609279 40 1 0 1.477193 5.927278 7.099655 41 1 0 1.959010 8.713512 2.423521 42 1 0 0.474261 10.962955 -0.911032 43 1 0 -1.570839 11.558265 0.434611 44 1 0 -0.944742 11.045658 4.895079 45 1 0 -0.214781 10.058965 6.173913 46 1 0 -0.487814 6.482466 3.612406 47 1 0 -2.263935 6.495523 3.598292 48 1 0 -1.362040 7.422264 2.387542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898147 0.000000 3 F 8.727388 5.419644 0.000000 4 O 4.651776 4.243829 4.787999 0.000000 5 N 5.467742 3.874887 5.517375 2.839279 0.000000 6 N 5.981058 5.183651 6.109939 3.094872 1.352195 7 N 7.656856 5.292556 5.429811 4.452000 2.190481 8 N 2.553367 5.242861 7.426118 2.770141 4.368751 9 N 9.349624 12.645219 13.141496 8.990511 10.098718 10 C 7.258146 5.827295 6.012366 4.043175 2.083040 11 C 6.608426 3.987175 5.081087 3.767121 1.344790 12 C 4.095308 3.022321 5.800657 2.419284 1.446809 13 C 4.035239 2.884885 4.878793 1.403538 2.488046 14 C 2.848384 2.997863 5.891217 2.440625 3.845756 15 C 3.718403 3.811358 5.633012 2.950430 5.044455 16 C 1.733991 4.213190 7.179935 2.946319 4.275508 17 C 1.718384 6.313826 9.541816 4.990324 5.932889 18 C 2.539959 6.324210 8.795488 4.084242 5.334980 19 C 8.192655 11.533465 12.246777 7.960996 9.106669 20 C 3.986530 7.605538 9.489616 4.752204 6.026390 21 C 4.705038 8.677265 10.826782 6.061931 6.995111 22 C 6.079280 9.900445 11.619354 6.943380 7.893730 23 C 6.761476 10.172466 11.207589 6.746059 7.942640 24 C 6.292625 9.280838 9.921715 5.599731 7.103514 25 C 4.975612 7.967497 8.991609 4.470789 6.096847 26 C 5.263406 2.374597 3.622211 2.357364 2.980402 27 C 6.428884 3.623152 2.346652 2.644309 3.598664 28 C 7.598823 4.075770 1.343881 4.028659 4.599871 29 C 7.840684 3.615031 2.350685 4.942073 5.074847 30 C 6.919780 2.342494 3.607500 4.794206 4.654814 31 C 5.595954 1.355223 4.064711 3.683671 3.645399 32 H 8.055329 6.902214 6.645894 4.771498 3.124541 33 H 6.772943 3.363908 4.867474 4.242758 2.133718 34 H 4.137167 4.783501 5.734866 0.973608 3.220965 35 H 2.847009 2.274112 6.228898 3.356800 4.117648 36 H 2.454658 7.224113 10.620571 6.052968 6.858091 37 H 4.432953 8.679389 11.347556 6.562254 7.240901 38 H 6.778567 10.754488 12.658114 7.960322 8.731512 39 H 7.115251 9.727467 9.768573 5.788669 7.436127 40 H 4.914468 7.362344 7.999998 3.634336 5.620884 41 H 6.572446 4.511616 2.587768 2.245237 3.715826 42 H 8.874951 4.501425 2.594892 5.985289 6.036776 43 H 7.357810 2.554758 4.505992 5.763631 5.389178 44 H 4.133587 2.332165 6.139350 3.359855 2.075959 45 H 3.537311 3.865502 6.737752 2.713040 2.044082 46 H 4.210298 4.653595 5.518725 2.610488 5.164413 47 H 3.469042 4.387664 6.610707 3.935621 5.954234 48 H 4.613158 3.478514 4.914784 3.343500 5.238711 6 7 8 9 10 6 N 0.000000 7 N 2.261684 0.000000 8 N 4.460272 6.420471 0.000000 9 N 9.116240 11.206779 7.625267 0.000000 10 C 1.319937 1.359456 5.744878 9.895788 0.000000 11 C 2.203774 1.320709 5.643243 11.271937 2.087469 12 C 2.435995 3.601448 3.344668 9.964152 3.472932 13 C 3.302712 4.373287 2.957473 9.972246 4.272856 14 C 4.627884 5.867269 2.474985 10.038541 5.724081 15 C 5.746593 6.875768 3.182883 10.376057 6.758202 16 C 4.746825 6.430692 1.302560 8.885680 6.005727 17 C 6.066944 8.062134 2.305049 7.760442 7.385218 18 C 5.264022 7.371661 1.379586 6.862636 6.569564 19 C 8.192352 10.340063 6.482987 1.159673 9.057478 20 C 5.627268 7.855690 2.463290 5.387972 6.854373 21 C 6.510302 8.763736 3.726260 4.831138 7.699515 22 C 7.218507 9.473583 4.871037 3.508442 8.300212 23 C 7.145597 9.356568 5.080076 2.595361 8.131041 24 C 6.347713 8.508191 4.247550 3.510072 7.330383 25 C 5.537647 7.718682 2.868359 4.832880 6.651666 26 C 4.003973 4.280463 4.423062 11.315595 4.599519 27 C 4.346928 4.330672 5.191483 11.492871 4.675627 28 C 5.411519 4.865488 6.542640 12.808422 5.491789 29 C 6.105178 5.331144 7.211550 13.891248 6.172426 30 C 5.866948 5.286547 6.683482 13.754188 6.114749 31 C 4.884736 4.780654 5.352248 12.531351 5.377491 32 H 2.098958 2.151009 6.376244 9.608974 1.080719 33 H 3.231888 2.148032 6.120404 12.210869 3.147155 34 H 3.246810 4.988437 1.938071 8.134151 4.363460 35 H 5.105926 6.106468 3.316764 10.932273 6.143144 36 H 6.937467 8.959892 3.347602 7.717586 8.244932 37 H 6.873949 9.084431 4.065391 5.634784 8.089711 38 H 8.036289 10.275986 5.828162 3.489803 9.088101 39 H 6.611383 8.655364 4.887875 3.492776 7.470463 40 H 5.151781 7.215766 2.524642 5.646792 6.235864 41 H 4.136391 4.399998 4.942486 10.693346 4.475869 42 H 7.041940 6.038946 8.286400 14.894308 6.981533 43 H 6.665454 5.968062 7.441346 14.662445 6.889533 44 H 3.260323 3.972004 4.039125 10.878622 4.124432 45 H 2.515704 4.194336 2.734629 9.116282 3.750745 46 H 5.640036 6.899490 3.003189 9.653085 6.634533 47 H 6.652994 7.873853 3.486237 10.574378 7.728569 48 H 6.077219 6.861776 4.185619 11.333225 6.940642 11 12 13 14 15 11 C 0.000000 12 C 2.523578 0.000000 13 C 3.342532 1.553586 0.000000 14 C 4.761306 2.549910 1.563997 0.000000 15 C 5.837253 3.921433 2.559834 1.535490 0.000000 16 C 5.440867 2.967341 2.521414 1.506385 2.487597 17 C 7.217545 4.773334 4.810871 3.917147 4.684925 18 C 6.661407 4.353833 4.257709 3.669290 4.360506 19 C 10.317617 8.893030 8.893237 8.911144 9.278022 20 C 7.362239 5.317445 5.263272 4.931993 5.495809 21 C 8.331222 6.337150 6.493695 6.138068 6.787839 22 C 9.200609 7.409278 7.556280 7.334679 7.903057 23 C 9.202783 7.603785 7.591130 7.529394 7.943261 24 C 8.334417 6.779702 6.572936 6.590074 6.879511 25 C 7.371255 5.593927 5.324855 5.230501 5.568485 26 C 3.217990 2.512145 1.526218 2.538043 3.004421 27 C 3.596730 3.566492 2.532740 3.629405 3.683284 28 C 4.231441 4.701371 3.806281 4.779459 4.687102 29 C 4.541604 5.063002 4.350546 5.133898 5.128868 30 C 4.242020 4.382760 3.848982 4.427796 4.661965 31 C 3.585296 3.107834 2.563062 3.125032 3.627320 32 H 3.130864 4.459261 5.201404 6.632902 7.612437 33 H 1.080514 2.856835 3.532405 4.814728 5.835537 34 H 4.351635 2.648772 1.924632 2.495930 3.085013 35 H 4.879988 2.752100 2.166745 1.092273 2.154950 36 H 8.142107 5.731454 5.869898 4.953890 5.684903 37 H 8.570499 6.485386 6.781894 6.303530 7.067848 38 H 10.028893 8.261724 8.512758 8.264380 8.883861 39 H 8.586750 7.243416 6.918134 7.065650 7.216722 40 H 6.837444 5.127744 4.621342 4.608485 4.789339 41 H 3.895332 3.805240 2.724307 3.871309 3.833799 42 H 5.365220 6.107475 5.433379 6.185762 6.097161 43 H 4.901327 5.065874 4.698197 5.102179 5.375238 44 H 2.739300 1.090526 2.189873 2.811071 4.229454 45 H 3.310198 1.090398 2.180600 2.759708 4.196288 46 H 6.014209 4.218031 2.779560 2.168790 1.091947 47 H 6.795906 4.716556 3.511117 2.172230 1.092443 48 H 5.800557 4.242925 2.824237 2.173812 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226560 1.365964 0.000000 19 C 7.735568 6.614212 5.702968 0.000000 20 C 3.596485 2.537604 1.474754 4.228300 0.000000 21 C 4.717083 3.035123 2.503618 3.719881 1.400049 22 C 5.973002 4.411869 3.775557 2.453657 2.420806 23 C 6.316782 5.203143 4.267288 1.435689 2.792612 24 C 5.538082 4.939032 3.764653 2.454357 2.420718 25 C 4.155356 3.756413 2.486714 3.720894 1.399623 26 C 3.866610 6.243162 5.750368 10.265491 6.752688 27 C 4.883054 7.242812 6.558833 10.508360 7.369699 28 C 6.138824 8.536391 7.912842 11.845057 8.751377 29 C 6.585618 8.990818 8.553202 12.888392 9.542932 30 C 5.873487 8.211927 7.955579 12.700045 9.081620 31 C 4.526778 6.845932 6.597965 11.455992 7.748309 32 H 6.799658 7.999984 7.096252 8.865841 7.171383 33 H 5.699221 7.612218 7.191420 11.225745 8.044176 34 H 2.462938 4.205680 3.185796 7.077201 3.780496 35 H 2.119918 4.266230 4.328770 9.791455 5.699069 36 H 3.490191 1.079736 2.208318 6.610899 2.939456 37 H 4.822927 2.753838 2.728988 4.585104 2.160768 38 H 6.860097 5.077924 4.649075 2.674421 3.403832 39 H 6.179637 5.875523 4.633401 2.675652 3.403789 40 H 3.777299 4.022374 2.685871 4.594600 2.150451 41 H 4.905449 7.146852 6.288643 9.751913 6.912595 42 H 7.650983 10.058721 9.631190 13.907506 10.615025 43 H 6.516441 8.769469 8.653795 13.590337 9.854831 44 H 3.359439 5.097822 4.953123 9.791085 6.061052 45 H 2.575694 3.926540 3.505681 8.032079 4.421345 46 H 2.771982 4.808293 4.204416 8.592126 5.104654 47 H 2.697891 4.501978 4.416729 9.466837 5.610997 48 H 3.440284 5.717037 5.413334 10.251342 6.539467 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407727 1.399495 0.000000 24 C 2.788409 2.425787 1.398932 0.000000 25 C 2.413841 2.788727 2.407913 1.386164 0.000000 26 C 8.008344 9.045937 9.003538 7.910581 6.707465 27 C 8.683901 9.587473 9.346251 8.140978 7.064514 28 C 10.067114 10.970999 10.707369 9.482162 8.429853 29 C 10.820949 11.824498 11.687944 10.518379 9.384657 30 C 10.294337 11.398212 11.424092 10.348608 9.125578 31 C 8.937343 10.065456 10.151108 9.125977 7.870758 32 H 7.926321 8.358301 8.084188 7.337772 6.851216 33 H 9.042938 9.999315 10.058808 9.171466 8.125330 34 H 5.098605 5.984167 5.823885 4.714482 3.533785 35 H 6.793242 8.061570 8.386596 7.535225 6.162731 36 H 2.942376 4.261512 5.271908 5.280278 4.280346 37 H 1.084487 2.133630 3.385873 3.872647 3.401383 38 H 2.147252 1.083897 2.156816 3.407369 3.872595 39 H 3.872386 3.407496 2.156281 1.083986 2.147808 40 H 3.395022 3.872283 3.391178 2.142864 1.083572 41 H 8.245570 9.034240 8.661033 7.403040 6.428353 42 H 11.899076 12.891551 12.727145 11.538024 10.426122 43 H 11.020328 12.176364 12.285778 11.256807 10.001093 44 H 6.998257 8.150825 8.471891 7.719388 6.494955 45 H 5.339702 6.428360 6.725470 6.024661 4.850786 46 H 6.463478 7.450293 7.320633 6.160395 4.929080 47 H 6.816634 7.973529 8.115991 7.142794 5.826823 48 H 7.844988 8.947093 8.939412 7.825770 6.543611 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405866 1.385406 0.000000 29 C 2.824757 2.428700 1.385055 0.000000 30 C 2.442840 2.786050 2.381177 1.390392 0.000000 31 C 1.394816 2.379020 2.720863 2.393846 1.384227 32 H 5.571843 5.507930 6.291959 7.061889 7.112898 33 H 3.039922 3.519633 3.894680 3.886585 3.446764 34 H 3.197138 3.608499 4.993037 5.876710 5.635422 35 H 2.757137 4.038902 4.997504 5.053957 4.097861 36 H 7.296649 8.317883 9.606351 10.030233 9.206759 37 H 8.305360 9.121460 10.490034 11.129283 10.478389 38 H 10.017112 10.603373 11.987679 12.810942 12.338939 39 H 8.138816 8.185051 9.473571 10.602774 10.574465 40 H 5.903050 6.145437 7.489242 8.493159 8.325140 41 H 2.145681 1.081629 2.146284 3.402942 3.867574 42 H 3.907725 3.404386 2.147176 1.083161 2.162533 43 H 3.409884 3.868973 3.377838 2.162526 1.083424 44 H 2.748572 3.987415 4.922193 4.980795 4.053176 45 H 3.461187 4.469643 5.690312 6.120468 5.429167 46 H 3.332386 3.678931 4.772660 5.478714 5.250927 47 H 4.011324 4.743978 5.668904 5.992973 5.429146 48 H 2.669481 3.206063 3.958420 4.274116 3.879849 31 32 33 34 35 31 C 0.000000 32 H 6.416028 0.000000 33 H 2.988076 4.161758 0.000000 34 H 4.435511 4.999017 4.917755 0.000000 35 H 2.822218 7.126033 4.727994 3.497590 0.000000 36 H 7.843245 8.812006 8.542624 5.245449 5.211409 37 H 9.099538 8.383429 9.216921 5.628789 6.805492 38 H 10.991706 9.103462 10.832408 7.004738 8.928658 39 H 9.427944 7.387294 9.449079 5.000033 8.073188 40 H 7.128086 6.501210 7.550352 2.758884 5.623704 41 H 3.366859 5.163619 4.096071 3.167648 4.521629 42 H 3.386799 7.822681 4.648691 6.929921 6.061503 43 H 2.135387 7.906564 3.971195 6.557101 4.570380 44 H 2.817167 5.159685 2.705428 3.630500 2.567579 45 H 4.112143 4.598880 3.800684 2.535821 3.068512 46 H 4.260334 7.381236 6.169108 2.655830 3.061223 47 H 4.435406 8.581503 6.760017 3.899458 2.514258 48 H 3.080003 7.835828 5.638218 3.749828 2.474184 36 37 38 39 40 36 H 0.000000 37 H 2.336712 0.000000 38 H 4.727148 2.458283 0.000000 39 H 6.290768 4.956585 4.301981 0.000000 40 H 4.746312 4.297272 4.956158 2.472942 0.000000 41 H 8.222578 8.794719 10.072443 7.344566 5.464566 42 H 11.094219 12.212377 13.882445 11.581806 9.514989 43 H 9.715075 11.120506 13.085216 11.535212 9.242365 44 H 5.988153 7.000762 8.947250 8.244208 6.076490 45 H 4.832322 5.443838 7.240565 6.599936 4.559672 46 H 5.819315 6.901174 8.477631 6.381526 4.041088 47 H 5.394085 7.007772 8.907975 7.553649 5.155432 48 H 6.714901 8.126487 9.937898 8.087150 5.700897 41 42 43 44 45 41 H 0.000000 42 H 4.287624 0.000000 43 H 4.950577 2.519441 0.000000 44 H 4.469819 5.977569 4.533270 0.000000 45 H 4.538839 7.175543 6.084930 1.772519 0.000000 46 H 3.518233 6.439089 6.085643 4.762011 4.407631 47 H 4.912517 6.913007 6.010043 4.911787 4.850873 48 H 3.563424 5.175818 4.578651 4.426156 4.754471 46 47 48 46 H 0.000000 47 H 1.776225 0.000000 48 H 1.774199 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729825 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5451478816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5026947951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000239 -0.000057 0.000056 Rot= 1.000000 0.000002 0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1399 191. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001760 0.000001452 0.000000862 2 9 -0.000000225 0.000001814 0.000003400 3 9 -0.000005169 0.000000855 0.000002692 4 8 -0.000006408 -0.000001199 0.000000601 5 7 0.000001829 -0.000008543 -0.000000303 6 7 -0.000007362 0.000007161 0.000001208 7 7 0.000003907 -0.000004082 -0.000001434 8 7 0.000007436 0.000002123 0.000001652 9 7 0.000003868 -0.000002355 -0.000000656 10 6 0.000005953 -0.000003287 -0.000000910 11 6 -0.000000271 0.000007159 -0.000000770 12 6 0.000004439 0.000005154 0.000001694 13 6 0.000006095 -0.000007951 -0.000001477 14 6 -0.000006614 0.000001004 -0.000002261 15 6 0.000000640 -0.000001207 -0.000000542 16 6 -0.000002516 -0.000000599 0.000000171 17 6 0.000002875 0.000002157 0.000001896 18 6 -0.000001122 -0.000001499 -0.000004575 19 6 -0.000000282 -0.000007591 0.000003429 20 6 -0.000000141 -0.000000677 -0.000001730 21 6 -0.000001356 0.000002534 -0.000001946 22 6 -0.000004098 -0.000000881 0.000004835 23 6 0.000001125 -0.000000562 -0.000004170 24 6 0.000002508 -0.000001711 -0.000005324 25 6 -0.000005116 -0.000000084 -0.000002250 26 6 -0.000003857 0.000002726 -0.000002489 27 6 -0.000003905 0.000003094 0.000001686 28 6 0.000008155 -0.000000005 -0.000007424 29 6 -0.000003350 -0.000000700 0.000003860 30 6 -0.000001818 0.000002535 0.000000583 31 6 0.000004851 0.000001782 -0.000000586 32 1 0.000001329 -0.000002361 0.000000495 33 1 -0.000000567 -0.000001008 0.000001233 34 1 0.000001713 0.000000140 0.000003354 35 1 0.000002759 0.000000588 0.000001472 36 1 -0.000000367 0.000000495 0.000001134 37 1 0.000000387 -0.000000813 -0.000001749 38 1 0.000001522 -0.000001965 -0.000000684 39 1 -0.000000944 -0.000001993 -0.000000653 40 1 -0.000001621 -0.000000374 -0.000000243 41 1 -0.000000132 -0.000001331 -0.000000271 42 1 0.000000361 0.000001014 -0.000000514 43 1 0.000000642 0.000001504 0.000001520 44 1 0.000000389 0.000000054 0.000002882 45 1 0.000000438 0.000000262 -0.000000403 46 1 -0.000001734 0.000000313 -0.000000631 47 1 -0.000000948 0.000003325 0.000000786 48 1 -0.000001537 0.000003531 0.000002550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008543 RMS 0.000003021 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 0.000008257 RMS 0.000001830 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 4.87D-09 DEPred=-9.06D-11 R=-5.38D+01 Trust test=-5.38D+01 RLast= 1.00D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00016 0.00125 0.00285 0.00333 0.00473 Eigenvalues --- 0.00570 0.00739 0.00986 0.01153 0.01346 Eigenvalues --- 0.01717 0.01794 0.01831 0.01903 0.02014 Eigenvalues --- 0.02057 0.02091 0.02153 0.02168 0.02172 Eigenvalues --- 0.02202 0.02208 0.02225 0.02228 0.02245 Eigenvalues --- 0.02265 0.02272 0.02295 0.02321 0.02382 Eigenvalues --- 0.02497 0.02634 0.03073 0.03467 0.03994 Eigenvalues --- 0.04618 0.04885 0.05178 0.05396 0.05456 Eigenvalues --- 0.05614 0.05665 0.05897 0.06391 0.06778 Eigenvalues --- 0.08021 0.08172 0.08884 0.09082 0.11224 Eigenvalues --- 0.12542 0.13873 0.14272 0.15506 0.15563 Eigenvalues --- 0.15671 0.15805 0.15892 0.15974 0.16002 Eigenvalues --- 0.16011 0.16033 0.16059 0.16525 0.17072 Eigenvalues --- 0.17739 0.18417 0.19468 0.21358 0.21579 Eigenvalues --- 0.21953 0.22169 0.22579 0.22690 0.23130 Eigenvalues --- 0.23549 0.24206 0.24243 0.24861 0.24971 Eigenvalues --- 0.25150 0.25346 0.25890 0.25922 0.26849 Eigenvalues --- 0.28705 0.28836 0.29326 0.30754 0.31632 Eigenvalues --- 0.31905 0.32487 0.33647 0.34322 0.34533 Eigenvalues --- 0.34599 0.34711 0.34956 0.35160 0.35327 Eigenvalues --- 0.35486 0.35504 0.35555 0.35590 0.35663 Eigenvalues --- 0.35837 0.35910 0.36157 0.36413 0.36802 Eigenvalues --- 0.38074 0.39026 0.39574 0.40656 0.41917 Eigenvalues --- 0.43113 0.43461 0.44924 0.45701 0.45978 Eigenvalues --- 0.46383 0.46778 0.47235 0.47387 0.48032 Eigenvalues --- 0.48263 0.48601 0.49062 0.49443 0.50690 Eigenvalues --- 0.52405 0.53201 0.53462 0.55070 0.59684 Eigenvalues --- 0.61179 0.65315 1.27317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.02829241D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01248 0.58228 0.14149 0.30294 -0.03919 Iteration 1 RMS(Cart)= 0.00022528 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00001 0.00000 0.00000 2.56101 R4 2.53957 -0.00001 -0.00002 0.00000 -0.00002 2.53955 R5 2.65230 0.00000 -0.00002 0.00000 -0.00002 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55528 -0.00001 -0.00002 0.00000 -0.00002 2.55526 R8 2.54128 0.00000 0.00001 0.00000 0.00001 2.54129 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00001 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60704 0.00000 0.00000 0.00000 -0.00001 2.60704 R15 2.19146 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93585 0.00000 0.00002 0.00000 0.00002 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06410 0.00000 -0.00001 0.00000 -0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 -0.00001 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71306 0.00001 0.00002 0.00000 0.00002 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 -0.00001 0.00000 -0.00001 2.64490 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64466 0.00001 0.00001 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00001 0.00000 0.00001 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 -0.00001 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00001 0.00000 0.00001 2.61804 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86266 0.00000 0.00002 0.00000 0.00002 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11101 0.00000 -0.00003 0.00000 -0.00002 2.11098 A5 2.25739 0.00000 0.00002 0.00000 0.00002 2.25741 A6 1.78775 0.00000 0.00001 0.00000 0.00001 1.78777 A7 1.78552 0.00000 0.00001 0.00000 0.00001 1.78553 A8 1.95817 0.00000 -0.00001 0.00000 -0.00001 1.95815 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15098 0.00000 0.00001 0.00000 0.00001 2.15100 A12 1.92903 0.00000 -0.00001 0.00000 -0.00001 1.92903 A13 2.14429 0.00000 -0.00001 0.00000 -0.00001 2.14428 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20986 A15 1.95464 0.00000 -0.00001 0.00000 -0.00001 1.95462 A16 1.90233 0.00000 0.00003 0.00000 0.00003 1.90235 A17 1.85875 0.00000 -0.00002 0.00001 -0.00001 1.85874 A18 1.93048 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89767 0.00000 -0.00001 0.00000 -0.00001 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92935 0.00000 0.00001 0.00000 0.00001 1.92937 A23 1.86880 0.00000 0.00002 0.00000 0.00002 1.86882 A24 1.91554 0.00000 -0.00001 0.00000 -0.00001 1.91553 A25 1.90776 0.00000 -0.00001 -0.00001 -0.00001 1.90775 A26 1.92732 0.00000 -0.00001 0.00000 -0.00001 1.92732 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92680 0.00000 -0.00001 0.00000 -0.00001 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88972 0.00000 0.00001 0.00000 0.00001 1.88973 A33 1.92198 0.00000 0.00001 0.00000 0.00001 1.92199 A34 1.92621 0.00000 -0.00001 0.00000 -0.00001 1.92620 A35 1.92856 0.00000 -0.00003 0.00000 -0.00003 1.92853 A36 1.89907 0.00000 0.00001 0.00000 0.00001 1.89908 A37 1.89608 0.00000 0.00001 0.00000 0.00001 1.89610 A38 1.89121 0.00000 0.00001 0.00000 0.00000 1.89121 A39 1.98458 0.00000 0.00001 0.00000 0.00001 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14495 A41 2.15356 0.00000 -0.00001 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99292 0.00000 0.00001 0.00000 0.00001 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00001 2.08170 A47 2.20851 0.00000 -0.00002 0.00000 -0.00002 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07914 0.00000 0.00000 0.00000 0.00001 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07671 0.00000 0.00001 0.00000 0.00001 2.07673 A54 2.08832 0.00000 -0.00001 0.00000 -0.00001 2.08832 A55 2.09985 0.00000 0.00001 0.00000 0.00001 2.09986 A56 2.09498 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09192 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09481 0.00000 -0.00001 0.00000 0.00000 2.09481 A62 2.09979 0.00000 0.00001 0.00000 0.00001 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08482 0.00000 -0.00001 0.00000 -0.00001 2.08481 A65 2.09220 0.00000 0.00001 0.00000 0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09313 0.00000 0.00001 0.00000 0.00001 2.09314 A70 2.08840 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 -0.00001 0.00000 -0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07588 0.00000 0.00001 0.00000 0.00001 2.07589 A74 2.13767 0.00000 -0.00002 0.00000 -0.00002 2.13766 A75 2.06250 0.00000 0.00001 0.00000 0.00001 2.06252 A76 2.10153 0.00000 -0.00001 0.00000 -0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08143 0.00000 -0.00001 0.00000 -0.00001 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00001 2.08300 A81 2.08413 0.00000 -0.00001 0.00000 -0.00001 2.08412 A82 2.05141 0.00000 0.00001 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14089 0.00000 0.00004 0.00001 0.00004 3.14094 A85 3.14264 0.00000 -0.00007 -0.00002 -0.00008 3.14256 D1 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 D2 3.12813 0.00000 -0.00003 -0.00001 -0.00003 3.12810 D3 0.00820 0.00000 -0.00001 0.00000 -0.00002 0.00818 D4 -3.11234 0.00000 0.00003 0.00000 0.00003 -3.11232 D5 1.24831 0.00000 0.00000 -0.00002 -0.00003 1.24829 D6 -0.86633 0.00000 0.00000 -0.00002 -0.00002 -0.86635 D7 -2.96653 0.00000 0.00000 -0.00003 -0.00003 -2.96656 D8 0.00560 0.00000 -0.00005 -0.00001 -0.00005 0.00555 D9 3.08561 0.00000 -0.00009 0.00002 -0.00006 3.08555 D10 -0.00689 0.00000 0.00005 0.00001 0.00006 -0.00683 D11 3.14108 0.00000 0.00002 0.00000 0.00002 3.14110 D12 -3.08018 0.00000 0.00010 -0.00002 0.00007 -3.08011 D13 0.06779 0.00000 0.00007 -0.00003 0.00003 0.06782 D14 -1.59100 0.00000 -0.00032 0.00001 -0.00031 -1.59131 D15 2.55037 0.00000 -0.00035 0.00002 -0.00033 2.55003 D16 0.50595 0.00000 -0.00035 0.00002 -0.00033 0.50562 D17 1.47555 0.00000 -0.00037 0.00005 -0.00032 1.47523 D18 -0.66626 0.00000 -0.00040 0.00005 -0.00035 -0.66661 D19 -2.71068 0.00000 -0.00040 0.00005 -0.00035 -2.71103 D20 -0.00272 0.00000 0.00003 0.00000 0.00003 -0.00269 D21 3.13201 0.00000 0.00000 0.00000 0.00001 3.13202 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13582 0.00000 0.00003 0.00000 0.00003 -3.13579 D24 0.00480 0.00000 -0.00003 -0.00001 -0.00004 0.00476 D25 3.13972 0.00000 0.00000 0.00001 0.00001 3.13972 D26 -0.00823 0.00000 0.00004 -0.00001 0.00003 -0.00820 D27 -3.13628 0.00000 0.00005 0.00001 0.00006 -3.13622 D28 0.01497 0.00000 -0.00005 0.00000 -0.00005 0.01492 D29 -3.13686 0.00000 -0.00009 0.00001 -0.00008 -3.13694 D30 0.94367 0.00000 0.00001 0.00001 0.00002 0.94369 D31 3.06662 0.00000 0.00002 0.00001 0.00003 3.06665 D32 -1.10040 0.00000 0.00000 0.00001 0.00001 -1.10039 D33 3.06943 0.00000 0.00006 0.00000 0.00006 3.06948 D34 -1.09081 0.00000 0.00007 0.00000 0.00007 -1.09075 D35 1.02536 0.00000 0.00004 0.00000 0.00004 1.02540 D36 -1.11843 0.00000 0.00004 0.00000 0.00005 -1.11839 D37 1.00451 0.00000 0.00005 0.00000 0.00006 1.00457 D38 3.12068 0.00000 0.00003 0.00001 0.00003 3.12072 D39 -1.03810 0.00000 -0.00009 -0.00002 -0.00010 -1.03820 D40 1.09363 0.00000 -0.00009 -0.00002 -0.00011 1.09353 D41 -3.12660 0.00000 -0.00008 -0.00002 -0.00010 -3.12670 D42 3.13109 0.00000 -0.00009 -0.00002 -0.00011 3.13098 D43 -1.02037 0.00000 -0.00009 -0.00002 -0.00011 -1.02048 D44 1.04259 0.00000 -0.00009 -0.00002 -0.00011 1.04248 D45 1.02672 0.00000 -0.00006 -0.00002 -0.00008 1.02664 D46 -3.12473 0.00000 -0.00007 -0.00002 -0.00008 -3.12481 D47 -1.06178 0.00000 -0.00006 -0.00002 -0.00008 -1.06186 D48 -0.03079 0.00000 0.00006 0.00000 0.00007 -0.03072 D49 -3.13932 0.00000 0.00008 0.00001 0.00008 -3.13924 D50 2.04189 0.00000 0.00006 0.00000 0.00007 2.04196 D51 -1.06664 0.00000 0.00008 0.00000 0.00008 -1.06655 D52 -2.13228 0.00000 0.00004 0.00000 0.00004 -2.13224 D53 1.04237 0.00000 0.00005 0.00001 0.00006 1.04243 D54 1.00528 0.00000 -0.00003 0.00001 -0.00002 1.00526 D55 3.10226 0.00000 -0.00001 0.00001 -0.00001 3.10226 D56 -1.08949 0.00000 -0.00003 0.00000 -0.00003 -1.08952 D57 -1.13324 0.00000 -0.00002 0.00001 -0.00001 -1.13325 D58 0.96375 0.00000 0.00000 0.00001 0.00000 0.96375 D59 3.05517 0.00000 -0.00002 0.00000 -0.00002 3.05516 D60 3.08319 0.00000 -0.00004 0.00001 -0.00003 3.08316 D61 -1.10301 0.00000 -0.00002 0.00001 -0.00002 -1.10303 D62 0.98841 0.00000 -0.00004 0.00001 -0.00003 0.98838 D63 2.36834 0.00000 -0.00003 0.00006 0.00002 2.36836 D64 -0.78803 0.00000 -0.00004 0.00004 0.00000 -0.78803 D65 -1.76645 0.00000 -0.00004 0.00006 0.00002 -1.76643 D66 1.36037 0.00000 -0.00005 0.00004 -0.00001 1.36037 D67 0.30833 0.00000 -0.00002 0.00005 0.00003 0.30837 D68 -2.84803 0.00000 -0.00003 0.00004 0.00001 -2.84802 D69 -0.01466 0.00000 0.00004 0.00000 0.00004 -0.01462 D70 3.13805 0.00000 0.00008 0.00000 0.00007 3.13812 D71 3.10379 0.00000 -0.00001 0.00000 -0.00001 3.10378 D72 -0.02669 0.00000 0.00003 0.00000 0.00003 -0.02666 D73 2.83221 0.00000 0.00001 -0.00006 -0.00005 2.83216 D74 -0.30756 0.00000 -0.00002 -0.00006 -0.00008 -0.30764 D75 -0.32101 0.00000 -0.00002 -0.00006 -0.00008 -0.32109 D76 2.82241 0.00000 -0.00006 -0.00005 -0.00011 2.82230 D77 3.13166 0.00000 -0.00005 0.00000 -0.00005 3.13161 D78 -0.02912 0.00000 -0.00002 0.00000 -0.00002 -0.02914 D79 -0.01175 0.00000 -0.00002 0.00000 -0.00002 -0.01177 D80 3.11066 0.00000 0.00001 0.00000 0.00001 3.11067 D81 -3.13527 0.00000 0.00004 0.00000 0.00003 -3.13524 D82 0.00035 0.00000 0.00004 0.00000 0.00004 0.00038 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00725 0.00000 0.00002 0.00000 0.00002 0.00727 D86 3.13903 0.00000 0.00002 0.00000 0.00002 3.13905 D87 -3.11540 0.00000 -0.00001 0.00000 -0.00001 -3.11541 D88 0.01638 0.00000 -0.00001 0.00000 -0.00001 0.01637 D89 3.13874 0.00000 -0.00001 0.00000 -0.00001 3.13873 D90 0.00097 0.00000 -0.00001 0.00000 0.00000 0.00096 D91 0.00694 0.00000 -0.00001 0.00000 -0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 -0.00001 0.00000 -0.00001 3.14086 D94 0.00208 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00455 0.00000 -0.00001 0.00000 -0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00006 0.00000 0.00002 0.00000 0.00001 -0.00005 D98 -3.13565 0.00000 0.00001 0.00000 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02625 0.00000 0.00002 0.00000 0.00002 0.02627 D103 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02328 0.00000 -0.00001 0.00000 -0.00002 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00001 0.00000 0.00002 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00460 D112 -3.13507 0.00000 -0.00002 0.00000 -0.00002 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00103 0.00000 0.00001 0.00000 0.00002 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13970 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00056 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13197 0.00000 0.00001 0.00000 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001164 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-5.077038D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992118 7.926148 6.673669 2 9 0 -2.014811 10.809400 2.836365 3 9 0 2.403562 9.481191 -0.007295 4 8 0 1.073303 8.394718 4.462057 5 7 0 1.118742 11.163813 5.087788 6 7 0 2.143265 10.900637 5.930106 7 7 0 2.713895 12.533223 4.472634 8 7 0 -0.509843 7.358281 6.485079 9 7 0 3.787437 4.284719 11.983388 10 6 0 3.070944 11.746333 5.522130 11 6 0 1.479630 12.132308 4.227409 12 6 0 -0.105590 10.394855 5.142207 13 6 0 -0.065305 9.168640 4.189088 14 6 0 -1.364295 8.316397 4.369073 15 6 0 -1.369663 7.100480 3.431395 16 6 0 -1.497282 7.857324 5.797624 17 6 0 -2.208377 7.236545 8.038603 18 6 0 -0.889761 7.008673 7.764410 19 6 0 2.997228 4.747673 11.271990 20 6 0 0.110848 6.432117 8.681614 21 6 0 -0.107477 6.402884 10.064226 22 6 0 0.833239 5.848476 10.917196 23 6 0 2.017892 5.320016 10.391903 24 6 0 2.251857 5.352250 9.013047 25 6 0 1.301856 5.905466 8.168707 26 6 0 0.057832 9.654016 2.747353 27 6 0 1.183259 9.330991 1.991473 28 6 0 1.306148 9.807501 0.696408 29 6 0 0.343062 10.607144 0.103604 30 6 0 -0.785356 10.935840 0.846452 31 6 0 -0.906430 10.458305 2.140046 32 1 0 4.037478 11.801941 6.002414 33 1 0 0.820407 12.509010 3.458623 34 1 0 0.916310 7.957449 5.317667 35 1 0 -2.220450 8.952077 4.132507 36 1 0 -2.756627 7.022937 8.943935 37 1 0 -1.010526 6.831384 10.484941 38 1 0 0.658963 5.831207 11.986851 39 1 0 3.171070 4.943631 8.609189 40 1 0 1.477150 5.927188 7.099630 41 1 0 1.959014 8.713450 2.423648 42 1 0 0.474363 10.962679 -0.911088 43 1 0 -1.570741 11.558140 0.434484 44 1 0 -0.944889 11.045780 4.894990 45 1 0 -0.214870 10.059247 6.173900 46 1 0 -0.487765 6.482567 3.612471 47 1 0 -2.263890 6.495589 3.598404 48 1 0 -1.362050 7.422366 2.387643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898283 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651713 4.243821 4.788018 0.000000 5 N 5.467784 3.874748 5.517413 2.839276 0.000000 6 N 5.981022 5.183547 6.110263 3.095095 1.352187 7 N 7.656911 5.292410 5.429637 4.451839 2.190482 8 N 2.553376 5.242926 7.426008 2.770049 4.368843 9 N 9.349625 12.645378 13.141343 8.990497 10.099167 10 C 7.258138 5.827185 6.012554 4.043222 2.083045 11 C 6.608517 3.987005 5.080825 3.766927 1.344795 12 C 4.095354 3.022231 5.800690 2.419286 1.446806 13 C 4.035240 2.884880 4.878793 1.403530 2.488040 14 C 2.848379 2.997904 5.891188 2.440629 3.845751 15 C 3.718391 3.811347 5.632903 2.950491 5.044449 16 C 1.733991 4.213270 7.179876 2.946259 4.275549 17 C 1.718385 6.313956 9.541744 4.990238 5.932998 18 C 2.539956 6.324310 8.795380 4.084150 5.335127 19 C 8.192650 11.533639 12.246669 7.961006 9.107135 20 C 3.986523 7.605654 9.489495 4.752135 6.026639 21 C 4.705035 8.677401 10.826672 6.061844 6.995355 22 C 6.079276 9.900606 11.619253 6.943328 7.894069 23 C 6.761464 10.172620 11.207472 6.746045 7.943052 24 C 6.292607 9.280967 9.921579 5.599742 7.103934 25 C 4.975591 7.967605 8.991472 4.470780 6.097197 26 C 5.263429 2.374592 3.622209 2.357376 2.980378 27 C 6.428866 3.623147 2.346651 2.644330 3.598689 28 C 7.598831 4.075781 1.343872 4.028683 4.599883 29 C 7.840722 3.615033 2.350687 4.942084 5.074806 30 C 6.919863 2.342499 3.607504 4.794216 4.654728 31 C 5.596039 1.355226 4.064711 3.683677 3.645305 32 H 8.055282 6.902116 6.646214 4.771604 3.124543 33 H 6.773072 3.363680 4.866893 4.242433 2.133715 34 H 4.137092 4.783509 5.734886 0.973612 3.220961 35 H 2.847017 2.274186 6.228917 3.356793 4.117589 36 H 2.454660 7.224265 10.620503 6.052882 6.858222 37 H 4.432945 8.679511 11.347444 6.562126 7.241063 38 H 6.778574 10.754668 12.658023 7.960264 8.731847 39 H 7.115232 9.727595 9.768434 5.788724 7.436597 40 H 4.914431 7.362419 7.999847 3.634362 5.621228 41 H 6.572384 4.511611 2.587766 2.245258 3.715909 42 H 8.874995 4.501431 2.594891 5.985301 6.036736 43 H 7.357928 2.554768 4.505993 5.763640 5.389067 44 H 4.133637 2.332069 6.139418 3.359860 2.075976 45 H 3.537370 3.865445 6.737767 2.713016 2.044071 46 H 4.210301 4.653568 5.518535 2.610565 5.164444 47 H 3.469016 4.387677 6.610597 3.935663 5.954223 48 H 4.613127 3.478426 4.914705 3.343592 5.238658 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460410 6.420471 0.000000 9 N 9.116792 11.207218 7.625274 0.000000 10 C 1.319938 1.359457 5.744937 9.896307 0.000000 11 C 2.203770 1.320712 5.643262 11.272349 2.087477 12 C 2.435970 3.601451 3.344773 9.964496 3.472925 13 C 3.302838 4.373188 2.957463 9.972333 4.272887 14 C 4.627969 5.867195 2.474986 10.038554 5.724102 15 C 5.746774 6.875632 3.182882 10.375971 6.758262 16 C 4.746882 6.430680 1.302565 8.885687 6.005746 17 C 6.066969 8.062239 2.305054 7.760437 7.385259 18 C 5.264152 7.371755 1.379584 6.862644 6.569659 19 C 8.192920 10.340518 6.483003 1.159674 9.058011 20 C 5.627538 7.855881 2.463291 5.387981 6.854590 21 C 6.510497 8.763966 3.726255 4.831166 7.699704 22 C 7.218834 9.473917 4.871041 3.508474 8.300529 23 C 7.146095 9.356950 5.080083 2.595371 8.131491 24 C 6.348300 8.508537 4.247560 3.510065 7.330873 25 C 5.538144 7.718936 2.868367 4.832880 6.652050 26 C 4.004124 4.280315 4.423037 11.315638 4.599567 27 C 4.347210 4.330507 5.191404 11.492822 4.675764 28 C 5.411776 4.865305 6.542570 12.808351 5.491919 29 C 6.105326 5.330952 7.211504 13.891222 6.172481 30 C 5.866992 5.286358 6.683483 13.754243 6.114729 31 C 4.884758 4.780482 5.352266 12.531438 5.377455 32 H 2.098958 2.151016 6.376301 9.609537 1.080719 33 H 3.231880 2.148046 6.120377 12.211219 3.147166 34 H 3.246976 4.988296 1.937980 8.134135 4.363472 35 H 5.105904 6.106395 3.316769 10.932304 6.143107 36 H 6.937482 8.960044 3.347606 7.717570 8.244986 37 H 6.873990 9.084609 4.065366 5.634829 8.089785 38 H 8.036568 10.276343 5.828169 3.489841 9.088398 39 H 6.612094 8.655749 4.887892 3.492749 7.471058 40 H 5.152347 7.215978 2.524646 5.646789 6.236275 41 H 4.136785 4.399869 4.942364 10.693242 4.476088 42 H 7.042089 6.038756 8.286352 14.894264 6.981593 43 H 6.665434 5.967876 7.441372 14.662534 6.889470 44 H 3.260249 3.972099 4.039220 10.878982 4.124439 45 H 2.515585 4.194345 2.734787 9.116676 3.750684 46 H 5.640309 6.899343 3.003204 9.652986 6.634639 47 H 6.653141 7.873731 3.486231 10.574235 7.728615 48 H 6.077388 6.861587 4.185612 11.333154 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342397 1.553597 0.000000 14 C 4.761214 2.549914 1.563998 0.000000 15 C 5.837071 3.921436 2.559831 1.535488 0.000000 16 C 5.440871 2.967396 2.521408 1.506384 2.487597 17 C 7.217693 4.773441 4.810875 3.917142 4.684903 18 C 6.661533 4.353975 4.257712 3.669283 4.360476 19 C 10.318045 8.893389 8.893343 8.911169 9.277950 20 C 7.362451 5.317662 5.263305 4.931994 5.495763 21 C 8.331485 6.337358 6.493723 6.138069 6.787798 22 C 9.200958 7.409552 7.556343 7.334692 7.903006 23 C 9.203154 7.604109 7.591214 7.529407 7.943189 24 C 8.334738 6.780031 6.573025 6.590085 6.879429 25 C 7.371499 5.594213 5.324923 5.230504 5.568410 26 C 3.217764 2.512146 1.526222 2.538041 3.004364 27 C 3.596474 3.566521 2.532742 3.629383 3.683200 28 C 4.231169 4.701396 3.806290 4.779449 4.687012 29 C 4.541330 5.062992 4.350545 5.133890 5.128773 30 C 4.241765 4.382723 3.848985 4.427811 4.661902 31 C 3.585060 3.107788 2.563065 3.125056 3.627280 32 H 3.130874 4.459245 5.201467 6.632946 7.612559 33 H 1.080514 2.856849 3.532158 4.814546 5.835182 34 H 4.351487 2.648776 1.924640 2.495964 3.085140 35 H 4.879904 2.752042 2.166737 1.092269 2.154950 36 H 8.142307 5.731575 5.869909 4.953886 5.684873 37 H 8.570728 6.485525 6.781886 6.303511 7.067807 38 H 10.029273 8.261996 8.512822 8.264399 8.883817 39 H 8.587085 7.243777 6.918245 7.065668 7.216633 40 H 6.837629 5.128022 4.621410 4.608478 4.789248 41 H 3.895119 3.805296 2.724306 3.871268 3.833708 42 H 5.364955 6.107467 5.433379 6.185755 6.097062 43 H 4.901093 5.065822 4.698202 5.102206 5.375188 44 H 2.739434 1.090524 2.189891 2.811053 4.229413 45 H 3.310247 1.090397 2.180604 2.759730 4.196330 46 H 6.014014 4.218073 2.779558 2.168798 1.091947 47 H 6.795748 4.716552 3.511109 2.172221 1.092441 48 H 5.800296 4.242877 2.824221 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735582 6.614196 5.702975 0.000000 20 C 3.596483 2.537591 1.474753 4.228308 0.000000 21 C 4.717080 3.035114 2.503618 3.719894 1.400049 22 C 5.973008 4.411855 3.775560 2.453669 2.420809 23 C 6.316786 5.203120 4.267286 1.435697 2.792611 24 C 5.538085 4.939007 3.764651 2.454366 2.420719 25 C 4.155353 3.756385 2.486706 3.720905 1.399620 26 C 3.866606 6.243172 5.750360 10.265558 6.752696 27 C 4.883010 7.242768 6.558763 10.508343 7.369635 28 C 6.138797 8.536365 7.912781 11.845022 8.751313 29 C 6.585609 8.990829 8.553175 12.888400 9.542905 30 C 5.873517 8.211992 7.955607 12.700125 9.081655 31 C 4.526819 6.846005 6.598008 11.456102 7.748365 32 H 6.799671 7.999976 7.096318 8.866412 7.171580 33 H 5.699193 7.612401 7.191536 11.226113 8.044361 34 H 2.462887 4.205576 3.185690 7.077206 3.780416 35 H 2.119922 4.266237 4.328772 9.791495 5.699080 36 H 3.490189 1.079737 2.208319 6.610862 2.939437 37 H 4.822906 2.753828 2.728975 4.585127 2.160760 38 H 6.860107 5.077920 4.649084 2.674426 3.403839 39 H 6.179645 5.875497 4.633400 2.675656 3.403791 40 H 3.777286 4.022336 2.685853 4.594615 2.150443 41 H 4.905370 7.146756 6.288523 9.751843 6.912477 42 H 7.650976 10.058734 9.631160 13.907499 10.614992 43 H 6.516495 8.769572 8.653854 13.590450 9.854897 44 H 3.359485 5.097939 4.953266 9.791454 6.061270 45 H 2.575778 3.926683 3.505881 8.032491 4.421628 46 H 2.771998 4.808287 4.204400 8.592046 5.104614 47 H 2.697884 4.501940 4.416683 9.466704 5.610920 48 H 3.440269 5.717005 5.413300 10.251288 6.539426 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788417 2.425799 1.398936 0.000000 25 C 2.413843 2.788735 2.407916 1.386167 0.000000 26 C 8.008360 9.045979 9.003585 7.910617 6.707482 27 C 8.683844 9.587438 9.346216 8.140932 7.064454 28 C 10.067064 10.970964 10.707322 9.482095 8.429778 29 C 10.820942 11.824508 11.687938 10.518346 9.384613 30 C 10.294395 11.398290 11.424155 10.348643 9.125598 31 C 8.937416 10.065553 10.151199 9.126047 7.870809 32 H 7.926462 8.358588 8.084658 7.338316 6.851634 33 H 9.043216 9.999660 10.059125 9.171690 8.125484 34 H 5.098494 5.984096 5.823866 4.714508 3.533796 35 H 6.793256 8.061598 8.386623 7.535247 6.162742 36 H 2.942364 4.261485 5.271867 5.280235 4.280304 37 H 1.084486 2.133641 3.385884 3.872655 3.401378 38 H 2.147261 1.083896 2.156818 3.407378 3.872602 39 H 3.872393 3.407506 2.156283 1.083985 2.147815 40 H 3.395020 3.872290 3.391183 2.142870 1.083571 41 H 8.245456 9.034147 8.660944 7.402946 6.428245 42 H 11.899066 12.891554 12.727126 11.537974 10.426064 43 H 11.020424 12.176479 12.285873 11.256868 10.001137 44 H 6.998482 8.151116 8.472220 7.719706 6.495223 45 H 5.339959 6.428685 6.725852 6.025058 4.851145 46 H 6.463444 7.450244 7.320556 6.160305 4.929003 47 H 6.816565 7.973436 8.115865 7.142657 5.826702 48 H 7.844949 8.947050 8.939355 7.825707 6.543553 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442839 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571946 5.508158 6.292190 7.062026 7.112932 33 H 3.039477 3.519091 3.894089 3.886014 3.446270 34 H 3.197161 3.608524 4.993065 5.876730 5.635445 35 H 2.757162 4.038916 4.997542 5.053999 4.097923 36 H 7.296670 8.317845 9.606334 10.030258 9.206843 37 H 8.305355 9.121388 10.489978 11.129274 10.478441 38 H 10.017163 10.603346 11.987655 12.810970 12.339037 39 H 8.138863 8.185015 9.473503 10.602735 10.574495 40 H 5.903052 6.145365 7.489147 8.493087 8.325128 41 H 2.145680 1.081631 2.146285 3.402937 3.867574 42 H 3.907721 3.404379 2.147171 1.083163 2.162535 43 H 3.409883 3.868970 3.377844 2.162526 1.083423 44 H 2.748600 3.987471 4.922255 4.980823 4.053171 45 H 3.461186 4.469656 5.690325 6.120456 5.429141 46 H 3.332296 3.678787 4.772498 5.478555 5.250815 47 H 4.011277 4.743898 5.668819 5.992889 5.429100 48 H 2.669404 3.205994 3.958336 4.273998 3.879735 31 32 33 34 35 31 C 0.000000 32 H 6.416033 0.000000 33 H 2.987642 4.161774 0.000000 34 H 4.435532 4.999068 4.917515 0.000000 35 H 2.822282 7.126005 4.727865 3.497592 0.000000 36 H 7.843334 8.811997 8.542882 5.245341 5.211421 37 H 9.099597 8.383427 9.217207 5.628627 6.805488 38 H 10.991819 9.103709 10.832812 7.004652 8.928693 39 H 9.428014 7.387987 9.449281 5.000116 8.073215 40 H 7.128110 6.501683 7.550406 2.758966 5.623701 41 H 3.366856 5.163948 4.095592 3.167667 4.521622 42 H 3.386797 7.822829 4.648146 6.929943 6.061550 43 H 2.135389 7.906542 3.970788 6.557124 4.570455 44 H 2.817148 5.159666 2.705636 3.630497 2.567495 45 H 4.112115 4.598788 3.800772 2.535795 3.068463 46 H 4.260259 7.381422 6.168711 2.656011 3.061227 47 H 4.435383 8.581601 6.759709 3.899560 2.514257 48 H 3.079906 7.835952 5.637736 3.749971 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336719 0.000000 38 H 4.727135 2.458309 0.000000 39 H 6.290720 4.956592 4.301985 0.000000 40 H 4.746260 4.297259 4.956165 2.472957 0.000000 41 H 8.222484 8.794589 10.072354 7.344490 5.464454 42 H 11.094248 12.212369 13.882467 11.581745 9.514901 43 H 9.715202 11.120600 13.085355 11.535263 9.242371 44 H 5.988290 7.000928 8.947548 8.244550 6.076734 45 H 4.832474 5.444010 7.240878 6.600359 4.560024 46 H 5.819299 6.901144 8.477587 6.381425 4.040991 47 H 5.394033 7.007714 8.907890 7.553497 5.155292 48 H 6.714861 8.126442 9.937861 8.087084 5.700827 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519442 0.000000 44 H 4.469893 5.977601 4.533245 0.000000 45 H 4.538869 7.175534 6.084896 1.772509 0.000000 46 H 3.518077 6.438919 6.085547 4.762009 4.407724 47 H 4.912420 6.912918 6.010014 4.911735 4.850910 48 H 3.563378 5.175698 4.578538 4.426052 4.754462 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321899 0.0729804 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411580758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987045187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000141 0.000039 -0.000048 Rot= 1.000000 -0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3652 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 6 cycles NFock= 6 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 0.000000046 0.000001755 0.000001194 2 9 0.000000205 0.000001400 0.000001403 3 9 -0.000001423 0.000000171 -0.000000268 4 8 -0.000000396 0.000000469 -0.000001266 5 7 0.000000695 0.000000343 0.000001875 6 7 0.000001544 -0.000001856 0.000000889 7 7 0.000001202 -0.000000711 -0.000000397 8 7 -0.000000427 0.000000582 0.000000405 9 7 -0.000000656 -0.000003361 -0.000001528 10 6 -0.000000089 -0.000001266 -0.000000925 11 6 0.000002623 -0.000000367 -0.000000006 12 6 0.000002203 0.000000321 -0.000000261 13 6 0.000000229 0.000000275 0.000000571 14 6 0.000000371 0.000001151 -0.000000058 15 6 -0.000001476 0.000001168 0.000000365 16 6 -0.000000805 0.000000094 -0.000000075 17 6 0.000000575 0.000000559 0.000000493 18 6 -0.000000188 -0.000000128 0.000000780 19 6 0.000002240 -0.000002308 -0.000000716 20 6 -0.000000210 -0.000000310 -0.000000383 21 6 0.000000304 -0.000000530 -0.000001291 22 6 -0.000000632 -0.000001065 -0.000000818 23 6 -0.000000942 -0.000002013 -0.000000991 24 6 -0.000001004 -0.000001265 -0.000001937 25 6 -0.000001018 -0.000000658 -0.000000674 26 6 -0.000000341 0.000000676 -0.000000382 27 6 -0.000000648 0.000000134 -0.000000108 28 6 -0.000000512 0.000000519 -0.000000330 29 6 -0.000000289 0.000001029 0.000000421 30 6 0.000000080 0.000001329 0.000000902 31 6 -0.000000087 0.000000905 0.000000499 32 1 0.000001529 -0.000001904 -0.000000385 33 1 0.000001526 0.000000522 0.000000674 34 1 -0.000000340 -0.000000766 -0.000000128 35 1 -0.000000136 0.000001595 0.000000555 36 1 0.000000219 0.000000687 0.000000599 37 1 0.000000552 -0.000000328 -0.000000004 38 1 0.000000725 -0.000001508 -0.000000414 39 1 -0.000000653 -0.000002090 -0.000001293 40 1 -0.000000835 -0.000000782 -0.000000860 41 1 -0.000000784 -0.000000098 -0.000000250 42 1 -0.000000484 0.000001060 0.000000488 43 1 -0.000000092 0.000001845 0.000001259 44 1 0.000000629 0.000000737 0.000001015 45 1 0.000001033 0.000000077 0.000000734 46 1 -0.000001316 0.000000894 -0.000000129 47 1 -0.000001447 0.000001547 0.000000359 48 1 -0.000001304 0.000001472 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003361 RMS 0.000001008 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 0.000002108 RMS 0.000000360 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -4.78D-09 DEPred=-5.08D-09 R= 9.42D-01 Trust test= 9.42D-01 RLast= 9.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00148 0.00214 0.00279 0.00337 0.00416 Eigenvalues --- 0.00631 0.00919 0.01044 0.01159 0.01491 Eigenvalues --- 0.01719 0.01770 0.01827 0.01981 0.02067 Eigenvalues --- 0.02089 0.02124 0.02153 0.02162 0.02171 Eigenvalues --- 0.02201 0.02214 0.02232 0.02238 0.02252 Eigenvalues --- 0.02261 0.02277 0.02310 0.02340 0.02393 Eigenvalues --- 0.02503 0.02844 0.03103 0.03398 0.04169 Eigenvalues --- 0.04576 0.04873 0.05099 0.05300 0.05458 Eigenvalues --- 0.05623 0.05863 0.06475 0.06802 0.06956 Eigenvalues --- 0.07933 0.08281 0.08645 0.09048 0.11850 Eigenvalues --- 0.12593 0.14215 0.14451 0.15407 0.15473 Eigenvalues --- 0.15612 0.15839 0.15861 0.15993 0.16000 Eigenvalues --- 0.16007 0.16045 0.16094 0.16224 0.16785 Eigenvalues --- 0.17631 0.18590 0.19718 0.21581 0.21779 Eigenvalues --- 0.21970 0.22403 0.22548 0.22718 0.23240 Eigenvalues --- 0.23537 0.24146 0.24299 0.24952 0.24976 Eigenvalues --- 0.25287 0.25451 0.25492 0.25921 0.26983 Eigenvalues --- 0.28407 0.28738 0.29223 0.30514 0.31650 Eigenvalues --- 0.32530 0.33077 0.34128 0.34306 0.34568 Eigenvalues --- 0.34614 0.34742 0.34946 0.35156 0.35321 Eigenvalues --- 0.35499 0.35537 0.35562 0.35593 0.35712 Eigenvalues --- 0.35805 0.35883 0.36184 0.36508 0.37054 Eigenvalues --- 0.38715 0.39127 0.39293 0.40663 0.42164 Eigenvalues --- 0.43083 0.44252 0.45118 0.45874 0.45938 Eigenvalues --- 0.46157 0.46772 0.47279 0.47383 0.48003 Eigenvalues --- 0.48232 0.48718 0.49191 0.49364 0.51209 Eigenvalues --- 0.52494 0.53203 0.53511 0.55225 0.59565 Eigenvalues --- 0.60991 0.66767 1.27407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-7.03127193D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05404 0.01110 0.34153 0.09343 0.49989 Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90235 0.00000 0.00000 0.00000 0.00001 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00001 2.14496 A41 2.15356 0.00000 0.00000 0.00000 -0.00001 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09192 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08857 0.00000 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-3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.355364D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926225 6.673688 2 9 0 -2.014831 10.809371 2.836363 3 9 0 2.403548 9.481217 -0.007315 4 8 0 1.073322 8.394737 4.462048 5 7 0 1.118733 11.163828 5.087795 6 7 0 2.143246 10.900661 5.930129 7 7 0 2.713902 12.533213 4.472626 8 7 0 -0.509839 7.358282 6.485080 9 7 0 3.787399 4.284639 11.983384 10 6 0 3.070933 11.746343 5.522144 11 6 0 1.479638 12.132301 4.227396 12 6 0 -0.105592 10.394860 5.142203 13 6 0 -0.065295 9.168646 4.189082 14 6 0 -1.364276 8.316390 4.369069 15 6 0 -1.369616 7.100458 3.431411 16 6 0 -1.497272 7.857338 5.797626 17 6 0 -2.208359 7.236619 8.038624 18 6 0 -0.889753 7.008704 7.764421 19 6 0 2.997208 4.747622 11.271985 20 6 0 0.110847 6.432130 8.681620 21 6 0 -0.107487 6.402869 10.064230 22 6 0 0.833221 5.848439 10.917196 23 6 0 2.017878 5.319986 10.391902 24 6 0 2.251851 5.352249 9.013047 25 6 0 1.301857 5.905485 8.168711 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183258 9.331007 1.991460 28 6 0 1.306133 9.807514 0.696392 29 6 0 0.343033 10.607140 0.103590 30 6 0 -0.785387 10.935822 0.846443 31 6 0 -0.906449 10.458290 2.140038 32 1 0 4.037461 11.801956 6.002437 33 1 0 0.820426 12.508996 3.458597 34 1 0 0.916328 7.957450 5.317649 35 1 0 -2.220436 8.952055 4.132482 36 1 0 -2.756607 7.023040 8.943965 37 1 0 -1.010538 6.831361 10.484948 38 1 0 0.658938 5.831148 11.986850 39 1 0 3.171066 4.943636 8.609188 40 1 0 1.477158 5.927229 7.099636 41 1 0 1.959024 8.713481 2.423636 42 1 0 0.474324 10.962672 -0.911103 43 1 0 -1.570785 11.558108 0.434478 44 1 0 -0.944899 11.045776 4.894990 45 1 0 -0.214869 10.059247 6.173895 46 1 0 -0.487707 6.482565 3.612504 47 1 0 -2.263833 6.495553 3.598423 48 1 0 -1.362000 7.422329 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651717 4.243819 4.788020 0.000000 5 N 5.467727 3.874766 5.517433 2.839276 0.000000 6 N 5.980959 5.183563 6.110303 3.095101 1.352187 7 N 7.656854 5.292439 5.429629 4.451809 2.190482 8 N 2.553376 5.242915 7.426026 2.770072 4.368848 9 N 9.349628 12.645394 13.141398 8.990530 10.099217 10 C 7.258076 5.827206 6.012579 4.043207 2.083043 11 C 6.608465 3.987033 5.080810 3.766900 1.344796 12 C 4.095302 3.022237 5.800695 2.419285 1.446805 13 C 4.035225 2.884877 4.878794 1.403529 2.488043 14 C 2.848384 2.997893 5.891185 2.440629 3.845752 15 C 3.718426 3.811354 5.632905 2.950477 5.044449 16 C 1.733991 4.213246 7.179883 2.946273 4.275537 17 C 1.718385 6.313915 9.541753 4.990247 5.932951 18 C 2.539957 6.324288 8.795398 4.084167 5.335110 19 C 8.192655 11.533648 12.246712 7.961032 9.107171 20 C 3.986522 7.605641 9.489520 4.752155 6.026639 21 C 4.705035 8.677401 10.826705 6.061872 6.995374 22 C 6.079276 9.900611 11.619292 6.943358 7.894099 23 C 6.761466 10.172622 11.207510 6.746069 7.943078 24 C 6.292608 9.280957 9.921608 5.599755 7.103943 25 C 4.975591 7.967588 8.991495 4.470790 6.097192 26 C 5.263411 2.374592 3.622209 2.357377 2.980395 27 C 6.428860 3.623147 2.346651 2.644331 3.598706 28 C 7.598821 4.075782 1.343872 4.028685 4.599905 29 C 7.840700 3.615033 2.350686 4.942085 5.074831 30 C 6.919828 2.342500 3.607504 4.794216 4.654753 31 C 5.596004 1.355226 4.064711 3.683676 3.645328 32 H 8.055218 6.902137 6.646248 4.771589 3.124541 33 H 6.773029 3.363716 4.866853 4.242404 2.133717 34 H 4.137099 4.783505 5.734887 0.973612 3.220972 35 H 2.847018 2.274164 6.228897 3.356792 4.117598 36 H 2.454659 7.224218 10.620510 6.052891 6.858165 37 H 4.432944 8.679517 11.347479 6.562160 7.241086 38 H 6.778574 10.754680 12.658067 7.960298 8.731887 39 H 7.115233 9.727583 9.768461 5.788730 7.436603 40 H 4.914431 7.362390 7.999861 3.634357 5.621205 41 H 6.572388 4.511609 2.587768 2.245258 3.715916 42 H 8.874972 4.501433 2.594888 5.985302 6.036763 43 H 7.357883 2.554768 4.505994 5.763639 5.389093 44 H 4.133567 2.332078 6.139424 3.359861 2.075979 45 H 3.537309 3.865446 6.737772 2.713015 2.044066 46 H 4.210340 4.653574 5.518547 2.610544 5.164432 47 H 3.469070 4.387682 6.610596 3.935651 5.954223 48 H 4.613156 3.478445 4.914697 3.343572 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460412 6.420466 0.000000 9 N 9.116846 11.207268 7.625279 0.000000 10 C 1.319937 1.359456 5.744933 9.896363 0.000000 11 C 2.203772 1.320711 5.643262 11.272396 2.087475 12 C 2.435966 3.601449 3.344778 9.964534 3.472919 13 C 3.302843 4.373173 2.957473 9.972358 4.272880 14 C 4.627966 5.867185 2.474983 10.038554 5.724093 15 C 5.746766 6.875615 3.182858 10.375928 6.758246 16 C 4.746866 6.430663 1.302565 8.885692 6.005726 17 C 6.066912 8.062190 2.305054 7.760440 7.385202 18 C 5.264127 7.371732 1.379584 6.862648 6.569632 19 C 8.192958 10.340550 6.483006 1.159674 9.058047 20 C 5.627532 7.855873 2.463289 5.387986 6.854579 21 C 6.510508 8.763982 3.726260 4.831168 7.699715 22 C 7.218861 9.473946 4.871046 3.508475 8.300555 23 C 7.146122 9.356971 5.080084 2.595374 8.131515 24 C 6.348310 8.508534 4.247553 3.510072 7.330876 25 C 5.538137 7.718918 2.868357 4.832886 6.652035 26 C 4.004147 4.280313 4.423046 11.315670 4.599579 27 C 4.347240 4.330494 5.191420 11.492864 4.675777 28 C 5.411813 4.865305 6.542584 12.808396 5.491944 29 C 6.105364 5.330971 7.211511 13.891263 6.172515 30 C 5.867026 5.286387 6.683484 13.754275 6.114763 31 C 4.884784 4.780504 5.352265 12.531466 5.377479 32 H 2.098956 2.151016 6.376294 9.609595 1.080719 33 H 3.231882 2.148044 6.120381 12.211264 3.147164 34 H 3.246990 4.988281 1.938002 8.134164 4.363468 35 H 5.105909 6.106397 3.316771 10.932315 6.143109 36 H 6.937413 8.959986 3.347606 7.717573 8.244918 37 H 6.874003 9.084634 4.065376 5.634829 8.089801 38 H 8.036604 10.276386 5.828177 3.489838 9.088437 39 H 6.612103 8.655739 4.887883 3.492756 7.471057 40 H 5.152324 7.215937 2.524628 5.646797 6.236240 41 H 4.136808 4.399836 4.942385 10.693287 4.476086 42 H 7.042130 6.038779 8.286358 14.894308 6.981631 43 H 6.665466 5.967915 7.441367 14.662562 6.889508 44 H 3.260247 3.972114 4.039217 10.879014 4.124442 45 H 2.515572 4.194344 2.734786 9.116710 3.750675 46 H 5.640290 6.899308 3.003176 9.652930 6.634607 47 H 6.653132 7.873716 3.486200 10.574172 7.728597 48 H 6.077389 6.861576 4.185592 11.333112 6.940678 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761207 2.549914 1.563998 0.000000 15 C 5.837061 3.921435 2.559828 1.535487 0.000000 16 C 5.440856 2.967384 2.521409 1.506384 2.487597 17 C 7.217650 4.773402 4.810866 3.917144 4.684917 18 C 6.661516 4.353961 4.257714 3.669281 4.360465 19 C 10.318077 8.893417 8.893362 8.911167 9.277908 20 C 7.362448 5.317663 5.263311 4.931990 5.495737 21 C 8.331505 6.337376 6.493741 6.138073 6.787775 22 C 9.200989 7.409578 7.556364 7.334695 7.902975 23 C 9.203176 7.604130 7.591230 7.529403 7.943149 24 C 8.334738 6.780035 6.573027 6.590071 6.879383 25 C 7.371486 5.594206 5.324920 5.230489 5.568370 26 C 3.217759 2.512151 1.526223 2.538037 3.004367 27 C 3.596456 3.566525 2.532743 3.629380 3.683201 28 C 4.231161 4.701402 3.806290 4.779445 4.687015 29 C 4.541339 5.062998 4.350544 5.133883 5.128779 30 C 4.241786 4.382730 3.848984 4.427802 4.661910 31 C 3.585078 3.107795 2.563065 3.125047 3.627286 32 H 3.130872 4.459239 5.201460 6.632935 7.612538 33 H 1.080514 2.856853 3.532145 4.814543 5.835178 34 H 4.351476 2.648786 1.924641 2.495956 3.085104 35 H 4.879909 2.752052 2.166737 1.092269 2.154949 36 H 8.142256 5.731530 5.869898 4.953888 5.684891 37 H 8.570757 6.485550 6.781911 6.303524 7.067795 38 H 10.029317 8.262031 8.512849 8.264406 8.883789 39 H 8.587079 7.243777 6.918242 7.065650 7.216581 40 H 6.837593 5.127998 4.621393 4.608452 4.789202 41 H 3.895085 3.805296 2.724305 3.871268 3.833705 42 H 5.364966 6.107473 5.433378 6.185748 6.097068 43 H 4.901123 5.065829 4.698200 5.102195 5.375195 44 H 2.739452 1.090524 2.189892 2.811053 4.229419 45 H 3.310251 1.090397 2.180602 2.759725 4.196319 46 H 6.013988 4.218061 2.779551 2.168796 1.091947 47 H 6.795741 4.716551 3.511107 2.172221 1.092441 48 H 5.800292 4.242881 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702979 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035108 2.503618 3.719898 1.400049 22 C 5.973012 4.411851 3.775560 2.453673 2.420810 23 C 6.316787 5.203122 4.267288 1.435700 2.792614 24 C 5.538079 4.939010 3.764650 2.454370 2.420719 25 C 4.155346 3.756389 2.486705 3.720909 1.399619 26 C 3.866604 6.243163 5.750362 10.265582 6.752704 27 C 4.883016 7.242770 6.558775 10.508376 7.369653 28 C 6.138799 8.536365 7.912792 11.845058 8.751330 29 C 6.585604 8.990816 8.553176 12.888430 9.542914 30 C 5.873505 8.211968 7.955599 12.700148 9.081656 31 C 4.526806 6.845981 6.597999 11.456121 7.748364 32 H 6.799650 7.999915 7.096287 8.866448 7.171565 33 H 5.699184 7.612368 7.191525 11.226145 8.044363 34 H 2.462898 4.205589 3.185709 7.077229 3.780437 35 H 2.119923 4.266241 4.328776 9.791504 5.699084 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822916 2.753817 2.728975 4.585130 2.160759 38 H 6.860115 5.077916 4.649085 2.674428 3.403840 39 H 6.179637 5.875503 4.633400 2.675656 3.403792 40 H 3.777272 4.022343 2.685851 4.594618 2.150442 41 H 4.905382 7.146768 6.288543 9.751878 6.912501 42 H 7.650970 10.058722 9.631162 13.907531 10.615002 43 H 6.516476 8.769539 8.653840 13.590468 9.854892 44 H 3.359465 5.097886 4.953243 9.791476 6.061262 45 H 2.575760 3.926633 3.505859 8.032516 4.421623 46 H 2.772000 4.808304 4.204388 8.591991 5.104581 47 H 2.697882 4.501960 4.416668 9.466644 5.610884 48 H 3.440267 5.717016 5.413291 10.251247 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008379 9.046003 9.003605 7.910625 6.707484 27 C 8.683871 9.587469 9.346245 8.140950 7.064467 28 C 10.067090 10.970996 10.707352 9.482115 8.429792 29 C 10.820962 11.824534 11.687962 10.518359 9.384620 30 C 10.294407 11.398308 11.424171 10.348648 9.125596 31 C 8.937427 10.065569 10.151212 9.126048 7.870803 32 H 7.926468 8.358611 8.084680 7.338317 6.851616 33 H 9.043240 9.999694 10.059148 9.171690 8.125473 34 H 5.098525 5.984126 5.823888 4.714516 3.533801 35 H 6.793271 8.061612 8.386629 7.535241 6.162733 36 H 2.942354 4.261478 5.271871 5.280243 4.280313 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245487 9.034183 8.660977 7.402969 6.428265 42 H 11.899086 12.891581 12.727151 11.537989 10.426072 43 H 11.020429 12.176492 12.285884 11.256868 10.001129 44 H 6.998492 8.151134 8.472234 7.719705 6.495210 45 H 5.339975 6.428709 6.725870 6.025057 4.851132 46 H 6.463412 7.450201 7.320504 6.160248 4.928954 47 H 6.816530 7.973390 8.115809 7.142597 5.826651 48 H 7.844929 8.947022 8.939317 7.825661 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571960 5.508176 6.292222 7.062066 7.112970 33 H 3.039461 3.519055 3.894058 3.886004 3.446282 34 H 3.197160 3.608523 4.993065 5.876728 5.635443 35 H 2.757147 4.038900 4.997521 5.053974 4.097896 36 H 7.296658 8.317846 9.606331 10.030242 9.206814 37 H 8.305379 9.121419 10.490008 11.129297 10.478457 38 H 10.017193 10.603383 11.987693 12.811001 12.339062 39 H 8.138867 8.185030 9.473522 10.602747 10.574498 40 H 5.903042 6.145367 7.489151 8.493083 8.325115 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987477 4.922262 4.980831 4.053180 45 H 3.461189 4.469659 5.690330 6.120461 5.429146 46 H 3.332302 3.678794 4.772510 5.478570 5.250829 47 H 4.011279 4.743897 5.668820 5.992892 5.429105 48 H 2.669407 3.205988 3.958334 4.274004 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416059 0.000000 33 H 2.987656 4.161771 0.000000 34 H 4.435530 4.999064 4.917503 0.000000 35 H 2.822258 7.126005 4.727874 3.497591 0.000000 36 H 7.843306 8.811923 8.542841 5.245354 5.211424 37 H 9.099613 8.383437 9.217243 5.628665 6.805513 38 H 10.991841 9.103745 10.832859 7.004688 8.928714 39 H 9.428013 7.387986 9.449273 5.000115 8.073202 40 H 7.128093 6.501647 7.550372 2.758950 5.623679 41 H 3.366856 5.163952 4.095544 3.167665 4.521610 42 H 3.386798 7.822875 4.648137 6.929940 6.061524 43 H 2.135387 7.906583 3.970815 6.557120 4.570427 44 H 2.817158 5.159667 2.705663 3.630504 2.567505 45 H 4.112119 4.598777 3.800783 2.535806 3.068475 46 H 4.260268 7.381386 6.168693 2.655959 3.061226 47 H 4.435387 8.581579 6.759711 3.899525 2.514260 48 H 3.079919 7.835941 5.637737 3.749933 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727125 2.458310 0.000000 39 H 6.290732 4.956591 4.301984 0.000000 40 H 4.746274 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794624 10.072394 7.344510 5.464464 42 H 11.094232 12.212392 13.882500 11.581759 9.514899 43 H 9.715162 11.120610 13.085375 11.535262 9.242353 44 H 5.988229 7.000945 8.947576 8.244546 6.076705 45 H 4.832418 5.444034 7.240912 6.600354 4.559991 46 H 5.819321 6.901123 8.477547 6.381362 4.040939 47 H 5.394060 7.007691 8.907846 7.553432 5.155240 48 H 6.714876 8.126434 9.937837 8.087031 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977610 4.533253 0.000000 45 H 4.538869 7.175539 6.084900 1.772507 0.000000 46 H 3.518080 6.438935 6.085560 4.762005 4.407700 47 H 4.912417 6.912921 6.010019 4.911741 4.850899 48 H 3.563364 5.175704 4.578554 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413199144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988663296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000090 0.000016 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1821. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1364 256. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2595 484. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000000020 0.000001296 0.000000793 2 9 0.000000264 0.000001650 0.000001069 3 9 -0.000001111 0.000000107 -0.000000358 4 8 -0.000000374 -0.000000223 -0.000000178 5 7 0.000001089 -0.000000219 0.000000132 6 7 0.000001277 -0.000000831 0.000000028 7 7 0.000001439 -0.000000895 0.000000148 8 7 -0.000000350 0.000000291 0.000000071 9 7 -0.000000388 -0.000002741 -0.000001946 10 6 0.000001637 -0.000001418 -0.000000151 11 6 0.000001480 -0.000000337 0.000000513 12 6 0.000000728 0.000000171 0.000000398 13 6 -0.000000092 0.000000609 0.000000124 14 6 -0.000000365 0.000000944 0.000000530 15 6 -0.000001123 0.000001148 0.000000243 16 6 0.000000049 0.000000780 0.000000310 17 6 0.000000127 0.000000662 0.000000388 18 6 -0.000000083 0.000000121 0.000000039 19 6 0.000000035 -0.000002540 -0.000001267 20 6 -0.000000030 -0.000000558 -0.000000273 21 6 0.000000396 -0.000000789 -0.000000369 22 6 0.000000314 -0.000001217 -0.000000839 23 6 -0.000000269 -0.000001662 -0.000001150 24 6 -0.000000588 -0.000001595 -0.000001054 25 6 -0.000000568 -0.000000920 -0.000000611 26 6 -0.000000212 0.000000701 0.000000489 27 6 -0.000000562 0.000000245 -0.000000019 28 6 -0.000000704 0.000000418 -0.000000070 29 6 -0.000000490 0.000001088 0.000000453 30 6 -0.000000107 0.000001386 0.000000721 31 6 0.000000148 0.000001165 0.000000751 32 1 0.000001718 -0.000001817 -0.000000390 33 1 0.000001320 0.000000109 0.000000636 34 1 -0.000000188 -0.000000193 -0.000000334 35 1 -0.000000233 0.000001482 0.000000791 36 1 0.000000219 0.000000801 0.000000523 37 1 0.000000565 -0.000000294 0.000000081 38 1 0.000000516 -0.000001391 -0.000000600 39 1 -0.000000838 -0.000001966 -0.000001477 40 1 -0.000000766 -0.000000888 -0.000000861 41 1 -0.000000737 -0.000000185 -0.000000449 42 1 -0.000000619 0.000001158 0.000000442 43 1 0.000000061 0.000001874 0.000001073 44 1 0.000000990 0.000000787 0.000000745 45 1 0.000000988 0.000000023 0.000000532 46 1 -0.000001598 0.000000791 -0.000000181 47 1 -0.000001561 0.000001500 0.000000335 48 1 -0.000001384 0.000001372 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002741 RMS 0.000000897 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 0.000000062 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -3.17D-10 DEPred=-1.36D-10 R= 2.34D+00 Trust test= 2.34D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00074 0.00256 0.00335 0.00361 Eigenvalues --- 0.00603 0.00816 0.01178 0.01306 0.01487 Eigenvalues --- 0.01677 0.01801 0.01893 0.01997 0.02034 Eigenvalues --- 0.02084 0.02119 0.02138 0.02146 0.02154 Eigenvalues --- 0.02183 0.02217 0.02222 0.02238 0.02241 Eigenvalues --- 0.02253 0.02256 0.02291 0.02331 0.02369 Eigenvalues --- 0.02544 0.02820 0.03016 0.03336 0.04288 Eigenvalues --- 0.04830 0.04921 0.05046 0.05438 0.05509 Eigenvalues --- 0.05707 0.05789 0.06441 0.06898 0.07274 Eigenvalues --- 0.07952 0.08356 0.09035 0.09220 0.11378 Eigenvalues --- 0.12823 0.14029 0.14429 0.14815 0.15406 Eigenvalues --- 0.15718 0.15826 0.15843 0.15976 0.16008 Eigenvalues --- 0.16013 0.16028 0.16114 0.16525 0.16747 Eigenvalues --- 0.17253 0.17988 0.19839 0.21121 0.21684 Eigenvalues --- 0.22136 0.22203 0.22602 0.22720 0.23249 Eigenvalues --- 0.23555 0.24112 0.24212 0.24790 0.24941 Eigenvalues --- 0.25152 0.25352 0.25764 0.26407 0.27024 Eigenvalues --- 0.27664 0.28719 0.29127 0.29149 0.31390 Eigenvalues --- 0.32102 0.33018 0.33432 0.34275 0.34399 Eigenvalues --- 0.34558 0.34608 0.34668 0.35241 0.35328 Eigenvalues --- 0.35392 0.35499 0.35548 0.35599 0.35719 Eigenvalues --- 0.35889 0.35918 0.36002 0.36328 0.36632 Eigenvalues --- 0.37375 0.38877 0.39137 0.42039 0.42200 Eigenvalues --- 0.42729 0.43822 0.45379 0.45512 0.45749 Eigenvalues --- 0.46098 0.46998 0.47245 0.47429 0.47699 Eigenvalues --- 0.48285 0.48590 0.48883 0.49677 0.50978 Eigenvalues --- 0.52698 0.53247 0.54096 0.55147 0.59283 Eigenvalues --- 0.60862 0.65431 1.25576 Eigenvalue 1 is 8.90D-05 Eigenvector: D63 D64 D65 D67 D66 1 -0.32024 -0.30440 -0.29663 -0.29612 -0.28079 D68 D75 D73 D76 D74 1 -0.28028 0.25802 0.25467 0.23427 0.23091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.74170803D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.54463 -0.00712 0.01587 1.33554 0.20034 Iteration 1 RMS(Cart)= 0.00011612 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 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00001 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00001 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93589 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00002 0.00001 2.88416 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 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-3.13975 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000608 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-4.322387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992157 7.926021 6.673599 2 9 0 -2.014845 10.809395 2.836411 3 9 0 2.403499 9.481311 -0.007351 4 8 0 1.073304 8.394686 4.461996 5 7 0 1.118769 11.163744 5.087862 6 7 0 2.143268 10.900522 5.930194 7 7 0 2.714003 12.533057 4.472703 8 7 0 -0.509852 7.358277 6.485052 9 7 0 3.787450 4.284900 11.983472 10 6 0 3.070995 11.746164 5.522214 11 6 0 1.479718 12.132207 4.227471 12 6 0 -0.105573 10.394802 5.142238 13 6 0 -0.065305 9.168617 4.189068 14 6 0 -1.364296 8.316368 4.369035 15 6 0 -1.369633 7.100462 3.431337 16 6 0 -1.497307 7.857272 5.797578 17 6 0 -2.208406 7.236451 8.038548 18 6 0 -0.889776 7.008647 7.764375 19 6 0 2.997250 4.747831 11.272043 20 6 0 0.110842 6.432140 8.681597 21 6 0 -0.107457 6.403016 10.064216 22 6 0 0.833265 5.848652 10.917208 23 6 0 2.017901 5.320128 10.391926 24 6 0 2.251836 5.352255 9.013059 25 6 0 1.301827 5.905427 8.168700 26 6 0 0.057807 9.654035 2.747336 27 6 0 1.183225 9.331037 1.991431 28 6 0 1.306095 9.807591 0.696378 29 6 0 0.342998 10.607251 0.103615 30 6 0 -0.785414 10.935914 0.846489 31 6 0 -0.906472 10.458332 2.140064 32 1 0 4.037529 11.801720 6.002503 33 1 0 0.820529 12.508941 3.458672 34 1 0 0.916315 7.957393 5.317594 35 1 0 -2.220454 8.952040 4.132467 36 1 0 -2.756659 7.022802 8.943868 37 1 0 -1.010487 6.831570 10.484915 38 1 0 0.659018 5.831469 11.986870 39 1 0 3.171033 4.943584 8.609213 40 1 0 1.477097 5.927068 7.099617 41 1 0 1.958987 8.713491 2.423583 42 1 0 0.474285 10.962820 -0.911066 43 1 0 -1.570811 11.558223 0.434555 44 1 0 -0.944875 11.045737 4.895058 45 1 0 -0.214856 10.059155 6.173917 46 1 0 -0.487712 6.482580 3.612410 47 1 0 -2.263838 6.495539 3.598334 48 1 0 -1.362024 7.422360 2.387588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898264 0.000000 3 F 8.727378 5.419646 0.000000 4 O 4.651753 4.243820 4.788030 0.000000 5 N 5.467827 3.874807 5.517456 2.839272 0.000000 6 N 5.981045 5.183599 6.110346 3.095100 1.352186 7 N 7.656957 5.292491 5.429591 4.451756 2.190482 8 N 2.553374 5.242880 7.426048 2.770069 4.368767 9 N 9.349629 12.645330 13.141455 8.990524 10.098999 10 C 7.258167 5.827249 6.012587 4.043172 2.083041 11 C 6.608571 3.987086 5.080782 3.766861 1.344797 12 C 4.095402 3.022258 5.800705 2.419286 1.446804 13 C 4.035270 2.884880 4.878802 1.403528 2.488051 14 C 2.848389 2.997888 5.891191 2.440628 3.845761 15 C 3.718386 3.811353 5.632898 2.950459 5.044451 16 C 1.733988 4.213239 7.179903 2.946292 4.275548 17 C 1.718388 6.313923 9.541780 4.990276 5.932982 18 C 2.539955 6.324262 8.795422 4.084176 5.335054 19 C 8.192654 11.533583 12.246759 7.961021 9.106960 20 C 3.986520 7.605597 9.489549 4.752152 6.026519 21 C 4.705031 8.677296 10.826692 6.061832 6.995159 22 C 6.079270 9.900503 11.619287 6.943318 7.893858 23 C 6.761458 10.172556 11.207546 6.746054 7.942882 24 C 6.292599 9.280943 9.921688 5.599776 7.103831 25 C 4.975583 7.967591 8.991576 4.470826 6.097128 26 C 5.263445 2.374590 3.622210 2.357382 2.980424 27 C 6.428887 3.623146 2.346653 2.644339 3.598730 28 C 7.598845 4.075781 1.343872 4.028694 4.599933 29 C 7.840724 3.615033 2.350685 4.942092 5.074863 30 C 6.919855 2.342498 3.607504 4.794222 4.654790 31 C 5.596036 1.355225 4.064711 3.683682 3.645370 32 H 8.055302 6.902179 6.646254 4.771549 3.124538 33 H 6.773144 3.363779 4.866792 4.242364 2.133720 34 H 4.137135 4.783501 5.734901 0.973611 3.220940 35 H 2.847032 2.274160 6.228898 3.356795 4.117624 36 H 2.454666 7.224237 10.620538 6.052922 6.858216 37 H 4.432941 8.679368 11.347426 6.562093 7.240831 38 H 6.778575 10.754542 12.658037 7.960242 8.731600 39 H 7.115226 9.727605 9.768585 5.788781 7.436537 40 H 4.914421 7.362452 7.999991 3.634451 5.621239 41 H 6.572410 4.511605 2.587775 2.245261 3.715925 42 H 8.874994 4.501432 2.594887 5.985309 6.036794 43 H 7.357907 2.554765 4.505995 5.763644 5.389130 44 H 4.133667 2.332106 6.139435 3.359861 2.075988 45 H 3.537420 3.865457 6.737786 2.713022 2.044062 46 H 4.210302 4.653561 5.518528 2.610500 5.164401 47 H 3.469003 4.387696 6.610586 3.935630 5.954231 48 H 4.613122 3.478451 4.914690 3.343562 5.238681 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460316 6.420369 0.000000 9 N 9.116576 11.206964 7.625292 0.000000 10 C 1.319937 1.359455 5.744830 9.896040 0.000000 11 C 2.203772 1.320711 5.643179 11.272151 2.087474 12 C 2.435963 3.601447 3.344708 9.964387 3.472916 13 C 3.302849 4.373153 2.957448 9.972319 4.272869 14 C 4.627967 5.867175 2.474982 10.038568 5.724083 15 C 5.746757 6.875581 3.182902 10.376025 6.758216 16 C 4.746867 6.430661 1.302568 8.885706 6.005721 17 C 6.066931 8.062221 2.305054 7.760436 7.385223 18 C 5.264054 7.371664 1.379583 6.862653 6.569555 19 C 8.192695 10.340262 6.483015 1.159677 9.057739 20 C 5.627381 7.855726 2.463291 5.387992 6.854419 21 C 6.510258 8.763736 3.726239 4.831175 7.699452 22 C 7.218574 9.473653 4.871030 3.508482 8.300243 23 C 7.145878 9.356715 5.080084 2.595384 8.131239 24 C 6.348158 8.508370 4.247572 3.510087 7.330695 25 C 5.538042 7.718816 2.868384 4.832899 6.651921 26 C 4.004180 4.280308 4.423038 11.315655 4.599592 27 C 4.347277 4.330465 5.191428 11.492883 4.675782 28 C 5.411856 4.865285 6.542595 12.808424 5.491961 29 C 6.105408 5.330978 7.211514 13.891270 6.172544 30 C 5.867068 5.286417 6.683473 13.754252 6.114801 31 C 4.884826 4.780536 5.352248 12.531433 5.377516 32 H 2.098954 2.151015 6.376183 9.609220 1.080718 33 H 3.231883 2.148042 6.120312 12.211047 3.147162 34 H 3.246952 4.988209 1.938002 8.134159 4.363404 35 H 5.105925 6.106416 3.316759 10.932309 6.143122 36 H 6.937451 8.960043 3.347605 7.717554 8.244963 37 H 6.873720 9.084353 4.065336 5.634838 8.089507 38 H 8.036269 10.276038 5.828156 3.489838 9.088070 39 H 6.612001 8.655617 4.887916 3.492772 7.470921 40 H 5.152337 7.215934 2.524682 5.646811 6.236232 41 H 4.136833 4.399776 4.942398 10.693323 4.476068 42 H 7.042175 6.038787 8.286363 14.894320 6.981663 43 H 6.665508 5.967962 7.441350 14.662526 6.889554 44 H 3.260249 3.972140 4.039144 10.878852 4.124456 45 H 2.515562 4.194346 2.734697 9.116545 3.750671 46 H 5.640247 6.899229 3.003233 9.653056 6.634535 47 H 6.653122 7.873694 3.486248 10.574287 7.728572 48 H 6.077396 6.861554 4.185632 11.333213 6.940664 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342370 1.553603 0.000000 14 C 4.761207 2.549924 1.563999 0.000000 15 C 5.837045 3.921441 2.559822 1.535491 0.000000 16 C 5.440863 2.967399 2.521421 1.506386 2.487601 17 C 7.217687 4.773437 4.810888 3.917150 4.684914 18 C 6.661461 4.353920 4.257704 3.669283 4.360494 19 C 10.317844 8.893273 8.893320 8.911176 9.277996 20 C 7.362325 5.317574 5.263284 4.931991 5.495788 21 C 8.331287 6.337210 6.493666 6.138049 6.787827 22 C 9.200736 7.409398 7.556287 7.334675 7.903040 23 C 9.202965 7.603992 7.591184 7.529404 7.943222 24 C 8.334612 6.779964 6.573025 6.590093 6.879454 25 C 7.371412 5.594170 5.324935 5.230516 5.568430 26 C 3.217758 2.512167 1.526230 2.538038 3.004360 27 C 3.596434 3.566536 2.532749 3.629383 3.683189 28 C 4.231147 4.701414 3.806299 4.779450 4.687011 29 C 4.541345 5.063010 4.350552 5.133888 5.128783 30 C 4.241813 4.382744 3.848990 4.427805 4.661914 31 C 3.585112 3.107816 2.563072 3.125048 3.627284 32 H 3.130871 4.459234 5.201445 6.632918 7.612497 33 H 1.080514 2.856858 3.532130 4.814550 5.835169 34 H 4.351421 2.648767 1.924634 2.495959 3.085102 35 H 4.879935 2.752076 2.166743 1.092268 2.154952 36 H 8.142316 5.731582 5.869926 4.953896 5.684881 37 H 8.570500 6.485344 6.781803 6.303474 7.067832 38 H 10.029014 8.261816 8.512751 8.264377 8.883857 39 H 8.586997 7.243745 6.918271 7.065691 7.216660 40 H 6.837615 5.128043 4.621466 4.608508 4.789259 41 H 3.895040 3.805299 2.724305 3.871266 3.833685 42 H 5.364973 6.107484 5.433386 6.185754 6.097073 43 H 4.901163 5.065841 4.698205 5.102196 5.375203 44 H 2.739479 1.090524 2.189896 2.811062 4.229432 45 H 3.310254 1.090396 2.180608 2.759731 4.196322 46 H 6.013931 4.218042 2.779524 2.168792 1.091948 47 H 6.795738 4.716566 3.511105 2.172228 1.092439 48 H 5.800287 4.242897 2.824221 2.173796 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431671 0.000000 18 C 2.226555 1.365962 0.000000 19 C 7.735595 6.614195 5.702981 0.000000 20 C 3.596486 2.537586 1.474752 4.228316 0.000000 21 C 4.717069 3.035117 2.503613 3.719905 1.400049 22 C 5.973000 4.411851 3.775554 2.453681 2.420808 23 C 6.316789 5.203110 4.267283 1.435707 2.792610 24 C 5.538095 4.938990 3.764647 2.454380 2.420717 25 C 4.155366 3.756368 2.486704 3.720917 1.399620 26 C 3.866616 6.243185 5.750363 10.265563 6.752694 27 C 4.883032 7.242795 6.558789 10.508388 7.369663 28 C 6.138816 8.536389 7.912807 11.845078 8.751344 29 C 6.585616 8.990836 8.553183 12.888431 9.542915 30 C 5.873510 8.211982 7.955593 12.700122 9.081640 31 C 4.526810 6.845996 6.597990 11.456086 7.748342 32 H 6.799638 7.999929 7.096201 8.866092 7.171388 33 H 5.699199 7.612415 7.191484 11.225939 8.044259 34 H 2.462922 4.205619 3.185721 7.077220 3.780436 35 H 2.119918 4.266247 4.328768 9.791494 5.699072 36 H 3.490193 1.079737 2.208315 6.610852 2.939427 37 H 4.822881 2.753843 2.728967 4.585139 2.160759 38 H 6.860098 5.077927 4.649083 2.674431 3.403841 39 H 6.179666 5.875480 4.633401 2.675665 3.403793 40 H 3.777310 4.022314 2.685853 4.594627 2.150444 41 H 4.905398 7.146793 6.288561 9.751907 6.912520 42 H 7.650981 10.058740 9.631169 13.907537 10.615005 43 H 6.516476 8.769547 8.653826 13.590429 9.854866 44 H 3.359469 5.097912 4.953192 9.791318 6.061163 45 H 2.575772 3.926672 3.505805 8.032352 4.421513 46 H 2.772007 4.808306 4.204428 8.592107 5.104652 47 H 2.697881 4.501946 4.416698 9.466749 5.610943 48 H 3.440274 5.717016 5.413318 10.251337 6.539451 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407735 1.399508 0.000000 24 C 2.788421 2.425807 1.398940 0.000000 25 C 2.413847 2.788740 2.407918 1.386167 0.000000 26 C 8.008318 9.045943 9.003581 7.910648 6.707520 27 C 8.683837 9.587438 9.346250 8.141001 7.064526 28 C 10.067058 10.970968 10.707364 9.482174 8.429858 29 C 10.820909 11.824484 11.687956 10.518405 9.384674 30 C 10.294332 11.398234 11.424141 10.348671 9.125631 31 C 8.937348 10.065489 10.151173 9.126060 7.870830 32 H 7.926186 8.358269 8.084366 7.338102 6.851477 33 H 9.043046 9.999468 10.058963 9.171587 8.125417 34 H 5.098491 5.984092 5.823873 4.714533 3.533835 35 H 6.793226 8.061571 8.386612 7.535251 6.162750 36 H 2.942377 4.261484 5.271849 5.280202 4.280271 37 H 1.084486 2.133641 3.385888 3.872658 3.401380 38 H 2.147266 1.083898 2.156822 3.407385 3.872609 39 H 3.872399 3.407514 2.156285 1.083987 2.147819 40 H 3.395023 3.872295 3.391186 2.142869 1.083571 41 H 8.245469 9.034169 8.660997 7.403030 6.428332 42 H 11.899035 12.891534 12.727150 11.538040 10.426130 43 H 11.020342 12.176403 12.285842 11.256882 10.001157 44 H 6.998308 8.150936 8.472084 7.719626 6.495167 45 H 5.339786 6.428507 6.725711 6.024965 4.851076 46 H 6.463492 7.450297 7.320603 6.160338 4.929030 47 H 6.816610 7.973482 8.115896 7.142664 5.826701 48 H 7.844974 8.947081 8.939390 7.825738 6.543580 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405874 1.385411 0.000000 29 C 2.824751 2.428694 1.385056 0.000000 30 C 2.442838 2.786048 2.381188 1.390394 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384225 32 H 5.571969 5.508178 6.292237 7.062095 7.113007 33 H 3.039446 3.519008 3.894013 3.885984 3.446297 34 H 3.197164 3.608532 4.993075 5.876736 5.635446 35 H 2.757147 4.038899 4.997522 5.053975 4.097896 36 H 7.296686 8.317874 9.606358 10.030266 9.206835 37 H 8.305280 9.121347 10.489933 11.129199 10.478337 38 H 10.017108 10.603329 11.987638 12.810922 12.338956 39 H 8.138927 8.185119 9.473623 10.602835 10.574563 40 H 5.903136 6.145481 7.489271 8.493194 8.325209 41 H 2.145675 1.081631 2.146290 3.402940 3.867574 42 H 3.907720 3.404379 2.147169 1.083163 2.162537 43 H 3.409881 3.868970 3.377847 2.162529 1.083423 44 H 2.748621 3.987488 4.922275 4.980845 4.053197 45 H 3.461203 4.469673 5.690344 6.120472 5.429156 46 H 3.332277 3.678765 4.772492 5.478561 5.250822 47 H 4.011276 4.743884 5.668815 5.992899 5.429118 48 H 2.669403 3.205976 3.958330 4.274011 3.879759 31 32 33 34 35 31 C 0.000000 32 H 6.416094 0.000000 33 H 2.987683 4.161770 0.000000 34 H 4.435532 4.998992 4.917454 0.000000 35 H 2.822257 7.126013 4.727908 3.497595 0.000000 36 H 7.843329 8.811962 8.542913 5.245385 5.211435 37 H 9.099491 8.383130 9.217008 5.628609 6.805439 38 H 10.991733 9.103344 10.832584 7.004641 8.928660 39 H 9.428063 7.387813 9.449210 5.000155 8.073234 40 H 7.128178 6.501615 7.550405 2.759040 5.623728 41 H 3.366854 5.163929 4.095478 3.167673 4.521605 42 H 3.386797 7.822909 4.648117 6.929949 6.061524 43 H 2.135385 7.906631 3.970851 6.557122 4.570424 44 H 2.817181 5.159680 2.705702 3.630487 2.567531 45 H 4.112133 4.598771 3.800793 2.535792 3.068492 46 H 4.260254 7.381300 6.168643 2.655940 3.061223 47 H 4.435395 8.581539 6.759721 3.899519 2.514275 48 H 3.079923 7.835916 5.637736 3.749937 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.336773 0.000000 38 H 4.727154 2.458316 0.000000 39 H 6.290681 4.956597 4.301991 0.000000 40 H 4.746218 4.297259 4.956172 2.472962 0.000000 41 H 8.222522 8.794570 10.072360 7.344608 5.464583 42 H 11.094254 12.212295 13.882422 11.581855 9.515013 43 H 9.715179 11.120474 13.085253 11.535318 9.242440 44 H 5.988275 7.000714 8.947338 8.244509 6.076743 45 H 4.832477 5.443807 7.240677 6.600301 4.560018 46 H 5.819314 6.901189 8.477649 6.381455 4.041000 47 H 5.394035 7.007767 8.907952 7.553496 5.155263 48 H 6.714869 8.126457 9.937895 8.087123 5.700853 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950576 2.519448 0.000000 44 H 4.469897 5.977623 4.533269 0.000000 45 H 4.538878 7.175549 6.084907 1.772499 0.000000 46 H 3.518040 6.438930 6.085558 4.761994 4.407681 47 H 4.912393 6.912930 6.010038 4.911768 4.850908 48 H 3.563345 5.175713 4.578569 4.426091 4.754468 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321908 0.0729812 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419647480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4995111929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000214 -0.000022 0.000002 Rot= 1.000000 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3674 3673. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000001110 0.000001573 0.000001936 2 9 -0.000000152 0.000001970 0.000001327 3 9 -0.000000800 -0.000000116 -0.000000349 4 8 -0.000000077 -0.000000282 -0.000001036 5 7 -0.000001270 -0.000000378 -0.000002154 6 7 0.000002029 -0.000001096 -0.000000277 7 7 0.000000885 -0.000000085 0.000000295 8 7 -0.000001613 -0.000000039 -0.000001044 9 7 -0.000004451 -0.000000161 -0.000005836 10 6 0.000002732 -0.000002179 0.000000594 11 6 0.000002280 -0.000000672 -0.000000011 12 6 -0.000001152 -0.000001459 0.000000148 13 6 -0.000000815 0.000003103 -0.000000648 14 6 -0.000001827 -0.000000225 -0.000000210 15 6 0.000000691 0.000001384 0.000001049 16 6 0.000005443 -0.000000042 0.000001177 17 6 -0.000000381 0.000001297 -0.000000949 18 6 0.000000156 0.000000258 -0.000000604 19 6 0.000000377 -0.000003150 -0.000000882 20 6 -0.000000046 -0.000000531 -0.000000553 21 6 0.000000526 -0.000000996 -0.000001540 22 6 0.000005004 -0.000003252 -0.000000892 23 6 0.000000027 -0.000001938 0.000001555 24 6 0.000000537 -0.000002632 0.000001827 25 6 -0.000001401 -0.000000281 -0.000000064 26 6 -0.000000259 0.000000359 0.000002953 27 6 -0.000000692 0.000000924 0.000000013 28 6 -0.000001187 0.000000297 0.000001032 29 6 -0.000001078 0.000000833 0.000000960 30 6 -0.000000025 0.000001268 -0.000000587 31 6 0.000000957 0.000001156 0.000002804 32 1 0.000001767 -0.000001372 -0.000000044 33 1 0.000000927 -0.000000213 0.000000793 34 1 0.000000061 -0.000000382 0.000000851 35 1 -0.000000141 0.000002215 0.000000075 36 1 -0.000000092 0.000001044 0.000000602 37 1 0.000000222 -0.000000191 -0.000000028 38 1 0.000000446 -0.000001528 -0.000001660 39 1 -0.000001764 -0.000001356 -0.000001172 40 1 -0.000000959 -0.000000633 -0.000001091 41 1 -0.000000233 -0.000000397 -0.000000687 42 1 -0.000000551 0.000001324 0.000000296 43 1 0.000000306 0.000001819 0.000000947 44 1 0.000001733 0.000001948 -0.000000464 45 1 0.000001260 -0.000000935 0.000000546 46 1 -0.000002475 0.000000553 -0.000000556 47 1 -0.000002315 0.000001338 0.000000759 48 1 -0.000001501 0.000001860 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005836 RMS 0.000001497 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 0.000006478 RMS 0.000000916 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 6.63D-10 DEPred=-4.32D-11 R=-1.53D+01 Trust test=-1.53D+01 RLast= 4.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00042 0.00172 0.00264 0.00352 0.00407 Eigenvalues --- 0.00732 0.00820 0.00868 0.01305 0.01416 Eigenvalues --- 0.01571 0.01778 0.01867 0.01935 0.02029 Eigenvalues --- 0.02072 0.02109 0.02141 0.02153 0.02158 Eigenvalues --- 0.02188 0.02216 0.02221 0.02234 0.02238 Eigenvalues --- 0.02251 0.02259 0.02281 0.02299 0.02357 Eigenvalues --- 0.02458 0.02583 0.03011 0.03397 0.04003 Eigenvalues --- 0.04748 0.04955 0.05140 0.05301 0.05436 Eigenvalues --- 0.05591 0.05835 0.06437 0.06657 0.07357 Eigenvalues --- 0.07872 0.08299 0.08774 0.09030 0.11782 Eigenvalues --- 0.12602 0.13993 0.14546 0.14844 0.15465 Eigenvalues --- 0.15662 0.15817 0.15869 0.15984 0.16012 Eigenvalues --- 0.16015 0.16040 0.16072 0.16670 0.17235 Eigenvalues --- 0.17629 0.17932 0.19405 0.21043 0.21444 Eigenvalues --- 0.21798 0.21957 0.22572 0.22831 0.23084 Eigenvalues --- 0.23296 0.24097 0.24339 0.24850 0.25015 Eigenvalues --- 0.25157 0.25452 0.25559 0.26284 0.26801 Eigenvalues --- 0.28149 0.28442 0.29168 0.30307 0.31685 Eigenvalues --- 0.32052 0.32564 0.34009 0.34271 0.34428 Eigenvalues --- 0.34541 0.34697 0.34939 0.35267 0.35304 Eigenvalues --- 0.35490 0.35519 0.35536 0.35590 0.35648 Eigenvalues --- 0.35809 0.35886 0.36120 0.36278 0.36940 Eigenvalues --- 0.38379 0.38823 0.39363 0.40463 0.41738 Eigenvalues --- 0.42872 0.43614 0.44522 0.45138 0.45867 Eigenvalues --- 0.46260 0.46477 0.47071 0.47280 0.47530 Eigenvalues --- 0.48140 0.48531 0.48819 0.49040 0.50377 Eigenvalues --- 0.52420 0.53015 0.53110 0.55203 0.59486 Eigenvalues --- 0.60489 0.66390 1.23396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-3.87101265D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04346 0.43647 0.03582 0.00628 0.47797 Iteration 1 RMS(Cart)= 0.00011636 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 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 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0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-6.518359D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926231 6.673686 2 9 0 -2.014828 10.809371 2.836367 3 9 0 2.403545 9.481222 -0.007321 4 8 0 1.073332 8.394741 4.462045 5 7 0 1.118729 11.163833 5.087794 6 7 0 2.143249 10.900666 5.930120 7 7 0 2.713887 12.533231 4.472625 8 7 0 -0.509833 7.358281 6.485081 9 7 0 3.787385 4.284625 11.983390 10 6 0 3.070929 11.746356 5.522134 11 6 0 1.479623 12.132315 4.227401 12 6 0 -0.105590 10.394856 5.142204 13 6 0 -0.065289 9.168645 4.189080 14 6 0 -1.364268 8.316385 4.369067 15 6 0 -1.369607 7.100450 3.431412 16 6 0 -1.497264 7.857337 5.797625 17 6 0 -2.208355 7.236626 8.038623 18 6 0 -0.889750 7.008705 7.764421 19 6 0 2.997197 4.747610 11.271989 20 6 0 0.110848 6.432129 8.681621 21 6 0 -0.107481 6.402884 10.064232 22 6 0 0.833223 5.848452 10.917199 23 6 0 2.017871 5.319978 10.391905 24 6 0 2.251838 5.352224 9.013049 25 6 0 1.301849 5.905465 8.168712 26 6 0 0.057833 9.654021 2.747343 27 6 0 1.183260 9.331010 1.991457 28 6 0 1.306132 9.807518 0.696389 29 6 0 0.343030 10.607144 0.103589 30 6 0 -0.785389 10.935823 0.846444 31 6 0 -0.906448 10.458290 2.140039 32 1 0 4.037461 11.801972 6.002422 33 1 0 0.820406 12.509012 3.458608 34 1 0 0.916341 7.957454 5.317646 35 1 0 -2.220430 8.952047 4.132479 36 1 0 -2.756605 7.023050 8.943964 37 1 0 -1.010525 6.831392 10.484949 38 1 0 0.658944 5.831174 11.986854 39 1 0 3.171046 4.943594 8.609190 40 1 0 1.477146 5.927195 7.099636 41 1 0 1.959028 8.713485 2.423631 42 1 0 0.474318 10.962676 -0.911104 43 1 0 -1.570788 11.558109 0.434481 44 1 0 -0.944906 11.045766 4.895000 45 1 0 -0.214856 10.059235 6.173895 46 1 0 -0.487697 6.482560 3.612505 47 1 0 -2.263821 6.495543 3.598428 48 1 0 -1.361994 7.422317 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727354 5.419646 0.000000 4 O 4.651720 4.243819 4.788020 0.000000 5 N 5.467719 3.874758 5.517438 2.839277 0.000000 6 N 5.980957 5.183556 6.110302 3.095098 1.352188 7 N 7.656845 5.292427 5.429640 4.451813 2.190482 8 N 2.553377 5.242914 7.426031 2.770078 4.368850 9 N 9.349626 12.645395 13.141414 8.990538 10.099231 10 C 7.258072 5.827196 6.012579 4.043205 2.083043 11 C 6.608453 3.987022 5.080827 3.766907 1.344796 12 C 4.095292 3.022234 5.800698 2.419284 1.446805 13 C 4.035222 2.884877 4.878793 1.403530 2.488044 14 C 2.848383 2.997896 5.891182 2.440630 3.845751 15 C 3.718427 3.811362 5.632906 2.950481 5.044452 16 C 1.733992 4.213244 7.179883 2.946276 4.275535 17 C 1.718385 6.313908 9.541753 4.990252 5.932946 18 C 2.539957 6.324285 8.795402 4.084174 5.335112 19 C 8.192653 11.533649 12.246727 7.961040 9.107185 20 C 3.986522 7.605639 9.489528 4.752162 6.026645 21 C 4.705034 8.677392 10.826707 6.061873 6.995367 22 C 6.079275 9.900605 11.619297 6.943361 7.894097 23 C 6.761464 10.172623 11.207524 6.746078 7.943091 24 C 6.292606 9.280964 9.921628 5.599770 7.103968 25 C 4.975590 7.967594 8.991512 4.470806 6.097215 26 C 5.263407 2.374592 3.622209 2.357377 2.980393 27 C 6.428857 3.623147 2.346651 2.644331 3.598709 28 C 7.598817 4.075781 1.343872 4.028684 4.599907 29 C 7.840694 3.615033 2.350686 4.942085 5.074831 30 C 6.919820 2.342499 3.607504 4.794216 4.654750 31 C 5.595996 1.355226 4.064710 3.683676 3.645324 32 H 8.055218 6.902128 6.646245 4.771588 3.124542 33 H 6.773014 3.363706 4.866878 4.242414 2.133717 34 H 4.137105 4.783506 5.734886 0.973612 3.220972 35 H 2.847014 2.274166 6.228893 3.356794 4.117597 36 H 2.454659 7.224209 10.620511 6.052895 6.858159 37 H 4.432944 8.679502 11.347476 6.562156 7.241068 38 H 6.778573 10.754670 12.658069 7.960298 8.731878 39 H 7.115232 9.727596 9.768489 5.788750 7.436640 40 H 4.914431 7.362404 7.999885 3.634383 5.621241 41 H 6.572388 4.511610 2.587768 2.245258 3.715921 42 H 8.874966 4.501432 2.594888 5.985302 6.036763 43 H 7.357874 2.554767 4.505993 5.763639 5.389089 44 H 4.133543 2.332078 6.139436 3.359861 2.075981 45 H 3.537304 3.865449 6.737771 2.713005 2.044065 46 H 4.210344 4.653581 5.518549 2.610548 5.164436 47 H 3.469071 4.387693 6.610598 3.935654 5.954225 48 H 4.613156 3.478458 4.914700 3.343578 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420472 0.000000 9 N 9.116867 11.207297 7.625276 0.000000 10 C 1.319937 1.359457 5.744939 9.896391 0.000000 11 C 2.203772 1.320710 5.643266 11.272416 2.087475 12 C 2.435967 3.601449 3.344775 9.964537 3.472920 13 C 3.302842 4.373175 2.957475 9.972363 4.272879 14 C 4.627966 5.867185 2.474983 10.038552 5.724093 15 C 5.746768 6.875620 3.182857 10.375922 6.758248 16 C 4.746867 6.430661 1.302564 8.885689 6.005727 17 C 6.066913 8.062186 2.305054 7.760438 7.385204 18 C 5.264134 7.371738 1.379583 6.862646 6.569640 19 C 8.192978 10.340576 6.483004 1.159674 9.058074 20 C 5.627543 7.855884 2.463288 5.387985 6.854593 21 C 6.510507 8.763980 3.726257 4.831167 7.699716 22 C 7.218864 9.473949 4.871042 3.508474 8.300562 23 C 7.146140 9.356994 5.080082 2.595373 8.131539 24 C 6.348342 8.508572 4.247554 3.510071 7.330915 25 C 5.538167 7.718951 2.868358 4.832885 6.652070 26 C 4.004143 4.280312 4.423048 11.315676 4.599574 27 C 4.347237 4.330500 5.191424 11.492875 4.675775 28 C 5.411810 4.865310 6.542587 12.808409 5.491941 29 C 6.105359 5.330970 7.211513 13.891274 6.172509 30 C 5.867020 5.286381 6.683485 13.754282 6.114755 31 C 4.884779 4.780498 5.352266 12.531471 5.377472 32 H 2.098956 2.151015 6.376302 9.609632 1.080719 33 H 3.231882 2.148043 6.120384 12.211282 3.147164 34 H 3.246987 4.988283 1.938010 8.134169 4.363467 35 H 5.105911 6.106395 3.316771 10.932313 6.143109 36 H 6.937415 8.959981 3.347606 7.717570 8.244919 37 H 6.873991 9.084617 4.065372 5.634828 8.089788 38 H 8.036600 10.276381 5.828173 3.489838 9.088435 39 H 6.612147 8.655793 4.887885 3.492755 7.471111 40 H 5.152367 7.215985 2.524633 5.646795 6.236289 41 H 4.136807 4.399847 4.942391 10.693300 4.476087 42 H 7.042125 6.038778 8.286361 14.894319 6.981625 43 H 6.665460 5.967907 7.441367 14.662568 6.889499 44 H 3.260250 3.972118 4.039207 10.879011 4.124446 45 H 2.515569 4.194343 2.734776 9.116704 3.750673 46 H 5.640291 6.899316 3.003177 9.652925 6.634610 47 H 6.653132 7.873721 3.486196 10.574159 7.728599 48 H 6.077393 6.861585 4.185593 11.333109 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342388 1.553597 0.000000 14 C 4.761208 2.549912 1.563997 0.000000 15 C 5.837069 3.921435 2.559831 1.535488 0.000000 16 C 5.440854 2.967378 2.521408 1.506384 2.487597 17 C 7.217643 4.773393 4.810865 3.917143 4.684916 18 C 6.661518 4.353957 4.257716 3.669281 4.360463 19 C 10.318096 8.893421 8.893367 8.911165 9.277902 20 C 7.362455 5.317661 5.263314 4.931988 5.495734 21 C 8.331498 6.337365 6.493737 6.138070 6.787772 22 C 9.200987 7.409570 7.556362 7.334691 7.902972 23 C 9.203192 7.604132 7.591234 7.529402 7.943144 24 C 8.334769 6.780047 6.573038 6.590071 6.879377 25 C 7.371513 5.594218 5.324931 5.230490 5.568364 26 C 3.217764 2.512152 1.526222 2.538037 3.004373 27 C 3.596469 3.566527 2.532742 3.629379 3.683205 28 C 4.231174 4.701404 3.806290 4.779443 4.687018 29 C 4.541345 5.063000 4.350544 5.133882 5.128784 30 C 4.241785 4.382730 3.848983 4.427802 4.661915 31 C 3.585076 3.107795 2.563064 3.125047 3.627292 32 H 3.130872 4.459240 5.201459 6.632936 7.612541 33 H 1.080514 2.856855 3.532151 4.814546 5.835189 34 H 4.351480 2.648783 1.924641 2.495959 3.085108 35 H 4.879908 2.752052 2.166737 1.092270 2.154949 36 H 8.142246 5.731521 5.869896 4.953887 5.684890 37 H 8.570737 6.485531 6.781902 6.303519 7.067794 38 H 10.029307 8.262018 8.512844 8.264402 8.883786 39 H 8.587123 7.243797 6.918258 7.065652 7.216574 40 H 6.837635 5.128020 4.621412 4.608456 4.789195 41 H 3.895102 3.805299 2.724305 3.871266 3.833707 42 H 5.364973 6.107475 5.433378 6.185747 6.097073 43 H 4.901119 5.065829 4.698199 5.102195 5.375202 44 H 2.739455 1.090525 2.189893 2.811048 4.229418 45 H 3.310250 1.090397 2.180599 2.759724 4.196316 46 H 6.013998 4.218062 2.779554 2.168796 1.091947 47 H 6.795747 4.716550 3.511109 2.172222 1.092441 48 H 5.800305 4.242886 2.824224 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735583 6.614199 5.702977 0.000000 20 C 3.596481 2.537590 1.474752 4.228312 0.000000 21 C 4.717082 3.035109 2.503616 3.719898 1.400048 22 C 5.973009 4.411851 3.775558 2.453673 2.420809 23 C 6.316785 5.203120 4.267286 1.435699 2.792613 24 C 5.538078 4.939008 3.764649 2.454369 2.420719 25 C 4.155345 3.756387 2.486704 3.720908 1.399619 26 C 3.866604 6.243161 5.750364 10.265589 6.752707 27 C 4.883015 7.242770 6.558779 10.508386 7.369659 28 C 6.138798 8.536364 7.912795 11.845069 8.751336 29 C 6.585603 8.990813 8.553178 12.888440 9.542918 30 C 5.873503 8.211963 7.955599 12.700154 9.081657 31 C 4.526804 6.845975 6.597998 11.456125 7.748365 32 H 6.799652 7.999920 7.096299 8.866482 7.171584 33 H 5.699182 7.612358 7.191525 11.226161 8.044367 34 H 2.462903 4.205596 3.185717 7.077235 3.780445 35 H 2.119922 4.266237 4.328774 9.791502 5.699082 36 H 3.490189 1.079737 2.208319 6.610867 2.939438 37 H 4.822913 2.753819 2.728975 4.585130 2.160759 38 H 6.860111 5.077915 4.649083 2.674429 3.403839 39 H 6.179637 5.875500 4.633399 2.675655 3.403791 40 H 3.777274 4.022341 2.685852 4.594617 2.150443 41 H 4.905383 7.146771 6.288549 9.751892 6.912510 42 H 7.650968 10.058718 9.631163 13.907541 10.615005 43 H 6.516474 8.769532 8.653838 13.590473 9.854892 44 H 3.359451 5.097864 4.953229 9.791472 6.061251 45 H 2.575754 3.926624 3.505851 8.032509 4.421614 46 H 2.772001 4.808306 4.204389 8.591987 5.104580 47 H 2.697881 4.501957 4.416662 9.466632 5.610876 48 H 3.440268 5.717015 5.413290 10.251244 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008376 9.046001 9.003611 7.910637 6.707496 27 C 8.683871 9.587471 9.346254 8.140967 7.064482 28 C 10.067090 10.970998 10.707362 9.482132 8.429807 29 C 10.820959 11.824534 11.687970 10.518374 9.384633 30 C 10.294401 11.398305 11.424176 10.348660 9.125606 31 C 8.937421 10.065565 10.151215 9.126058 7.870813 32 H 7.926474 8.358623 8.084711 7.338363 6.851656 33 H 9.043231 9.999690 10.059162 9.171718 8.125497 34 H 5.098526 5.984129 5.823895 4.714528 3.533816 35 H 6.793267 8.061608 8.386628 7.535242 6.162734 36 H 2.942356 4.261479 5.271869 5.280240 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391184 2.142869 1.083571 41 H 8.245490 9.034188 8.660989 7.402988 6.428283 42 H 11.899083 12.891581 12.727160 11.538005 10.426086 43 H 11.020422 12.176487 12.285888 11.256878 10.001138 44 H 6.998470 8.151116 8.472228 7.719709 6.495213 45 H 5.339958 6.428694 6.725863 6.025058 4.851134 46 H 6.463412 7.450201 7.320501 6.160243 4.928949 47 H 6.816524 7.973382 8.115797 7.142582 5.826637 48 H 7.844928 8.947020 8.939315 7.825658 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571954 5.508171 6.292216 7.062058 7.112960 33 H 3.039472 3.519075 3.894079 3.886018 3.446288 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757146 4.038898 4.997517 5.053971 4.097894 36 H 7.296655 8.317846 9.606330 10.030238 9.206808 37 H 8.305370 9.121414 10.490002 11.129288 10.478446 38 H 10.017188 10.603382 11.987692 12.810998 12.339055 39 H 8.138886 8.185053 9.473546 10.602769 10.574517 40 H 5.903062 6.145390 7.489174 8.493104 8.325133 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748613 3.987486 4.922272 4.980842 4.053189 45 H 3.461187 4.469656 5.690328 6.120462 5.429148 46 H 3.332307 3.678798 4.772514 5.478575 5.250834 47 H 4.011285 4.743901 5.668825 5.992899 5.429113 48 H 2.669417 3.205994 3.958340 4.274012 3.879759 31 32 33 34 35 31 C 0.000000 32 H 6.416051 0.000000 33 H 2.987659 4.161771 0.000000 34 H 4.435530 4.999062 4.917510 0.000000 35 H 2.822257 7.126005 4.727873 3.497594 0.000000 36 H 7.843299 8.811929 8.542828 5.245361 5.211420 37 H 9.099601 8.383429 9.217220 5.628663 6.805507 38 H 10.991834 9.103749 10.832847 7.004688 8.928709 39 H 9.428029 7.388048 9.449314 5.000131 8.073205 40 H 7.128110 6.501700 7.550411 2.758975 5.623683 41 H 3.366856 5.163950 4.095566 3.167665 4.521608 42 H 3.386797 7.822867 4.648152 6.929940 6.061520 43 H 2.135387 7.906573 3.970815 6.557120 4.570425 44 H 2.817165 5.159671 2.705667 3.630501 2.567501 45 H 4.112121 4.598775 3.800783 2.535794 3.068480 46 H 4.260274 7.381388 6.168706 2.655963 3.061225 47 H 4.435395 8.581581 6.759720 3.899529 2.514260 48 H 3.079930 7.835945 5.637754 3.749938 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727126 2.458309 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746271 4.297258 4.956165 2.472958 0.000000 41 H 8.222499 8.794621 10.072396 7.344535 5.464489 42 H 11.094227 12.212383 13.882497 11.581782 9.514920 43 H 9.715154 11.120596 13.085366 11.535279 9.242369 44 H 5.988205 7.000913 8.947552 8.244560 6.076720 45 H 4.832410 5.444011 7.240892 6.600362 4.560003 46 H 5.819324 6.901125 8.477548 6.381354 4.040931 47 H 5.394057 7.007690 8.907841 7.553414 5.155222 48 H 6.714875 8.126433 9.937835 8.087028 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469903 5.977621 4.533261 0.000000 45 H 4.538865 7.175540 6.084903 1.772509 0.000000 46 H 3.518082 6.438940 6.085566 4.762004 4.407694 47 H 4.912420 6.912928 6.010027 4.911738 4.850896 48 H 3.563368 5.175712 4.578565 4.426074 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5409472623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4984937000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000212 0.000026 -0.000008 Rot= 1.000000 0.000000 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2269 264. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2262 856. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000349 0.000001249 0.000000659 2 9 0.000000170 0.000001537 0.000001131 3 9 -0.000001122 0.000000152 -0.000000284 4 8 -0.000000871 -0.000000275 -0.000000214 5 7 0.000001007 -0.000000146 0.000000735 6 7 0.000001070 -0.000001091 -0.000000425 7 7 0.000001818 -0.000000703 0.000000304 8 7 -0.000000169 -0.000000138 -0.000000293 9 7 0.000000494 -0.000003271 -0.000001169 10 6 0.000001352 -0.000001072 -0.000000019 11 6 0.000001454 -0.000000666 -0.000000190 12 6 0.000001146 0.000000014 0.000001151 13 6 0.000000305 0.000000516 0.000000083 14 6 -0.000000905 0.000001133 0.000000390 15 6 -0.000000991 0.000001179 0.000000197 16 6 -0.000000529 0.000000933 0.000000128 17 6 -0.000000069 0.000000437 0.000000554 18 6 0.000000036 0.000000694 0.000000189 19 6 -0.000000750 -0.000002123 -0.000001808 20 6 -0.000000117 -0.000000677 -0.000000387 21 6 0.000000204 -0.000000595 -0.000000033 22 6 0.000000426 -0.000001444 -0.000000483 23 6 -0.000000183 -0.000001626 -0.000001238 24 6 -0.000000359 -0.000001644 -0.000000915 25 6 -0.000000685 -0.000001006 -0.000000937 26 6 -0.000000251 0.000000498 0.000000309 27 6 -0.000000795 0.000000429 -0.000000044 28 6 -0.000000550 0.000000423 -0.000000313 29 6 -0.000000450 0.000000857 0.000000554 30 6 -0.000000237 0.000001463 0.000000668 31 6 0.000000297 0.000001316 0.000000774 32 1 0.000001633 -0.000001939 -0.000000428 33 1 0.000001178 0.000000131 0.000000607 34 1 -0.000000231 -0.000000227 -0.000000363 35 1 0.000000079 0.000001421 0.000000789 36 1 0.000000254 0.000000759 0.000000568 37 1 0.000000574 -0.000000310 -0.000000055 38 1 0.000000580 -0.000001387 -0.000000670 39 1 -0.000000873 -0.000001917 -0.000001444 40 1 -0.000000862 -0.000000768 -0.000000882 41 1 -0.000000716 -0.000000231 -0.000000427 42 1 -0.000000569 0.000001178 0.000000408 43 1 0.000000083 0.000001873 0.000001116 44 1 0.000001317 0.000000854 0.000000722 45 1 0.000000699 0.000000316 0.000000405 46 1 -0.000001434 0.000000671 -0.000000136 47 1 -0.000001436 0.000001703 0.000000361 48 1 -0.000001369 0.000001521 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000000917 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 0.000000996 RMS 0.000000138 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -5.22D-10 DEPred=-6.52D-10 R= 8.00D-01 Trust test= 8.00D-01 RLast= 4.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00237 0.00330 0.00357 0.00429 Eigenvalues --- 0.00502 0.00810 0.01041 0.01286 0.01498 Eigenvalues --- 0.01788 0.01863 0.01961 0.02014 0.02068 Eigenvalues --- 0.02117 0.02133 0.02153 0.02164 0.02191 Eigenvalues --- 0.02209 0.02222 0.02232 0.02242 0.02253 Eigenvalues --- 0.02264 0.02283 0.02312 0.02324 0.02388 Eigenvalues --- 0.02660 0.02771 0.03011 0.03772 0.04761 Eigenvalues --- 0.04866 0.05013 0.05358 0.05478 0.05620 Eigenvalues --- 0.05786 0.05915 0.06514 0.06603 0.07244 Eigenvalues --- 0.07785 0.08131 0.08865 0.09453 0.11864 Eigenvalues --- 0.12889 0.14065 0.14602 0.15227 0.15648 Eigenvalues --- 0.15690 0.15735 0.15888 0.15949 0.15997 Eigenvalues --- 0.16010 0.16030 0.16059 0.16232 0.16831 Eigenvalues --- 0.17275 0.18182 0.20213 0.21538 0.21577 Eigenvalues --- 0.21860 0.22355 0.22503 0.22710 0.23010 Eigenvalues --- 0.23129 0.24097 0.24531 0.24916 0.25044 Eigenvalues --- 0.25368 0.25491 0.26373 0.26488 0.27068 Eigenvalues --- 0.28014 0.28636 0.29426 0.30416 0.31570 Eigenvalues --- 0.32784 0.33914 0.34184 0.34330 0.34518 Eigenvalues --- 0.34580 0.34677 0.34846 0.34854 0.35399 Eigenvalues --- 0.35485 0.35521 0.35549 0.35592 0.35632 Eigenvalues --- 0.35783 0.35965 0.36135 0.36366 0.37178 Eigenvalues --- 0.38153 0.38874 0.39940 0.40414 0.42452 Eigenvalues --- 0.43264 0.43904 0.44731 0.45498 0.46006 Eigenvalues --- 0.46041 0.47033 0.47103 0.47813 0.48079 Eigenvalues --- 0.48134 0.48923 0.49059 0.49344 0.51350 Eigenvalues --- 0.53018 0.53433 0.53621 0.55246 0.59449 Eigenvalues --- 0.60873 0.66364 1.25816 Eigenvalue 1 is 7.87D-06 Eigenvector: D13 D65 D63 D67 D16 1 0.31410 -0.30181 -0.29689 -0.27647 0.21587 D14 D15 D12 D9 D5 1 0.19816 0.19699 0.19294 -0.18263 -0.16819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-9.63329830D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37281 0.04539 0.56681 0.01598 -0.00099 Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00001 0.00001 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00001 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 -0.00001 -0.00001 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 -0.00001 3.10758 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.841750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926234 6.673682 2 9 0 -2.014848 10.809336 2.836361 3 9 0 2.403572 9.481282 -0.007299 4 8 0 1.073326 8.394723 4.462041 5 7 0 1.118719 11.163822 5.087805 6 7 0 2.143251 10.900640 5.930113 7 7 0 2.713881 12.533210 4.472620 8 7 0 -0.509839 7.358258 6.485067 9 7 0 3.787400 4.284660 11.983397 10 6 0 3.070932 11.746325 5.522120 11 6 0 1.479612 12.132300 4.227408 12 6 0 -0.105594 10.394836 5.142212 13 6 0 -0.065292 9.168633 4.189078 14 6 0 -1.364273 8.316374 4.369058 15 6 0 -1.369612 7.100446 3.431396 16 6 0 -1.497270 7.857318 5.797613 17 6 0 -2.208354 7.236634 8.038620 18 6 0 -0.889752 7.008700 7.764414 19 6 0 2.997203 4.747631 11.271996 20 6 0 0.110846 6.432128 8.681617 21 6 0 -0.107468 6.402917 10.064231 22 6 0 0.833240 5.848494 10.917202 23 6 0 2.017874 5.319992 10.391909 24 6 0 2.251825 5.352201 9.013049 25 6 0 1.301835 5.905435 8.168709 26 6 0 0.057832 9.654019 2.747345 27 6 0 1.183271 9.331031 1.991466 28 6 0 1.306148 9.807554 0.696404 29 6 0 0.343040 10.607174 0.103604 30 6 0 -0.785391 10.935829 0.846452 31 6 0 -0.906454 10.458281 2.140041 32 1 0 4.037471 11.801930 6.002395 33 1 0 0.820385 12.509012 3.458631 34 1 0 0.916346 7.957447 5.317649 35 1 0 -2.220432 8.952040 4.132474 36 1 0 -2.756600 7.023073 8.943966 37 1 0 -1.010501 6.831447 10.484948 38 1 0 0.658973 5.831246 11.986859 39 1 0 3.171023 4.943548 8.609190 40 1 0 1.477119 5.927138 7.099630 41 1 0 1.959043 8.713512 2.423640 42 1 0 0.474334 10.962719 -0.911084 43 1 0 -1.570795 11.558108 0.434489 44 1 0 -0.944911 11.045745 4.895010 45 1 0 -0.214861 10.059211 6.173901 46 1 0 -0.487708 6.482547 3.612490 47 1 0 -2.263833 6.495545 3.598399 48 1 0 -1.361988 7.422322 2.387641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898194 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651713 4.243820 4.788024 0.000000 5 N 5.467698 3.874778 5.517416 2.839287 0.000000 6 N 5.980945 5.183573 6.110255 3.095092 1.352188 7 N 7.656826 5.292444 5.429570 4.451809 2.190483 8 N 2.553378 5.242904 7.426036 2.770073 4.368851 9 N 9.349632 12.645385 13.141411 8.990529 10.099204 10 C 7.258058 5.827213 6.012509 4.043196 2.083044 11 C 6.608431 3.987042 5.080782 3.766909 1.344796 12 C 4.095272 3.022253 5.800686 2.419284 1.446804 13 C 4.035213 2.884878 4.878794 1.403530 2.488046 14 C 2.848382 2.997877 5.891195 2.440630 3.845752 15 C 3.718438 3.811334 5.632932 2.950479 5.044453 16 C 1.733992 4.213230 7.179891 2.946272 4.275535 17 C 1.718385 6.313885 9.541757 4.990242 5.932920 18 C 2.539958 6.324269 8.795406 4.084164 5.335094 19 C 8.192657 11.533640 12.246728 7.961035 9.107164 20 C 3.986523 7.605626 9.489531 4.752154 6.026626 21 C 4.705035 8.677369 10.826697 6.061856 6.995324 22 C 6.079277 9.900583 11.619287 6.943344 7.894053 23 C 6.761468 10.172613 11.207526 6.746071 7.943069 24 C 6.292609 9.280964 9.921644 5.599775 7.103972 25 C 4.975592 7.967594 8.991530 4.470812 6.097223 26 C 5.263400 2.374592 3.622209 2.357379 2.980393 27 C 6.428859 3.623147 2.346651 2.644334 3.598696 28 C 7.598819 4.075782 1.343872 4.028687 4.599891 29 C 7.840691 3.615033 2.350686 4.942087 5.074820 30 C 6.919811 2.342500 3.607503 4.794219 4.654749 31 C 5.595983 1.355226 4.064710 3.683678 3.645329 32 H 8.055207 6.902143 6.646161 4.771573 3.124543 33 H 6.772987 3.363727 4.866857 4.242427 2.133717 34 H 4.137108 4.783509 5.734893 0.973611 3.220967 35 H 2.847010 2.274142 6.228903 3.356793 4.117593 36 H 2.454658 7.224183 10.620514 6.052884 6.858125 37 H 4.432945 8.679470 11.347457 6.562132 7.241008 38 H 6.778575 10.754641 12.658050 7.960275 8.731820 39 H 7.115234 9.727604 9.768516 5.788764 7.436660 40 H 4.914432 7.362415 7.999919 3.634405 5.621277 41 H 6.572394 4.511610 2.587768 2.245262 3.715903 42 H 8.874965 4.501433 2.594887 5.985304 6.036749 43 H 7.357861 2.554767 4.505993 5.763641 5.389091 44 H 4.133516 2.332100 6.139423 3.359860 2.075977 45 H 3.537283 3.865464 6.737761 2.713008 2.044066 46 H 4.210350 4.653561 5.518586 2.610551 5.164445 47 H 3.469091 4.387652 6.610624 3.935655 5.954226 48 H 4.613166 3.478425 4.914722 3.343569 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460418 6.420470 0.000000 9 N 9.116834 11.207265 7.625281 0.000000 10 C 1.319937 1.359457 5.744938 9.896356 0.000000 11 C 2.203771 1.320711 5.643263 11.272387 2.087476 12 C 2.435965 3.601449 3.344769 9.964510 3.472919 13 C 3.302834 4.373166 2.957472 9.972354 4.272868 14 C 4.627964 5.867178 2.474982 10.038557 5.724086 15 C 5.746762 6.875608 3.182858 10.375941 6.758236 16 C 4.746868 6.430658 1.302564 8.885694 6.005726 17 C 6.066895 8.062163 2.305054 7.760444 7.385184 18 C 5.264120 7.371722 1.379584 6.862650 6.569626 19 C 8.192952 10.340552 6.483009 1.159675 9.058048 20 C 5.627526 7.855867 2.463290 5.387989 6.854576 21 C 6.510466 8.763937 3.726257 4.831170 7.699675 22 C 7.218820 9.473904 4.871044 3.508477 8.300517 23 C 7.146116 9.356971 5.080087 2.595375 8.131515 24 C 6.348343 8.508576 4.247558 3.510072 7.330917 25 C 5.538173 7.718960 2.868363 4.832887 6.652077 26 C 4.004129 4.280294 4.423045 11.315668 4.599554 27 C 4.347204 4.330456 5.191426 11.492870 4.675728 28 C 5.411774 4.865257 6.542589 12.808403 5.491888 29 C 6.105333 5.330929 7.211513 13.891266 6.172469 30 C 5.867009 5.286362 6.683481 13.754273 6.114736 31 C 4.884775 4.780490 5.352260 12.531461 5.377464 32 H 2.098956 2.151016 6.376301 9.609593 1.080719 33 H 3.231882 2.148043 6.120382 12.211257 3.147164 34 H 3.246967 4.988268 1.938013 8.134157 4.363445 35 H 5.105906 6.106384 3.316770 10.932314 6.143100 36 H 6.937390 8.959950 3.347607 7.717577 8.244894 37 H 6.873936 9.084558 4.065371 5.634832 8.089733 38 H 8.036542 10.276319 5.828173 3.489842 9.088374 39 H 6.612164 8.655816 4.887890 3.492754 7.471131 40 H 5.152400 7.216020 2.524638 5.646797 6.236322 41 H 4.136764 4.399794 4.942396 10.693296 4.476028 42 H 7.042096 6.038732 8.286361 14.894312 6.981581 43 H 6.665455 5.967896 7.441361 14.662558 6.889488 44 H 3.260251 3.972118 4.039199 10.878983 4.124448 45 H 2.515577 4.194348 2.734773 9.116676 3.750681 46 H 5.640289 6.899312 3.003174 9.652945 6.634603 47 H 6.653130 7.873709 3.486204 10.574196 7.728591 48 H 6.077376 6.861561 4.185590 11.333122 6.940658 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553597 0.000000 14 C 4.761202 2.549911 1.563998 0.000000 15 C 5.837060 3.921434 2.559830 1.535487 0.000000 16 C 5.440850 2.967374 2.521406 1.506383 2.487597 17 C 7.217616 4.773366 4.810853 3.917141 4.684929 18 C 6.661500 4.353937 4.257706 3.669280 4.360473 19 C 10.318074 8.893398 8.893360 8.911170 9.277921 20 C 7.362436 5.317640 5.263306 4.931990 5.495746 21 C 8.331456 6.337325 6.493718 6.138067 6.787787 22 C 9.200943 7.409531 7.556344 7.334690 7.902989 23 C 9.203170 7.604109 7.591227 7.529406 7.943161 24 C 8.334772 6.780042 6.573042 6.590079 6.879391 25 C 7.371520 5.594217 5.324937 5.230497 5.568376 26 C 3.217752 2.512152 1.526222 2.538037 3.004373 27 C 3.596438 3.566519 2.532743 3.629388 3.683221 28 C 4.231138 4.701396 3.806290 4.779452 4.687036 29 C 4.541318 5.062996 4.350544 5.133886 5.128793 30 C 4.241774 4.382733 3.848984 4.427799 4.661911 31 C 3.585074 3.107802 2.563064 3.125041 3.627281 32 H 3.130872 4.459239 5.201446 6.632928 7.612525 33 H 1.080514 2.856855 3.532154 4.814543 5.835188 34 H 4.351471 2.648774 1.924645 2.495972 3.085126 35 H 4.879897 2.752049 2.166736 1.092269 2.154950 36 H 8.142213 5.731488 5.869883 4.953886 5.684906 37 H 8.570678 6.485478 6.781875 6.303512 7.067809 38 H 10.029248 8.261967 8.512819 8.264398 8.883804 39 H 8.587144 7.243804 6.918270 7.065662 7.216586 40 H 6.837668 5.128040 4.621432 4.608469 4.789203 41 H 3.895067 3.805286 2.724305 3.871279 3.833731 42 H 5.364942 6.107471 5.433378 6.185752 6.097083 43 H 4.901114 5.065834 4.698199 5.102189 5.375191 44 H 2.739454 1.090525 2.189890 2.811042 4.229412 45 H 3.310252 1.090397 2.180601 2.759726 4.196317 46 H 6.013999 4.218064 2.779558 2.168797 1.091947 47 H 6.795738 4.716548 3.511108 2.172220 1.092441 48 H 5.800287 4.242879 2.824216 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735587 6.614203 5.702980 0.000000 20 C 3.596482 2.537591 1.474752 4.228315 0.000000 21 C 4.717082 3.035112 2.503618 3.719899 1.400048 22 C 5.973009 4.411854 3.775560 2.453673 2.420810 23 C 6.316788 5.203123 4.267289 1.435700 2.792615 24 C 5.538082 4.939008 3.764650 2.454371 2.420719 25 C 4.155349 3.756386 2.486705 3.720910 1.399619 26 C 3.866602 6.243152 5.750357 10.265584 6.752701 27 C 4.883020 7.242769 6.558778 10.508385 7.369658 28 C 6.138803 8.536363 7.912795 11.845068 8.751336 29 C 6.585604 8.990808 8.553174 12.888437 9.542915 30 C 5.873500 8.211952 7.955591 12.700149 9.081650 31 C 4.526798 6.845962 6.597988 11.456119 7.748356 32 H 6.799651 7.999904 7.096287 8.866453 7.171568 33 H 5.699177 7.612328 7.191506 11.226141 8.044349 34 H 2.462911 4.205592 3.185713 7.077226 3.780437 35 H 2.119922 4.266233 4.328772 9.791504 5.699080 36 H 3.490188 1.079737 2.208319 6.610870 2.939438 37 H 4.822910 2.753824 2.728975 4.585130 2.160759 38 H 6.860110 5.077920 4.649085 2.674428 3.403840 39 H 6.179642 5.875499 4.633400 2.675656 3.403791 40 H 3.777279 4.022337 2.685851 4.594620 2.150442 41 H 4.905391 7.146773 6.288551 9.751892 6.912512 42 H 7.650971 10.058714 9.631161 13.907538 10.615003 43 H 6.516468 8.769518 8.653828 13.590466 9.854883 44 H 3.359443 5.097833 4.953206 9.791448 6.061227 45 H 2.575752 3.926594 3.505828 8.032485 4.421590 46 H 2.771998 4.808315 4.204395 8.592006 5.104591 47 H 2.697886 4.501984 4.416685 9.466667 5.610902 48 H 3.440266 5.717026 5.413296 10.251257 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788414 2.425797 1.398937 0.000000 25 C 2.413840 2.788734 2.407919 1.386168 0.000000 26 C 8.008358 9.045985 9.003605 7.910644 6.707504 27 C 8.683858 9.587458 9.346253 8.140979 7.064496 28 C 10.067077 10.970985 10.707361 9.482145 8.429822 29 C 10.820943 11.824518 11.687967 10.518384 9.384644 30 C 10.294383 11.398287 11.424170 10.348666 9.125613 31 C 8.937401 10.065546 10.151208 9.126063 7.870818 32 H 7.926434 8.358578 8.084685 7.338363 6.851662 33 H 9.043188 9.999647 10.059142 9.171724 8.125507 34 H 5.098509 5.984110 5.823885 4.714530 3.533821 35 H 6.793260 8.061603 8.386629 7.535247 6.162739 36 H 2.942361 4.261484 5.271872 5.280238 4.280307 37 H 1.084486 2.133640 3.385884 3.872651 3.401376 38 H 2.147263 1.083897 2.156817 3.407375 3.872602 39 H 3.872390 3.407503 2.156281 1.083985 2.147816 40 H 3.395017 3.872289 3.391186 2.142871 1.083571 41 H 8.245480 9.034177 8.660990 7.403002 6.428300 42 H 11.899068 12.891565 12.727157 11.538015 10.426098 43 H 11.020402 12.176467 12.285880 11.256883 10.001144 44 H 6.998429 8.151076 8.472204 7.719703 6.495210 45 H 5.339914 6.428651 6.725838 6.025052 4.851132 46 H 6.463426 7.450217 7.320518 6.160256 4.928960 47 H 6.816559 7.973419 8.115831 7.142607 5.826658 48 H 7.844937 8.947031 8.939327 7.825668 6.543519 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571930 5.508117 6.292154 7.062011 7.112937 33 H 3.039474 3.519066 3.894064 3.886007 3.446287 34 H 3.197165 3.608529 4.993071 5.876734 5.635448 35 H 2.757144 4.038904 4.997524 5.053974 4.097890 36 H 7.296644 8.317843 9.606328 10.030232 9.206795 37 H 8.305344 9.121392 10.489979 11.129262 10.478418 38 H 10.017164 10.603361 11.987670 12.810973 12.339028 39 H 8.138901 8.185074 9.473569 10.602789 10.574533 40 H 5.903084 6.145419 7.489203 8.493129 8.325153 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162528 1.083423 44 H 2.748611 3.987477 4.922263 4.980836 4.053190 45 H 3.461189 4.469651 5.690323 6.120459 5.429151 46 H 3.332315 3.678825 4.772541 5.478592 5.250838 47 H 4.011281 4.743916 5.668840 5.992902 5.429100 48 H 2.669409 3.206004 3.958353 4.274017 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416039 0.000000 33 H 2.987666 4.161772 0.000000 34 H 4.435534 4.999035 4.917510 0.000000 35 H 2.822249 7.125997 4.727862 3.497604 0.000000 36 H 7.843283 8.811908 8.542790 5.245356 5.211415 37 H 9.099572 8.383376 9.217159 5.628640 6.805496 38 H 10.991807 9.103687 10.832787 7.004664 8.928700 39 H 9.428042 7.388066 9.449339 5.000139 8.073214 40 H 7.128127 6.501731 7.550446 2.758999 5.623694 41 H 3.366856 5.163882 4.095554 3.167671 4.521617 42 H 3.386798 7.822813 4.648137 6.929946 6.061524 43 H 2.135387 7.906559 3.970817 6.557125 4.570417 44 H 2.817169 5.159675 2.705661 3.630494 2.567492 45 H 4.112126 4.598783 3.800783 2.535786 3.068480 46 H 4.260271 7.381377 6.168716 2.655986 3.061227 47 H 4.435376 8.581570 6.759713 3.899553 2.514257 48 H 3.079913 7.835915 5.637746 3.749948 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.727133 2.458309 0.000000 39 H 6.290724 4.956589 4.301982 0.000000 40 H 4.746265 4.297256 4.956164 2.472960 0.000000 41 H 8.222501 8.794603 10.072378 7.344559 5.464523 42 H 11.094222 12.212358 13.882472 11.581803 9.514945 43 H 9.715137 11.120566 13.085338 11.535293 9.242387 44 H 5.988168 7.000858 8.947500 8.244565 6.076736 45 H 4.832374 5.443954 7.240839 6.600368 4.560022 46 H 5.819336 6.901139 8.477565 6.381366 4.040936 47 H 5.394089 7.007726 8.907881 7.553435 5.155233 48 H 6.714890 8.126442 9.937846 8.087037 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469891 5.977614 4.533265 0.000000 45 H 4.538856 7.175537 6.084908 1.772508 0.000000 46 H 3.518119 6.438959 6.085564 4.762002 4.407697 47 H 4.912445 6.912933 6.010007 4.911728 4.850899 48 H 3.563385 5.175720 4.578551 4.426064 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321923 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5426914805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5002378463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000049 0.000001 -0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3246 385. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 0.000001063 0.000000501 2 9 0.000000588 0.000001998 0.000001089 3 9 -0.000001106 0.000000057 -0.000000306 4 8 0.000000010 0.000000424 -0.000001397 5 7 0.000003355 -0.000001541 -0.000000214 6 7 0.000000710 -0.000001141 0.000000338 7 7 0.000001553 -0.000001321 -0.000000259 8 7 -0.000000171 -0.000000083 0.000001001 9 7 -0.000001567 -0.000002671 -0.000002617 10 6 0.000000888 -0.000000968 -0.000000287 11 6 0.000001101 0.000001050 0.000000992 12 6 -0.000000398 0.000001192 0.000000592 13 6 0.000000246 -0.000000399 0.000000833 14 6 -0.000000136 0.000000409 0.000000597 15 6 -0.000001298 0.000001501 0.000000024 16 6 -0.000000466 0.000001681 0.000000518 17 6 0.000000132 0.000000500 0.000001053 18 6 -0.000000305 0.000000316 -0.000000450 19 6 0.000001197 -0.000002090 -0.000001012 20 6 -0.000000101 -0.000000643 -0.000000215 21 6 0.000000232 -0.000000339 0.000000182 22 6 -0.000000279 -0.000001329 -0.000000611 23 6 -0.000000233 -0.000002133 -0.000001109 24 6 -0.000000213 -0.000001546 -0.000001406 25 6 -0.000000393 -0.000001245 -0.000000798 26 6 0.000000383 0.000000485 0.000000669 27 6 -0.000000517 0.000000244 0.000000148 28 6 -0.000000553 0.000000362 -0.000000121 29 6 -0.000000568 0.000001085 0.000000329 30 6 -0.000000218 0.000001412 0.000001011 31 6 -0.000000302 0.000001321 0.000000484 32 1 0.000001604 -0.000001861 -0.000000390 33 1 0.000001438 -0.000000158 0.000000310 34 1 -0.000001147 -0.000000368 -0.000000535 35 1 -0.000000279 0.000001234 0.000000733 36 1 0.000000300 0.000000648 0.000000606 37 1 0.000000542 -0.000000373 -0.000000014 38 1 0.000000363 -0.000001493 -0.000000534 39 1 -0.000000759 -0.000001884 -0.000001592 40 1 -0.000000608 -0.000000751 -0.000000851 41 1 -0.000000720 -0.000000229 -0.000000360 42 1 -0.000000695 0.000001170 0.000000393 43 1 0.000000108 0.000001846 0.000001039 44 1 0.000001014 0.000000811 0.000000830 45 1 0.000000910 0.000000115 0.000000458 46 1 -0.000001408 0.000000806 -0.000000077 47 1 -0.000001420 0.000001587 0.000000333 48 1 -0.000001387 0.000001246 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003355 RMS 0.000000993 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 0.000001536 RMS 0.000000298 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 5.09D-11 DEPred=-1.84D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00254 0.00324 0.00407 0.00551 Eigenvalues --- 0.00730 0.00848 0.00900 0.01399 0.01603 Eigenvalues --- 0.01790 0.01935 0.01959 0.02023 0.02038 Eigenvalues --- 0.02099 0.02140 0.02151 0.02160 0.02178 Eigenvalues --- 0.02199 0.02214 0.02225 0.02236 0.02251 Eigenvalues --- 0.02262 0.02266 0.02291 0.02382 0.02417 Eigenvalues --- 0.02686 0.02915 0.03054 0.04191 0.04361 Eigenvalues --- 0.04800 0.04918 0.05186 0.05263 0.05525 Eigenvalues --- 0.05586 0.06003 0.06187 0.06548 0.07594 Eigenvalues --- 0.07931 0.08245 0.08811 0.09285 0.11950 Eigenvalues --- 0.12402 0.14070 0.14676 0.15302 0.15514 Eigenvalues --- 0.15694 0.15804 0.15838 0.15966 0.16011 Eigenvalues --- 0.16019 0.16037 0.16121 0.16213 0.17668 Eigenvalues --- 0.18192 0.18256 0.19868 0.20634 0.21631 Eigenvalues --- 0.21838 0.22351 0.22632 0.22779 0.23066 Eigenvalues --- 0.23442 0.24043 0.24542 0.24859 0.24978 Eigenvalues --- 0.25089 0.25399 0.25919 0.26326 0.26946 Eigenvalues --- 0.27197 0.28818 0.28907 0.30549 0.30849 Eigenvalues --- 0.32775 0.32974 0.34235 0.34395 0.34477 Eigenvalues --- 0.34591 0.34675 0.34813 0.34942 0.35332 Eigenvalues --- 0.35484 0.35504 0.35542 0.35575 0.35604 Eigenvalues --- 0.35779 0.35978 0.36101 0.36379 0.36810 Eigenvalues --- 0.38602 0.38933 0.39640 0.41015 0.42094 Eigenvalues --- 0.43038 0.44091 0.44363 0.45298 0.45946 Eigenvalues --- 0.46167 0.46940 0.47225 0.47914 0.48030 Eigenvalues --- 0.48112 0.48583 0.48680 0.49237 0.50829 Eigenvalues --- 0.52532 0.53192 0.53482 0.54888 0.59532 Eigenvalues --- 0.60956 0.67267 1.24233 Eigenvalue 1 is 7.22D-05 Eigenvector: D34 D33 D76 D37 D31 1 -0.28872 -0.26544 -0.25515 -0.25029 -0.23224 D75 D36 D30 D74 D35 1 -0.22915 -0.22701 -0.20895 -0.20738 -0.20648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-5.31211539D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05733 0.23019 0.03439 0.60406 0.07403 Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 -0.00001 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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0.00001 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.261994D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926208 6.673679 2 9 0 -2.014825 10.809375 2.836373 3 9 0 2.403540 9.481214 -0.007323 4 8 0 1.073325 8.394728 4.462042 5 7 0 1.118737 11.163824 5.087799 6 7 0 2.143252 10.900662 5.930132 7 7 0 2.713898 12.533220 4.472633 8 7 0 -0.509839 7.358278 6.485078 9 7 0 3.787404 4.284661 11.983389 10 6 0 3.070934 11.746351 5.522149 11 6 0 1.479637 12.132300 4.227402 12 6 0 -0.105584 10.394851 5.142208 13 6 0 -0.065289 9.168641 4.189081 14 6 0 -1.364274 8.316388 4.369066 15 6 0 -1.369622 7.100460 3.431404 16 6 0 -1.497272 7.857332 5.797622 17 6 0 -2.208364 7.236604 8.038616 18 6 0 -0.889756 7.008697 7.764417 19 6 0 2.997210 4.747638 11.271989 20 6 0 0.110845 6.432127 8.681618 21 6 0 -0.107483 6.402883 10.064229 22 6 0 0.833226 5.848460 10.917197 23 6 0 2.017878 5.319996 10.391904 24 6 0 2.251844 5.352240 9.013047 25 6 0 1.301849 5.905471 8.168710 26 6 0 0.057834 9.654019 2.747345 27 6 0 1.183258 9.331003 1.991456 28 6 0 1.306130 9.807514 0.696389 29 6 0 0.343032 10.607148 0.103594 30 6 0 -0.785385 10.935830 0.846450 31 6 0 -0.906444 10.458294 2.140044 32 1 0 4.037463 11.801968 6.002442 33 1 0 0.820423 12.508990 3.458602 34 1 0 0.916334 7.957441 5.317643 35 1 0 -2.220431 8.952057 4.132483 36 1 0 -2.756615 7.023021 8.943953 37 1 0 -1.010530 6.831385 10.484946 38 1 0 0.658948 5.831183 11.986852 39 1 0 3.171056 4.943617 8.609189 40 1 0 1.477146 5.927201 7.099634 41 1 0 1.959022 8.713472 2.423627 42 1 0 0.474322 10.962682 -0.911099 43 1 0 -1.570781 11.558121 0.434489 44 1 0 -0.944895 11.045766 4.895001 45 1 0 -0.214855 10.059231 6.173899 46 1 0 -0.487718 6.482561 3.612493 47 1 0 -2.263843 6.495560 3.598416 48 1 0 -1.362007 7.422334 2.387649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898227 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651721 4.243818 4.788021 0.000000 5 N 5.467736 3.874760 5.517441 2.839282 0.000000 6 N 5.980974 5.183559 6.110315 3.095114 1.352187 7 N 7.656862 5.292429 5.429647 4.451820 2.190482 8 N 2.553376 5.242910 7.426029 2.770074 4.368848 9 N 9.349628 12.645381 13.141401 8.990525 10.099199 10 C 7.258090 5.827200 6.012596 4.043221 2.083043 11 C 6.608471 3.987023 5.080821 3.766907 1.344797 12 C 4.095309 3.022235 5.800699 2.419286 1.446805 13 C 4.035229 2.884877 4.878794 1.403528 2.488045 14 C 2.848384 2.997891 5.891182 2.440629 3.845752 15 C 3.718418 3.811352 5.632902 2.950481 5.044453 16 C 1.733991 4.213243 7.179882 2.946275 4.275540 17 C 1.718385 6.313912 9.541754 4.990252 5.932957 18 C 2.539956 6.324283 8.795401 4.084170 5.335111 19 C 8.192654 11.533636 12.246716 7.961028 9.107157 20 C 3.986522 7.605634 9.489525 4.752156 6.026636 21 C 4.705035 8.677386 10.826704 6.061869 6.995358 22 C 6.079276 9.900596 11.619291 6.943353 7.894080 23 C 6.761465 10.172612 11.207515 6.746067 7.943067 24 C 6.292606 9.280953 9.921619 5.599758 7.103943 25 C 4.975589 7.967586 8.991506 4.470796 6.097198 26 C 5.263412 2.374592 3.622208 2.357376 2.980395 27 C 6.428861 3.623147 2.346651 2.644332 3.598712 28 C 7.598820 4.075782 1.343871 4.028686 4.599910 29 C 7.840698 3.615033 2.350685 4.942085 5.074831 30 C 6.919826 2.342500 3.607503 4.794216 4.654750 31 C 5.596003 1.355227 4.064710 3.683676 3.645325 32 H 8.055234 6.902132 6.646268 4.771606 3.124541 33 H 6.773029 3.363702 4.866860 4.242405 2.133717 34 H 4.137106 4.783505 5.734888 0.973612 3.220976 35 H 2.847018 2.274160 6.228893 3.356793 4.117595 36 H 2.454658 7.224214 10.620512 6.052896 6.858173 37 H 4.432946 8.679498 11.347474 6.562154 7.241063 38 H 6.778575 10.754661 12.658063 7.960291 8.731861 39 H 7.115231 9.727583 9.768477 5.788736 7.436610 40 H 4.914429 7.362396 7.999878 3.634370 5.621223 41 H 6.572390 4.511610 2.587767 2.245261 3.715927 42 H 8.874970 4.501433 2.594887 5.985302 6.036763 43 H 7.357881 2.554768 4.505992 5.763639 5.389088 44 H 4.133566 2.332076 6.139432 3.359861 2.075979 45 H 3.537322 3.865448 6.737774 2.713012 2.044066 46 H 4.210332 4.653573 5.518548 2.610551 5.164441 47 H 3.469056 4.387678 6.610594 3.935655 5.954225 48 H 4.613149 3.478443 4.914694 3.343576 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460419 6.420470 0.000000 9 N 9.116832 11.207256 7.625276 0.000000 10 C 1.319937 1.359456 5.744941 9.896351 0.000000 11 C 2.203771 1.320710 5.643262 11.272381 2.087476 12 C 2.435966 3.601449 3.344772 9.964514 3.472920 13 C 3.302849 4.373177 2.957472 9.972349 4.272886 14 C 4.627973 5.867187 2.474983 10.038552 5.724099 15 C 5.746778 6.875622 3.182863 10.375938 6.758258 16 C 4.746875 6.430666 1.302565 8.885690 6.005735 17 C 6.066925 8.062198 2.305054 7.760440 7.385216 18 C 5.264136 7.371738 1.379584 6.862647 6.569642 19 C 8.192947 10.340541 6.483004 1.159674 9.058039 20 C 5.627535 7.855875 2.463289 5.387985 6.854586 21 C 6.510498 8.763970 3.726257 4.831168 7.699706 22 C 7.218845 9.473930 4.871042 3.508475 8.300542 23 C 7.146115 9.356966 5.080082 2.595374 8.131512 24 C 6.348318 8.508544 4.247553 3.510071 7.330889 25 C 5.538151 7.718933 2.868358 4.832885 6.652054 26 C 4.004151 4.280315 4.423045 11.315662 4.599583 27 C 4.347250 4.330507 5.191422 11.492862 4.675790 28 C 5.411822 4.865317 6.542585 12.808396 5.491956 29 C 6.105366 5.330972 7.211511 13.891259 6.172518 30 C 5.867024 5.286382 6.683482 13.754267 6.114761 31 C 4.884783 4.780499 5.352263 12.531456 5.377477 32 H 2.098956 2.151016 6.376306 9.609587 1.080719 33 H 3.231881 2.148044 6.120375 12.211247 3.147164 34 H 3.247001 4.988290 1.938006 8.134158 4.363481 35 H 5.105911 6.106393 3.316770 10.932310 6.143109 36 H 6.937428 8.959995 3.347607 7.717575 8.244933 37 H 6.873985 9.084612 4.065372 5.634829 8.089783 38 H 8.036581 10.276361 5.828173 3.489839 9.088414 39 H 6.612118 8.655759 4.887884 3.492755 7.471079 40 H 5.152353 7.215966 2.524632 5.646795 6.236274 41 H 4.136825 4.399857 4.942389 10.693288 4.476108 42 H 7.042132 6.038780 8.286358 14.894304 6.981634 43 H 6.665462 5.967906 7.441365 14.662553 6.889502 44 H 3.260246 3.972113 4.039206 10.878990 4.124442 45 H 2.515571 4.194344 2.734776 9.116683 3.750675 46 H 5.640307 6.899323 3.003184 9.652944 6.634627 47 H 6.653142 7.873722 3.486205 10.574187 7.728609 48 H 6.077400 6.861582 4.185597 11.333122 6.940690 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342386 1.553598 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837063 3.921436 2.559830 1.535488 0.000000 16 C 5.440857 2.967383 2.521410 1.506384 2.487596 17 C 7.217655 4.773404 4.810868 3.917144 4.684915 18 C 6.661517 4.353957 4.257714 3.669282 4.360469 19 C 10.318065 8.893400 8.893354 8.911165 9.277918 20 C 7.362446 5.317654 5.263309 4.931989 5.495743 21 C 8.331490 6.337358 6.493732 6.138070 6.787781 22 C 9.200970 7.409557 7.556353 7.334691 7.902983 23 C 9.203167 7.604114 7.591223 7.529402 7.943158 24 C 8.334742 6.780029 6.573026 6.590072 6.879391 25 C 7.371494 5.594204 5.324922 5.230490 5.568377 26 C 3.217758 2.512152 1.526222 2.538036 3.004369 27 C 3.596464 3.566528 2.532743 3.629379 3.683201 28 C 4.231169 4.701406 3.806291 4.779443 4.687014 29 C 4.541338 5.063000 4.350544 5.133881 5.128778 30 C 4.241780 4.382730 3.848984 4.427800 4.661908 31 C 3.585072 3.107795 2.563064 3.125045 3.627285 32 H 3.130872 4.459240 5.201468 6.632944 7.612555 33 H 1.080514 2.856852 3.532141 4.814536 5.835173 34 H 4.351481 2.648785 1.924641 2.495959 3.085111 35 H 4.879903 2.752049 2.166737 1.092269 2.154948 36 H 8.142262 5.731533 5.869900 4.953888 5.684887 37 H 8.570734 6.485527 6.781899 6.303519 7.067800 38 H 10.029291 8.262005 8.512836 8.264401 8.883797 39 H 8.587090 7.243775 6.918244 7.065652 7.216590 40 H 6.837615 5.128006 4.621402 4.608457 4.789210 41 H 3.895099 3.805302 2.724306 3.871267 3.833705 42 H 5.364966 6.107475 5.433378 6.185746 6.097067 43 H 4.901114 5.065828 4.698200 5.102193 5.375194 44 H 2.739453 1.090525 2.189892 2.811047 4.229415 45 H 3.310252 1.090397 2.180601 2.759725 4.196319 46 H 6.013996 4.218065 2.779555 2.168796 1.091946 47 H 6.795741 4.716550 3.511108 2.172220 1.092441 48 H 5.800293 4.242882 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400048 22 C 5.973009 4.411853 3.775559 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243164 5.750362 10.265576 6.752703 27 C 4.883015 7.242772 6.558778 10.508375 7.369655 28 C 6.138799 8.536366 7.912794 11.845058 8.751333 29 C 6.585602 8.990816 8.553176 12.888427 9.542914 30 C 5.873503 8.211967 7.955597 12.700142 9.081653 31 C 4.526804 6.845980 6.597997 11.456113 7.748360 32 H 6.799661 7.999932 7.096301 8.866443 7.171576 33 H 5.699179 7.612367 7.191521 11.226130 8.044356 34 H 2.462903 4.205596 3.185714 7.077225 3.780439 35 H 2.119923 4.266240 4.328775 9.791500 5.699082 36 H 3.490190 1.079737 2.208320 6.610872 2.939439 37 H 4.822913 2.753822 2.728975 4.585130 2.160759 38 H 6.860112 5.077918 4.649084 2.674429 3.403839 39 H 6.179638 5.875500 4.633399 2.675656 3.403791 40 H 3.777274 4.022339 2.685851 4.594618 2.150442 41 H 4.905383 7.146772 6.288548 9.751881 6.912507 42 H 7.650968 10.058721 9.631162 13.907529 10.615002 43 H 6.516474 8.769536 8.653837 13.590461 9.854888 44 H 3.359457 5.097880 4.953232 9.791454 6.061247 45 H 2.575759 3.926636 3.505852 8.032491 4.421608 46 H 2.772000 4.808302 4.204393 8.592005 5.104590 47 H 2.697881 4.501955 4.416671 9.466659 5.610892 48 H 3.440267 5.717014 5.413294 10.251257 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008371 9.045994 9.003600 7.910626 6.707488 27 C 8.683868 9.587465 9.346245 8.140957 7.064475 28 C 10.067087 10.970992 10.707353 9.482122 8.429801 29 C 10.820955 11.824526 11.687960 10.518364 9.384626 30 C 10.294397 11.398297 11.424166 10.348650 9.125599 31 C 8.937416 10.065557 10.151205 9.126048 7.870805 32 H 7.926463 8.358601 8.084681 7.338335 6.851641 33 H 9.043222 9.999673 10.059136 9.171690 8.125476 34 H 5.098522 5.984122 5.823885 4.714517 3.533806 35 H 6.793265 8.061606 8.386626 7.535240 6.162733 36 H 2.942361 4.261484 5.271873 5.280241 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391184 2.142870 1.083571 41 H 8.245488 9.034183 8.660981 7.402979 6.428276 42 H 11.899079 12.891574 12.727150 11.537995 10.426079 43 H 11.020418 12.176479 12.285878 11.256868 10.001132 44 H 6.998467 8.151107 8.472214 7.719694 6.495203 45 H 5.339951 6.428682 6.725847 6.025042 4.851123 46 H 6.463422 7.450213 7.320517 6.160260 4.928965 47 H 6.816539 7.973401 8.115821 7.142607 5.826659 48 H 7.844934 8.947029 8.939326 7.825670 6.543522 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571965 5.508191 6.292236 7.062070 7.112968 33 H 3.039456 3.519058 3.894061 3.885999 3.446272 34 H 3.197160 3.608524 4.993066 5.876728 5.635443 35 H 2.757145 4.038897 4.997518 5.053970 4.097892 36 H 7.296659 8.317848 9.606333 10.030241 9.206812 37 H 8.305368 9.121412 10.490000 11.129285 10.478442 38 H 10.017181 10.603376 11.987686 12.810990 12.339047 39 H 8.138873 8.185040 9.473534 10.602756 10.574505 40 H 5.903053 6.145382 7.489167 8.493096 8.325125 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907720 3.404378 2.147169 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748609 3.987482 4.922269 4.980836 4.053183 45 H 3.461189 4.469660 5.690332 6.120462 5.429147 46 H 3.332305 3.678797 4.772512 5.478571 5.250830 47 H 4.011280 4.743897 5.668819 5.992890 5.429103 48 H 2.669409 3.205988 3.958333 4.274003 3.879747 31 32 33 34 35 31 C 0.000000 32 H 6.416058 0.000000 33 H 2.987645 4.161772 0.000000 34 H 4.435530 4.999079 4.917503 0.000000 35 H 2.822255 7.126007 4.727862 3.497594 0.000000 36 H 7.843304 8.811942 8.542842 5.245362 5.211423 37 H 9.099598 8.383422 9.217217 5.628660 6.805505 38 H 10.991826 9.103724 10.832831 7.004681 8.928707 39 H 9.428017 7.388015 9.449280 5.000118 8.073204 40 H 7.128102 6.501687 7.550387 2.758962 5.623683 41 H 3.366856 5.163976 4.095551 3.167667 4.521608 42 H 3.386797 7.822879 4.648133 6.929941 6.061520 43 H 2.135388 7.906577 3.970802 6.557121 4.570423 44 H 2.817160 5.159667 2.705664 3.630503 2.567497 45 H 4.112120 4.598776 3.800784 2.535800 3.068477 46 H 4.260269 7.381410 6.168693 2.655969 3.061225 47 H 4.435385 8.581594 6.759703 3.899533 2.514257 48 H 3.079918 7.835955 5.637731 3.749939 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727133 2.458309 0.000000 39 H 6.290729 4.956590 4.301984 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222501 8.794621 10.072391 7.344523 5.464481 42 H 11.094230 12.212380 13.882489 11.581770 9.514912 43 H 9.715159 11.120593 13.085358 11.535267 9.242363 44 H 5.988223 7.000914 8.947544 8.244541 6.076709 45 H 4.832424 5.444007 7.240880 6.600343 4.559992 46 H 5.819318 6.901131 8.477560 6.381374 4.040948 47 H 5.394053 7.007700 8.907859 7.553442 5.155245 48 H 6.714873 8.126437 9.937843 8.087042 5.700790 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469902 5.977615 4.533256 0.000000 45 H 4.538871 7.175541 6.084902 1.772509 0.000000 46 H 3.518083 6.438936 6.085561 4.762003 4.407701 47 H 4.912418 6.912919 6.010016 4.911733 4.850898 48 H 3.563364 5.175703 4.578553 4.426065 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410343358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985807681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000027 -0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000052 0.000001548 0.000000816 2 9 0.000000677 0.000001623 0.000000843 3 9 -0.000000462 -0.000000111 -0.000000744 4 8 0.000000021 -0.000000426 -0.000000026 5 7 0.000001310 -0.000000051 -0.000000082 6 7 0.000001485 -0.000001147 0.000000321 7 7 0.000002178 -0.000000668 -0.000000159 8 7 -0.000000129 0.000000384 0.000000050 9 7 0.000000334 -0.000003197 -0.000001250 10 6 0.000001051 -0.000001478 -0.000000150 11 6 0.000000924 -0.000000592 0.000000675 12 6 0.000000624 -0.000000313 0.000000462 13 6 -0.000000652 0.000001065 0.000000265 14 6 -0.000000564 0.000000971 0.000000414 15 6 -0.000001385 0.000001316 0.000000174 16 6 -0.000000133 0.000000542 0.000000407 17 6 -0.000000042 0.000000802 0.000000287 18 6 -0.000000061 -0.000000004 0.000000011 19 6 -0.000000894 -0.000001994 -0.000002113 20 6 -0.000000142 -0.000000482 -0.000000406 21 6 0.000000027 -0.000000434 -0.000000242 22 6 0.000000623 -0.000001545 -0.000000466 23 6 -0.000000158 -0.000001739 -0.000000894 24 6 -0.000000404 -0.000001652 -0.000000988 25 6 -0.000000354 -0.000001089 -0.000000997 26 6 -0.000000162 0.000000412 0.000000161 27 6 -0.000000423 0.000000338 -0.000000264 28 6 -0.000001361 0.000000663 0.000000796 29 6 -0.000000400 0.000000930 0.000000096 30 6 -0.000000144 0.000001415 0.000000769 31 6 -0.000000453 0.000001438 0.000001079 32 1 0.000001640 -0.000001817 -0.000000421 33 1 0.000001355 0.000000291 0.000000581 34 1 -0.000000344 -0.000000137 -0.000000354 35 1 -0.000000117 0.000001467 0.000000876 36 1 0.000000392 0.000000770 0.000000608 37 1 0.000000578 -0.000000356 -0.000000019 38 1 0.000000531 -0.000001373 -0.000000664 39 1 -0.000000861 -0.000001935 -0.000001504 40 1 -0.000000829 -0.000000837 -0.000000755 41 1 -0.000000728 -0.000000161 -0.000000328 42 1 -0.000000631 0.000001216 0.000000452 43 1 0.000000019 0.000001850 0.000001129 44 1 0.000001222 0.000000686 0.000000898 45 1 0.000000908 0.000000311 0.000000269 46 1 -0.000001275 0.000000602 -0.000000172 47 1 -0.000001398 0.000001595 0.000000264 48 1 -0.000001339 0.000001303 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000000926 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 0.000000808 RMS 0.000000127 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -5.28D-11 DEPred=-1.26D-10 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00001 0.00267 0.00290 0.00341 0.00457 Eigenvalues --- 0.00701 0.00770 0.01134 0.01255 0.01468 Eigenvalues --- 0.01802 0.01886 0.01995 0.02011 0.02077 Eigenvalues --- 0.02120 0.02150 0.02158 0.02171 0.02198 Eigenvalues --- 0.02210 0.02218 0.02228 0.02235 0.02249 Eigenvalues --- 0.02254 0.02263 0.02281 0.02356 0.02405 Eigenvalues --- 0.02694 0.02755 0.03140 0.04301 0.04405 Eigenvalues --- 0.04967 0.05046 0.05296 0.05434 0.05528 Eigenvalues --- 0.05667 0.05921 0.06230 0.06497 0.07543 Eigenvalues --- 0.07966 0.08438 0.08899 0.09064 0.11929 Eigenvalues --- 0.12179 0.14103 0.14804 0.15272 0.15520 Eigenvalues --- 0.15712 0.15792 0.15851 0.15933 0.15999 Eigenvalues --- 0.16010 0.16030 0.16103 0.16276 0.17428 Eigenvalues --- 0.17925 0.18680 0.19771 0.21199 0.21533 Eigenvalues --- 0.21722 0.21973 0.22417 0.22702 0.22983 Eigenvalues --- 0.23530 0.23976 0.24240 0.24717 0.24861 Eigenvalues --- 0.25046 0.25272 0.25698 0.26138 0.26892 Eigenvalues --- 0.28486 0.28738 0.29403 0.30700 0.30876 Eigenvalues --- 0.32294 0.32860 0.33908 0.34143 0.34433 Eigenvalues --- 0.34609 0.34663 0.34821 0.34947 0.35385 Eigenvalues --- 0.35504 0.35549 0.35564 0.35595 0.35673 Eigenvalues --- 0.35716 0.35973 0.36098 0.36363 0.36574 Eigenvalues --- 0.38397 0.39448 0.40552 0.40799 0.42302 Eigenvalues --- 0.43366 0.44062 0.44622 0.45428 0.46015 Eigenvalues --- 0.46083 0.46916 0.47240 0.48023 0.48124 Eigenvalues --- 0.48257 0.48703 0.49112 0.50118 0.51381 Eigenvalues --- 0.53143 0.53295 0.54040 0.54937 0.59534 Eigenvalues --- 0.60702 0.65684 1.26918 Eigenvalue 1 is 5.66D-06 Eigenvector: D67 D68 D65 D66 D63 1 -0.28138 -0.27467 -0.26574 -0.25903 -0.25799 D64 D18 D19 D76 D75 1 -0.25128 0.23041 0.22413 -0.21568 -0.21046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-9.18459881D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.36887 -0.05536 0.91527 0.07325 0.43571 Iteration 1 RMS(Cart)= 0.00015227 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 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00001 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 -0.00001 0.00000 2.53954 R5 2.65228 0.00000 0.00000 -0.00001 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06056 R21 2.95553 0.00000 0.00000 0.00002 0.00001 2.95554 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 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0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00001 0.00001 2.11099 A5 2.25741 0.00000 0.00000 -0.00001 -0.00001 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00001 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00000 -0.00001 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 -0.00001 0.00000 2.14427 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95463 0.00000 0.00000 0.00001 0.00001 1.95463 A16 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A17 1.85873 0.00000 0.00000 0.00001 0.00000 1.85874 A18 1.93049 0.00000 0.00000 -0.00002 -0.00002 1.93047 A19 1.91785 0.00000 0.00000 0.00002 0.00002 1.91787 A20 1.89766 0.00000 0.00000 0.00001 0.00001 1.89766 A21 1.91446 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000886 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-8.974691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992037 7.926366 6.673739 2 9 0 -2.014786 10.809397 2.836355 3 9 0 2.403573 9.481156 -0.007310 4 8 0 1.073363 8.394776 4.462051 5 7 0 1.118664 11.163925 5.087763 6 7 0 2.143188 10.900837 5.930108 7 7 0 2.713715 12.533452 4.472623 8 7 0 -0.509829 7.358246 6.485095 9 7 0 3.787331 4.284393 11.983338 10 6 0 3.070808 11.746598 5.522133 11 6 0 1.479485 12.132452 4.227391 12 6 0 -0.105626 10.394891 5.142177 13 6 0 -0.065269 9.168653 4.189083 14 6 0 -1.364232 8.316355 4.369074 15 6 0 -1.369504 7.100397 3.431456 16 6 0 -1.497244 7.857353 5.797644 17 6 0 -2.208319 7.236733 8.038676 18 6 0 -0.889736 7.008724 7.764449 19 6 0 2.997175 4.747441 11.271944 20 6 0 0.110848 6.432097 8.681635 21 6 0 -0.107386 6.403004 10.064261 22 6 0 0.833310 5.848527 10.917211 23 6 0 2.017849 5.319850 10.391878 24 6 0 2.251719 5.351938 9.013002 25 6 0 1.301740 5.905229 8.168686 26 6 0 0.057854 9.654006 2.747343 27 6 0 1.183280 9.330974 1.991464 28 6 0 1.306166 9.807471 0.696394 29 6 0 0.343076 10.607110 0.103586 30 6 0 -0.785338 10.935814 0.846437 31 6 0 -0.906410 10.458289 2.140033 32 1 0 4.037333 11.802286 6.002425 33 1 0 0.820249 12.509086 3.458585 34 1 0 0.916371 7.957467 5.317640 35 1 0 -2.220413 8.951973 4.132440 36 1 0 -2.756558 7.023202 8.944032 37 1 0 -1.010339 6.831678 10.485003 38 1 0 0.659113 5.831371 11.986881 39 1 0 3.170844 4.943149 8.609116 40 1 0 1.476960 5.926846 7.099594 41 1 0 1.959036 8.713437 2.423643 42 1 0 0.474371 10.962632 -0.911109 43 1 0 -1.570724 11.558111 0.434466 44 1 0 -0.944954 11.045762 4.894908 45 1 0 -0.214913 10.059316 6.173882 46 1 0 -0.487601 6.482515 3.612603 47 1 0 -2.263724 6.495485 3.598442 48 1 0 -1.361846 7.422236 2.387689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898204 0.000000 3 F 8.727336 5.419646 0.000000 4 O 4.651715 4.243813 4.787992 0.000000 5 N 5.467628 3.874666 5.517470 2.839322 0.000000 6 N 5.980886 5.183475 6.110337 3.095166 1.352187 7 N 7.656746 5.292302 5.429779 4.451910 2.190478 8 N 2.553371 5.242961 7.426034 2.770126 4.368948 9 N 9.349633 12.645455 13.141414 8.990585 10.099440 10 C 7.257992 5.827093 6.012667 4.043299 2.083039 11 C 6.608350 3.986902 5.080945 3.766991 1.344797 12 C 4.095201 3.022171 5.800707 2.419307 1.446809 13 C 4.035191 2.884880 4.878786 1.403524 2.488058 14 C 2.848389 2.997950 5.891168 2.440628 3.845768 15 C 3.718500 3.811458 5.632871 2.950449 5.044462 16 C 1.733986 4.213270 7.179875 2.946295 4.275549 17 C 1.718388 6.313915 9.541744 4.990265 5.932919 18 C 2.539958 6.324315 8.795399 4.084205 5.335167 19 C 8.192662 11.533699 12.246713 7.961077 9.107368 20 C 3.986525 7.605680 9.489526 4.752202 6.026757 21 C 4.705048 8.677390 10.826655 6.061854 6.995362 22 C 6.079288 9.900612 11.619246 6.943349 7.894133 23 C 6.761467 10.172669 11.207513 6.746114 7.943259 24 C 6.292599 9.281050 9.921670 5.599869 7.104259 25 C 4.975578 7.967682 8.991563 4.470922 6.097498 26 C 5.263379 2.374592 3.622208 2.357360 2.980392 27 C 6.428833 3.623149 2.346650 2.644305 3.598744 28 C 7.598800 4.075784 1.343869 4.028658 4.599919 29 C 7.840681 3.615033 2.350685 4.942060 5.074800 30 C 6.919808 2.342498 3.607502 4.794195 4.654686 31 C 5.595978 1.355227 4.064709 3.683661 3.645265 32 H 8.055151 6.902027 6.646332 4.771686 3.124539 33 H 6.772892 3.363560 4.867002 4.242471 2.133714 34 H 4.137103 4.783510 5.734849 0.973611 3.221046 35 H 2.847012 2.274234 6.228869 3.356795 4.117621 36 H 2.454666 7.224210 10.620500 6.052905 6.858114 37 H 4.432968 8.679457 11.347386 6.562091 7.240940 38 H 6.778597 10.754655 12.657990 7.960258 8.731846 39 H 7.115221 9.727713 9.768572 5.788895 7.437030 40 H 4.914404 7.362527 7.999989 3.634584 5.621640 41 H 6.572360 4.511612 2.587767 2.245233 3.715999 42 H 8.874955 4.501430 2.594889 5.985276 6.036730 43 H 7.357868 2.554767 4.505990 5.763621 5.389004 44 H 4.133451 2.331962 6.139412 3.359865 2.075976 45 H 3.537195 3.865391 6.737795 2.713064 2.044075 46 H 4.210399 4.653682 5.518560 2.610539 5.164473 47 H 3.469195 4.387776 6.610548 3.935642 5.954238 48 H 4.613230 3.478576 4.914627 3.343510 5.238660 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460544 6.420595 0.000000 9 N 9.117134 11.207608 7.625276 0.000000 10 C 1.319937 1.359458 5.745075 9.896721 0.000000 11 C 2.203774 1.320706 5.643371 11.272662 2.087474 12 C 2.435976 3.601448 3.344850 9.964677 3.472925 13 C 3.302863 4.373216 2.957512 9.972409 4.272914 14 C 4.627997 5.867221 2.474979 10.038542 5.724132 15 C 5.746792 6.875668 3.182804 10.375814 6.758290 16 C 4.746903 6.430689 1.302569 8.885696 6.005766 17 C 6.066905 8.062158 2.305048 7.760444 7.385192 18 C 5.264216 7.371811 1.379581 6.862649 6.569729 19 C 8.193216 10.340845 6.483001 1.159673 9.058363 20 C 5.627694 7.856031 2.463287 5.387987 6.854760 21 C 6.510515 8.763984 3.726242 4.831169 7.699729 22 C 7.218921 9.474010 4.871029 3.508473 8.300633 23 C 7.146364 9.357235 5.080075 2.595378 8.131803 24 C 6.348724 8.508973 4.247556 3.510078 7.331354 25 C 5.538534 7.719320 2.868365 4.832892 6.652476 26 C 4.004147 4.280350 4.423072 11.315713 4.599596 27 C 4.347276 4.330618 5.191434 11.492893 4.675855 28 C 5.411822 4.865395 6.542599 12.808422 5.491988 29 C 6.105328 5.330967 7.211533 13.891297 6.172487 30 C 5.866957 5.286307 6.683514 13.754318 6.114684 31 C 4.884727 4.780438 5.352299 12.531514 5.377415 32 H 2.098959 2.151014 6.376452 9.610023 1.080719 33 H 3.231882 2.148042 6.120459 12.211494 3.147163 34 H 3.247094 4.988401 1.938056 8.134212 4.363591 35 H 5.105946 6.106417 3.316783 10.932332 6.143141 36 H 6.937384 8.959924 3.347599 7.717574 8.244881 37 H 6.873853 9.084466 4.065348 5.634830 8.089640 38 H 8.036571 10.276350 5.828158 3.489828 9.088408 39 H 6.612655 8.656341 4.887895 3.492762 7.471706 40 H 5.152877 7.216494 2.524648 5.646806 6.236846 41 H 4.136897 4.400042 4.942391 10.693309 4.476241 42 H 7.042089 6.038767 8.286379 14.894339 6.981596 43 H 6.665375 5.967782 7.441402 14.662611 6.889390 44 H 3.260255 3.972079 4.039282 10.879176 4.124431 45 H 2.515596 4.194341 2.734887 9.116878 3.750688 46 H 5.640341 6.899413 3.003100 9.652771 6.634692 47 H 6.653169 7.873763 3.486154 10.574056 7.728648 48 H 6.077389 6.861609 4.185542 11.332986 6.940696 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342430 1.553601 0.000000 14 C 4.761239 2.549919 1.564006 0.000000 15 C 5.837109 3.921435 2.559827 1.535484 0.000000 16 C 5.440872 2.967379 2.521415 1.506382 2.487599 17 C 7.217608 4.773363 4.810857 3.917147 4.684941 18 C 6.661575 4.353995 4.257732 3.669280 4.360438 19 C 10.318309 8.893544 8.893402 8.911152 9.277799 20 C 7.362574 5.317741 5.263343 4.931984 5.495676 21 C 8.331493 6.337356 6.493713 6.138055 6.787739 22 C 9.201030 7.409592 7.556348 7.334675 7.902917 23 C 9.203384 7.604245 7.591266 7.529387 7.943046 24 C 8.335094 6.780247 6.573123 6.590063 6.879246 25 C 7.371818 5.594417 5.325025 5.230486 5.568243 26 C 3.217805 2.512143 1.526218 2.538041 3.004378 27 C 3.596580 3.566538 2.532736 3.629366 3.683173 28 C 4.231255 4.701405 3.806284 4.779439 4.687007 29 C 4.541350 5.062979 4.350538 5.133892 5.128809 30 C 4.241723 4.382691 3.848978 4.427827 4.661973 31 C 3.585022 3.107755 2.563061 3.125077 3.627350 32 H 3.130869 4.459248 5.201497 6.632982 7.612591 33 H 1.080513 2.856842 3.532175 4.814555 5.835210 34 H 4.351579 2.648831 1.924638 2.495942 3.085043 35 H 4.879929 2.752073 2.166750 1.092269 2.154938 36 H 8.142186 5.731478 5.869884 4.953893 5.684925 37 H 8.570598 6.485429 6.781831 6.303499 7.067797 38 H 10.029273 8.261993 8.512805 8.264385 8.883751 39 H 8.587566 7.244061 6.918382 7.065648 7.216415 40 H 6.838063 5.128303 4.621565 4.608456 4.789032 41 H 3.895271 3.805331 2.724300 3.871238 3.833636 42 H 5.364971 6.107454 5.433372 6.185756 6.097098 43 H 4.901012 5.065780 4.698196 5.102231 5.375281 44 H 2.739413 1.090526 2.189880 2.811042 4.229402 45 H 3.310243 1.090400 2.180620 2.759742 4.196330 46 H 6.014082 4.218079 2.779574 2.168802 1.091946 47 H 6.795777 4.716553 3.511109 2.172217 1.092443 48 H 5.800328 4.242873 2.824200 2.173785 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226558 1.365962 0.000000 19 C 7.735588 6.614210 5.702981 0.000000 20 C 3.596487 2.537592 1.474753 4.228315 0.000000 21 C 4.717081 3.035131 2.503617 3.719904 1.400045 22 C 5.973008 4.411869 3.775559 2.453679 2.420807 23 C 6.316786 5.203124 4.267285 1.435705 2.792611 24 C 5.538082 4.938998 3.764646 2.454371 2.420718 25 C 4.155351 3.756371 2.486699 3.720912 1.399617 26 C 3.866605 6.243153 5.750374 10.265613 6.752728 27 C 4.883009 7.242759 6.558780 10.508392 7.369666 28 C 6.138797 8.536358 7.912799 11.845070 8.751344 29 C 6.585608 8.990812 8.553188 12.888451 9.542933 30 C 5.873515 8.211965 7.955616 12.700179 9.081681 31 C 4.526817 6.845975 6.598017 11.456158 7.748393 32 H 6.799704 7.999923 7.096406 8.866826 7.171777 33 H 5.699175 7.612304 7.191558 11.226341 8.044458 34 H 2.462918 4.205613 3.185751 7.077269 3.780487 35 H 2.119922 4.266248 4.328789 9.791518 5.699099 36 H 3.490191 1.079736 2.208314 6.610878 2.939435 37 H 4.822906 2.753860 2.728975 4.585138 2.160755 38 H 6.860112 5.077946 4.649089 2.674430 3.403839 39 H 6.179645 5.875486 4.633397 2.675652 3.403792 40 H 3.777277 4.022308 2.685841 4.594622 2.150440 41 H 4.905368 7.146754 6.288542 9.751886 6.912508 42 H 7.650974 10.058718 9.631173 13.907549 10.615019 43 H 6.516493 8.769540 8.653861 13.590506 9.854922 44 H 3.359450 5.097849 4.953281 9.791620 6.061346 45 H 2.575766 3.926589 3.505909 8.032668 4.421726 46 H 2.771997 4.808309 4.204336 8.591837 5.104485 47 H 2.697900 4.502021 4.416659 9.466538 5.610834 48 H 3.440270 5.717043 5.413265 10.251126 6.539339 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788415 2.425798 1.398936 0.000000 25 C 2.413839 2.788732 2.407916 1.386168 0.000000 26 C 8.008346 9.045980 9.003633 7.910709 6.707574 27 C 8.683828 9.587433 9.346259 8.141025 7.064547 28 C 10.067048 10.970959 10.707364 9.482184 8.429868 29 C 10.820926 11.824505 11.687981 10.518433 9.384698 30 C 10.294379 11.398289 11.424199 10.348728 9.125678 31 C 8.937402 10.065554 10.151245 9.126133 7.870892 32 H 7.926503 8.358716 8.085022 7.338868 6.852112 33 H 9.043213 9.999716 10.059319 9.171991 8.125750 34 H 5.098513 5.984122 5.823930 4.714619 3.533928 35 H 6.793278 8.061620 8.386640 7.535257 6.162750 36 H 2.942392 4.261508 5.271871 5.280219 4.280281 37 H 1.084486 2.133642 3.385885 3.872653 3.401373 38 H 2.147267 1.083898 2.156816 3.407375 3.872601 39 H 3.872392 3.407503 2.156280 1.083985 2.147819 40 H 3.395015 3.872288 3.391185 2.142872 1.083571 41 H 8.245437 9.034139 8.660984 7.403039 6.428343 42 H 11.899050 12.891550 12.727169 11.538060 10.426147 43 H 11.020409 12.176480 12.285918 11.256950 10.001214 44 H 6.998494 8.151172 8.472363 7.719912 6.495408 45 H 5.339965 6.428739 6.726013 6.025304 4.851383 46 H 6.463341 7.450104 7.320358 6.160064 4.928783 47 H 6.816535 7.973365 8.115710 7.142435 5.826497 48 H 7.844887 8.946955 8.939206 7.825520 6.543388 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824749 2.428693 1.385057 0.000000 30 C 2.442835 2.786047 2.381188 1.390393 0.000000 31 C 1.394812 2.379016 2.720873 2.393841 1.384225 32 H 5.571976 5.508249 6.292259 7.062031 7.112885 33 H 3.039505 3.519181 3.894167 3.886029 3.446217 34 H 3.197144 3.608492 4.993033 5.876702 5.635425 35 H 2.757144 4.038879 4.997504 5.053970 4.097911 36 H 7.296643 8.317832 9.606322 10.030234 9.206806 37 H 8.305297 9.121330 10.489920 11.129215 10.478383 38 H 10.017142 10.603317 11.987625 12.810943 12.339014 39 H 8.138997 8.185153 9.473639 10.602865 10.574620 40 H 5.903192 6.145513 7.489286 8.493214 8.325246 41 H 2.145681 1.081632 2.146285 3.402938 3.867573 42 H 3.907718 3.404379 2.147171 1.083163 2.162534 43 H 3.409879 3.868969 3.377846 2.162525 1.083423 44 H 2.748571 3.987464 4.922238 4.980783 4.053108 45 H 3.461192 4.469681 5.690342 6.120451 5.429116 46 H 3.332349 3.678811 4.772547 5.478640 5.250922 47 H 4.011278 4.743860 5.668796 5.992902 5.429150 48 H 2.669400 3.205923 3.958297 4.274027 3.879825 31 32 33 34 35 31 C 0.000000 32 H 6.415995 0.000000 33 H 2.987591 4.161769 0.000000 34 H 4.435519 4.999197 4.917577 0.000000 35 H 2.822282 7.126044 4.727870 3.497593 0.000000 36 H 7.843295 8.811904 8.542751 5.245376 5.211432 37 H 9.099541 8.383284 9.217081 5.628610 6.805512 38 H 10.991799 9.103731 10.832806 7.004658 8.928722 39 H 9.428139 7.388735 9.449692 5.000257 8.073224 40 H 7.128231 6.502314 7.550769 2.759174 5.623697 41 H 3.366856 5.164105 4.095716 3.167627 4.521579 42 H 3.386796 7.822830 4.648158 6.929914 6.061518 43 H 2.135388 7.906459 3.970692 6.557108 4.570455 44 H 2.817082 5.159662 2.705603 3.630537 2.567509 45 H 4.112090 4.598798 3.800760 2.535887 3.068505 46 H 4.260356 7.381480 6.168772 2.655894 3.061224 47 H 4.435434 8.581643 6.759722 3.899492 2.514232 48 H 3.079995 7.835961 5.637765 3.749848 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336783 0.000000 38 H 4.727177 2.458317 0.000000 39 H 6.290699 4.956591 4.301980 0.000000 40 H 4.746222 4.297252 4.956164 2.472966 0.000000 41 H 8.222481 8.794529 10.072320 7.344632 5.464614 42 H 11.094224 12.212310 13.882440 11.581875 9.515025 43 H 9.715159 11.120544 13.085336 11.535384 9.242481 44 H 5.988180 7.000853 8.947569 8.244818 6.076974 45 H 4.832357 5.443906 7.240884 6.600673 4.560338 46 H 5.819334 6.901091 8.477469 6.381145 4.040715 47 H 5.394136 7.007762 8.907858 7.553220 5.155010 48 H 6.714915 8.126427 9.937788 8.086860 5.700620 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950575 2.519440 0.000000 44 H 4.469905 5.977561 4.533170 0.000000 45 H 4.538914 7.175527 6.084859 1.772515 0.000000 46 H 3.518049 6.439007 6.085670 4.762006 4.407722 47 H 4.912348 6.912931 6.010089 4.911720 4.850918 48 H 3.563250 5.175729 4.578664 4.426046 4.754462 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774202 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321904 0.0729783 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5345543322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4921009922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000087 0.000059 -0.000058 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2783 373. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000001843 0.000000514 0.000002323 2 9 0.000000030 0.000000440 0.000000818 3 9 0.000000861 -0.000000575 -0.000001423 4 8 0.000000562 -0.000000581 0.000005952 5 7 -0.000004075 0.000000153 0.000002000 6 7 0.000001693 -0.000002205 -0.000002303 7 7 0.000005550 0.000001305 0.000002069 8 7 0.000001242 0.000002083 -0.000005497 9 7 0.000003102 -0.000002889 -0.000000140 10 6 0.000002545 0.000000019 -0.000000356 11 6 -0.000000340 -0.000006395 -0.000001791 12 6 0.000003204 -0.000000218 0.000000590 13 6 -0.000004498 0.000001140 0.000000754 14 6 0.000000740 0.000003588 -0.000000753 15 6 -0.000003365 -0.000001058 -0.000000568 16 6 0.000004527 -0.000002085 0.000003611 17 6 -0.000000860 0.000001649 0.000000466 18 6 -0.000000506 0.000000824 -0.000000884 19 6 -0.000007282 -0.000002297 -0.000004658 20 6 -0.000000898 -0.000000464 -0.000002548 21 6 -0.000000188 -0.000000180 0.000002236 22 6 0.000000604 -0.000001500 0.000000752 23 6 0.000003282 -0.000001874 0.000000704 24 6 -0.000000312 -0.000001345 -0.000001819 25 6 0.000001207 -0.000001697 -0.000001646 26 6 0.000001259 0.000001555 -0.000000972 27 6 -0.000000536 0.000000262 -0.000000780 28 6 -0.000003884 0.000001663 0.000000473 29 6 0.000000185 0.000000512 0.000001017 30 6 -0.000000223 0.000001489 -0.000000783 31 6 -0.000001159 0.000001728 0.000000760 32 1 0.000001422 -0.000002105 -0.000000093 33 1 0.000000889 0.000001335 0.000000561 34 1 0.000000259 -0.000000544 0.000000266 35 1 0.000000324 0.000003191 0.000000889 36 1 -0.000000551 0.000001008 0.000001075 37 1 0.000000242 -0.000000616 0.000000025 38 1 0.000000068 -0.000001216 -0.000001362 39 1 -0.000001131 -0.000001561 -0.000001800 40 1 -0.000000768 -0.000000836 -0.000000614 41 1 -0.000001060 0.000000268 -0.000000586 42 1 -0.000000372 0.000001318 0.000000224 43 1 -0.000000060 0.000001895 0.000001284 44 1 0.000001700 0.000000101 0.000002882 45 1 0.000001216 -0.000000389 -0.000001418 46 1 -0.000000911 0.000000971 0.000000225 47 1 -0.000000614 0.000002070 0.000000325 48 1 -0.000001276 0.000001552 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007282 RMS 0.000001960 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 0.000004726 RMS 0.000001238 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= 1.27D-09 DEPred=-8.97D-11 R=-1.41D+01 Trust test=-1.41D+01 RLast= 4.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00001 0.00254 0.00339 0.00429 0.00467 Eigenvalues --- 0.00662 0.00798 0.00868 0.01487 0.01510 Eigenvalues --- 0.01737 0.01838 0.01985 0.02056 0.02082 Eigenvalues --- 0.02106 0.02141 0.02153 0.02162 0.02189 Eigenvalues --- 0.02201 0.02208 0.02221 0.02232 0.02241 Eigenvalues --- 0.02253 0.02262 0.02286 0.02343 0.02397 Eigenvalues --- 0.02513 0.02636 0.03041 0.04162 0.04734 Eigenvalues --- 0.04896 0.04991 0.05051 0.05350 0.05501 Eigenvalues --- 0.05598 0.05802 0.06330 0.06767 0.07401 Eigenvalues --- 0.07737 0.08152 0.08792 0.09028 0.12415 Eigenvalues --- 0.12545 0.14047 0.14475 0.15101 0.15650 Eigenvalues --- 0.15789 0.15790 0.15880 0.15979 0.16008 Eigenvalues --- 0.16018 0.16037 0.16112 0.16472 0.17952 Eigenvalues --- 0.18192 0.18963 0.19637 0.21389 0.21595 Eigenvalues --- 0.21756 0.22238 0.22319 0.22717 0.23021 Eigenvalues --- 0.23412 0.24163 0.24668 0.24828 0.24978 Eigenvalues --- 0.25074 0.25181 0.25613 0.25832 0.27168 Eigenvalues --- 0.28508 0.28876 0.29524 0.30893 0.31466 Eigenvalues --- 0.32156 0.33573 0.33969 0.34359 0.34553 Eigenvalues --- 0.34577 0.34657 0.34865 0.35168 0.35324 Eigenvalues --- 0.35480 0.35513 0.35538 0.35572 0.35628 Eigenvalues --- 0.35741 0.35841 0.36058 0.36433 0.36892 Eigenvalues --- 0.38481 0.38646 0.39294 0.41430 0.42634 Eigenvalues --- 0.43156 0.44457 0.44857 0.45378 0.45998 Eigenvalues --- 0.46285 0.46911 0.47241 0.47871 0.48101 Eigenvalues --- 0.48164 0.48721 0.48813 0.50136 0.50904 Eigenvalues --- 0.52589 0.53235 0.53275 0.54957 0.59644 Eigenvalues --- 0.60694 0.67799 1.27125 Eigenvalue 1 is 1.04D-05 Eigenvector: D76 D75 D74 D73 D63 1 0.34040 0.33466 0.32167 0.31593 -0.26055 D65 D67 D64 D66 D68 1 -0.25893 -0.25236 -0.18790 -0.18628 -0.17970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-7.44693324D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02753 0.54461 0.17879 0.22408 0.02501 Iteration 1 RMS(Cart)= 0.00014065 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 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53954 0.00000 0.00000 0.00000 0.00001 2.53955 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00001 0.00000 0.00000 2.60703 R15 2.19146 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06056 0.00000 0.00000 0.00000 -0.00001 2.06055 R21 2.95554 0.00000 -0.00001 0.00000 -0.00002 2.95553 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 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0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000787 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-1.301846D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926210 6.673684 2 9 0 -2.014843 10.809351 2.836351 3 9 0 2.403565 9.481238 -0.007301 4 8 0 1.073320 8.394738 4.462049 5 7 0 1.118730 11.163831 5.087794 6 7 0 2.143240 10.900671 5.930134 7 7 0 2.713896 12.533222 4.472630 8 7 0 -0.509834 7.358288 6.485081 9 7 0 3.787399 4.284632 11.983383 10 6 0 3.070925 11.746356 5.522151 11 6 0 1.479634 12.132304 4.227396 12 6 0 -0.105595 10.394862 5.142202 13 6 0 -0.065296 9.168648 4.189081 14 6 0 -1.364277 8.316391 4.369070 15 6 0 -1.369619 7.100460 3.431411 16 6 0 -1.497270 7.857338 5.797626 17 6 0 -2.208358 7.236606 8.038620 18 6 0 -0.889750 7.008702 7.764419 19 6 0 2.997206 4.747614 11.271984 20 6 0 0.110851 6.432128 8.681619 21 6 0 -0.107467 6.402903 10.064232 22 6 0 0.833240 5.848471 10.917198 23 6 0 2.017878 5.319981 10.391900 24 6 0 2.251835 5.352208 9.013042 25 6 0 1.301842 5.905446 8.168706 26 6 0 0.057830 9.654020 2.747344 27 6 0 1.183265 9.331017 1.991467 28 6 0 1.306143 9.807525 0.696400 29 6 0 0.343039 10.607142 0.103592 30 6 0 -0.785388 10.935814 0.846438 31 6 0 -0.906452 10.458282 2.140033 32 1 0 4.037452 11.801975 6.002449 33 1 0 0.820425 12.508992 3.458592 34 1 0 0.916327 7.957456 5.317652 35 1 0 -2.220437 8.952057 4.132485 36 1 0 -2.756605 7.023019 8.943959 37 1 0 -1.010504 6.831425 10.484950 38 1 0 0.658970 5.831207 11.986854 39 1 0 3.171035 4.943565 8.609181 40 1 0 1.477130 5.927164 7.099628 41 1 0 1.959034 8.713498 2.423646 42 1 0 0.474331 10.962675 -0.911101 43 1 0 -1.570789 11.558092 0.434468 44 1 0 -0.944900 11.045779 4.894984 45 1 0 -0.214874 10.059252 6.173895 46 1 0 -0.487714 6.482562 3.612505 47 1 0 -2.263839 6.495559 3.598420 48 1 0 -1.362000 7.422331 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898229 0.000000 3 F 8.727360 5.419647 0.000000 4 O 4.651715 4.243819 4.788019 0.000000 5 N 5.467735 3.874782 5.517420 2.839277 0.000000 6 N 5.980965 5.183578 6.110294 3.095109 1.352187 7 N 7.656862 5.292458 5.429613 4.451814 2.190482 8 N 2.553376 5.242912 7.426025 2.770066 4.368844 9 N 9.349627 12.645401 13.141393 8.990531 10.099223 10 C 7.258082 5.827224 6.012568 4.043214 2.083043 11 C 6.608473 3.987051 5.080793 3.766902 1.344796 12 C 4.095309 3.022247 5.800688 2.419286 1.446806 13 C 4.035226 2.884878 4.878792 1.403529 2.488044 14 C 2.848382 2.997884 5.891191 2.440628 3.845752 15 C 3.718417 3.811336 5.632918 2.950478 5.044449 16 C 1.733991 4.213243 7.179885 2.946269 4.275537 17 C 1.718385 6.313918 9.541753 4.990245 5.932957 18 C 2.539957 6.324288 8.795395 4.084163 5.335111 19 C 8.192653 11.533655 12.246709 7.961034 9.107180 20 C 3.986522 7.605643 9.489517 4.752153 6.026642 21 C 4.705036 8.677392 10.826689 6.061858 6.995350 22 C 6.079277 9.900606 11.619277 6.943347 7.894081 23 C 6.761464 10.172628 11.207507 6.746070 7.943085 24 C 6.292606 9.280973 9.921618 5.599770 7.103975 25 C 4.975588 7.967603 8.991506 4.470806 6.097226 26 C 5.263413 2.374592 3.622209 2.357376 2.980394 27 C 6.428862 3.623147 2.346651 2.644330 3.598696 28 C 7.598824 4.075781 1.343873 4.028683 4.599895 29 C 7.840703 3.615033 2.350687 4.942084 5.074828 30 C 6.919831 2.342499 3.607504 4.794216 4.654757 31 C 5.596006 1.355226 4.064711 3.683676 3.645334 32 H 8.055225 6.902155 6.646240 4.771600 3.124541 33 H 6.773036 3.363734 4.866831 4.242401 2.133716 34 H 4.137096 4.783505 5.734886 0.973612 3.220970 35 H 2.847017 2.274154 6.228905 3.356792 4.117596 36 H 2.454661 7.224223 10.620511 6.052888 6.858174 37 H 4.432946 8.679496 11.347453 6.562134 7.241040 38 H 6.778577 10.754669 12.658045 7.960281 8.731855 39 H 7.115230 9.727607 9.768482 5.788757 7.436655 40 H 4.914426 7.362415 7.999885 3.634393 5.621264 41 H 6.572391 4.511610 2.587767 2.245258 3.715902 42 H 8.874975 4.501432 2.594890 5.985301 6.036759 43 H 7.357887 2.554768 4.505993 5.763639 5.389101 44 H 4.133580 2.332090 6.139415 3.359861 2.075978 45 H 3.537317 3.865454 6.737767 2.713018 2.044067 46 H 4.210328 4.653562 5.518564 2.610550 5.164438 47 H 3.469058 4.387659 6.610610 3.935653 5.954223 48 H 4.613150 3.478424 4.914712 3.343572 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460408 6.420463 0.000000 9 N 9.116855 11.207276 7.625279 0.000000 10 C 1.319937 1.359457 5.744929 9.896372 0.000000 11 C 2.203772 1.320711 5.643258 11.272402 2.087475 12 C 2.435968 3.601450 3.344774 9.964540 3.472921 13 C 3.302847 4.373176 2.957471 9.972362 4.272884 14 C 4.627969 5.867187 2.474983 10.038556 5.724096 15 C 5.746772 6.875618 3.182861 10.375930 6.758252 16 C 4.746867 6.430663 1.302565 8.885692 6.005727 17 C 6.066917 8.062196 2.305054 7.760438 7.385207 18 C 5.264128 7.371733 1.379583 6.862648 6.569633 19 C 8.192968 10.340560 6.483007 1.159674 9.058058 20 C 5.627534 7.855875 2.463290 5.387985 6.854582 21 C 6.510480 8.763955 3.726255 4.831169 7.699686 22 C 7.218839 9.473923 4.871042 3.508475 8.300531 23 C 7.146130 9.356979 5.080084 2.595374 8.131523 24 C 6.348351 8.508572 4.247559 3.510071 7.330918 25 C 5.538179 7.718956 2.868364 4.832886 6.652078 26 C 4.004151 4.280316 4.423043 11.315671 4.599584 27 C 4.347236 4.330487 5.191418 11.492863 4.675773 28 C 5.411809 4.865296 6.542581 12.808394 5.491939 29 C 6.105365 5.330971 7.211509 13.891263 6.172517 30 C 5.867032 5.286395 6.683481 13.754277 6.114771 31 C 4.884792 4.780513 5.352262 12.531469 5.377489 32 H 2.098957 2.151015 6.376292 9.609607 1.080719 33 H 3.231882 2.148044 6.120375 12.211269 3.147164 34 H 3.246993 4.988282 1.937996 8.134165 4.363471 35 H 5.105910 6.106397 3.316771 10.932316 6.143110 36 H 6.937420 8.959994 3.347605 7.717567 8.244925 37 H 6.873950 9.084581 4.065366 5.634831 8.089745 38 H 8.036565 10.276346 5.828172 3.489838 9.088394 39 H 6.612168 8.655803 4.887891 3.492755 7.471127 40 H 5.152397 7.216004 2.524640 5.646797 6.236314 41 H 4.136800 4.399823 4.942384 10.693284 4.476077 42 H 7.042131 6.038778 8.286356 14.894307 6.981633 43 H 6.665476 5.967928 7.441365 14.662566 6.889520 44 H 3.260245 3.972111 4.039218 10.879024 4.124440 45 H 2.515572 4.194344 2.734785 9.116719 3.750675 46 H 5.640302 6.899319 3.003179 9.652932 6.634621 47 H 6.653138 7.873720 3.486208 10.574179 7.728604 48 H 6.077393 6.861578 4.185594 11.333113 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761207 2.549912 1.563998 0.000000 15 C 5.837061 3.921434 2.559828 1.535487 0.000000 16 C 5.440856 2.967384 2.521408 1.506383 2.487596 17 C 7.217656 4.773408 4.810867 3.917142 4.684911 18 C 6.661516 4.353963 4.257713 3.669281 4.360464 19 C 10.318086 8.893425 8.893367 8.911169 9.277911 20 C 7.362450 5.317666 5.263313 4.931990 5.495738 21 C 8.331481 6.337358 6.493729 6.138068 6.787777 22 C 9.200969 7.409565 7.556355 7.334691 7.902979 23 C 9.203182 7.604136 7.591233 7.529405 7.943151 24 C 8.334771 6.780061 6.573044 6.590078 6.879383 25 C 7.371519 5.594234 5.324938 5.230496 5.568368 26 C 3.217759 2.512151 1.526222 2.538037 3.004367 27 C 3.596446 3.566519 2.532742 3.629385 3.683211 28 C 4.231150 4.701397 3.806289 4.779449 4.687023 29 C 4.541336 5.062997 4.350544 5.133885 5.128781 30 C 4.241791 4.382732 3.848983 4.427801 4.661904 31 C 3.585086 3.107799 2.563064 3.125044 3.627278 32 H 3.130872 4.459241 5.201467 6.632940 7.612548 33 H 1.080514 2.856853 3.532141 4.814540 5.835174 34 H 4.351475 2.648784 1.924641 2.495957 3.085109 35 H 4.879909 2.752048 2.166736 1.092269 2.154949 36 H 8.142265 5.731538 5.869900 4.953887 5.684884 37 H 8.570710 6.485513 6.781886 6.303512 7.067796 38 H 10.029282 8.262007 8.512834 8.264400 8.883793 39 H 8.587132 7.243817 6.918269 7.065661 7.216580 40 H 6.837652 5.128046 4.621426 4.608465 4.789198 41 H 3.895070 3.805289 2.724305 3.871274 3.833720 42 H 5.364963 6.107472 5.433378 6.185750 6.097070 43 H 4.901133 5.065833 4.698200 5.102192 5.375186 44 H 2.739448 1.090524 2.189891 2.811053 4.229417 45 H 3.310251 1.090397 2.180604 2.759725 4.196320 46 H 6.013995 4.218066 2.779556 2.168798 1.091947 47 H 6.795741 4.716550 3.511107 2.172221 1.092441 48 H 5.800291 4.242879 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735586 6.614199 5.702978 0.000000 20 C 3.596483 2.537590 1.474753 4.228312 0.000000 21 C 4.717081 3.035112 2.503617 3.719898 1.400048 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316787 5.203119 4.267287 1.435700 2.792613 24 C 5.538083 4.939005 3.764649 2.454370 2.420719 25 C 4.155350 3.756383 2.486704 3.720909 1.399619 26 C 3.866603 6.243164 5.750361 10.265585 6.752704 27 C 4.883016 7.242770 6.558773 10.508376 7.369651 28 C 6.138800 8.536365 7.912790 11.845057 8.751328 29 C 6.585605 8.990818 8.553175 12.888432 9.542914 30 C 5.873504 8.211970 7.955599 12.700151 9.081656 31 C 4.526805 6.845982 6.597999 11.456125 7.748365 32 H 6.799651 7.999920 7.096289 8.866461 7.171569 33 H 5.699183 7.612374 7.191525 11.226151 8.044364 34 H 2.462895 4.205585 3.185704 7.077232 3.780435 35 H 2.119923 4.266240 4.328775 9.791506 5.699084 36 H 3.490189 1.079737 2.208318 6.610863 2.939435 37 H 4.822908 2.753826 2.728974 4.585131 2.160758 38 H 6.860111 5.077920 4.649085 2.674427 3.403840 39 H 6.179643 5.875496 4.633399 2.675656 3.403791 40 H 3.777279 4.022333 2.685850 4.594619 2.150442 41 H 4.905384 7.146768 6.288541 9.751878 6.912499 42 H 7.650971 10.058723 9.631161 13.907532 10.615001 43 H 6.516476 8.769542 8.653840 13.590473 9.854893 44 H 3.359469 5.097898 4.953250 9.791487 6.061269 45 H 2.575761 3.926641 3.505863 8.032526 4.421629 46 H 2.771997 4.808294 4.204384 8.591993 5.104580 47 H 2.697884 4.501956 4.416671 9.466651 5.610890 48 H 3.440267 5.717012 5.413289 10.251249 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386168 0.000000 26 C 8.008366 9.045992 9.003606 7.910639 6.707499 27 C 8.683857 9.587457 9.346244 8.140963 7.064480 28 C 10.067076 10.970983 10.707350 9.482126 8.429804 29 C 10.820949 11.824523 11.687962 10.518372 9.384633 30 C 10.294395 11.398299 11.424173 10.348662 9.125609 31 C 8.937415 10.065561 10.151214 9.126063 7.870818 32 H 7.926438 8.358586 8.084690 7.338365 6.851663 33 H 9.043218 9.999676 10.059153 9.171718 8.125501 34 H 5.098510 5.984115 5.823889 4.714531 3.533819 35 H 6.793264 8.061608 8.386630 7.535248 6.162740 36 H 2.942360 4.261481 5.271864 5.280232 4.280301 37 H 1.084486 2.133642 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156817 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391185 2.142871 1.083571 41 H 8.245473 9.034170 8.660975 7.402982 6.428279 42 H 11.899073 12.891570 12.727151 11.538001 10.426085 43 H 11.020419 12.176485 12.285888 11.256882 10.001143 44 H 6.998479 8.151126 8.472243 7.719732 6.495239 45 H 5.339957 6.428697 6.725878 6.025087 4.851165 46 H 6.463414 7.450204 7.320505 6.160246 4.928950 47 H 6.816542 7.973402 8.115815 7.142597 5.826648 48 H 7.844930 8.947023 8.939318 7.825661 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393843 1.384226 32 H 5.571966 5.508175 6.292220 7.062070 7.112979 33 H 3.039456 3.519039 3.894041 3.885995 3.446284 34 H 3.197160 3.608523 4.993064 5.876728 5.635442 35 H 2.757149 4.038906 4.997527 5.053979 4.097897 36 H 7.296660 8.317847 9.606332 10.030245 9.206818 37 H 8.305354 9.121394 10.489982 11.129273 10.478434 38 H 10.017176 10.603364 11.987673 12.810984 12.339046 39 H 8.138892 8.185053 9.473544 10.602769 10.574521 40 H 5.903071 6.145395 7.489177 8.493108 8.325139 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147171 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987469 4.922254 4.980826 4.053179 45 H 3.461189 4.469656 5.690326 6.120460 5.429148 46 H 3.332306 3.678808 4.772522 5.478575 5.250827 47 H 4.011278 4.743906 5.668828 5.992892 5.429096 48 H 2.669406 3.205998 3.958343 4.274005 3.879741 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987660 4.161772 0.000000 34 H 4.435529 4.999069 4.917498 0.000000 35 H 2.822257 7.126007 4.727871 3.497591 0.000000 36 H 7.843309 8.811930 8.542851 5.245350 5.211424 37 H 9.099590 8.383378 9.217200 5.628640 6.805499 38 H 10.991827 9.103698 10.832827 7.004672 8.928707 39 H 9.428037 7.388066 9.449319 5.000141 8.073214 40 H 7.128119 6.501728 7.550422 2.758989 5.623692 41 H 3.366856 5.163946 4.095525 3.167666 4.521617 42 H 3.386798 7.822879 4.648128 6.929940 6.061528 43 H 2.135388 7.906596 3.970824 6.557120 4.570427 44 H 2.817159 5.159665 2.705659 3.630504 2.567503 45 H 4.112122 4.598777 3.800782 2.535807 3.068472 46 H 4.260265 7.381403 6.168693 2.655969 3.061227 47 H 4.435377 8.581589 6.759705 3.899533 2.514258 48 H 3.079909 7.835949 5.637731 3.749936 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336713 0.000000 38 H 4.727132 2.458312 0.000000 39 H 6.290717 4.956591 4.301983 0.000000 40 H 4.746258 4.297256 4.956165 2.472960 0.000000 41 H 8.222496 8.794598 10.072374 7.344534 5.464494 42 H 11.094235 12.212368 13.882482 11.581781 9.514923 43 H 9.715168 11.120588 13.085361 11.535285 9.242377 44 H 5.988244 7.000914 8.947557 8.244586 6.076751 45 H 4.832428 5.443995 7.240888 6.600398 4.560045 46 H 5.819309 6.901124 8.477552 6.381358 4.040929 47 H 5.394054 7.007706 8.907862 7.553427 5.155228 48 H 6.714871 8.126432 9.937838 8.087031 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.469886 5.977604 4.533256 0.000000 45 H 4.538865 7.175538 6.084904 1.772509 0.000000 46 H 3.518101 6.438940 6.085555 4.762008 4.407706 47 H 4.912434 6.912921 6.010005 4.911739 4.850901 48 H 3.563380 5.175706 4.578543 4.426064 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5409564346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985028698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000102 -0.000053 0.000048 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000028 0.000001351 0.000001207 2 9 0.000000218 0.000001932 0.000001311 3 9 -0.000001412 0.000000196 -0.000000176 4 8 -0.000000317 0.000000189 -0.000000419 5 7 0.000000331 -0.000000669 0.000000785 6 7 0.000001293 -0.000001102 -0.000000044 7 7 0.000001310 -0.000000958 0.000000262 8 7 -0.000000439 -0.000000075 -0.000000428 9 7 -0.000000496 -0.000002928 -0.000001852 10 6 0.000001585 -0.000001081 -0.000000367 11 6 0.000001824 -0.000000294 0.000000039 12 6 0.000001784 0.000000930 0.000000024 13 6 -0.000000046 -0.000000049 0.000000740 14 6 -0.000000210 0.000001102 0.000000228 15 6 -0.000001504 0.000000840 0.000000076 16 6 -0.000000013 0.000000658 0.000000443 17 6 0.000000263 0.000000659 0.000000535 18 6 -0.000000274 0.000000273 0.000000500 19 6 0.000000210 -0.000002205 -0.000001495 20 6 -0.000000295 -0.000000396 -0.000000476 21 6 0.000000427 -0.000000902 -0.000000192 22 6 -0.000000281 -0.000000959 -0.000000767 23 6 0.000000073 -0.000002016 -0.000000792 24 6 -0.000000830 -0.000001464 -0.000001628 25 6 -0.000000179 -0.000000952 -0.000000587 26 6 0.000000008 0.000000817 0.000000158 27 6 -0.000000633 0.000000280 0.000000106 28 6 -0.000000385 0.000000374 -0.000000621 29 6 -0.000000595 0.000001131 0.000000745 30 6 -0.000000051 0.000001401 0.000000564 31 6 0.000000220 0.000000965 0.000000411 32 1 0.000001644 -0.000001949 -0.000000334 33 1 0.000001362 0.000000219 0.000000663 34 1 -0.000000232 -0.000000340 -0.000000203 35 1 -0.000000095 0.000001242 0.000000891 36 1 0.000000099 0.000000798 0.000000515 37 1 0.000000634 -0.000000314 0.000000135 38 1 0.000000487 -0.000001376 -0.000000579 39 1 -0.000000766 -0.000001993 -0.000001485 40 1 -0.000000720 -0.000000910 -0.000000835 41 1 -0.000000788 -0.000000142 -0.000000360 42 1 -0.000000503 0.000001118 0.000000404 43 1 -0.000000002 0.000001867 0.000001163 44 1 0.000000686 0.000000723 0.000000901 45 1 0.000000871 -0.000000019 0.000000389 46 1 -0.000001486 0.000000946 -0.000000108 47 1 -0.000001412 0.000001636 0.000000370 48 1 -0.000001337 0.000001450 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002928 RMS 0.000000927 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 0.000000701 RMS 0.000000133 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -1.27D-09 DEPred=-1.30D-09 R= 9.73D-01 Trust test= 9.73D-01 RLast= 4.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00008 0.00172 0.00284 0.00347 0.00430 Eigenvalues --- 0.00503 0.00708 0.00960 0.01372 0.01469 Eigenvalues --- 0.01786 0.01840 0.01902 0.02033 0.02045 Eigenvalues --- 0.02113 0.02137 0.02153 0.02161 0.02179 Eigenvalues --- 0.02200 0.02217 0.02230 0.02243 0.02249 Eigenvalues --- 0.02256 0.02264 0.02293 0.02317 0.02385 Eigenvalues --- 0.02632 0.02958 0.03362 0.04259 0.04617 Eigenvalues --- 0.04839 0.05179 0.05250 0.05390 0.05568 Eigenvalues --- 0.05679 0.05897 0.06344 0.06652 0.07177 Eigenvalues --- 0.07905 0.08379 0.09038 0.09505 0.12220 Eigenvalues --- 0.13100 0.13823 0.14783 0.14839 0.15487 Eigenvalues --- 0.15732 0.15763 0.15848 0.15983 0.15990 Eigenvalues --- 0.16007 0.16023 0.16049 0.16353 0.17326 Eigenvalues --- 0.18299 0.18871 0.19817 0.21264 0.21707 Eigenvalues --- 0.21799 0.21978 0.22115 0.22669 0.22982 Eigenvalues --- 0.23679 0.23975 0.24247 0.24629 0.24965 Eigenvalues --- 0.24999 0.25273 0.25843 0.26607 0.26985 Eigenvalues --- 0.27575 0.28927 0.29173 0.30437 0.31769 Eigenvalues --- 0.32236 0.32735 0.33326 0.34217 0.34449 Eigenvalues --- 0.34623 0.34666 0.34704 0.35052 0.35308 Eigenvalues --- 0.35489 0.35515 0.35545 0.35581 0.35601 Eigenvalues --- 0.35740 0.35826 0.35901 0.36109 0.36506 Eigenvalues --- 0.38483 0.38977 0.39783 0.41262 0.42608 Eigenvalues --- 0.43415 0.44446 0.45217 0.45537 0.45952 Eigenvalues --- 0.46340 0.46948 0.47407 0.47816 0.48005 Eigenvalues --- 0.48237 0.48381 0.48883 0.50164 0.52375 Eigenvalues --- 0.53041 0.53545 0.54009 0.55275 0.59447 Eigenvalues --- 0.61500 0.68741 1.26633 Eigenvalue 1 is 7.91D-05 Eigenvector: D33 D30 D34 D31 D36 1 -0.29150 -0.29059 -0.27489 -0.27398 -0.26066 D35 D32 D37 D38 D76 1 -0.25937 -0.25846 -0.24405 -0.22853 -0.19959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-1.00122395D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.68343 0.02843 -0.40554 0.04350 0.65017 Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 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2.04195 0.00000 0.00000 -0.00002 -0.00002 2.04193 D51 -1.06657 0.00000 0.00000 -0.00001 -0.00001 -1.06658 D52 -2.13225 0.00000 0.00000 -0.00002 -0.00002 -2.13227 D53 1.04242 0.00000 0.00000 -0.00001 -0.00001 1.04241 D54 1.00526 0.00000 0.00000 -0.00002 -0.00002 1.00524 D55 3.10226 0.00000 0.00000 -0.00002 -0.00002 3.10223 D56 -1.08952 0.00000 0.00000 -0.00002 -0.00002 -1.08954 D57 -1.13325 0.00000 0.00000 -0.00002 -0.00003 -1.13327 D58 0.96375 0.00000 0.00000 -0.00002 -0.00003 0.96372 D59 3.05516 0.00000 0.00000 -0.00002 -0.00002 3.05514 D60 3.08316 0.00000 0.00000 -0.00003 -0.00003 3.08313 D61 -1.10303 0.00000 0.00000 -0.00003 -0.00003 -1.10306 D62 0.98838 0.00000 0.00000 -0.00002 -0.00002 0.98836 D63 2.36832 0.00000 -0.00002 -0.00002 -0.00003 2.36829 D64 -0.78806 0.00000 -0.00001 -0.00002 -0.00003 -0.78809 D65 -1.76648 0.00000 -0.00001 -0.00002 -0.00003 -1.76651 D66 1.36033 0.00000 -0.00001 -0.00002 -0.00003 1.36030 D67 0.30832 0.00000 -0.00002 -0.00001 -0.00003 0.30830 D68 -2.84805 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0.00001 3.13906 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14085 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00312 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00141 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D105 -0.02330 0.00000 0.00000 0.00000 0.00001 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00001 3.10759 D107 -3.13279 0.00000 0.00000 0.00001 0.00002 -3.13277 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13197 D122 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00090 D123 -0.00868 0.00000 0.00000 0.00000 -0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.673076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992069 7.926237 6.673686 2 9 0 -2.014892 10.809310 2.836331 3 9 0 2.403563 9.481327 -0.007311 4 8 0 1.073336 8.394786 4.462034 5 7 0 1.118721 11.163824 5.087797 6 7 0 2.143186 10.900659 5.930185 7 7 0 2.713944 12.533168 4.472672 8 7 0 -0.509814 7.358292 6.485085 9 7 0 3.787356 4.284550 11.983386 10 6 0 3.070910 11.746314 5.522223 11 6 0 1.479683 12.132272 4.227393 12 6 0 -0.105620 10.394884 5.142171 13 6 0 -0.065301 9.168661 4.189064 14 6 0 -1.364261 8.316377 4.369062 15 6 0 -1.369571 7.100432 3.431419 16 6 0 -1.497247 7.857340 5.797625 17 6 0 -2.208337 7.236649 8.038632 18 6 0 -0.889731 7.008731 7.764430 19 6 0 2.997184 4.747566 11.271987 20 6 0 0.110863 6.432146 8.681629 21 6 0 -0.107443 6.402948 10.064245 22 6 0 0.833253 5.848494 10.917209 23 6 0 2.017870 5.319959 10.391906 24 6 0 2.251816 5.352167 9.013046 25 6 0 1.301833 5.905423 8.168712 26 6 0 0.057812 9.654031 2.747324 27 6 0 1.183261 9.331067 1.991452 28 6 0 1.306126 9.807574 0.696382 29 6 0 0.342993 10.607152 0.103569 30 6 0 -0.785447 10.935790 0.846411 31 6 0 -0.906495 10.458264 2.140010 32 1 0 4.037415 11.801919 6.002563 33 1 0 0.820516 12.508955 3.458549 34 1 0 0.916363 7.957509 5.317645 35 1 0 -2.220431 8.952025 4.132469 36 1 0 -2.756586 7.023074 8.943973 37 1 0 -1.010465 6.831503 10.484963 38 1 0 0.658992 5.831245 11.986866 39 1 0 3.171001 4.943491 8.609180 40 1 0 1.477110 5.927125 7.099631 41 1 0 1.959051 8.713580 2.423639 42 1 0 0.474277 10.962684 -0.911125 43 1 0 -1.570867 11.558040 0.434436 44 1 0 -0.944905 11.045816 4.894921 45 1 0 -0.214938 10.059284 6.173862 46 1 0 -0.487638 6.482576 3.612512 47 1 0 -2.263764 6.495498 3.598450 48 1 0 -1.361978 7.422292 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898191 0.000000 3 F 8.727364 5.419647 0.000000 4 O 4.651716 4.243818 4.788019 0.000000 5 N 5.467688 3.874830 5.517403 2.839228 0.000000 6 N 5.980872 5.183617 6.110332 3.095068 1.352184 7 N 7.656818 5.292560 5.429579 4.451732 2.190483 8 N 2.553375 5.242918 7.426053 2.770094 4.368824 9 N 9.349620 12.645441 13.141469 8.990588 10.099266 10 C 7.258000 5.827295 6.012593 4.043148 2.083041 11 C 6.608453 3.987147 5.080727 3.766826 1.344797 12 C 4.095284 3.022245 5.800668 2.419280 1.446802 13 C 4.035212 2.884878 4.878792 1.403528 2.488033 14 C 2.848379 2.997883 5.891200 2.440629 3.845743 15 C 3.718434 3.811344 5.632945 2.950477 5.044437 16 C 1.733991 4.213235 7.179898 2.946277 4.275510 17 C 1.718385 6.313895 9.541772 4.990261 5.932913 18 C 2.539954 6.324282 8.795423 4.084188 5.335077 19 C 8.192648 11.533687 12.246773 7.961084 9.107206 20 C 3.986518 7.605649 9.489555 4.752187 6.026623 21 C 4.705037 8.677392 10.826718 6.061883 6.995317 22 C 6.079276 9.900617 11.619316 6.943380 7.894066 23 C 6.761460 10.172652 11.207563 6.746116 7.943098 24 C 6.292597 9.281003 9.921685 5.599826 7.104002 25 C 4.975579 7.967625 8.991566 4.470861 6.097241 26 C 5.263399 2.374593 3.622207 2.357376 2.980406 27 C 6.428860 3.623148 2.346651 2.644331 3.598682 28 C 7.598820 4.075783 1.343871 4.028684 4.599897 29 C 7.840688 3.615035 2.350686 4.942083 5.074856 30 C 6.919807 2.342501 3.607504 4.794216 4.654805 31 C 5.595980 1.355227 4.064711 3.683676 3.645375 32 H 8.055121 6.902226 6.646293 4.771536 3.124538 33 H 6.773051 3.363850 4.866699 4.242322 2.133717 34 H 4.137108 4.783507 5.734888 0.973612 3.220906 35 H 2.847007 2.274143 6.228905 3.356788 4.117602 36 H 2.454660 7.224194 10.620529 6.052906 6.858128 37 H 4.432949 8.679482 11.347466 6.562145 7.240984 38 H 6.778579 10.754677 12.658077 7.960309 8.731834 39 H 7.115219 9.727646 9.768564 5.788821 7.436702 40 H 4.914412 7.362441 7.999957 3.634460 5.621294 41 H 6.572397 4.511610 2.587768 2.245257 3.715857 42 H 8.874961 4.501435 2.594887 5.985300 6.036790 43 H 7.357857 2.554771 4.505993 5.763639 5.389161 44 H 4.133601 2.332080 6.139360 3.359858 2.075977 45 H 3.537255 3.865422 6.737765 2.713035 2.044063 46 H 4.210359 4.653556 5.518575 2.610531 5.164391 47 H 3.469081 4.387680 6.610645 3.935646 5.954212 48 H 4.613154 3.478432 4.914754 3.343581 5.238671 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460346 6.420418 0.000000 9 N 9.116876 11.207263 7.625278 0.000000 10 C 1.319938 1.359456 5.744861 9.896355 0.000000 11 C 2.203771 1.320712 5.643240 11.272423 2.087474 12 C 2.435961 3.601448 3.344800 9.964621 3.472915 13 C 3.302838 4.373162 2.957489 9.972410 4.272871 14 C 4.627937 5.867182 2.474987 10.038561 5.724071 15 C 5.746740 6.875604 3.182853 10.375897 6.758221 16 C 4.746801 6.430630 1.302564 8.885690 6.005666 17 C 6.066818 8.062136 2.305056 7.760432 7.385109 18 C 5.264043 7.371672 1.379584 6.862645 6.569541 19 C 8.192967 10.340527 6.483005 1.159674 9.058018 20 C 5.627467 7.855814 2.463288 5.387984 6.854495 21 C 6.510391 8.763875 3.726254 4.831166 7.699575 22 C 7.218775 9.473855 4.871041 3.508472 8.300438 23 C 7.146109 9.356935 5.080082 2.595373 8.131466 24 C 6.348354 8.508545 4.247555 3.510073 7.330885 25 C 5.538164 7.718923 2.868360 4.832886 6.652033 26 C 4.004182 4.280338 4.423062 11.315727 4.599616 27 C 4.347262 4.330461 5.191444 11.492928 4.675787 28 C 5.411857 4.865304 6.542607 12.808464 5.491986 29 C 6.105431 5.331042 7.211527 13.891328 6.172603 30 C 5.867102 5.286504 6.683495 13.754335 6.114871 31 C 4.884843 4.780598 5.352276 12.531521 5.377563 32 H 2.098955 2.151015 6.376201 9.609558 1.080718 33 H 3.231881 2.148046 6.120378 12.211299 3.147164 34 H 3.246911 4.988179 1.938030 8.134208 4.363367 35 H 5.105890 6.106421 3.316775 10.932325 6.143106 36 H 6.937316 8.959932 3.347609 7.717559 8.244821 37 H 6.873831 9.084484 4.065363 5.634831 8.089609 38 H 8.036491 10.276270 5.828171 3.489833 9.088290 39 H 6.612206 8.655796 4.887887 3.492759 7.471127 40 H 5.152408 7.215988 2.524634 5.646800 6.236296 41 H 4.136797 4.399734 4.942414 10.693352 4.476040 42 H 7.042204 6.038858 8.286375 14.894375 6.981730 43 H 6.665553 5.968068 7.441376 14.662621 6.889638 44 H 3.260238 3.972114 4.039277 10.879125 4.124437 45 H 2.515560 4.194341 2.734807 9.116824 3.750666 46 H 5.640239 6.899251 3.003173 9.652897 6.634545 47 H 6.653093 7.873710 3.486176 10.574096 7.728566 48 H 6.077393 6.861594 4.185592 11.333095 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342370 1.553597 0.000000 14 C 4.761212 2.549915 1.563996 0.000000 15 C 5.837057 3.921436 2.559827 1.535488 0.000000 16 C 5.440844 2.967386 2.521409 1.506384 2.487597 17 C 7.217629 4.773401 4.810868 3.917145 4.684922 18 C 6.661488 4.353976 4.257725 3.669283 4.360463 19 C 10.318090 8.893494 8.893407 8.911172 9.277879 20 C 7.362426 5.317699 5.263334 4.931992 5.495725 21 C 8.331444 6.337379 6.493743 6.138071 6.787771 22 C 9.200944 7.409603 7.556378 7.334694 7.902964 23 C 9.203177 7.604196 7.591269 7.529408 7.943124 24 C 8.334776 6.780131 6.573086 6.590079 6.879349 25 C 7.371517 5.594295 5.324976 5.230496 5.568338 26 C 3.217763 2.512143 1.526223 2.538039 3.004376 27 C 3.596394 3.566504 2.532742 3.629393 3.683231 28 C 4.231120 4.701382 3.806290 4.779457 4.687046 29 C 4.541363 5.062985 4.350544 5.133887 5.128796 30 C 4.241866 4.382727 3.848984 4.427801 4.661913 31 C 3.585152 3.107794 2.563065 3.125044 3.627286 32 H 3.130871 4.459233 5.201453 6.632905 7.612507 33 H 1.080515 2.856852 3.532123 4.814561 5.835181 34 H 4.351393 2.648780 1.924642 2.495964 3.085113 35 H 4.879941 2.752048 2.166730 1.092269 2.154954 36 H 8.142236 5.731529 5.869899 4.953889 5.684896 37 H 8.570658 6.485512 6.781887 6.303513 7.067798 38 H 10.029252 8.262040 8.512853 8.264404 8.883782 39 H 8.587152 7.243900 6.918319 7.065660 7.216537 40 H 6.837661 5.128115 4.621471 4.608462 4.789157 41 H 3.894968 3.805268 2.724303 3.871285 3.833744 42 H 5.364993 6.107460 5.433378 6.185753 6.097086 43 H 4.901237 5.065831 4.698201 5.102191 5.375193 44 H 2.739454 1.090525 2.189897 2.811089 4.229448 45 H 3.310250 1.090396 2.180602 2.759705 4.196305 46 H 6.013941 4.218050 2.779538 2.168792 1.091947 47 H 6.795748 4.716554 3.511106 2.172222 1.092441 48 H 5.800308 4.242885 2.824223 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735583 6.614194 5.702976 0.000000 20 C 3.596480 2.537589 1.474752 4.228311 0.000000 21 C 4.717082 3.035115 2.503618 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453672 2.420809 23 C 6.316785 5.203117 4.267286 1.435699 2.792613 24 C 5.538077 4.939000 3.764647 2.454370 2.420718 25 C 4.155344 3.756378 2.486702 3.720909 1.399618 26 C 3.866607 6.243165 5.750374 10.265631 6.752728 27 C 4.883027 7.242784 6.558797 10.508431 7.369684 28 C 6.138810 8.536377 7.912812 11.845116 8.751361 29 C 6.585608 8.990818 8.553188 12.888485 9.542938 30 C 5.873503 8.211961 7.955605 12.700198 9.081675 31 C 4.526802 6.845972 6.598003 11.456167 7.748381 32 H 6.799573 7.999793 7.096168 8.866386 7.171448 33 H 5.699195 7.612380 7.191524 11.226168 8.044363 34 H 2.462910 4.205610 3.185736 7.077270 3.780470 35 H 2.119923 4.266236 4.328775 9.791511 5.699085 36 H 3.490192 1.079738 2.208319 6.610859 2.939436 37 H 4.822908 2.753829 2.728972 4.585133 2.160758 38 H 6.860112 5.077922 4.649085 2.674425 3.403839 39 H 6.179635 5.875489 4.633397 2.675657 3.403790 40 H 3.777268 4.022324 2.685845 4.594620 2.150440 41 H 4.905398 7.146790 6.288571 9.751936 6.912538 42 H 7.650974 10.058724 9.631174 13.907587 10.615026 43 H 6.516472 8.769526 8.653841 13.590517 9.854907 44 H 3.359514 5.097934 4.953300 9.791578 6.061332 45 H 2.575739 3.926612 3.505871 8.032618 4.421671 46 H 2.772004 4.808323 4.204395 8.591962 5.104576 47 H 2.697876 4.501955 4.416646 9.466574 5.610845 48 H 3.440266 5.717017 5.413290 10.251231 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386168 0.000000 26 C 8.008383 9.046018 9.003646 7.910687 6.707541 27 C 8.683881 9.587490 9.346293 8.141022 7.064534 28 C 10.067100 10.971017 10.707401 9.482187 8.429858 29 C 10.820966 11.824551 11.688007 10.518424 9.384677 30 C 10.294407 11.398322 11.424212 10.348707 9.125646 31 C 8.937425 10.065581 10.151249 9.126104 7.870852 32 H 7.926285 8.358449 8.084596 7.338302 6.851589 33 H 9.043210 9.999676 10.059163 9.171732 8.125511 34 H 5.098535 5.984144 5.823926 4.714577 3.533869 35 H 6.793267 8.061612 8.386635 7.535251 6.162741 36 H 2.942368 4.261484 5.271863 5.280227 4.280296 37 H 1.084487 2.133644 3.385888 3.872655 3.401376 38 H 2.147263 1.083896 2.156817 3.407376 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391186 2.142872 1.083571 41 H 8.245501 9.034206 8.661028 7.403046 6.428340 42 H 11.899090 12.891598 12.727197 11.538056 10.426130 43 H 11.020427 12.176504 12.285923 11.256923 10.001176 44 H 6.998534 8.151194 8.472327 7.719820 6.495320 45 H 5.339985 6.428748 6.725960 6.025180 4.851245 46 H 6.463417 7.450196 7.320481 6.160211 4.928922 47 H 6.816510 7.973354 8.115746 7.142515 5.826574 48 H 7.844928 8.947016 8.939304 7.825642 6.543497 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824749 2.428692 1.385055 0.000000 30 C 2.442838 2.786048 2.381188 1.390393 0.000000 31 C 1.394814 2.379017 2.720873 2.393843 1.384227 32 H 5.572006 5.508204 6.292289 7.062178 7.113092 33 H 3.039433 3.518939 3.893950 3.885972 3.446336 34 H 3.197162 3.608525 4.993067 5.876729 5.635445 35 H 2.757142 4.038904 4.997525 5.053971 4.097887 36 H 7.296659 8.317859 9.606343 10.030242 9.206804 37 H 8.305356 9.121403 10.489991 11.129273 10.478430 38 H 10.017198 10.603392 11.987702 12.811007 12.339065 39 H 8.138949 8.185125 9.473618 10.602835 10.574578 40 H 5.903120 6.145459 7.489240 8.493160 8.325182 41 H 2.145677 1.081631 2.146287 3.402937 3.867574 42 H 3.907719 3.404378 2.147169 1.083164 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748577 3.987428 4.922205 4.980779 4.053142 45 H 3.461183 4.469654 5.690323 6.120449 5.429132 46 H 3.332295 3.678809 4.772526 5.478572 5.250820 47 H 4.011292 4.743931 5.668859 5.992919 5.429119 48 H 2.669424 3.206032 3.958379 4.274029 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416149 0.000000 33 H 2.987716 4.161772 0.000000 34 H 4.435532 4.998957 4.917427 0.000000 35 H 2.822246 7.125994 4.727926 3.497596 0.000000 36 H 7.843295 8.811794 8.542858 5.245377 5.211419 37 H 9.099585 8.383200 9.217182 5.628653 6.805499 38 H 10.991844 9.103548 10.832825 7.004695 8.928712 39 H 9.428088 7.388042 9.449340 5.000191 8.073216 40 H 7.128158 6.501687 7.550436 2.759054 5.623689 41 H 3.366856 5.163926 4.095385 3.167667 4.521618 42 H 3.386798 7.823002 4.648107 6.929942 6.061522 43 H 2.135388 7.906728 3.970921 6.557123 4.570415 44 H 2.817130 5.159659 2.705671 3.630516 2.567539 45 H 4.112103 4.598764 3.800786 2.535825 3.068438 46 H 4.260257 7.381318 6.168648 2.655960 3.061226 47 H 4.435396 8.581534 6.759736 3.899528 2.514275 48 H 3.079922 7.835950 5.637751 3.749948 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.336727 0.000000 38 H 4.727138 2.458316 0.000000 39 H 6.290710 4.956592 4.301983 0.000000 40 H 4.746249 4.297255 4.956165 2.472962 0.000000 41 H 8.222518 8.794612 10.072405 7.344612 5.464569 42 H 11.094231 12.212369 13.882506 11.581849 9.514976 43 H 9.715146 11.120580 13.085378 11.535338 9.242414 44 H 5.988277 7.000951 8.947622 8.244682 6.076834 45 H 4.832398 5.443991 7.240932 6.600508 4.560134 46 H 5.819342 6.901137 8.477547 6.381310 4.040886 47 H 5.394055 7.007691 8.907821 7.553331 5.155139 48 H 6.714876 8.126434 9.937833 8.087007 5.700757 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469846 5.977555 4.533225 0.000000 45 H 4.538868 7.175527 6.084885 1.772509 0.000000 46 H 3.518108 6.438939 6.085547 4.762018 4.407689 47 H 4.912458 6.912951 6.010027 4.911784 4.850878 48 H 3.563419 5.175731 4.578551 4.426086 4.754446 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321933 0.0729797 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410081731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985546548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000028 0.000023 -0.000029 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3667 3666. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001037 0.000001736 0.000000991 2 9 0.000000636 0.000001368 0.000000483 3 9 -0.000000636 -0.000000134 -0.000000831 4 8 -0.000000109 -0.000001783 0.000000862 5 7 0.000001017 0.000002350 -0.000000539 6 7 0.000002980 -0.000000856 0.000000266 7 7 0.000000477 -0.000001537 -0.000000223 8 7 0.000000354 0.000000625 -0.000000463 9 7 0.000000886 -0.000002934 -0.000001047 10 6 0.000001735 -0.000001660 0.000001131 11 6 0.000001214 -0.000000585 -0.000000144 12 6 -0.000000028 -0.000000046 0.000000563 13 6 -0.000000235 0.000001695 -0.000000271 14 6 -0.000000414 0.000001309 0.000000731 15 6 -0.000000932 0.000002058 0.000000635 16 6 -0.000000855 0.000000946 0.000000153 17 6 0.000000312 0.000000811 -0.000000102 18 6 0.000000144 -0.000000604 0.000000024 19 6 -0.000001009 -0.000002821 -0.000001894 20 6 -0.000000428 -0.000000051 0.000000579 21 6 -0.000000018 -0.000001364 -0.000001140 22 6 0.000000033 -0.000000865 -0.000000757 23 6 -0.000000468 -0.000001158 -0.000001388 24 6 -0.000000868 -0.000001583 -0.000001440 25 6 0.000000322 -0.000000919 -0.000000900 26 6 -0.000000867 0.000000887 0.000000405 27 6 -0.000000236 -0.000000246 -0.000000451 28 6 -0.000000973 0.000000363 0.000000884 29 6 -0.000000741 0.000001506 -0.000000142 30 6 0.000000148 0.000001376 0.000001486 31 6 0.000000230 0.000001110 0.000000369 32 1 0.000002050 -0.000001709 -0.000000382 33 1 0.000001567 0.000000158 0.000001232 34 1 -0.000000239 -0.000000163 -0.000000941 35 1 -0.000000488 0.000000631 0.000000901 36 1 0.000000460 0.000000903 0.000000444 37 1 0.000001045 -0.000000434 0.000000314 38 1 0.000000395 -0.000001325 -0.000000275 39 1 -0.000000506 -0.000002017 -0.000001557 40 1 -0.000000654 -0.000000984 -0.000000576 41 1 -0.000000806 -0.000000312 -0.000000583 42 1 -0.000000732 0.000001087 0.000000573 43 1 0.000000012 0.000001941 0.000001163 44 1 0.000000916 -0.000000089 0.000000953 45 1 0.000000838 0.000000172 0.000001052 46 1 -0.000001572 0.000000316 -0.000000381 47 1 -0.000001556 0.000001589 0.000000232 48 1 -0.000001363 0.000001240 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002980 RMS 0.000001041 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 0.000002165 RMS 0.000000454 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.93D-10 DEPred=-3.67D-11 R=-5.25D+00 Trust test=-5.25D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00054 0.00253 0.00336 0.00364 0.00478 Eigenvalues --- 0.00683 0.00847 0.01012 0.01288 0.01525 Eigenvalues --- 0.01762 0.01796 0.01842 0.01998 0.02082 Eigenvalues --- 0.02109 0.02138 0.02153 0.02162 0.02192 Eigenvalues --- 0.02206 0.02221 0.02227 0.02239 0.02251 Eigenvalues --- 0.02258 0.02264 0.02297 0.02337 0.02382 Eigenvalues --- 0.02666 0.02804 0.03129 0.03780 0.04436 Eigenvalues --- 0.04893 0.05016 0.05092 0.05398 0.05434 Eigenvalues --- 0.05599 0.05713 0.06250 0.06620 0.07029 Eigenvalues --- 0.07810 0.08286 0.08745 0.09058 0.11785 Eigenvalues --- 0.12783 0.13512 0.14655 0.15200 0.15419 Eigenvalues --- 0.15636 0.15753 0.15814 0.15950 0.16004 Eigenvalues --- 0.16015 0.16040 0.16048 0.16178 0.17633 Eigenvalues --- 0.17980 0.19055 0.19499 0.21061 0.21223 Eigenvalues --- 0.21592 0.21867 0.22321 0.22790 0.23015 Eigenvalues --- 0.23258 0.23993 0.24316 0.24672 0.25005 Eigenvalues --- 0.25089 0.25229 0.25853 0.26195 0.27161 Eigenvalues --- 0.27668 0.29017 0.29754 0.30564 0.31478 Eigenvalues --- 0.32454 0.33479 0.34225 0.34322 0.34578 Eigenvalues --- 0.34624 0.34743 0.34769 0.35248 0.35382 Eigenvalues --- 0.35475 0.35502 0.35554 0.35600 0.35620 Eigenvalues --- 0.35751 0.35904 0.36113 0.36447 0.37013 Eigenvalues --- 0.38062 0.38900 0.39489 0.40655 0.41918 Eigenvalues --- 0.43270 0.43696 0.44842 0.45443 0.45916 Eigenvalues --- 0.46099 0.46990 0.47383 0.47833 0.48034 Eigenvalues --- 0.48219 0.48379 0.48707 0.50014 0.50326 Eigenvalues --- 0.52649 0.53213 0.53383 0.54856 0.59555 Eigenvalues --- 0.60555 0.66399 1.26514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-1.13317121D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08460 0.32098 0.02526 0.43519 0.13396 Iteration 1 RMS(Cart)= 0.00005126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00001 0.00000 0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91554 0.00000 -0.00001 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00001 0.00000 0.00001 1.90776 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 -0.00001 0.00000 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92198 0.00000 0.00001 0.00000 0.00001 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00001 2.14496 A41 2.15356 0.00000 -0.00001 0.00000 -0.00001 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 -0.00001 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14259 0.00000 -0.00001 0.00000 -0.00001 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11230 0.00000 -0.00001 0.00000 -0.00001 -3.11231 D5 1.24830 0.00000 0.00000 0.00001 0.00001 1.24831 D6 -0.86634 0.00000 0.00000 0.00001 0.00001 -0.86633 D7 -2.96655 0.00000 0.00001 0.00001 0.00002 -2.96654 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08553 0.00000 0.00000 0.00000 0.00000 3.08553 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00001 0.00000 0.00001 3.14110 D12 -3.08009 0.00000 0.00000 0.00000 0.00000 -3.08009 D13 0.06784 0.00000 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0.00000 -0.01462 D70 3.13815 0.00000 -0.00002 0.00000 -0.00002 3.13813 D71 3.10377 0.00000 0.00001 0.00000 0.00001 3.10378 D72 -0.02665 0.00000 -0.00001 0.00000 -0.00001 -0.02666 D73 2.83216 0.00000 0.00001 0.00001 0.00003 2.83219 D74 -0.30764 0.00000 0.00002 0.00001 0.00003 -0.30761 D75 -0.32111 0.00000 0.00003 0.00001 0.00004 -0.32106 D76 2.82227 0.00000 0.00004 0.00001 0.00005 2.82232 D77 3.13159 0.00000 0.00001 0.00000 0.00001 3.13161 D78 -0.02915 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01178 0.00000 0.00001 0.00000 0.00001 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 -0.00001 0.00000 -0.00001 -3.13523 D82 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00141 0.00000 0.00001 0.00000 0.00001 0.00142 D104 3.13654 0.00000 0.00001 0.00000 0.00001 3.13655 D105 -0.02329 0.00000 -0.00001 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 -0.00001 3.10759 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13278 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 -0.00001 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13197 0.00000 0.00001 0.00000 0.00001 3.13198 D122 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.437907D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926238 6.673692 2 9 0 -2.014836 10.809361 2.836355 3 9 0 2.403560 9.481231 -0.007307 4 8 0 1.073324 8.394741 4.462049 5 7 0 1.118722 11.163833 5.087796 6 7 0 2.143232 10.900673 5.930135 7 7 0 2.713887 12.533225 4.472632 8 7 0 -0.509836 7.358276 6.485078 9 7 0 3.787393 4.284618 11.983379 10 6 0 3.070917 11.746359 5.522152 11 6 0 1.479626 12.132305 4.227397 12 6 0 -0.105599 10.394859 5.142201 13 6 0 -0.065295 9.168645 4.189080 14 6 0 -1.364274 8.316384 4.369067 15 6 0 -1.369609 7.100450 3.431411 16 6 0 -1.497269 7.857336 5.797625 17 6 0 -2.208352 7.236634 8.038629 18 6 0 -0.889749 7.008708 7.764421 19 6 0 2.997204 4.747605 11.271980 20 6 0 0.110850 6.432130 8.681619 21 6 0 -0.107468 6.402898 10.064232 22 6 0 0.833238 5.848464 10.917197 23 6 0 2.017877 5.319976 10.391898 24 6 0 2.251834 5.352210 9.013040 25 6 0 1.301843 5.905451 8.168706 26 6 0 0.057831 9.654018 2.747343 27 6 0 1.183264 9.331012 1.991463 28 6 0 1.306141 9.807521 0.696396 29 6 0 0.343039 10.607144 0.103591 30 6 0 -0.785385 10.935819 0.846440 31 6 0 -0.906449 10.458285 2.140034 32 1 0 4.037443 11.801979 6.002450 33 1 0 0.820417 12.508994 3.458593 34 1 0 0.916331 7.957453 5.317649 35 1 0 -2.220435 8.952045 4.132479 36 1 0 -2.756598 7.023062 8.943972 37 1 0 -1.010506 6.831417 10.484952 38 1 0 0.658967 5.831195 11.986853 39 1 0 3.171036 4.943569 8.609177 40 1 0 1.477131 5.927173 7.099628 41 1 0 1.959031 8.713490 2.423641 42 1 0 0.474332 10.962677 -0.911101 43 1 0 -1.570784 11.558102 0.434472 44 1 0 -0.944909 11.045772 4.894986 45 1 0 -0.214876 10.059246 6.173893 46 1 0 -0.487700 6.482559 3.612507 47 1 0 -2.263825 6.495544 3.598422 48 1 0 -1.361991 7.422319 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651713 4.243819 4.788019 0.000000 5 N 5.467710 3.874767 5.517429 2.839276 0.000000 6 N 5.980941 5.183564 6.110303 3.095105 1.352187 7 N 7.656837 5.292440 5.429625 4.451810 2.190482 8 N 2.553376 5.242918 7.426027 2.770073 4.368851 9 N 9.349628 12.645401 13.141397 8.990533 10.099231 10 C 7.258058 5.827208 6.012578 4.043210 2.083043 11 C 6.608448 3.987034 5.080804 3.766899 1.344796 12 C 4.095286 3.022238 5.800692 2.419285 1.446805 13 C 4.035218 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997894 5.891187 2.440629 3.845752 15 C 3.718433 3.811355 5.632913 2.950478 5.044450 16 C 1.733991 4.213247 7.179884 2.946271 4.275534 17 C 1.718385 6.313911 9.541752 4.990244 5.932936 18 C 2.539957 6.324288 8.795397 4.084166 5.335105 19 C 8.192654 11.533654 12.246711 7.961034 9.107184 20 C 3.986522 7.605643 9.489519 4.752155 6.026640 21 C 4.705035 8.677394 10.826694 6.061862 6.995353 22 C 6.079276 9.900608 11.619282 6.943350 7.894085 23 C 6.761465 10.172627 11.207509 6.746071 7.943088 24 C 6.292606 9.280970 9.921618 5.599768 7.103974 25 C 4.975589 7.967600 8.991506 4.470804 6.097222 26 C 5.263407 2.374592 3.622209 2.357377 2.980394 27 C 6.428858 3.623147 2.346651 2.644331 3.598704 28 C 7.598820 4.075782 1.343872 4.028684 4.599902 29 C 7.840698 3.615033 2.350686 4.942084 5.074828 30 C 6.919825 2.342500 3.607504 4.794216 4.654752 31 C 5.595999 1.355226 4.064711 3.683676 3.645327 32 H 8.055200 6.902139 6.646249 4.771594 3.124541 33 H 6.773013 3.363716 4.866843 4.242401 2.133717 34 H 4.137096 4.783507 5.734885 0.973612 3.220972 35 H 2.847015 2.274165 6.228900 3.356793 4.117597 36 H 2.454659 7.224213 10.620510 6.052887 6.858147 37 H 4.432946 8.679502 11.347461 6.562141 7.241045 38 H 6.778576 10.754672 12.658051 7.960285 8.731861 39 H 7.115231 9.727602 9.768479 5.788752 7.436652 40 H 4.914428 7.362411 7.999883 3.634388 5.621257 41 H 6.572387 4.511610 2.587768 2.245258 3.715914 42 H 8.874972 4.501433 2.594889 5.985301 6.036759 43 H 7.357880 2.554768 4.505993 5.763639 5.389092 44 H 4.133549 2.332079 6.139422 3.359861 2.075979 45 H 3.537291 3.865447 6.737770 2.713015 2.044066 46 H 4.210347 4.653576 5.518557 2.610547 5.164435 47 H 3.469083 4.387683 6.610605 3.935653 5.954224 48 H 4.613163 3.478447 4.914706 3.343573 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460416 6.420469 0.000000 9 N 9.116864 11.207286 7.625278 0.000000 10 C 1.319937 1.359456 5.744936 9.896382 0.000000 11 C 2.203772 1.320711 5.643265 11.272411 2.087475 12 C 2.435966 3.601449 3.344781 9.964544 3.472920 13 C 3.302845 4.373175 2.957475 9.972363 4.272882 14 C 4.627968 5.867186 2.474982 10.038554 5.724094 15 C 5.746770 6.875618 3.182855 10.375921 6.758250 16 C 4.746863 6.430660 1.302565 8.885692 6.005723 17 C 6.066895 8.062175 2.305054 7.760439 7.385186 18 C 5.264121 7.371727 1.379584 6.862648 6.569626 19 C 8.192973 10.340565 6.483006 1.159674 9.058063 20 C 5.627532 7.855873 2.463289 5.387986 6.854580 21 C 6.510483 8.763958 3.726257 4.831168 7.699688 22 C 7.218843 9.473928 4.871043 3.508474 8.300536 23 C 7.146133 9.356982 5.080083 2.595374 8.131526 24 C 6.348349 8.508571 4.247554 3.510072 7.330917 25 C 5.538174 7.718952 2.868359 4.832886 6.652073 26 C 4.004150 4.280314 4.423047 11.315673 4.599581 27 C 4.347242 4.330493 5.191421 11.492866 4.675778 28 C 5.411814 4.865302 6.542585 12.808398 5.491944 29 C 6.105364 5.330969 7.211512 13.891266 6.172515 30 C 5.867026 5.286387 6.683486 13.754279 6.114764 31 C 4.884785 4.780504 5.352267 12.531471 5.377481 32 H 2.098956 2.151015 6.376298 9.609617 1.080719 33 H 3.231882 2.148044 6.120382 12.211277 3.147164 34 H 3.246994 4.988281 1.938003 8.134166 4.363470 35 H 5.105910 6.106398 3.316772 10.932315 6.143109 36 H 6.937393 8.959966 3.347606 7.717571 8.244897 37 H 6.873956 9.084587 4.065371 5.634829 8.089750 38 H 8.036571 10.276353 5.828173 3.489838 9.088401 39 H 6.612165 8.655800 4.887886 3.492757 7.471124 40 H 5.152388 7.215996 2.524632 5.646797 6.236306 41 H 4.136810 4.399835 4.942386 10.693288 4.476087 42 H 7.042130 6.038775 8.286360 14.894310 6.981630 43 H 6.665467 5.967915 7.441369 14.662567 6.889508 44 H 3.260246 3.972114 4.039221 10.879026 4.124441 45 H 2.515570 4.194344 2.734789 9.116722 3.750674 46 H 5.640296 6.899314 3.003171 9.652920 6.634614 47 H 6.653135 7.873719 3.486196 10.574163 7.728601 48 H 6.077394 6.861580 4.185589 11.333105 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559829 1.535487 0.000000 16 C 5.440853 2.967381 2.521408 1.506384 2.487597 17 C 7.217636 4.773390 4.810861 3.917144 4.684921 18 C 6.661511 4.353957 4.257713 3.669281 4.360465 19 C 10.318090 8.893427 8.893366 8.911166 9.277901 20 C 7.362448 5.317664 5.263312 4.931989 5.495734 21 C 8.331484 6.337361 6.493731 6.138070 6.787775 22 C 9.200973 7.409568 7.556357 7.334692 7.902974 23 C 9.203185 7.604137 7.591232 7.529402 7.943143 24 C 8.334769 6.780059 6.573040 6.590072 6.879373 25 C 7.371515 5.594230 5.324934 5.230491 5.568360 26 C 3.217758 2.512151 1.526222 2.538038 3.004371 27 C 3.596453 3.566523 2.532742 3.629382 3.683207 28 C 4.231156 4.701400 3.806290 4.779447 4.687022 29 C 4.541335 5.062997 4.350544 5.133885 5.128786 30 C 4.241783 4.382729 3.848984 4.427804 4.661915 31 C 3.585077 3.107795 2.563065 3.125049 3.627290 32 H 3.130872 4.459240 5.201463 6.632938 7.612544 33 H 1.080514 2.856853 3.532142 4.814542 5.835178 34 H 4.351476 2.648786 1.924642 2.495957 3.085105 35 H 4.879909 2.752050 2.166737 1.092269 2.154949 36 H 8.142238 5.731515 5.869892 4.953888 5.684897 37 H 8.570716 6.485519 6.781892 6.303518 7.067799 38 H 10.029289 8.262012 8.512837 8.264402 8.883789 39 H 8.587129 7.243812 6.918263 7.065653 7.216568 40 H 6.837645 5.128038 4.621419 4.608457 4.789188 41 H 3.895081 3.805295 2.724305 3.871270 3.833711 42 H 5.364961 6.107472 5.433378 6.185751 6.097076 43 H 4.901121 5.065828 4.698200 5.102197 5.375200 44 H 2.739452 1.090524 2.189892 2.811052 4.229419 45 H 3.310251 1.090397 2.180602 2.759725 4.196318 46 H 6.013992 4.218063 2.779554 2.168797 1.091947 47 H 6.795742 4.716550 3.511108 2.172221 1.092441 48 H 5.800294 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243160 5.750361 10.265585 6.752705 27 C 4.883016 7.242768 6.558775 10.508377 7.369653 28 C 6.138800 8.536364 7.912792 11.845058 8.751330 29 C 6.585605 8.990815 8.553176 12.888432 9.542915 30 C 5.873506 8.211966 7.955599 12.700152 9.081657 31 C 4.526806 6.845977 6.597999 11.456125 7.748365 32 H 6.799647 7.999898 7.096282 8.866466 7.171566 33 H 5.699181 7.612356 7.191521 11.226156 8.044363 34 H 2.462897 4.205586 3.185708 7.077231 3.780437 35 H 2.119923 4.266239 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939437 37 H 4.822913 2.753822 2.728975 4.585131 2.160759 38 H 6.860112 5.077918 4.649085 2.674428 3.403840 39 H 6.179638 5.875499 4.633399 2.675656 3.403791 40 H 3.777274 4.022338 2.685850 4.594618 2.150442 41 H 4.905382 7.146767 6.288542 9.751879 6.912501 42 H 7.650971 10.058721 9.631162 13.907532 10.615002 43 H 6.516478 8.769537 8.653840 13.590473 9.854893 44 H 3.359462 5.097874 4.953240 9.791486 6.061264 45 H 2.575755 3.926618 3.505854 8.032526 4.421624 46 H 2.771999 4.808308 4.204387 8.591981 5.104577 47 H 2.697884 4.501969 4.416669 9.466636 5.610882 48 H 3.440268 5.717020 5.413290 10.251240 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045995 9.003607 7.910637 6.707496 27 C 8.683861 9.587460 9.346245 8.140961 7.064479 28 C 10.067080 10.970987 10.707352 9.482125 8.429803 29 C 10.820952 11.824526 11.687963 10.518370 9.384631 30 C 10.294399 11.398302 11.424174 10.348659 9.125607 31 C 8.937418 10.065563 10.151215 9.126060 7.870815 32 H 7.926439 8.358589 8.084693 7.338363 6.851658 33 H 9.043221 9.999681 10.059156 9.171718 8.125498 34 H 5.098515 5.984119 5.823889 4.714528 3.533816 35 H 6.793267 8.061609 8.386629 7.535243 6.162736 36 H 2.942359 4.261481 5.271869 5.280238 4.280308 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245477 9.034173 8.660977 7.402980 6.428277 42 H 11.899077 12.891572 12.727152 11.538000 10.426083 43 H 11.020422 12.176486 12.285888 11.256879 10.001141 44 H 6.998478 8.151126 8.472242 7.719727 6.495232 45 H 5.339958 6.428699 6.725878 6.025081 4.851157 46 H 6.463411 7.450198 7.320496 6.160235 4.928942 47 H 6.816535 7.973392 8.115802 7.142582 5.826636 48 H 7.844928 8.947020 8.939311 7.825652 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571963 5.508179 6.292224 7.062067 7.112971 33 H 3.039457 3.519048 3.894049 3.885996 3.446277 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757148 4.038902 4.997524 5.053977 4.097899 36 H 7.296654 8.317844 9.606330 10.030240 9.206811 37 H 8.305361 9.121401 10.489990 11.129279 10.478441 38 H 10.017180 10.603369 11.987678 12.810988 12.339050 39 H 8.138887 8.185049 9.473540 10.602765 10.574517 40 H 5.903065 6.145391 7.489174 8.493105 8.325135 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987475 4.922260 4.980830 4.053179 45 H 3.461188 4.469658 5.690328 6.120460 5.429145 46 H 3.332307 3.678803 4.772520 5.478578 5.250835 47 H 4.011282 4.743903 5.668828 5.992899 5.429110 48 H 2.669411 3.205995 3.958342 4.274012 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416061 0.000000 33 H 2.987653 4.161771 0.000000 34 H 4.435530 4.999067 4.917501 0.000000 35 H 2.822260 7.126006 4.727874 3.497592 0.000000 36 H 7.843301 8.811901 8.542826 5.245351 5.211421 37 H 9.099597 8.383382 9.217206 5.628648 6.805506 38 H 10.991830 9.103704 10.832834 7.004676 8.928710 39 H 9.428032 7.388063 9.449317 5.000134 8.073207 40 H 7.128114 6.501718 7.550416 2.758982 5.623685 41 H 3.366856 5.163955 4.095537 3.167664 4.521612 42 H 3.386798 7.822876 4.648129 6.929940 6.061527 43 H 2.135388 7.906584 3.970812 6.557121 4.570430 44 H 2.817157 5.159666 2.705664 3.630505 2.567504 45 H 4.112119 4.598775 3.800783 2.535807 3.068474 46 H 4.260273 7.381394 6.168694 2.655961 3.061226 47 H 4.435390 8.581584 6.759710 3.899527 2.514259 48 H 3.079923 7.835947 5.637737 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222494 8.794605 10.072379 7.344529 5.464489 42 H 11.094230 12.212375 13.882486 11.581777 9.514919 43 H 9.715160 11.120594 13.085364 11.535281 9.242373 44 H 5.988214 7.000915 8.947559 8.244580 6.076741 45 H 4.832401 5.444000 7.240892 6.600391 4.560033 46 H 5.819326 6.901126 8.477546 6.381344 4.040919 47 H 5.394071 7.007704 8.907853 7.553410 5.155215 48 H 6.714882 8.126435 9.937835 8.087020 5.700770 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977608 4.533253 0.000000 45 H 4.538868 7.175538 6.084900 1.772508 0.000000 46 H 3.518089 6.438944 6.085566 4.762006 4.407700 47 H 4.912424 6.912929 6.010023 4.911740 4.850898 48 H 3.563370 5.175713 4.578560 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412969936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988434133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000001 -0.000019 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3588 3392. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000010 0.000001301 0.000000796 2 9 0.000000275 0.000001593 0.000001121 3 9 -0.000001149 0.000000120 -0.000000321 4 8 -0.000000389 -0.000000102 -0.000000307 5 7 0.000001033 -0.000000442 0.000000433 6 7 0.000001220 -0.000000907 0.000000035 7 7 0.000001680 -0.000001092 0.000000150 8 7 -0.000000329 0.000000200 0.000000021 9 7 -0.000000386 -0.000002828 -0.000001910 10 6 0.000001539 -0.000001156 -0.000000236 11 6 0.000001369 -0.000000228 0.000000299 12 6 0.000000911 0.000000414 0.000000440 13 6 0.000000059 0.000000422 0.000000304 14 6 -0.000000346 0.000000994 0.000000370 15 6 -0.000001211 0.000001176 0.000000212 16 6 -0.000000182 0.000000802 0.000000435 17 6 0.000000189 0.000000700 0.000000446 18 6 -0.000000070 0.000000131 0.000000051 19 6 0.000000118 -0.000002477 -0.000001224 20 6 -0.000000103 -0.000000490 -0.000000368 21 6 0.000000334 -0.000000726 -0.000000330 22 6 0.000000138 -0.000001200 -0.000000674 23 6 -0.000000214 -0.000001730 -0.000001157 24 6 -0.000000595 -0.000001586 -0.000001241 25 6 -0.000000516 -0.000000966 -0.000000692 26 6 -0.000000164 0.000000667 0.000000313 27 6 -0.000000621 0.000000271 -0.000000003 28 6 -0.000000599 0.000000433 -0.000000150 29 6 -0.000000472 0.000001030 0.000000443 30 6 -0.000000153 0.000001402 0.000000794 31 6 0.000000072 0.000001152 0.000000646 32 1 0.000001658 -0.000001857 -0.000000380 33 1 0.000001337 0.000000134 0.000000586 34 1 -0.000000290 -0.000000263 -0.000000277 35 1 -0.000000200 0.000001466 0.000000751 36 1 0.000000215 0.000000786 0.000000567 37 1 0.000000601 -0.000000301 0.000000067 38 1 0.000000539 -0.000001404 -0.000000583 39 1 -0.000000811 -0.000001966 -0.000001448 40 1 -0.000000767 -0.000000871 -0.000000812 41 1 -0.000000734 -0.000000152 -0.000000411 42 1 -0.000000594 0.000001148 0.000000417 43 1 0.000000025 0.000001843 0.000001099 44 1 0.000001009 0.000000710 0.000000824 45 1 0.000000919 0.000000071 0.000000478 46 1 -0.000001502 0.000000780 -0.000000165 47 1 -0.000001470 0.000001591 0.000000343 48 1 -0.000001361 0.000001410 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 RMS 0.000000895 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 0.000000234 RMS 0.000000055 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 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -1.62D-10 DEPred=-2.44D-10 R= 6.66D-01 Trust test= 6.66D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00009 0.00200 0.00244 0.00292 Eigenvalues --- 0.00392 0.00568 0.00766 0.01189 0.01411 Eigenvalues --- 0.01652 0.01772 0.01843 0.01969 0.01986 Eigenvalues --- 0.02080 0.02134 0.02149 0.02155 0.02175 Eigenvalues --- 0.02182 0.02213 0.02219 0.02228 0.02245 Eigenvalues --- 0.02256 0.02279 0.02299 0.02323 0.02412 Eigenvalues --- 0.02531 0.03132 0.03231 0.04093 0.04298 Eigenvalues --- 0.04461 0.04793 0.04869 0.05042 0.05552 Eigenvalues --- 0.05677 0.05842 0.06226 0.06806 0.07485 Eigenvalues --- 0.07949 0.08610 0.08711 0.09361 0.10976 Eigenvalues --- 0.13101 0.13689 0.14061 0.14875 0.15134 Eigenvalues --- 0.15189 0.15525 0.15692 0.15908 0.15964 Eigenvalues --- 0.16013 0.16021 0.16054 0.16134 0.16234 Eigenvalues --- 0.17536 0.18608 0.19010 0.19359 0.21541 Eigenvalues --- 0.21579 0.21938 0.22037 0.22267 0.22656 Eigenvalues --- 0.23018 0.23503 0.23644 0.24352 0.24550 Eigenvalues --- 0.24694 0.25058 0.25526 0.25735 0.26250 Eigenvalues --- 0.27387 0.27538 0.28760 0.28922 0.30201 Eigenvalues --- 0.30664 0.32091 0.32962 0.34070 0.34334 Eigenvalues --- 0.34450 0.34543 0.34716 0.34919 0.35229 Eigenvalues --- 0.35473 0.35509 0.35525 0.35563 0.35601 Eigenvalues --- 0.35670 0.35745 0.35970 0.36056 0.36445 Eigenvalues --- 0.36677 0.38197 0.39757 0.40596 0.41707 Eigenvalues --- 0.42709 0.43533 0.44394 0.44894 0.45685 Eigenvalues --- 0.45877 0.46127 0.46701 0.47212 0.47582 Eigenvalues --- 0.48216 0.48299 0.48719 0.49552 0.52229 Eigenvalues --- 0.52714 0.52929 0.54366 0.56271 0.59256 Eigenvalues --- 0.59602 0.66969 1.26831 Eigenvalue 1 is 5.14D-12 Eigenvector: D6 D7 D5 D15 D16 1 -0.29360 -0.27850 -0.27792 0.27534 0.26389 D12 D14 D9 D65 D13 1 0.24846 0.24277 -0.22046 0.20623 0.20298 Eigenvalue 2 is 8.53D-05 Eigenvector: D19 D18 D17 D63 D67 1 0.27431 0.27024 0.26949 0.22555 0.20704 D31 D65 D34 D16 D60 1 0.18890 0.17018 0.16506 0.16167 -0.16006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-2.66137308D-12. DidBck=F Rises=F RFO-DIIS coefs: 2.05682 0.16088 -0.41011 0.01535 -0.82293 Iteration 1 RMS(Cart)= 0.00010278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95554 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 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-0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000533 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-5.208149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992065 7.926352 6.673755 2 9 0 -2.014862 10.809335 2.836244 3 9 0 2.403668 9.481234 -0.007222 4 8 0 1.073285 8.394770 4.462082 5 7 0 1.118643 11.163837 5.087822 6 7 0 2.143065 10.900746 5.930295 7 7 0 2.713877 12.533178 4.472717 8 7 0 -0.509849 7.358254 6.485061 9 7 0 3.787444 4.284526 11.983255 10 6 0 3.070793 11.746396 5.522340 11 6 0 1.479643 12.132233 4.227381 12 6 0 -0.105690 10.394873 5.142173 13 6 0 -0.065346 9.168649 4.189072 14 6 0 -1.364314 8.316362 4.369063 15 6 0 -1.369651 7.100416 3.431422 16 6 0 -1.497281 7.857340 5.797630 17 6 0 -2.208311 7.236755 8.038684 18 6 0 -0.889730 7.008755 7.764434 19 6 0 2.997253 4.747544 11.271874 20 6 0 0.110879 6.432154 8.681606 21 6 0 -0.107378 6.402977 10.064229 22 6 0 0.833340 5.848521 10.917164 23 6 0 2.017926 5.319956 10.391825 24 6 0 2.251824 5.352137 9.012956 25 6 0 1.301823 5.905404 8.168652 26 6 0 0.057819 9.654004 2.747332 27 6 0 1.183286 9.331007 1.991497 28 6 0 1.306212 9.807513 0.696435 29 6 0 0.343132 10.607131 0.103587 30 6 0 -0.785328 10.935790 0.846384 31 6 0 -0.906443 10.458259 2.139977 32 1 0 4.037270 11.802053 6.002732 33 1 0 0.820517 12.508855 3.458472 34 1 0 0.916284 7.957473 5.317673 35 1 0 -2.220491 8.952006 4.132485 36 1 0 -2.756531 7.023247 8.944057 37 1 0 -1.010374 6.831553 10.484980 38 1 0 0.659110 5.831292 11.986827 39 1 0 3.170982 4.943435 8.609057 40 1 0 1.477064 5.927088 7.099565 41 1 0 1.959044 8.713496 2.423706 42 1 0 0.474465 10.962667 -0.911099 43 1 0 -1.570715 11.558064 0.434379 44 1 0 -0.944985 11.045788 4.894908 45 1 0 -0.215012 10.059277 6.173864 46 1 0 -0.487751 6.482520 3.612530 47 1 0 -2.263873 6.495518 3.598440 48 1 0 -1.362031 7.422265 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898266 0.000000 3 F 8.727373 5.419645 0.000000 4 O 4.651664 4.243833 4.788005 0.000000 5 N 5.467578 3.874807 5.517419 2.839250 0.000000 6 N 5.980744 5.183614 6.110403 3.095157 1.352190 7 N 7.656709 5.292509 5.429589 4.451750 2.190485 8 N 2.553377 5.242985 7.425992 2.770040 4.368835 9 N 9.349621 12.645461 13.141238 8.990484 10.099227 10 C 7.257874 5.827270 6.012658 4.043214 2.083044 11 C 6.608355 3.987090 5.080696 3.766808 1.344794 12 C 4.095180 3.022254 5.800679 2.419281 1.446807 13 C 4.035174 2.884893 4.878793 1.403532 2.488043 14 C 2.848384 2.997942 5.891220 2.440632 3.845751 15 C 3.718484 3.811379 5.632983 2.950517 5.044468 16 C 1.733994 4.213308 7.179884 2.946240 4.275489 17 C 1.718384 6.313963 9.541731 4.990186 5.932805 18 C 2.539955 6.324348 8.795354 4.084115 5.335027 19 C 8.192646 11.533710 12.246557 7.960979 9.107167 20 C 3.986521 7.605704 9.489441 4.752102 6.026581 21 C 4.705039 8.677456 10.826594 6.061786 6.995251 22 C 6.079277 9.900666 11.619153 6.943273 7.893998 23 C 6.761461 10.172682 11.207373 6.746012 7.943054 24 C 6.292599 9.281022 9.921497 5.599734 7.103986 25 C 4.975582 7.967654 8.991414 4.470776 6.097227 26 C 5.263399 2.374595 3.622212 2.357373 2.980409 27 C 6.428853 3.623148 2.346652 2.644320 3.598705 28 C 7.598836 4.075778 1.343874 4.028672 4.599900 29 C 7.840741 3.615029 2.350687 4.942078 5.074834 30 C 6.919874 2.342496 3.607502 4.794215 4.654773 31 C 5.596027 1.355225 4.064711 3.683678 3.645354 32 H 8.054991 6.902205 6.646383 4.771623 3.124542 33 H 6.772973 3.363764 4.866610 4.242266 2.133714 34 H 4.137042 4.783536 5.734863 0.973609 3.220954 35 H 2.846989 2.274246 6.228972 3.356800 4.117606 36 H 2.454658 7.224259 10.620487 6.052823 6.857988 37 H 4.432958 8.679569 11.347369 6.562057 7.240905 38 H 6.778575 10.754729 12.657913 7.960198 8.731750 39 H 7.115218 9.727647 9.768349 5.788735 7.436705 40 H 4.914416 7.362458 7.999810 3.634392 5.621308 41 H 6.572366 4.511614 2.587764 2.245246 3.715906 42 H 8.875024 4.501426 2.594891 5.985295 6.036762 43 H 7.357947 2.554763 4.505991 5.763641 5.389118 44 H 4.133487 2.332091 6.139396 3.359858 2.075984 45 H 3.537129 3.865457 6.737762 2.713023 2.044058 46 H 4.210384 4.653602 5.518622 2.610607 5.164466 47 H 3.469166 4.387706 6.610691 3.935691 5.954232 48 H 4.613215 3.478457 4.914802 3.343616 5.238702 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460377 6.420418 0.000000 9 N 9.116834 11.207184 7.625264 0.000000 10 C 1.319936 1.359457 5.744877 9.896287 0.000000 11 C 2.203770 1.320712 5.643232 11.272356 2.087474 12 C 2.435968 3.601455 3.344809 9.964599 3.472922 13 C 3.302892 4.373167 2.957478 9.972358 4.272909 14 C 4.627979 5.867190 2.474981 10.038537 5.724102 15 C 5.746829 6.875638 3.182838 10.375872 6.758299 16 C 4.746792 6.430607 1.302564 8.885678 6.005651 17 C 6.066680 8.062019 2.305055 7.760436 7.384970 18 C 5.263981 7.371610 1.379584 6.862640 6.569472 19 C 8.192924 10.340452 6.482989 1.159676 9.057951 20 C 5.627415 7.855752 2.463285 5.387979 6.854430 21 C 6.510286 8.763781 3.726255 4.831163 7.699458 22 C 7.218671 9.473751 4.871035 3.508470 8.300316 23 C 7.146057 9.356857 5.080070 2.595372 8.131393 24 C 6.348361 8.508502 4.247539 3.510071 7.330870 25 C 5.538174 7.718887 2.868345 4.832882 6.652023 26 C 4.004231 4.280332 4.423046 11.315638 4.599650 27 C 4.347342 4.330480 5.191394 11.492772 4.675857 28 C 5.411910 4.865293 6.542564 12.808286 5.492027 29 C 6.105447 5.330983 7.211518 13.891188 6.172596 30 C 5.867100 5.286433 6.683512 13.754251 6.114844 31 C 4.884854 4.780553 5.352296 12.531467 5.377554 32 H 2.098956 2.151014 6.376227 9.609488 1.080718 33 H 3.231881 2.148045 6.120360 12.211231 3.147164 34 H 3.247022 4.988223 1.937966 8.134131 4.363454 35 H 5.105911 6.106434 3.316769 10.932302 6.143126 36 H 6.937131 8.959776 3.347607 7.717572 8.244634 37 H 6.873694 9.084376 4.065377 5.634823 8.089463 38 H 8.036359 10.276147 5.828164 3.489838 9.088138 39 H 6.612256 8.655776 4.887865 3.492764 7.471154 40 H 5.152477 7.215986 2.524614 5.646795 6.236341 41 H 4.136918 4.399794 4.942339 10.693165 4.476159 42 H 7.042210 6.038787 8.286365 14.894218 6.981710 43 H 6.665532 5.967977 7.441411 14.662563 6.889587 44 H 3.260232 3.972134 4.039286 10.879117 4.124439 45 H 2.515536 4.194339 2.734830 9.116820 3.750649 46 H 5.640385 6.899333 3.003137 9.652849 6.634681 47 H 6.653171 7.873735 3.486187 10.574121 7.728633 48 H 6.077484 6.861628 4.185575 11.333049 6.940769 11 12 13 14 15 11 C 0.000000 12 C 2.523597 0.000000 13 C 3.342348 1.553594 0.000000 14 C 4.761201 2.549910 1.564003 0.000000 15 C 5.837055 3.921443 2.559850 1.535488 0.000000 16 C 5.440815 2.967360 2.521393 1.506381 2.487602 17 C 7.217530 4.773311 4.810823 3.917142 4.684955 18 C 6.661433 4.353937 4.257694 3.669279 4.360472 19 C 10.318026 8.893471 8.893355 8.911147 9.277853 20 C 7.362372 5.317671 5.263299 4.931983 5.495724 21 C 8.331374 6.337340 6.493702 6.138065 6.787774 22 C 9.200866 7.409562 7.556328 7.334681 7.902958 23 C 9.203110 7.604169 7.591219 7.529387 7.943106 24 C 8.334727 6.780119 6.573043 6.590055 6.879323 25 C 7.371474 5.594283 5.324939 5.230476 5.568319 26 C 3.217724 2.512147 1.526222 2.538062 3.004407 27 C 3.596370 3.566515 2.532742 3.629406 3.683260 28 C 4.231073 4.701388 3.806289 4.779481 4.687086 29 C 4.541285 5.062987 4.350549 5.133934 5.128855 30 C 4.241782 4.382727 3.848990 4.427854 4.661968 31 C 3.585088 3.107797 2.563071 3.125091 3.627326 32 H 3.130870 4.459242 5.201504 6.632950 7.612609 33 H 1.080515 2.856856 3.532069 4.814526 5.835133 34 H 4.351405 2.648801 1.924651 2.495954 3.085124 35 H 4.879943 2.752039 2.166745 1.092270 2.154949 36 H 8.142109 5.731417 5.869847 4.953886 5.684940 37 H 8.570586 6.485468 6.781855 6.303521 7.067818 38 H 10.029164 8.261990 8.512800 8.264390 8.883778 39 H 8.587114 7.243897 6.918274 7.065628 7.216497 40 H 6.837636 5.128118 4.621440 4.608438 4.789130 41 H 3.894975 3.805288 2.724305 3.871283 3.833762 42 H 5.364909 6.107460 5.433382 6.185802 6.097149 43 H 4.901145 5.065830 4.698208 5.102251 5.375250 44 H 2.739485 1.090525 2.189890 2.811070 4.229432 45 H 3.310257 1.090396 2.180601 2.759702 4.196313 46 H 6.013978 4.218090 2.779588 2.168797 1.091945 47 H 6.795737 4.716549 3.511125 2.172220 1.092442 48 H 5.800302 4.242894 2.824243 2.173795 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226552 1.365962 0.000000 19 C 7.735569 6.614196 5.702969 0.000000 20 C 3.596478 2.537592 1.474751 4.228305 0.000000 21 C 4.717083 3.035117 2.503617 3.719893 1.400047 22 C 5.973004 4.411857 3.775556 2.453669 2.420805 23 C 6.316774 5.203122 4.267282 1.435696 2.792609 24 C 5.538064 4.939007 3.764645 2.454366 2.420718 25 C 4.155332 3.756385 2.486701 3.720902 1.399619 26 C 3.866608 6.243144 5.750348 10.265547 6.752684 27 C 4.883009 7.242740 6.558738 10.508283 7.369597 28 C 6.138806 8.536351 7.912763 11.844950 8.751276 29 C 6.585635 8.990832 8.553176 12.888357 9.542891 30 C 5.873548 8.211998 7.955621 12.700124 9.081664 31 C 4.526841 6.845998 6.598020 11.456119 7.748379 32 H 6.799565 7.999645 7.096099 8.866318 7.171382 33 H 5.699161 7.612304 7.191477 11.226103 8.044315 34 H 2.462860 4.205523 3.185654 7.077188 3.780386 35 H 2.119913 4.266219 4.328764 9.791488 5.699074 36 H 3.490190 1.079737 2.208317 6.610869 2.939440 37 H 4.822922 2.753835 2.728979 4.585125 2.160761 38 H 6.860106 5.077919 4.649078 2.674431 3.403833 39 H 6.179616 5.875495 4.633392 2.675660 3.403789 40 H 3.777253 4.022333 2.685847 4.594613 2.150444 41 H 4.905359 7.146719 6.288483 9.751755 6.912419 42 H 7.651005 10.058744 9.631164 13.907446 10.614976 43 H 6.516533 8.769589 8.653881 13.590468 9.854920 44 H 3.359484 5.097847 4.953267 9.791568 6.061315 45 H 2.575712 3.926503 3.505829 8.032612 4.421650 46 H 2.771992 4.808330 4.204380 8.591912 5.104549 47 H 2.697899 4.502032 4.416694 9.466597 5.610886 48 H 3.440276 5.717055 5.413297 10.251186 6.539387 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788418 2.425799 1.398937 0.000000 25 C 2.413843 2.788733 2.407915 1.386166 0.000000 26 C 8.008336 9.045954 9.003570 7.910610 6.707478 27 C 8.683788 9.587371 9.346157 8.140888 7.064421 28 C 10.067009 10.970895 10.707255 9.482040 8.429739 29 C 10.820917 11.824471 11.687899 10.518313 9.384593 30 C 10.294400 11.398289 11.424153 10.348640 9.125601 31 C 8.937426 10.065562 10.151211 9.126060 7.870823 32 H 7.926152 8.358310 8.084520 7.338302 6.851595 33 H 9.043161 9.999615 10.059098 9.171671 8.125455 34 H 5.098444 5.984050 5.823842 4.714505 3.533796 35 H 6.793260 8.061598 8.386615 7.535227 6.162720 36 H 2.942367 4.261490 5.271875 5.280243 4.280310 37 H 1.084486 2.133639 3.385883 3.872656 3.401379 38 H 2.147257 1.083897 2.156821 3.407380 3.872600 39 H 3.872394 3.407508 2.156286 1.083985 2.147812 40 H 3.395020 3.872288 3.391183 2.142869 1.083572 41 H 8.245373 9.034053 8.660860 7.402882 6.428197 42 H 11.899039 12.891512 12.727079 11.537933 10.426040 43 H 11.020448 12.176499 12.285889 11.256878 10.001151 44 H 6.998511 8.151170 8.472313 7.719816 6.495313 45 H 5.339949 6.428717 6.725948 6.025188 4.851250 46 H 6.463391 7.450162 7.320438 6.160165 4.928883 47 H 6.816557 7.973396 8.115777 7.142536 5.826599 48 H 7.844925 8.947000 8.939268 7.825596 6.543461 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405874 1.385408 0.000000 29 C 2.824755 2.428694 1.385056 0.000000 30 C 2.442842 2.786047 2.381183 1.390391 0.000000 31 C 1.394815 2.379015 2.720869 2.393843 1.384228 32 H 5.572053 5.508294 6.292349 7.062181 7.113072 33 H 3.039343 3.518855 3.893841 3.885834 3.446198 34 H 3.197160 3.608508 4.993049 5.876723 5.635448 35 H 2.757199 4.038957 4.997597 5.054070 4.097993 36 H 7.296633 8.317812 9.606315 10.030256 9.206842 37 H 8.305328 9.121330 10.489925 11.129254 10.478451 38 H 10.017132 10.603272 11.987578 12.810927 12.339034 39 H 8.138861 8.184975 9.473448 10.602698 10.574488 40 H 5.903057 6.145349 7.489123 8.493074 8.325129 41 H 2.145681 1.081630 2.146283 3.402937 3.867572 42 H 3.907724 3.404381 2.147172 1.083163 2.162533 43 H 3.409885 3.868969 3.377841 2.162524 1.083423 44 H 2.748593 3.987457 4.922235 4.980806 4.053164 45 H 3.461186 4.469655 5.690320 6.120452 5.429142 46 H 3.332345 3.678857 4.772577 5.478636 5.250878 47 H 4.011319 4.743962 5.668903 5.992982 5.429173 48 H 2.669457 3.206069 3.958430 4.274100 3.879815 31 32 33 34 35 31 C 0.000000 32 H 6.416149 0.000000 33 H 2.987602 4.161770 0.000000 34 H 4.435540 4.999065 4.917405 0.000000 35 H 2.822341 7.126020 4.727917 3.497588 0.000000 36 H 7.843318 8.811589 8.542763 5.245284 5.211399 37 H 9.099609 8.383026 9.217144 5.628567 6.805505 38 H 10.991826 9.103370 10.832762 7.004598 8.928698 39 H 9.428026 7.388100 9.449275 5.000130 8.073185 40 H 7.128122 6.501762 7.550382 2.758999 5.623665 41 H 3.366856 5.164072 4.095332 3.167643 4.521651 42 H 3.386798 7.822992 4.647968 6.929934 6.061624 43 H 2.135390 7.906680 3.970785 6.557131 4.570529 44 H 2.817148 5.159658 2.705718 3.630528 2.567514 45 H 4.112118 4.598745 3.800804 2.535838 3.068424 46 H 4.260307 7.381484 6.168631 2.655996 3.061226 47 H 4.435431 8.581628 6.759681 3.899548 2.514244 48 H 3.079962 7.836056 5.637692 3.749955 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336718 0.000000 38 H 4.727135 2.458300 0.000000 39 H 6.290727 4.956594 4.301991 0.000000 40 H 4.746266 4.297260 4.956164 2.472953 0.000000 41 H 8.222442 8.794503 10.072249 7.344434 5.464432 42 H 11.094254 12.212349 13.882420 11.581698 9.514882 43 H 9.715212 11.120633 13.085377 11.535266 9.242378 44 H 5.988166 7.000925 8.947591 8.244683 6.076834 45 H 4.832263 5.443944 7.240889 6.600527 4.560157 46 H 5.819358 6.901125 8.477513 6.381253 4.040843 47 H 5.394148 7.007754 8.907865 7.553336 5.155153 48 H 6.714926 8.126454 9.937820 8.086941 5.700710 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519439 0.000000 44 H 4.469878 5.977581 4.533242 0.000000 45 H 4.538869 7.175528 6.084898 1.772510 0.000000 46 H 3.518147 6.439006 6.085606 4.762034 4.407722 47 H 4.912480 6.913021 6.010085 4.911747 4.850879 48 H 3.563442 5.175805 4.578611 4.426077 4.754457 46 47 48 46 H 0.000000 47 H 1.776225 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321901 0.0729803 0.0655233 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5441215487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5016678795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000001 0.000036 -0.000036 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2262 856. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000597 0.000001134 -0.000000346 2 9 -0.000000021 0.000000113 0.000002779 3 9 -0.000002453 0.000000325 0.000000617 4 8 -0.000000479 0.000002346 -0.000004470 5 7 0.000002161 -0.000001634 0.000001635 6 7 -0.000000139 -0.000002059 -0.000000893 7 7 0.000000762 -0.000003288 0.000000020 8 7 -0.000001407 0.000000666 0.000001432 9 7 -0.000002649 -0.000001682 -0.000004130 10 6 0.000002207 0.000000200 -0.000000351 11 6 0.000000434 0.000002598 -0.000001029 12 6 0.000001524 0.000002388 0.000000567 13 6 0.000002172 -0.000003412 0.000000641 14 6 0.000000160 0.000003087 -0.000000962 15 6 -0.000001868 0.000001995 0.000000278 16 6 -0.000002782 0.000000282 0.000001782 17 6 0.000000653 0.000001241 0.000000688 18 6 0.000000498 -0.000001132 -0.000000971 19 6 0.000004208 -0.000003937 0.000002707 20 6 0.000000073 0.000000266 -0.000001315 21 6 -0.000000231 -0.000000265 -0.000000861 22 6 -0.000000171 -0.000001695 0.000000472 23 6 -0.000000924 -0.000002226 -0.000001709 24 6 -0.000000444 -0.000001789 -0.000001362 25 6 -0.000001309 -0.000000547 -0.000001697 26 6 -0.000001252 0.000000332 -0.000001258 27 6 -0.000001538 0.000000256 -0.000000035 28 6 0.000001580 0.000000701 -0.000001549 29 6 -0.000000312 -0.000000075 -0.000000004 30 6 -0.000000503 0.000001760 0.000002053 31 6 -0.000000039 0.000001439 0.000000050 32 1 0.000001686 -0.000001987 0.000000048 33 1 0.000001799 0.000000205 0.000001106 34 1 -0.000001551 -0.000001436 0.000002230 35 1 0.000000429 0.000002610 -0.000000701 36 1 -0.000000017 0.000000505 0.000000965 37 1 0.000000657 -0.000000393 -0.000000349 38 1 0.000001422 -0.000001736 -0.000000457 39 1 -0.000000710 -0.000001870 -0.000000673 40 1 -0.000001143 -0.000000846 -0.000000211 41 1 -0.000000558 -0.000000416 -0.000000066 42 1 -0.000000300 0.000000974 0.000000374 43 1 -0.000000039 0.000001809 0.000001596 44 1 0.000001215 0.000000522 0.000001154 45 1 0.000000453 0.000000110 0.000000766 46 1 -0.000000077 0.000000208 -0.000000108 47 1 -0.000000679 0.000002288 0.000000450 48 1 -0.000001093 0.000002066 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004470 RMS 0.000001499 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 0.000004574 RMS 0.000001028 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 6.20D-10 DEPred=-5.21D-11 R=-1.19D+01 Trust test=-1.19D+01 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00015 0.00256 0.00319 0.00394 Eigenvalues --- 0.00425 0.00732 0.00829 0.00973 0.01332 Eigenvalues --- 0.01532 0.01816 0.01850 0.01968 0.01978 Eigenvalues --- 0.02116 0.02151 0.02152 0.02164 0.02178 Eigenvalues --- 0.02184 0.02197 0.02217 0.02234 0.02242 Eigenvalues --- 0.02247 0.02272 0.02280 0.02318 0.02355 Eigenvalues --- 0.02501 0.02717 0.02980 0.03656 0.04379 Eigenvalues --- 0.04742 0.04907 0.05033 0.05327 0.05361 Eigenvalues --- 0.05595 0.05750 0.06215 0.06460 0.07257 Eigenvalues --- 0.07820 0.08200 0.08652 0.09166 0.11605 Eigenvalues --- 0.13326 0.13804 0.14453 0.14791 0.15048 Eigenvalues --- 0.15389 0.15579 0.15780 0.15930 0.15984 Eigenvalues --- 0.16006 0.16015 0.16027 0.16088 0.16605 Eigenvalues --- 0.18283 0.18430 0.19252 0.19839 0.21453 Eigenvalues --- 0.21744 0.21974 0.22421 0.22763 0.22986 Eigenvalues --- 0.23083 0.23623 0.23938 0.24552 0.24708 Eigenvalues --- 0.24753 0.25037 0.25271 0.25903 0.26448 Eigenvalues --- 0.28423 0.28784 0.29226 0.29365 0.31001 Eigenvalues --- 0.31632 0.32111 0.33496 0.33930 0.34295 Eigenvalues --- 0.34358 0.34536 0.34683 0.34857 0.35210 Eigenvalues --- 0.35436 0.35504 0.35524 0.35567 0.35604 Eigenvalues --- 0.35633 0.35849 0.35915 0.36270 0.36550 Eigenvalues --- 0.37405 0.38262 0.38734 0.41082 0.42078 Eigenvalues --- 0.42872 0.43335 0.44341 0.44683 0.45569 Eigenvalues --- 0.45911 0.46083 0.46764 0.47116 0.47455 Eigenvalues --- 0.48214 0.48356 0.48607 0.49076 0.50158 Eigenvalues --- 0.52442 0.53036 0.53398 0.54732 0.58578 Eigenvalues --- 0.59649 0.66899 1.26947 Eigenvalue 1 is 1.47D-08 Eigenvector: D12 D15 D76 D75 D9 1 0.33625 0.31634 0.31114 0.30777 -0.29517 D16 D14 D13 D74 D73 1 0.29364 0.28992 0.26093 0.20419 0.20082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-4.89906539D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04070 0.78694 0.12795 0.02948 0.01493 Iteration 1 RMS(Cart)= 0.00008786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 -0.00001 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 -0.00001 0.00000 -0.00001 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00001 0.00000 0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95554 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 -0.00001 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85872 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 -0.00001 0.01636 D89 3.13875 0.00000 -0.00002 0.00000 -0.00002 3.13873 D90 0.00097 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00694 0.00000 -0.00001 0.00000 -0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13871 0.00000 0.00001 0.00000 0.00001 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10885 0.00000 -0.00002 0.00000 -0.00002 -3.10887 D102 0.02628 0.00000 -0.00001 0.00000 -0.00002 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02331 0.00000 0.00001 0.00000 0.00001 -0.02329 D106 3.10757 0.00000 0.00002 0.00000 0.00002 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00001 3.13970 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00056 D118 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13197 0.00000 0.00001 0.00000 0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000480 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-7.115323D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992075 7.926274 6.673705 2 9 0 -2.014840 10.809349 2.836347 3 9 0 2.403568 9.481230 -0.007302 4 8 0 1.073331 8.394759 4.462059 5 7 0 1.118705 11.163853 5.087795 6 7 0 2.143205 10.900711 5.930152 7 7 0 2.713872 12.533240 4.472627 8 7 0 -0.509833 7.358274 6.485078 9 7 0 3.787379 4.284561 11.983362 10 6 0 3.070891 11.746395 5.522167 11 6 0 1.479617 12.132310 4.227382 12 6 0 -0.105611 10.394871 5.142197 13 6 0 -0.065294 9.168653 4.189083 14 6 0 -1.364266 8.316384 4.369068 15 6 0 -1.369586 7.100445 3.431420 16 6 0 -1.497262 7.857343 5.797629 17 6 0 -2.208340 7.236667 8.038641 18 6 0 -0.889742 7.008721 7.764426 19 6 0 2.997195 4.747562 11.271967 20 6 0 0.110854 6.432130 8.681620 21 6 0 -0.107452 6.402916 10.064236 22 6 0 0.833249 5.848467 10.917196 23 6 0 2.017872 5.319947 10.391890 24 6 0 2.251817 5.352164 9.013029 25 6 0 1.301830 5.905420 8.168699 26 6 0 0.057834 9.654020 2.747343 27 6 0 1.183270 9.331017 1.991468 28 6 0 1.306146 9.807518 0.696397 29 6 0 0.343039 10.607129 0.103585 30 6 0 -0.785389 10.935802 0.846430 31 6 0 -0.906451 10.458276 2.140028 32 1 0 4.037410 11.802028 6.002478 33 1 0 0.820416 12.508984 3.458563 34 1 0 0.916334 7.957465 5.317657 35 1 0 -2.220431 8.952038 4.132472 36 1 0 -2.756583 7.023108 8.943990 37 1 0 -1.010475 6.831460 10.484960 38 1 0 0.658989 5.831212 11.986854 39 1 0 3.171005 4.943499 8.609161 40 1 0 1.477108 5.927130 7.099620 41 1 0 1.959041 8.713503 2.423651 42 1 0 0.474331 10.962656 -0.911109 43 1 0 -1.570792 11.558076 0.434458 44 1 0 -0.944924 11.045777 4.894976 45 1 0 -0.214891 10.059261 6.173890 46 1 0 -0.487672 6.482564 3.612523 47 1 0 -2.263797 6.495532 3.598430 48 1 0 -1.361966 7.422308 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898207 0.000000 3 F 8.727354 5.419647 0.000000 4 O 4.651707 4.243817 4.788021 0.000000 5 N 5.467682 3.874764 5.517437 2.839275 0.000000 6 N 5.980908 5.183563 6.110326 3.095114 1.352187 7 N 7.656809 5.292441 5.429625 4.451800 2.190482 8 N 2.553376 5.242920 7.426025 2.770074 4.368863 9 N 9.349627 12.645414 13.141398 8.990538 10.099273 10 C 7.258025 5.827208 6.012597 4.043210 2.083042 11 C 6.608424 3.987033 5.080793 3.766886 1.344796 12 C 4.095261 3.022233 5.800695 2.419285 1.446804 13 C 4.035208 2.884876 4.878794 1.403529 2.488043 14 C 2.848385 2.997892 5.891185 2.440629 3.845750 15 C 3.718451 3.811356 5.632906 2.950476 5.044447 16 C 1.733992 4.213243 7.179882 2.946270 4.275530 17 C 1.718386 6.313903 9.541749 4.990238 5.932918 18 C 2.539956 6.324286 8.795394 4.084162 5.335104 19 C 8.192654 11.533666 12.246710 7.961039 9.107222 20 C 3.986522 7.605646 9.489516 4.752154 6.026653 21 C 4.705036 8.677394 10.826685 6.061853 6.995351 22 C 6.079277 9.900611 11.619274 6.943345 7.894095 23 C 6.761464 10.172636 11.207508 6.746074 7.943120 24 C 6.292605 9.280982 9.921622 5.599780 7.104022 25 C 4.975588 7.967610 8.991510 4.470816 6.097263 26 C 5.263399 2.374591 3.622209 2.357377 2.980396 27 C 6.428854 3.623147 2.346651 2.644332 3.598708 28 C 7.598815 4.075782 1.343872 4.028685 4.599908 29 C 7.840691 3.615034 2.350686 4.942085 5.074835 30 C 6.919816 2.342500 3.607504 4.794216 4.654756 31 C 5.595989 1.355226 4.064711 3.683676 3.645329 32 H 8.055165 6.902140 6.646277 4.771598 3.124540 33 H 6.772995 3.363716 4.866814 4.242384 2.133718 34 H 4.137088 4.783505 5.734885 0.973612 3.220980 35 H 2.847015 2.274162 6.228896 3.356792 4.117596 36 H 2.454660 7.224203 10.620506 6.052880 6.858124 37 H 4.432947 8.679496 11.347447 6.562125 7.241024 38 H 6.778577 10.754673 12.658040 7.960276 8.731862 39 H 7.115229 9.727619 9.768490 5.788772 7.436716 40 H 4.914426 7.362422 7.999893 3.634412 5.621313 41 H 6.572384 4.511609 2.587768 2.245259 3.715917 42 H 8.874965 4.501433 2.594888 5.985302 6.036767 43 H 7.357869 2.554768 4.505994 5.763639 5.389096 44 H 4.133522 2.332075 6.139425 3.359861 2.075979 45 H 3.537259 3.865442 6.737773 2.713015 2.044065 46 H 4.210365 4.653575 5.518551 2.610542 5.164430 47 H 3.469110 4.387684 6.610597 3.935649 5.954221 48 H 4.613178 3.478449 4.914698 3.343570 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460428 6.420476 0.000000 9 N 9.116913 11.207331 7.625279 0.000000 10 C 1.319937 1.359456 5.744945 9.896432 0.000000 11 C 2.203772 1.320711 5.643272 11.272452 2.087476 12 C 2.435965 3.601449 3.344794 9.964577 3.472918 13 C 3.302850 4.373169 2.957479 9.972374 4.272882 14 C 4.627968 5.867181 2.474981 10.038552 5.724093 15 C 5.746772 6.875610 3.182841 10.375896 6.758248 16 C 4.746858 6.430653 1.302564 8.885691 6.005716 17 C 6.066869 8.062154 2.305054 7.760438 7.385159 18 C 5.264117 7.371723 1.379583 6.862648 6.569620 19 C 8.193017 10.340603 6.483006 1.159674 9.058107 20 C 5.627544 7.855882 2.463289 5.387986 6.854588 21 C 6.510474 8.763951 3.726257 4.831168 7.699677 22 C 7.218848 9.473933 4.871043 3.508475 8.300539 23 C 7.146169 9.357012 5.080083 2.595374 8.131561 24 C 6.348409 8.508619 4.247555 3.510073 7.330975 25 C 5.538225 7.718991 2.868360 4.832887 6.652120 26 C 4.004159 4.280311 4.423048 11.315682 4.599587 27 C 4.347258 4.330489 5.191420 11.492870 4.675790 28 C 5.411833 4.865303 6.542583 12.808401 5.491960 29 C 6.105381 5.330974 7.211511 13.891272 6.172531 30 C 5.867037 5.286392 6.683486 13.754289 6.114775 31 C 4.884792 4.780506 5.352268 12.531481 5.377487 32 H 2.098956 2.151015 6.376305 9.609672 1.080718 33 H 3.231883 2.148044 6.120389 12.211315 3.147164 34 H 3.247008 4.988280 1.938002 8.134172 4.363477 35 H 5.105909 6.106396 3.316774 10.932320 6.143108 36 H 6.937359 8.959940 3.347607 7.717569 8.244863 37 H 6.873921 9.084559 4.065370 5.634830 8.089713 38 H 8.036564 10.276348 5.828173 3.489838 9.088391 39 H 6.612249 8.655868 4.887886 3.492757 7.471208 40 H 5.152461 7.216050 2.524633 5.646798 6.236373 41 H 4.136828 4.399826 4.942385 10.693289 4.476097 42 H 7.042147 6.038783 8.286358 14.894315 6.981649 43 H 6.665475 5.967923 7.441369 14.662579 6.889519 44 H 3.260242 3.972117 4.039234 10.879061 4.124440 45 H 2.515565 4.194344 2.734806 9.116760 3.750670 46 H 5.640297 6.899301 3.003154 9.652887 6.634609 47 H 6.653135 7.873712 3.486180 10.574129 7.728598 48 H 6.077398 6.861572 4.185578 11.333080 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342375 1.553597 0.000000 14 C 4.761201 2.549912 1.563997 0.000000 15 C 5.837052 3.921433 2.559827 1.535487 0.000000 16 C 5.440847 2.967378 2.521406 1.506384 2.487597 17 C 7.217620 4.773375 4.810855 3.917144 4.684929 18 C 6.661509 4.353959 4.257711 3.669280 4.360460 19 C 10.318126 8.893457 8.893376 8.911164 9.277878 20 C 7.362459 5.317677 5.263315 4.931987 5.495721 21 C 8.331483 6.337363 6.493728 6.138068 6.787767 22 C 9.200983 7.409579 7.556357 7.334690 7.902961 23 C 9.203214 7.604163 7.591241 7.529401 7.943122 24 C 8.334812 6.780095 6.573055 6.590071 6.879346 25 C 7.371550 5.594263 5.324948 5.230489 5.568336 26 C 3.217748 2.512151 1.526222 2.538037 3.004368 27 C 3.596439 3.566525 2.532743 3.629381 3.683203 28 C 4.231147 4.701402 3.806290 4.779445 4.687017 29 C 4.541331 5.062998 4.350544 5.133882 5.128781 30 C 4.241782 4.382729 3.848983 4.427801 4.661911 31 C 3.585073 3.107794 2.563064 3.125046 3.627288 32 H 3.130872 4.459238 5.201466 6.632937 7.612544 33 H 1.080514 2.856856 3.532131 4.814535 5.835163 34 H 4.351473 2.648793 1.924642 2.495953 3.085093 35 H 4.879907 2.752050 2.166736 1.092269 2.154949 36 H 8.142218 5.731497 5.869885 4.953889 5.684907 37 H 8.570698 6.485507 6.781882 6.303516 7.067797 38 H 10.029291 8.262017 8.512834 8.264400 8.883779 39 H 8.587187 7.243860 6.918284 7.065651 7.216536 40 H 6.837691 5.128081 4.621440 4.608455 4.789157 41 H 3.895065 3.805296 2.724305 3.871269 3.833707 42 H 5.364959 6.107474 5.433378 6.185747 6.097069 43 H 4.901123 5.065828 4.698199 5.102193 5.375196 44 H 2.739459 1.090524 2.189892 2.811052 4.229418 45 H 3.310254 1.090397 2.180601 2.759722 4.196315 46 H 6.013976 4.218059 2.779551 2.168796 1.091947 47 H 6.795733 4.716548 3.511106 2.172220 1.092440 48 H 5.800283 4.242880 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614199 5.702978 0.000000 20 C 3.596481 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035112 2.503618 3.719899 1.400049 22 C 5.973010 4.411853 3.775560 2.453674 2.420810 23 C 6.316786 5.203120 4.267287 1.435700 2.792613 24 C 5.538079 4.939006 3.764649 2.454370 2.420719 25 C 4.155346 3.756385 2.486704 3.720909 1.399619 26 C 3.866602 6.243155 5.750359 10.265592 6.752705 27 C 4.883014 7.242764 6.558772 10.508380 7.369651 28 C 6.138798 8.536360 7.912788 11.845061 8.751328 29 C 6.585602 8.990810 8.553173 12.888437 9.542914 30 C 5.873503 8.211960 7.955597 12.700160 9.081658 31 C 4.526804 6.845971 6.597997 11.456134 7.748367 32 H 6.799640 7.999868 7.096273 8.866513 7.171573 33 H 5.699177 7.612346 7.191522 11.226189 8.044374 34 H 2.462893 4.205579 3.185703 7.077236 3.780436 35 H 2.119924 4.266240 4.328777 9.791508 5.699086 36 H 3.490190 1.079737 2.208319 6.610866 2.939436 37 H 4.822912 2.753824 2.728975 4.585132 2.160759 38 H 6.860112 5.077919 4.649085 2.674429 3.403840 39 H 6.179638 5.875497 4.633399 2.675656 3.403792 40 H 3.777272 4.022335 2.685849 4.594619 2.150442 41 H 4.905381 7.146763 6.288539 9.751879 6.912498 42 H 7.650968 10.058715 9.631158 13.907537 10.615001 43 H 6.516474 8.769530 8.653837 13.590482 9.854894 44 H 3.359460 5.097860 4.953243 9.791518 6.061277 45 H 2.575751 3.926599 3.505856 8.032561 4.421641 46 H 2.771999 4.808316 4.204379 8.591950 5.104559 47 H 2.697884 4.501981 4.416663 9.466604 5.610865 48 H 3.440268 5.717027 5.413285 10.251217 6.539387 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425800 1.398937 0.000000 25 C 2.413842 2.788736 2.407918 1.386167 0.000000 26 C 8.008365 9.045994 9.003612 7.910647 6.707506 27 C 8.683854 9.587456 9.346247 8.140969 7.064486 28 C 10.067073 10.970982 10.707353 9.482132 8.429809 29 C 10.820947 11.824523 11.687966 10.518378 9.384637 30 C 10.294396 11.398302 11.424180 10.348669 9.125615 31 C 8.937416 10.065564 10.151222 9.126071 7.870825 32 H 7.926422 8.358588 8.084729 7.338427 6.851708 33 H 9.043225 9.999693 10.059183 9.171754 8.125528 34 H 5.098507 5.984114 5.823893 4.714540 3.533828 35 H 6.793271 8.061613 8.386633 7.535246 6.162738 36 H 2.942360 4.261481 5.271867 5.280235 4.280305 37 H 1.084486 2.133641 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872291 3.391185 2.142870 1.083571 41 H 8.245468 9.034166 8.660976 7.402987 6.428284 42 H 11.899071 12.891570 12.727155 11.538006 10.426088 43 H 11.020420 12.176488 12.285894 11.256889 10.001148 44 H 6.998483 8.151140 8.472269 7.719763 6.495263 45 H 5.339962 6.428713 6.725909 6.025124 4.851196 46 H 6.463398 7.450179 7.320467 6.160200 4.928910 47 H 6.816527 7.973376 8.115773 7.142544 5.826602 48 H 7.844920 8.947007 8.939290 7.825627 6.543483 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571972 5.508196 6.292247 7.062089 7.112986 33 H 3.039438 3.519020 3.894022 3.885976 3.446265 34 H 3.197160 3.608522 4.993064 5.876727 5.635442 35 H 2.757146 4.038899 4.997519 5.053971 4.097894 36 H 7.296648 8.317839 9.606325 10.030235 9.206804 37 H 8.305351 9.121388 10.489977 11.129269 10.478432 38 H 10.017176 10.603361 11.987670 12.810983 12.339048 39 H 8.138903 8.185064 9.473553 10.602778 10.574532 40 H 5.903081 6.145405 7.489185 8.493115 8.325146 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162528 1.083423 44 H 2.748607 3.987477 4.922262 4.980832 4.053180 45 H 3.461188 4.469659 5.690330 6.120461 5.429145 46 H 3.332303 3.678798 4.772514 5.478573 5.250831 47 H 4.011279 4.743899 5.668821 5.992892 5.429106 48 H 2.669408 3.205989 3.958335 4.274005 3.879751 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987642 4.161772 0.000000 34 H 4.435529 4.999076 4.917494 0.000000 35 H 2.822256 7.126005 4.727871 3.497590 0.000000 36 H 7.843294 8.811862 8.542814 5.245344 5.211424 37 H 9.099588 8.383337 9.217196 5.628633 6.805509 38 H 10.991829 9.103688 10.832841 7.004668 8.928714 39 H 9.428048 7.388157 9.449364 5.000153 8.073210 40 H 7.128127 6.501792 7.550453 2.759008 5.623685 41 H 3.366856 5.163972 4.095507 3.167664 4.521610 42 H 3.386798 7.822901 4.648111 6.929939 6.061521 43 H 2.135387 7.906598 3.970807 6.557120 4.570424 44 H 2.817157 5.159664 2.705676 3.630511 2.567504 45 H 4.112117 4.598770 3.800789 2.535814 3.068472 46 H 4.260271 7.381393 6.168674 2.655946 3.061226 47 H 4.435388 8.581583 6.759699 3.899515 2.514260 48 H 3.079922 7.835951 5.637720 3.749923 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.727131 2.458311 0.000000 39 H 6.290722 4.956591 4.301984 0.000000 40 H 4.746263 4.297257 4.956166 2.472960 0.000000 41 H 8.222491 8.794590 10.072367 7.344543 5.464505 42 H 11.094225 12.212364 13.882481 11.581789 9.514928 43 H 9.715151 11.120587 13.085364 11.535295 9.242382 44 H 5.988196 7.000907 8.947568 8.244625 6.076779 45 H 4.832378 5.443986 7.240899 6.600444 4.560082 46 H 5.819337 6.901119 8.477530 6.381303 4.040880 47 H 5.394088 7.007707 8.907842 7.553364 5.155170 48 H 6.714892 8.126433 9.937825 8.086989 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469895 5.977610 4.533253 0.000000 45 H 4.538869 7.175539 6.084898 1.772507 0.000000 46 H 3.518083 6.438938 6.085563 4.762004 4.407695 47 H 4.912419 6.912922 6.010019 4.911740 4.850894 48 H 3.563365 5.175706 4.578557 4.426068 4.754454 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729797 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413278162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988742150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000027 -0.000024 0.000024 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000215 0.000001278 0.000000765 2 9 0.000000247 0.000001651 0.000000921 3 9 -0.000001156 0.000000135 -0.000000336 4 8 -0.000000447 0.000000090 -0.000000110 5 7 0.000001407 -0.000000487 -0.000000054 6 7 0.000001078 -0.000000697 0.000000045 7 7 0.000001333 -0.000001180 -0.000000122 8 7 0.000000009 0.000000161 0.000000298 9 7 -0.000000102 -0.000002878 -0.000001762 10 6 0.000001840 -0.000001218 -0.000000135 11 6 0.000001488 0.000000063 0.000000983 12 6 0.000000649 0.000000316 0.000000455 13 6 0.000000187 0.000000466 0.000000078 14 6 -0.000000366 0.000000772 0.000000539 15 6 -0.000001070 0.000001073 0.000000182 16 6 -0.000000828 0.000001121 -0.000000041 17 6 0.000000216 0.000000816 0.000000319 18 6 -0.000000236 -0.000000193 0.000000417 19 6 -0.000000623 -0.000002238 -0.000001662 20 6 0.000000053 -0.000000554 -0.000000218 21 6 0.000000394 -0.000000844 -0.000000510 22 6 0.000000434 -0.000001231 -0.000000923 23 6 0.000000006 -0.000001771 -0.000001058 24 6 -0.000000554 -0.000001618 -0.000000844 25 6 -0.000000666 -0.000000830 -0.000000525 26 6 -0.000000294 0.000000818 0.000000359 27 6 -0.000000652 0.000000204 0.000000055 28 6 -0.000000518 0.000000307 -0.000000125 29 6 -0.000000593 0.000001206 0.000000464 30 6 -0.000000197 0.000001378 0.000000870 31 6 0.000000176 0.000001097 0.000000635 32 1 0.000001780 -0.000001842 -0.000000420 33 1 0.000001426 -0.000000043 0.000000717 34 1 -0.000000205 -0.000000236 -0.000000353 35 1 -0.000000278 0.000001417 0.000000865 36 1 0.000000298 0.000000850 0.000000433 37 1 0.000000598 -0.000000333 0.000000075 38 1 0.000000498 -0.000001416 -0.000000628 39 1 -0.000000857 -0.000001925 -0.000001464 40 1 -0.000000764 -0.000000891 -0.000000883 41 1 -0.000000727 -0.000000204 -0.000000467 42 1 -0.000000615 0.000001166 0.000000418 43 1 0.000000093 0.000001871 0.000001038 44 1 0.000000980 0.000000637 0.000000711 45 1 0.000001017 0.000000103 0.000000622 46 1 -0.000001659 0.000000812 -0.000000206 47 1 -0.000001617 0.000001449 0.000000330 48 1 -0.000001399 0.000001371 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 RMS 0.000000910 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 0.000000554 RMS 0.000000115 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -7.32D-10 DEPred=-7.12D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00064 0.00217 0.00269 0.00315 Eigenvalues --- 0.00428 0.00505 0.00678 0.01018 0.01067 Eigenvalues --- 0.01473 0.01681 0.01768 0.01861 0.02013 Eigenvalues --- 0.02065 0.02118 0.02144 0.02156 0.02169 Eigenvalues --- 0.02190 0.02195 0.02211 0.02220 0.02232 Eigenvalues --- 0.02245 0.02248 0.02283 0.02310 0.02337 Eigenvalues --- 0.02440 0.02638 0.02756 0.03165 0.03931 Eigenvalues --- 0.04630 0.04770 0.04944 0.05092 0.05341 Eigenvalues --- 0.05563 0.05612 0.05834 0.06400 0.07132 Eigenvalues --- 0.07799 0.08061 0.08432 0.08673 0.11320 Eigenvalues --- 0.12147 0.13926 0.14612 0.14692 0.15060 Eigenvalues --- 0.15268 0.15536 0.15742 0.15921 0.15961 Eigenvalues --- 0.16012 0.16023 0.16050 0.16109 0.16724 Eigenvalues --- 0.17420 0.18797 0.19649 0.20079 0.20881 Eigenvalues --- 0.21651 0.21816 0.22189 0.22487 0.22603 Eigenvalues --- 0.23033 0.23069 0.23661 0.24584 0.24682 Eigenvalues --- 0.24984 0.25247 0.25307 0.26270 0.27625 Eigenvalues --- 0.27928 0.28302 0.28854 0.29911 0.31211 Eigenvalues --- 0.31689 0.32444 0.33566 0.34031 0.34394 Eigenvalues --- 0.34453 0.34591 0.34701 0.34803 0.35279 Eigenvalues --- 0.35438 0.35504 0.35523 0.35559 0.35628 Eigenvalues --- 0.35694 0.35875 0.35971 0.36021 0.36502 Eigenvalues --- 0.37728 0.38239 0.38521 0.41081 0.42256 Eigenvalues --- 0.42612 0.43365 0.43526 0.45154 0.45465 Eigenvalues --- 0.46004 0.46265 0.46736 0.47360 0.47598 Eigenvalues --- 0.48129 0.48324 0.48829 0.49029 0.50017 Eigenvalues --- 0.52693 0.53284 0.54200 0.54610 0.59540 Eigenvalues --- 0.60411 0.66377 1.26682 Eigenvalue 1 is 2.09D-08 Eigenvector: D13 D12 D9 D15 D14 1 0.35023 0.28633 -0.26791 0.26042 0.24736 D16 D65 D19 D63 D17 1 0.23100 0.22817 -0.22403 0.22020 -0.20767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-6.26906351D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.57110 0.03180 0.09407 0.01864 0.28440 Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 -0.00001 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55525 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 -0.00001 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95554 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00001 0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78688 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 -0.00001 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95463 0.00000 0.00000 -0.00001 -0.00001 1.95461 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 0.00001 0.00001 1.85874 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89765 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00001 0.00001 1.92937 A23 1.86882 0.00000 0.00000 0.00002 0.00002 1.86884 A24 1.91553 0.00000 0.00000 -0.00001 -0.00001 1.91553 A25 1.90776 0.00000 0.00000 -0.00001 -0.00001 1.90774 A26 1.92731 0.00000 0.00000 -0.00001 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 -0.00001 -0.00001 1.92678 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90272 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00001 0.00001 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00001 0.00001 2.14496 A41 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15354 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 -0.00001 -0.00001 2.11041 A44 2.24653 0.00000 0.00000 0.00001 0.00001 2.24654 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00001 0.00001 2.09985 A53 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09192 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09766 0.00000 0.00000 0.00001 0.00001 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08482 A65 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13765 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 -0.00001 0.00000 2.08411 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14258 0.00000 0.00000 0.00000 -0.00001 3.14257 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 0.00002 0.00002 3.12813 D3 0.00819 0.00000 0.00000 -0.00002 -0.00002 0.00817 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24832 0.00000 -0.00001 0.00004 0.00003 1.24835 D6 -0.86632 0.00000 -0.00001 0.00004 0.00004 -0.86628 D7 -2.96653 0.00000 -0.00001 0.00004 0.00003 -2.96650 D8 0.00556 0.00000 0.00000 -0.00002 -0.00002 0.00554 D9 3.08552 0.00000 0.00000 0.00001 0.00001 3.08554 D10 -0.00684 0.00000 0.00000 0.00001 0.00001 -0.00683 D11 3.14111 0.00000 0.00000 -0.00002 -0.00002 3.14109 D12 -3.08008 0.00000 0.00000 -0.00002 -0.00003 -3.08011 D13 0.06786 0.00000 -0.00001 -0.00005 -0.00006 0.06780 D14 -1.59133 0.00000 0.00000 -0.00004 -0.00004 -1.59137 D15 2.55000 0.00000 0.00000 -0.00003 -0.00003 2.54997 D16 0.50559 0.00000 0.00000 -0.00004 -0.00004 0.50554 D17 1.47517 0.00000 0.00001 0.00000 0.00000 1.47517 D18 -0.66668 0.00000 0.00001 0.00000 0.00001 -0.66667 D19 -2.71110 0.00000 0.00001 -0.00001 0.00000 -2.71110 D20 -0.00269 0.00000 0.00000 0.00002 0.00002 -0.00267 D21 3.13201 0.00000 0.00000 -0.00001 -0.00001 3.13201 D22 -0.00122 0.00000 0.00000 -0.00002 -0.00002 -0.00123 D23 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D24 0.00477 0.00000 0.00000 0.00000 0.00000 0.00477 D25 3.13972 0.00000 0.00000 0.00003 0.00003 3.13975 D26 -0.00819 0.00000 0.00000 0.00002 0.00002 -0.00817 D27 -3.13624 0.00000 0.00000 -0.00001 0.00000 -3.13624 D28 0.01491 0.00000 0.00000 -0.00003 -0.00003 0.01488 D29 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13695 D30 0.94368 0.00000 0.00000 0.00000 0.00000 0.94368 D31 3.06664 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-0.00001 -3.13925 D50 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 D51 -1.06656 0.00000 0.00000 0.00000 -0.00001 -1.06656 D52 -2.13224 0.00000 0.00000 -0.00001 -0.00002 -2.13226 D53 1.04243 0.00000 0.00000 -0.00002 -0.00002 1.04240 D54 1.00525 0.00000 0.00000 -0.00001 -0.00001 1.00524 D55 3.10225 0.00000 0.00000 -0.00001 -0.00001 3.10224 D56 -1.08952 0.00000 0.00000 -0.00002 -0.00002 -1.08954 D57 -1.13325 0.00000 0.00000 -0.00001 0.00000 -1.13326 D58 0.96375 0.00000 0.00000 0.00000 0.00000 0.96374 D59 3.05516 0.00000 0.00000 -0.00001 -0.00001 3.05515 D60 3.08315 0.00000 0.00000 -0.00001 0.00000 3.08315 D61 -1.10304 0.00000 0.00000 -0.00001 0.00000 -1.10304 D62 0.98837 0.00000 0.00000 -0.00001 -0.00001 0.98836 D63 2.36827 0.00000 0.00002 -0.00005 -0.00004 2.36823 D64 -0.78809 0.00000 0.00001 -0.00003 -0.00001 -0.78811 D65 -1.76653 0.00000 0.00002 -0.00005 -0.00004 -1.76657 D66 1.36029 0.00000 0.00001 -0.00003 -0.00001 1.36028 D67 0.30827 0.00000 0.00002 -0.00006 -0.00004 0.30823 D68 -2.84809 0.00000 0.00001 -0.00003 -0.00002 -2.84811 D69 -0.01462 0.00000 0.00000 0.00003 0.00003 -0.01459 D70 3.13813 0.00000 0.00000 -0.00001 -0.00001 3.13812 D71 3.10378 0.00000 0.00000 0.00001 0.00001 3.10379 D72 -0.02666 0.00000 0.00000 -0.00002 -0.00002 -0.02668 D73 2.83219 0.00000 0.00000 0.00002 0.00002 2.83220 D74 -0.30762 0.00000 0.00000 0.00002 0.00001 -0.30760 D75 -0.32107 0.00000 0.00000 0.00006 0.00005 -0.32102 D76 2.82231 0.00000 0.00000 0.00005 0.00005 2.82236 D77 3.13160 0.00000 0.00000 0.00002 0.00002 3.13162 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00002 0.00002 -0.01175 D80 3.11067 0.00000 0.00000 0.00001 0.00001 3.11068 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D83 0.00812 0.00000 0.00000 0.00000 -0.00001 0.00811 D84 -3.13945 0.00000 0.00000 -0.00002 -0.00002 -3.13947 D85 0.00727 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 -0.00001 -0.00001 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00693 0.00000 0.00000 -0.00002 -0.00002 0.00691 D92 -3.13084 0.00000 0.00000 -0.00001 -0.00001 -3.13085 D93 3.14086 0.00000 0.00000 0.00002 0.00002 3.14088 D94 0.00208 0.00000 0.00000 0.00001 0.00001 0.00210 D95 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00455 D96 3.13985 0.00000 0.00000 0.00000 0.00001 3.13986 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00002 0.00002 0.00314 D101 -3.10887 0.00000 0.00000 0.00000 0.00001 -3.10886 D102 0.02626 0.00000 0.00000 0.00001 0.00001 0.02627 D103 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00001 0.00001 3.13657 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 -0.00001 -0.00001 3.10758 D107 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 -0.00002 -0.00002 -0.00192 D109 3.13969 0.00000 0.00000 -0.00001 -0.00001 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 -0.00001 -0.00001 0.00460 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00001 0.00001 0.00093 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.019117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992068 7.926331 6.673713 2 9 0 -2.014848 10.809297 2.836360 3 9 0 2.403581 9.481282 -0.007301 4 8 0 1.073334 8.394741 4.462080 5 7 0 1.118711 11.163827 5.087798 6 7 0 2.143182 10.900715 5.930192 7 7 0 2.713878 12.533218 4.472651 8 7 0 -0.509844 7.358262 6.485065 9 7 0 3.787407 4.284612 11.983338 10 6 0 3.070879 11.746389 5.522209 11 6 0 1.479633 12.132275 4.227379 12 6 0 -0.105617 10.394857 5.142195 13 6 0 -0.065285 9.168631 4.189083 14 6 0 -1.364269 8.316367 4.369057 15 6 0 -1.369588 7.100429 3.431407 16 6 0 -1.497272 7.857341 5.797620 17 6 0 -2.208331 7.236735 8.038654 18 6 0 -0.889745 7.008729 7.764417 19 6 0 2.997208 4.747592 11.271946 20 6 0 0.110852 6.432132 8.681612 21 6 0 -0.107450 6.402918 10.064230 22 6 0 0.833258 5.848483 10.917188 23 6 0 2.017874 5.319957 10.391873 24 6 0 2.251811 5.352153 9.013012 25 6 0 1.301824 5.905412 8.168688 26 6 0 0.057844 9.654008 2.747345 27 6 0 1.183283 9.331025 1.991465 28 6 0 1.306156 9.807544 0.696400 29 6 0 0.343038 10.607155 0.103601 30 6 0 -0.785395 10.935803 0.846447 31 6 0 -0.906453 10.458252 2.140035 32 1 0 4.037382 11.802044 6.002551 33 1 0 0.820454 12.508909 3.458523 34 1 0 0.916309 7.957428 5.317662 35 1 0 -2.220433 8.952019 4.132451 36 1 0 -2.756574 7.023216 8.944012 37 1 0 -1.010469 6.831460 10.484964 38 1 0 0.659005 5.831235 11.986847 39 1 0 3.170994 4.943477 8.609142 40 1 0 1.477095 5.927099 7.099608 41 1 0 1.959059 8.713510 2.423637 42 1 0 0.474327 10.962699 -0.911089 43 1 0 -1.570802 11.558076 0.434481 44 1 0 -0.944928 11.045757 4.894955 45 1 0 -0.214917 10.059251 6.173887 46 1 0 -0.487678 6.482543 3.612505 47 1 0 -2.263801 6.495519 3.598418 48 1 0 -1.361973 7.422295 2.387648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898136 0.000000 3 F 8.727363 5.419644 0.000000 4 O 4.651691 4.243808 4.788058 0.000000 5 N 5.467633 3.874772 5.517416 2.839265 0.000000 6 N 5.980852 5.183567 6.110353 3.095132 1.352182 7 N 7.656757 5.292467 5.429601 4.451797 2.190479 8 N 2.553376 5.242874 7.426040 2.770055 4.368852 9 N 9.349626 12.645350 13.141376 8.990477 10.099208 10 C 7.257971 5.827225 6.012610 4.043218 2.083040 11 C 6.608376 3.987055 5.080744 3.766873 1.344797 12 C 4.095214 3.022217 5.800690 2.419286 1.446807 13 C 4.035190 2.884864 4.878800 1.403526 2.488040 14 C 2.848386 2.997851 5.891200 2.440636 3.845752 15 C 3.718482 3.811317 5.632937 2.950491 5.044449 16 C 1.733988 4.213192 7.179899 2.946266 4.275519 17 C 1.718386 6.313834 9.541757 4.990209 5.932859 18 C 2.539959 6.324232 8.795403 4.084132 5.335075 19 C 8.192652 11.533606 12.246699 7.960984 9.107168 20 C 3.986528 7.605599 9.489527 4.752121 6.026625 21 C 4.705041 8.677352 10.826696 6.061823 6.995327 22 C 6.079280 9.900563 11.619277 6.943305 7.894058 23 C 6.761466 10.172584 11.207507 6.746028 7.943080 24 C 6.292613 9.280939 9.921633 5.599744 7.103997 25 C 4.975598 7.967567 8.991525 4.470784 6.097240 26 C 5.263383 2.374588 3.622208 2.357390 2.980388 27 C 6.428855 3.623145 2.346650 2.644363 3.598696 28 C 7.598814 4.075783 1.343869 4.028718 4.599893 29 C 7.840672 3.615033 2.350686 4.942110 5.074818 30 C 6.919781 2.342501 3.607504 4.794232 4.654747 31 C 5.595950 1.355227 4.064708 3.683683 3.645330 32 H 8.055109 6.902159 6.646319 4.771620 3.124538 33 H 6.772946 3.363734 4.866698 4.242341 2.133715 34 H 4.137058 4.783482 5.734924 0.973613 3.220994 35 H 2.847011 2.274115 6.228898 3.356801 4.117604 36 H 2.454655 7.224125 10.620513 6.052850 6.858052 37 H 4.432957 8.679464 11.347463 6.562104 7.241009 38 H 6.778580 10.754626 12.658040 7.960235 8.731823 39 H 7.115240 9.727580 9.768505 5.788741 7.436698 40 H 4.914441 7.362391 7.999922 3.634396 5.621311 41 H 6.572402 4.511607 2.587766 2.245300 3.715911 42 H 8.874945 4.501433 2.594889 5.985329 6.036748 43 H 7.357825 2.554774 4.505992 5.763653 5.389088 44 H 4.133471 2.332049 6.139398 3.359858 2.075990 45 H 3.537195 3.865412 6.737779 2.713018 2.044074 46 H 4.210403 4.653541 5.518588 2.610562 5.164436 47 H 3.469155 4.387640 6.610632 3.935660 5.954220 48 H 4.613201 3.478415 4.914734 3.343596 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460427 6.420465 0.000000 9 N 9.116846 11.207247 7.625267 0.000000 10 C 1.319938 1.359457 5.744939 9.896348 0.000000 11 C 2.203772 1.320710 5.643259 11.272379 2.087477 12 C 2.435966 3.601448 3.344788 9.964535 3.472921 13 C 3.302863 4.373169 2.957465 9.972326 4.272890 14 C 4.627982 5.867184 2.474974 10.038530 5.724103 15 C 5.746796 6.875616 3.182839 10.375883 6.758266 16 C 4.746853 6.430642 1.302565 8.885681 6.005710 17 C 6.066798 8.062088 2.305053 7.760440 7.385089 18 C 5.264085 7.371690 1.379580 6.862642 6.569587 19 C 8.192962 10.340535 6.482996 1.159674 9.058038 20 C 5.627514 7.855848 2.463290 5.387977 6.854554 21 C 6.510438 8.763917 3.726262 4.831160 7.699637 22 C 7.218800 9.473884 4.871043 3.508471 8.300484 23 C 7.146129 9.356963 5.080078 2.595370 8.131511 24 C 6.348396 8.508589 4.247556 3.510061 7.330951 25 C 5.538213 7.718964 2.868362 4.832874 6.652099 26 C 4.004177 4.280310 4.423038 11.315636 4.599599 27 C 4.347287 4.330479 5.191427 11.492836 4.675806 28 C 5.411859 4.865291 6.542590 12.808371 5.491977 29 C 6.105396 5.330966 7.211505 13.891234 6.172543 30 C 5.867048 5.286397 6.683467 13.754242 6.114789 31 C 4.884807 4.780521 5.352244 12.531431 5.377506 32 H 2.098957 2.151017 6.376306 9.609583 1.080719 33 H 3.231879 2.148046 6.120360 12.211238 3.147166 34 H 3.247053 4.988303 1.937973 8.134126 4.363513 35 H 5.105921 6.106403 3.316771 10.932303 6.143120 36 H 6.937271 8.959858 3.347607 7.717586 8.244775 37 H 6.873885 9.084532 4.065383 5.634818 8.089676 38 H 8.036509 10.276294 5.828174 3.489836 9.088329 39 H 6.612250 8.655847 4.887888 3.492744 7.471197 40 H 5.152482 7.216048 2.524642 5.646780 6.236383 41 H 4.136870 4.399816 4.942406 10.693263 4.476120 42 H 7.042162 6.038773 8.286353 14.894280 6.981661 43 H 6.665481 5.967931 7.441346 14.662529 6.889532 44 H 3.260242 3.972121 4.039228 10.879028 4.124445 45 H 2.515567 4.194348 2.734804 9.116730 3.750677 46 H 5.640332 6.899311 3.003161 9.652880 6.634635 47 H 6.653152 7.873715 3.486176 10.574125 7.728611 48 H 6.077429 6.861585 4.185576 11.333068 6.940710 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342369 1.553602 0.000000 14 C 4.761198 2.549915 1.564002 0.000000 15 C 5.837046 3.921438 2.559832 1.535487 0.000000 16 C 5.440835 2.967368 2.521400 1.506382 2.487606 17 C 7.217563 4.773324 4.810828 3.917140 4.684954 18 C 6.661480 4.353937 4.257690 3.669272 4.360463 19 C 10.318067 8.893423 8.893334 8.911146 9.277867 20 C 7.362430 5.317661 5.263294 4.931983 5.495723 21 C 8.331458 6.337350 6.493712 6.138068 6.787773 22 C 9.200945 7.409557 7.556332 7.334684 7.902962 23 C 9.203172 7.604140 7.591208 7.529388 7.943115 24 C 8.334783 6.780086 6.573030 6.590063 6.879340 25 C 7.371524 5.594253 5.324926 5.230483 5.568334 26 C 3.217731 2.512147 1.526225 2.538038 3.004375 27 C 3.596406 3.566525 2.532750 3.629394 3.683225 28 C 4.231109 4.701397 3.806297 4.779455 4.687040 29 C 4.541298 5.062983 4.350546 5.133880 5.128792 30 C 4.241768 4.382712 3.848983 4.427789 4.661908 31 C 3.585075 3.107784 2.563061 3.125028 3.627273 32 H 3.130873 4.459241 5.201481 6.632954 7.612575 33 H 1.080514 2.856847 3.532097 4.814508 5.835124 34 H 4.351483 2.648808 1.924638 2.495942 3.085082 35 H 4.879911 2.752056 2.166747 1.092269 2.154944 36 H 8.142148 5.731436 5.869854 4.953884 5.684937 37 H 8.570684 6.485502 6.781877 6.303526 7.067813 38 H 10.029251 8.261994 8.512809 8.264396 8.883783 39 H 8.587163 7.243855 6.918262 7.065644 7.216528 40 H 6.837684 5.128090 4.621430 4.608455 4.789155 41 H 3.895034 3.805308 2.724317 3.871291 3.833735 42 H 5.364923 6.107456 5.433380 6.185746 6.097083 43 H 4.901116 5.065808 4.698198 5.102178 5.375190 44 H 2.739467 1.090524 2.189892 2.811047 4.229411 45 H 3.310260 1.090397 2.180605 2.759722 4.196319 46 H 6.013972 4.218071 2.779555 2.168800 1.091946 47 H 6.795728 4.716550 3.511109 2.172218 1.092440 48 H 5.800280 4.242887 2.824227 2.173788 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431664 0.000000 18 C 2.226549 1.365966 0.000000 19 C 7.735576 6.614200 5.702973 0.000000 20 C 3.596483 2.537596 1.474756 4.228304 0.000000 21 C 4.717087 3.035113 2.503624 3.719890 1.400051 22 C 5.973010 4.411855 3.775562 2.453670 2.420809 23 C 6.316781 5.203123 4.267285 1.435697 2.792608 24 C 5.538081 4.939017 3.764653 2.454362 2.420720 25 C 4.155349 3.756397 2.486708 3.720899 1.399620 26 C 3.866598 6.243133 5.750342 10.265554 6.752689 27 C 4.883026 7.242762 6.558771 10.508355 7.369651 28 C 6.138807 8.536356 7.912788 11.845039 8.751329 29 C 6.585596 8.990789 8.553159 12.888407 9.542903 30 C 5.873484 8.211924 7.955571 12.700120 9.081636 31 C 4.526779 6.845930 6.597966 11.456090 7.748340 32 H 6.799638 7.999794 7.096240 8.866441 7.171538 33 H 5.699150 7.612290 7.191487 11.226125 8.044340 34 H 2.462874 4.205540 3.185666 7.077194 3.780402 35 H 2.119923 4.266236 4.328774 9.791495 5.699086 36 H 3.490185 1.079738 2.208326 6.610881 2.939450 37 H 4.822924 2.753826 2.728988 4.585119 2.160765 38 H 6.860113 5.077919 4.649089 2.674427 3.403840 39 H 6.179641 5.875510 4.633403 2.675649 3.403793 40 H 3.777283 4.022352 2.685856 4.594604 2.150445 41 H 4.905407 7.146777 6.288552 9.751863 6.912510 42 H 7.650963 10.058696 9.631146 13.907510 10.614992 43 H 6.516449 8.769486 8.653806 13.590440 9.854868 44 H 3.359447 5.097811 4.953227 9.791493 6.061268 45 H 2.575737 3.926532 3.505833 8.032538 4.421629 46 H 2.772017 4.808352 4.204391 8.591945 5.104569 47 H 2.697891 4.502019 4.416669 9.466600 5.610870 48 H 3.440274 5.717047 5.413287 10.251207 6.539389 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407729 1.399504 0.000000 24 C 2.788419 2.425803 1.398935 0.000000 25 C 2.413844 2.788735 2.407911 1.386166 0.000000 26 C 8.008353 9.045972 9.003584 7.910628 6.707490 27 C 8.683855 9.587447 9.346233 8.140965 7.064486 28 C 10.067075 10.970975 10.707342 9.482132 8.429813 29 C 10.820937 11.824506 11.687946 10.518369 9.384631 30 C 10.294376 11.398275 11.424149 10.348650 9.125597 31 C 8.937393 10.065533 10.151186 9.126045 7.870800 32 H 7.926376 8.358526 8.084678 7.338409 6.851693 33 H 9.043202 9.999656 10.059135 9.171712 8.125487 34 H 5.098479 5.984081 5.823857 4.714513 3.533799 35 H 6.793277 8.061614 8.386625 7.535243 6.162736 36 H 2.942365 4.261491 5.271882 5.280259 4.280328 37 H 1.084485 2.133633 3.385878 3.872656 3.401382 38 H 2.147260 1.083897 2.156820 3.407381 3.872603 39 H 3.872395 3.407509 2.156281 1.083985 2.147816 40 H 3.395022 3.872289 3.391176 2.142864 1.083569 41 H 8.245481 9.034169 8.660972 7.402992 6.428295 42 H 11.899063 12.891554 12.727137 11.538001 10.426085 43 H 11.020395 12.176456 12.285861 11.256867 10.001127 44 H 6.998480 8.151128 8.472254 7.719758 6.495257 45 H 5.339952 6.428696 6.725895 6.025127 4.851197 46 H 6.463410 7.450187 7.320466 6.160200 4.928915 47 H 6.816536 7.973382 8.115770 7.142540 5.826601 48 H 7.844926 8.947009 8.939284 7.825623 6.543483 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405875 1.385410 0.000000 29 C 2.824749 2.428693 1.385057 0.000000 30 C 2.442839 2.786049 2.381190 1.390393 0.000000 31 C 1.394813 2.379015 2.720872 2.393840 1.384226 32 H 5.571997 5.508233 6.292286 7.062120 7.113013 33 H 3.039376 3.518928 3.893918 3.885884 3.446208 34 H 3.197167 3.608551 4.993093 5.876745 5.635448 35 H 2.757146 4.038905 4.997520 5.053958 4.097872 36 H 7.296623 8.317835 9.606319 10.030209 9.206761 37 H 8.305349 9.121398 10.489987 11.129266 10.478420 38 H 10.017154 10.603351 11.987662 12.810963 12.339019 39 H 8.138886 8.185061 9.473556 10.602774 10.574517 40 H 5.903077 6.145418 7.489202 8.493122 8.325142 41 H 2.145680 1.081631 2.146286 3.402938 3.867576 42 H 3.907719 3.404379 2.147171 1.083164 2.162534 43 H 3.409883 3.868971 3.377847 2.162526 1.083423 44 H 2.748590 3.987461 4.922237 4.980793 4.053141 45 H 3.461186 4.469668 5.690333 6.120448 5.429125 46 H 3.332310 3.678822 4.772541 5.478588 5.250832 47 H 4.011286 4.743921 5.668846 5.992905 5.429102 48 H 2.669421 3.206016 3.958364 4.274023 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416098 0.000000 33 H 2.987609 4.161774 0.000000 34 H 4.435527 4.999125 4.917476 0.000000 35 H 2.822233 7.126021 4.727858 3.497583 0.000000 36 H 7.843247 8.811767 8.542748 5.245306 5.211416 37 H 9.099575 8.383289 9.217189 5.628613 6.805528 38 H 10.991798 9.103614 10.832806 7.004635 8.928717 39 H 9.428025 7.388158 9.449321 5.000134 8.073206 40 H 7.128114 6.501814 7.550424 2.758994 5.623689 41 H 3.366856 5.164019 4.095420 3.167708 4.521625 42 H 3.386795 7.822933 4.648019 6.929960 6.061506 43 H 2.135389 7.906621 3.970770 6.557122 4.570397 44 H 2.817130 5.159666 2.705684 3.630518 2.567501 45 H 4.112102 4.598775 3.800792 2.535834 3.068472 46 H 4.260259 7.381435 6.168631 2.655942 3.061225 47 H 4.435372 8.581607 6.759664 3.899497 2.514252 48 H 3.079910 7.835992 5.637677 3.749922 2.474136 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727138 2.458301 0.000000 39 H 6.290748 4.956593 4.301987 0.000000 40 H 4.746288 4.297264 4.956164 2.472954 0.000000 41 H 8.222505 8.794612 10.072369 7.344549 5.464529 42 H 11.094200 12.212362 13.882463 11.581789 9.514940 43 H 9.715098 11.120570 13.085331 11.535277 9.242375 44 H 5.988135 7.000914 8.947556 8.244624 6.076788 45 H 4.832300 5.443980 7.240881 6.600454 4.560103 46 H 5.819380 6.901141 8.477540 6.381300 4.040883 47 H 5.394133 7.007726 8.907851 7.553356 5.155166 48 H 6.714915 8.126449 9.937828 8.086984 5.700744 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950578 2.519441 0.000000 44 H 4.469891 5.977569 4.533212 0.000000 45 H 4.538894 7.175525 6.084873 1.772506 0.000000 46 H 3.518117 6.438956 6.085559 4.762003 4.407711 47 H 4.912448 6.912936 6.010010 4.911731 4.850892 48 H 3.563396 5.175725 4.578554 4.426058 4.754459 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.774204 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729801 0.0655229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5447217700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5022680675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000002 0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1353 735. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000551 0.000001296 0.000001608 2 9 -0.000000125 0.000002579 -0.000000135 3 9 0.000000411 -0.000000564 -0.000001544 4 8 -0.000000303 -0.000000157 -0.000002718 5 7 -0.000005097 0.000001221 0.000000344 6 7 0.000004439 -0.000002743 -0.000000161 7 7 0.000003875 -0.000001686 -0.000000982 8 7 -0.000000481 -0.000002234 -0.000001376 9 7 0.000000916 -0.000003690 -0.000000589 10 6 -0.000000193 0.000001557 0.000001707 11 6 0.000001504 -0.000002434 0.000001047 12 6 0.000002780 -0.000002879 -0.000000932 13 6 -0.000004358 0.000003907 0.000000168 14 6 0.000000869 0.000001095 -0.000000052 15 6 -0.000001958 0.000001460 0.000000699 16 6 0.000000491 0.000001438 -0.000001934 17 6 0.000000599 -0.000001565 -0.000000423 18 6 -0.000001030 0.000002341 0.000006282 19 6 0.000000115 -0.000002830 -0.000001124 20 6 -0.000000979 -0.000001119 -0.000000703 21 6 -0.000000348 0.000001429 -0.000003106 22 6 0.000002275 -0.000003424 -0.000001065 23 6 -0.000000195 -0.000001283 0.000001027 24 6 -0.000000589 -0.000000695 -0.000000612 25 6 -0.000003377 -0.000001211 -0.000001319 26 6 0.000000679 -0.000002068 0.000000668 27 6 -0.000000503 0.000000027 0.000000169 28 6 -0.000003568 0.000001744 0.000001807 29 6 0.000000730 0.000000432 -0.000000189 30 6 -0.000000040 0.000000898 0.000000585 31 6 -0.000000145 0.000002533 0.000001877 32 1 0.000001799 -0.000002225 -0.000000816 33 1 0.000001155 0.000001376 0.000000904 34 1 0.000000338 -0.000000152 -0.000000201 35 1 0.000000953 0.000001574 0.000001274 36 1 0.000001119 0.000000447 0.000000407 37 1 -0.000000161 0.000000096 -0.000000671 38 1 0.000000799 -0.000001399 -0.000000668 39 1 -0.000000857 -0.000001903 -0.000001434 40 1 -0.000000961 0.000000183 -0.000001951 41 1 -0.000000539 -0.000000147 0.000000214 42 1 -0.000000479 0.000001187 0.000000651 43 1 -0.000000168 0.000001736 0.000001268 44 1 0.000001691 0.000001953 0.000000813 45 1 0.000002056 0.000000753 0.000000288 46 1 -0.000000833 0.000000577 0.000000098 47 1 -0.000001743 0.000001147 0.000000328 48 1 -0.000001116 0.000001424 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001679 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 0.000004730 RMS 0.000000992 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 6.91D-10 DEPred=-2.02D-11 R=-3.42D+01 Trust test=-3.42D+01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00023 0.00257 0.00353 0.00394 Eigenvalues --- 0.00537 0.00764 0.00908 0.01123 0.01335 Eigenvalues --- 0.01694 0.01751 0.01835 0.01907 0.02026 Eigenvalues --- 0.02110 0.02137 0.02154 0.02160 0.02179 Eigenvalues --- 0.02192 0.02208 0.02218 0.02229 0.02242 Eigenvalues --- 0.02249 0.02262 0.02280 0.02296 0.02391 Eigenvalues --- 0.02425 0.02692 0.02823 0.03172 0.04417 Eigenvalues --- 0.04755 0.04973 0.05114 0.05196 0.05462 Eigenvalues --- 0.05587 0.05728 0.06286 0.06563 0.07045 Eigenvalues --- 0.07853 0.08259 0.08693 0.09101 0.11503 Eigenvalues --- 0.13752 0.14145 0.14298 0.14968 0.15185 Eigenvalues --- 0.15347 0.15710 0.15841 0.15940 0.16000 Eigenvalues --- 0.16001 0.16015 0.16057 0.16198 0.17363 Eigenvalues --- 0.17901 0.18491 0.19691 0.20559 0.21541 Eigenvalues --- 0.21646 0.21788 0.22404 0.22550 0.22837 Eigenvalues --- 0.23071 0.23396 0.23587 0.24441 0.24706 Eigenvalues --- 0.24982 0.25196 0.25395 0.26503 0.27222 Eigenvalues --- 0.27925 0.28661 0.29974 0.30497 0.31147 Eigenvalues --- 0.31751 0.32356 0.34044 0.34292 0.34451 Eigenvalues --- 0.34532 0.34612 0.34664 0.35195 0.35307 Eigenvalues --- 0.35355 0.35505 0.35544 0.35589 0.35611 Eigenvalues --- 0.35733 0.35810 0.36109 0.36475 0.36572 Eigenvalues --- 0.37538 0.38453 0.39192 0.40755 0.41835 Eigenvalues --- 0.42897 0.43052 0.43480 0.45081 0.45611 Eigenvalues --- 0.46078 0.46866 0.46900 0.47213 0.47643 Eigenvalues --- 0.47850 0.48192 0.48581 0.48934 0.50161 Eigenvalues --- 0.52402 0.53121 0.53659 0.54671 0.59368 Eigenvalues --- 0.59701 0.66421 1.23420 Eigenvalue 1 is 4.51D-08 Eigenvector: D13 D15 D16 D14 D12 1 0.33047 0.32205 0.29136 0.28613 0.28392 D9 D27 D2 D17 D19 1 -0.27675 0.20776 -0.19447 -0.15757 -0.15235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-4.68259008D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02327 0.48273 -0.03379 0.58120 -0.05342 Iteration 1 RMS(Cart)= 0.00011861 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 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53954 0.00000 0.00001 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00001 -0.00001 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55525 0.00000 0.00001 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00001 0.00001 2.73408 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00001 -0.00001 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 -0.00001 0.00000 2.04187 R18 2.93588 0.00000 -0.00001 0.00001 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00001 0.00001 2.06056 R21 2.95554 0.00000 -0.00001 0.00002 0.00001 2.95554 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84664 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 -0.00001 -0.00001 2.06347 R27 2.06441 0.00000 0.00000 0.00000 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 -0.00001 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 -0.00001 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00001 -0.00001 0.00000 2.71307 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 -0.00001 2.64489 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00002 -0.00002 2.64466 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 -0.00001 -0.00001 2.64360 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 0.00000 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 -0.00001 -0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00001 0.00002 1.86269 A3 1.91281 0.00000 0.00000 0.00000 -0.00001 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 -0.00001 -0.00001 2.25740 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78777 A7 1.78553 0.00000 0.00000 0.00001 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 -0.00001 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00001 0.00001 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 -0.00001 0.00000 2.14427 A14 2.20987 0.00000 -0.00001 0.00001 0.00000 2.20987 A15 1.95461 0.00000 0.00001 -0.00001 0.00000 1.95461 A16 1.90237 0.00000 -0.00001 0.00002 0.00001 1.90238 A17 1.85874 0.00000 -0.00001 0.00000 -0.00001 1.85874 A18 1.93049 0.00000 0.00000 -0.00002 -0.00002 1.93047 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89765 0.00000 0.00000 0.00001 0.00001 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00001 1.91446 A22 1.92937 0.00000 -0.00001 -0.00001 -0.00001 1.92936 A23 1.86884 0.00000 -0.00002 0.00000 -0.00002 1.86882 A24 1.91553 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90774 0.00000 0.00001 0.00000 0.00001 1.90775 A26 1.92731 0.00000 0.00000 0.00001 0.00001 1.92732 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92678 0.00000 0.00001 0.00001 0.00002 1.92680 A29 1.88491 0.00000 -0.00001 0.00002 0.00001 1.88492 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00001 -0.00002 -0.00002 1.90269 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92200 0.00000 -0.00001 0.00003 0.00002 1.92202 A34 1.92620 0.00000 0.00000 -0.00001 -0.00001 1.92619 A35 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92852 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89907 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 -0.00001 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 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0.00000 0.00001 0.00727 D86 3.13904 0.00000 0.00001 0.00000 0.00000 3.13905 D87 -3.11542 0.00000 0.00001 0.00000 0.00001 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00001 -0.00003 -0.00002 3.13871 D90 0.00097 0.00000 0.00000 0.00000 -0.00001 0.00096 D91 0.00691 0.00000 0.00002 -0.00003 -0.00001 0.00690 D92 -3.13085 0.00000 0.00001 0.00000 0.00000 -3.13085 D93 3.14088 0.00000 -0.00002 0.00003 0.00001 3.14089 D94 0.00210 0.00000 -0.00001 0.00002 0.00001 0.00210 D95 -0.00455 0.00000 -0.00001 0.00001 -0.00001 -0.00455 D96 3.13986 0.00000 0.00000 0.00000 -0.00001 3.13985 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13563 0.00000 -0.00001 -0.00001 -0.00001 -3.13565 D99 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D100 0.00314 0.00000 -0.00001 0.00000 -0.00001 0.00313 D101 -3.10886 0.00000 0.00000 0.00002 0.00001 -3.10885 D102 0.02627 0.00000 -0.00001 0.00002 0.00002 0.02629 D103 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D104 3.13657 0.00000 -0.00001 0.00001 -0.00001 3.13656 D105 -0.02329 0.00000 0.00000 0.00002 0.00002 -0.02328 D106 3.10758 0.00000 0.00001 -0.00002 -0.00001 3.10757 D107 -3.13279 0.00000 0.00001 0.00004 0.00004 -3.13275 D108 -0.00192 0.00000 0.00002 0.00000 0.00002 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00000 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00001 -0.00001 0.00000 0.00460 D112 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D113 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14015 0.00000 0.00000 -0.00001 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D121 3.13198 0.00000 0.00000 -0.00003 -0.00004 3.13195 D122 0.00093 0.00000 -0.00001 0.00000 -0.00001 0.00092 D123 -0.00868 0.00000 0.00000 -0.00003 -0.00003 -0.00871 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000715 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-7.067053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992113 7.926169 6.673707 2 9 0 -2.014878 10.809339 2.836284 3 9 0 2.403650 9.481300 -0.007209 4 8 0 1.073333 8.394854 4.462112 5 7 0 1.118682 11.163960 5.087767 6 7 0 2.143244 10.900761 5.930035 7 7 0 2.713899 12.533202 4.472414 8 7 0 -0.509809 7.358391 6.485160 9 7 0 3.787389 4.284513 11.983333 10 6 0 3.070958 11.746364 5.521949 11 6 0 1.479604 12.132339 4.227271 12 6 0 -0.105638 10.394973 5.142196 13 6 0 -0.065299 9.168724 4.189115 14 6 0 -1.364261 8.316428 4.369131 15 6 0 -1.369564 7.100474 3.431512 16 6 0 -1.497251 7.857412 5.797696 17 6 0 -2.208378 7.236538 8.038632 18 6 0 -0.889748 7.008714 7.764461 19 6 0 2.997179 4.747502 11.271961 20 6 0 0.110842 6.432111 8.681657 21 6 0 -0.107490 6.402824 10.064262 22 6 0 0.833208 5.848354 10.917215 23 6 0 2.017840 5.319883 10.391906 24 6 0 2.251809 5.352159 9.013057 25 6 0 1.301831 5.905438 8.168736 26 6 0 0.057825 9.654051 2.747363 27 6 0 1.183297 9.331076 1.991524 28 6 0 1.306194 9.807554 0.696449 29 6 0 0.343072 10.607113 0.103591 30 6 0 -0.785388 10.935758 0.846396 31 6 0 -0.906470 10.458254 2.140000 32 1 0 4.037525 11.801949 6.002172 33 1 0 0.820374 12.509006 3.458478 34 1 0 0.916349 7.957565 5.317717 35 1 0 -2.220451 8.952038 4.132516 36 1 0 -2.756641 7.022867 8.943943 37 1 0 -1.010527 6.831337 10.484991 38 1 0 0.658931 5.831046 11.986868 39 1 0 3.171013 4.943528 8.609196 40 1 0 1.477127 5.927200 7.099660 41 1 0 1.959081 8.713598 2.423733 42 1 0 0.474376 10.962618 -0.911110 43 1 0 -1.570801 11.557996 0.434386 44 1 0 -0.944969 11.045845 4.894929 45 1 0 -0.214922 10.059400 6.173904 46 1 0 -0.487662 6.482583 3.612613 47 1 0 -2.263783 6.495569 3.598533 48 1 0 -1.361955 7.422325 2.387749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898313 0.000000 3 F 8.727389 5.419643 0.000000 4 O 4.651738 4.243831 4.787999 0.000000 5 N 5.467827 3.874807 5.517360 2.839270 0.000000 6 N 5.981065 5.183593 6.110118 3.095009 1.352190 7 N 7.656959 5.292444 5.429308 4.451684 2.190479 8 N 2.553381 5.242953 7.426024 2.770075 4.368873 9 N 9.349622 12.645480 13.141325 8.990537 10.099388 10 C 7.258186 5.827224 6.012270 4.043066 2.083048 11 C 6.608568 3.987052 5.080619 3.766830 1.344795 12 C 4.095394 3.022271 5.800663 2.419290 1.446812 13 C 4.035267 2.884897 4.878785 1.403526 2.488043 14 C 2.848380 2.997920 5.891216 2.440628 3.845762 15 C 3.718369 3.811352 5.632963 2.950475 5.044450 16 C 1.733994 4.213285 7.179899 2.946274 4.275555 17 C 1.718387 6.314014 9.541766 4.990272 5.933092 18 C 2.539962 6.324365 8.795396 4.084186 5.335218 19 C 8.192648 11.533743 12.246664 7.961055 9.107357 20 C 3.986528 7.605735 9.489516 4.752190 6.026790 21 C 4.705050 8.677509 10.826697 6.061898 6.995529 22 C 6.079289 9.900728 11.619278 6.943391 7.894279 23 C 6.761461 10.172726 11.207489 6.746109 7.943275 24 C 6.292600 9.281054 9.921596 5.599812 7.104148 25 C 4.975583 7.967675 8.991488 4.470846 6.097374 26 C 5.263447 2.374594 3.622209 2.357371 2.980392 27 C 6.428892 3.623148 2.346649 2.644317 3.598661 28 C 7.598859 4.075780 1.343870 4.028668 4.599855 29 C 7.840749 3.615029 2.350684 4.942073 5.074806 30 C 6.919885 2.342495 3.607499 4.794210 4.654760 31 C 5.596058 1.355227 4.064706 3.683673 3.645352 32 H 8.055336 6.902152 6.645873 4.771427 3.124549 33 H 6.773120 3.363726 4.866698 4.242348 2.133710 34 H 4.137121 4.783536 5.734864 0.973614 3.220992 35 H 2.847020 2.274212 6.228944 3.356799 4.117634 36 H 2.454664 7.224339 10.620528 6.052921 6.858344 37 H 4.432970 8.679627 11.347473 6.562174 7.241214 38 H 6.778595 10.754806 12.658052 7.960326 8.732065 39 H 7.115223 9.727678 9.768451 5.788800 7.436821 40 H 4.914409 7.362455 7.999853 3.634421 5.621375 41 H 6.572415 4.511616 2.587757 2.245247 3.715861 42 H 8.875022 4.501427 2.594887 5.985288 6.036736 43 H 7.357949 2.554762 4.505988 5.763635 5.389113 44 H 4.133670 2.332094 6.139381 3.359856 2.076004 45 H 3.537409 3.865483 6.737750 2.713033 2.044076 46 H 4.210287 4.653589 5.518614 2.610581 5.164467 47 H 3.468973 4.387663 6.610664 3.935657 5.954222 48 H 4.613102 3.478412 4.914772 3.343565 5.238654 6 7 8 9 10 6 N 0.000000 7 N 2.261674 0.000000 8 N 4.460408 6.420445 0.000000 9 N 9.117037 11.207460 7.625258 0.000000 10 C 1.319936 1.359459 5.744909 9.896564 0.000000 11 C 2.203771 1.320708 5.643262 11.272566 2.087480 12 C 2.435977 3.601448 3.344807 9.964665 3.472929 13 C 3.302789 4.373090 2.957484 9.972389 4.272796 14 C 4.627936 5.867133 2.474974 10.038521 5.724039 15 C 5.746706 6.875514 3.182839 10.375811 6.758141 16 C 4.746862 6.430644 1.302562 8.885670 6.005708 17 C 6.067069 8.062343 2.305051 7.760434 7.385365 18 C 5.264237 7.371826 1.379579 6.862635 6.569732 19 C 8.193166 10.340755 6.482992 1.159673 9.058264 20 C 5.627692 7.856014 2.463292 5.387971 6.854731 21 C 6.510689 8.764162 3.726251 4.831165 7.699907 22 C 7.219071 9.474158 4.871040 3.508474 8.300781 23 C 7.146343 9.357182 5.080078 2.595368 8.131740 24 C 6.348528 8.508722 4.247561 3.510044 7.331078 25 C 5.538322 7.719067 2.868370 4.832861 6.652196 26 C 4.004081 4.280192 4.423051 11.315685 4.599465 27 C 4.347100 4.330262 5.191421 11.492839 4.675551 28 C 5.411670 4.865049 6.542586 12.808359 5.491705 29 C 6.105268 5.330784 7.211520 13.891252 6.172346 30 C 5.866984 5.286289 6.683499 13.754299 6.114678 31 C 4.884766 4.780444 5.352280 12.531505 5.377429 32 H 2.098962 2.151017 6.376263 9.609823 1.080720 33 H 3.231877 2.148043 6.120378 12.211413 3.147167 34 H 3.246939 4.988205 1.938004 8.134164 4.363377 35 H 5.105921 6.106396 3.316766 10.932304 6.143109 36 H 6.937621 8.960200 3.347603 7.717564 8.245143 37 H 6.874162 9.084806 4.065360 5.634833 8.089981 38 H 8.036817 10.276615 5.828168 3.489846 9.088677 39 H 6.612325 8.655927 4.887898 3.492710 7.471257 40 H 5.152479 7.216044 2.524646 5.646769 6.236356 41 H 4.136635 4.399571 4.942387 10.693243 4.475811 42 H 7.042031 6.038587 8.286366 14.894287 6.981457 43 H 6.665452 5.967860 7.441387 14.662603 6.889464 44 H 3.260300 3.972162 4.039246 10.879168 4.124506 45 H 2.515613 4.194373 2.734828 9.116868 3.750720 46 H 5.640249 6.899221 3.003174 9.652799 6.634511 47 H 6.653082 7.873627 3.486187 10.574040 7.728508 48 H 6.077313 6.861449 4.185572 11.332998 6.940551 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342335 1.553601 0.000000 14 C 4.761184 2.549923 1.564007 0.000000 15 C 5.837008 3.921438 2.559830 1.535482 0.000000 16 C 5.440856 2.967404 2.521420 1.506379 2.487586 17 C 7.217794 4.773528 4.810915 3.917133 4.684835 18 C 6.661612 4.354061 4.257752 3.669270 4.360400 19 C 10.318261 8.893561 8.893406 8.911142 9.277800 20 C 7.362586 5.317794 5.263365 4.931984 5.495665 21 C 8.331667 6.337507 6.493792 6.138068 6.787704 22 C 9.201177 7.409725 7.556421 7.334689 7.902896 23 C 9.203367 7.604285 7.591287 7.529389 7.943053 24 C 8.334920 6.780199 6.573095 6.590061 6.879288 25 C 7.371638 5.594358 5.324984 5.230480 5.568281 26 C 3.217686 2.512153 1.526222 2.538050 3.004373 27 C 3.596309 3.566506 2.532737 3.629405 3.683240 28 C 4.231005 4.701382 3.806286 4.779475 4.687060 29 C 4.541229 5.062991 4.350545 5.133913 5.128811 30 C 4.241735 4.382740 3.848989 4.427827 4.661920 31 C 3.585054 3.107815 2.563071 3.125063 3.627279 32 H 3.130877 4.459254 5.201367 6.632871 7.612410 33 H 1.080512 2.856841 3.532101 4.814523 5.835133 34 H 4.351445 2.648816 1.924650 2.495953 3.085089 35 H 4.879928 2.752080 2.166757 1.092267 2.154926 36 H 8.142449 5.731684 5.869958 4.953880 5.684796 37 H 8.570906 6.485660 6.781952 6.303520 7.067737 38 H 10.029514 8.262175 8.512905 8.264403 8.883713 39 H 8.587266 7.243948 6.918316 7.065644 7.216486 40 H 6.837717 5.128139 4.621452 4.608436 4.789105 41 H 3.894925 3.805276 2.724303 3.871295 3.833754 42 H 5.364857 6.107466 5.433379 6.185778 6.097101 43 H 4.901104 5.065846 4.698207 5.102219 5.375199 44 H 2.739488 1.090528 2.189881 2.811047 4.229400 45 H 3.310268 1.090401 2.180614 2.759735 4.196327 46 H 6.013958 4.218099 2.779586 2.168810 1.091943 47 H 6.795693 4.716549 3.511107 2.172208 1.092443 48 H 5.800219 4.242870 2.824207 2.173776 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.226547 1.365964 0.000000 19 C 7.735569 6.614192 5.702968 0.000000 20 C 3.596482 2.537590 1.474755 4.228300 0.000000 21 C 4.717081 3.035125 2.503621 3.719892 1.400044 22 C 5.973009 4.411863 3.775563 2.453669 2.420807 23 C 6.316778 5.203112 4.267281 1.435696 2.792605 24 C 5.538077 4.938994 3.764645 2.454350 2.420715 25 C 4.155345 3.756371 2.486700 3.720891 1.399617 26 C 3.866614 6.243202 5.750389 10.265612 6.752744 27 C 4.883029 7.242794 6.558786 10.508370 7.369671 28 C 6.138817 8.536392 7.912803 11.845041 8.751344 29 C 6.585627 8.990859 8.553201 12.888437 9.542945 30 C 5.873529 8.212027 7.955639 12.700186 9.081706 31 C 4.526825 6.846041 6.598043 11.456172 7.748422 32 H 6.799627 8.000090 7.096392 8.866691 7.171725 33 H 5.699180 7.612494 7.191607 11.226306 8.044482 34 H 2.462900 4.205612 3.185727 7.077244 3.780469 35 H 2.119917 4.266243 4.328776 9.791500 5.699092 36 H 3.490186 1.079739 2.208318 6.610854 2.939429 37 H 4.822910 2.753852 2.728980 4.585128 2.160755 38 H 6.860112 5.077936 4.649090 2.674429 3.403836 39 H 6.179639 5.875482 4.633395 2.675624 3.403789 40 H 3.777268 4.022310 2.685839 4.594600 2.150438 41 H 4.905396 7.146783 6.288547 9.751856 6.912509 42 H 7.650993 10.058763 9.631184 13.907531 10.615029 43 H 6.516504 8.769610 8.653889 13.590522 9.854953 44 H 3.359481 5.098028 4.953351 9.791639 6.061402 45 H 2.575782 3.926783 3.505987 8.032685 4.421784 46 H 2.772005 4.808218 4.204322 8.591870 5.104504 47 H 2.697870 4.501843 4.416588 9.466518 5.610795 48 H 3.440253 5.716942 5.413232 10.251144 6.539338 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407725 1.399495 0.000000 24 C 2.788409 2.425790 1.398930 0.000000 25 C 2.413835 2.788729 2.407909 1.386166 0.000000 26 C 8.008422 9.046051 9.003649 7.910674 6.707528 27 C 8.683887 9.587486 9.346258 8.140973 7.064488 28 C 10.067105 10.971009 10.707357 9.482125 8.429804 29 C 10.820999 11.824572 11.687988 10.518385 9.384643 30 C 10.294469 11.398375 11.424224 10.348696 9.125638 31 C 8.937495 10.065643 10.151276 9.126109 7.870857 32 H 7.926681 8.358863 8.084928 7.338529 6.851778 33 H 9.043383 9.999861 10.059316 9.171849 8.125604 34 H 5.098545 5.984151 5.823920 4.714566 3.533855 35 H 6.793285 8.061627 8.386633 7.535246 6.162736 36 H 2.942375 4.261490 5.271851 5.280210 4.280279 37 H 1.084487 2.133643 3.385877 3.872647 3.401371 38 H 2.147264 1.083896 2.156810 3.407367 3.872595 39 H 3.872383 3.407492 2.156271 1.083983 2.147817 40 H 3.395011 3.872284 3.391178 2.142871 1.083571 41 H 8.245488 9.034182 8.660977 7.402982 6.428281 42 H 11.899121 12.891615 12.727171 11.538007 10.426090 43 H 11.020508 12.176575 12.285951 11.256925 10.001180 44 H 6.998644 8.151304 8.472404 7.719873 6.495360 45 H 5.340129 6.428879 6.726052 6.025253 4.851319 46 H 6.463333 7.450111 7.320397 6.160142 4.928857 47 H 6.816441 7.973290 8.115691 7.142481 5.826544 48 H 7.844866 8.946950 8.939228 7.825573 6.543433 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405875 1.385407 0.000000 29 C 2.824752 2.428691 1.385056 0.000000 30 C 2.442838 2.786044 2.381185 1.390391 0.000000 31 C 1.394811 2.379013 2.720869 2.393841 1.384226 32 H 5.571828 5.507915 6.291938 7.061861 7.112862 33 H 3.039397 3.518935 3.893927 3.885908 3.446237 34 H 3.197162 3.608511 4.993050 5.876722 5.635446 35 H 2.757174 4.038937 4.997567 5.054024 4.097943 36 H 7.296709 8.317877 9.606366 10.030298 9.206890 37 H 8.305418 9.121433 10.490024 11.129338 10.478524 38 H 10.017243 10.603400 11.987708 12.811045 12.339136 39 H 8.138922 8.185058 9.473535 10.602772 10.574545 40 H 5.903077 6.145385 7.489157 8.493094 8.325139 41 H 2.145684 1.081631 2.146279 3.402932 3.867571 42 H 3.907721 3.404376 2.147170 1.083163 2.162534 43 H 3.409882 3.868967 3.377843 2.162524 1.083423 44 H 2.748587 3.987444 4.922228 4.980809 4.053173 45 H 3.461197 4.469650 5.690319 6.120461 5.429160 46 H 3.332330 3.678852 4.772564 5.478605 5.250845 47 H 4.011279 4.743937 5.668868 5.992921 5.429106 48 H 2.669400 3.206031 3.958387 4.274034 3.879744 31 32 33 34 35 31 C 0.000000 32 H 6.415994 0.000000 33 H 2.987634 4.161775 0.000000 34 H 4.435538 4.998951 4.917479 0.000000 35 H 2.822295 7.125999 4.727892 3.497598 0.000000 36 H 7.843384 8.812169 8.543014 5.245382 5.211433 37 H 9.099683 8.383643 9.217375 5.628673 6.805529 38 H 10.991922 9.104019 10.833036 7.004708 8.928734 39 H 9.428074 7.388190 9.449437 5.000176 8.073209 40 H 7.128128 6.501753 7.550476 2.759017 5.623671 41 H 3.366855 5.163630 4.095421 3.167652 4.521645 42 H 3.386796 7.822658 4.648045 6.929932 6.061574 43 H 2.135389 7.906521 3.970802 6.557129 4.570473 44 H 2.817159 5.159741 2.705674 3.630527 2.567519 45 H 4.112142 4.598834 3.800783 2.535851 3.068495 46 H 4.260276 7.381258 6.168670 2.655973 3.061220 47 H 4.435368 8.581470 6.759664 3.899520 2.514211 48 H 3.079888 7.835786 5.637672 3.749915 2.474115 36 37 38 39 40 36 H 0.000000 37 H 2.336755 0.000000 38 H 4.727151 2.458314 0.000000 39 H 6.290691 4.956583 4.301967 0.000000 40 H 4.746225 4.297249 4.956158 2.472966 0.000000 41 H 8.222514 8.794620 10.072390 7.344532 5.464483 42 H 11.094286 12.212433 13.882541 11.581775 9.514902 43 H 9.715255 11.120695 13.085469 11.535315 9.242380 44 H 5.988407 7.001083 8.947749 8.244717 6.076834 45 H 4.832596 5.444157 7.241074 6.600557 4.560167 46 H 5.819214 6.901057 8.477460 6.381256 4.040834 47 H 5.393919 7.007617 8.907751 7.553316 5.155127 48 H 6.714789 8.126382 9.937768 8.086942 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287612 0.000000 43 H 4.950573 2.519441 0.000000 44 H 4.469865 5.977588 4.533256 0.000000 45 H 4.538860 7.175539 6.084921 1.772518 0.000000 46 H 3.518155 6.438968 6.085568 4.762019 4.407745 47 H 4.912472 6.912953 6.010009 4.911713 4.850903 48 H 3.563420 5.175737 4.578538 4.426028 4.754452 46 47 48 46 H 0.000000 47 H 1.776224 0.000000 48 H 1.774203 1.771487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321928 0.0729794 0.0655217 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5394866626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4970329003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000038 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2249 204. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000002868 0.000000611 0.000001449 2 9 0.000000381 -0.000000882 0.000001657 3 9 0.000000368 -0.000000644 -0.000001261 4 8 0.000001150 -0.000003212 0.000001472 5 7 0.000000458 -0.000007631 -0.000003864 6 7 -0.000001603 -0.000000757 0.000003632 7 7 0.000005851 -0.000001268 -0.000002574 8 7 0.000001190 -0.000002406 -0.000001760 9 7 0.000002474 -0.000004773 0.000000890 10 6 -0.000002444 0.000001026 -0.000001973 11 6 0.000000381 0.000002103 0.000004684 12 6 0.000002981 -0.000000089 0.000001613 13 6 -0.000005014 -0.000001752 0.000003408 14 6 0.000003875 0.000006373 -0.000000129 15 6 -0.000006471 -0.000000873 -0.000002503 16 6 -0.000002130 -0.000001006 -0.000001586 17 6 0.000000403 0.000000116 0.000002339 18 6 -0.000002544 0.000001064 0.000005002 19 6 -0.000001260 -0.000002330 -0.000000818 20 6 -0.000001449 -0.000000490 -0.000003850 21 6 -0.000001556 0.000000504 0.000003282 22 6 -0.000005246 0.000000915 0.000000839 23 6 0.000004050 -0.000003135 0.000000599 24 6 -0.000000424 -0.000000436 -0.000006037 25 6 0.000000642 -0.000000584 -0.000003151 26 6 0.000002375 -0.000000342 -0.000000532 27 6 -0.000001243 -0.000000953 0.000000211 28 6 -0.000002213 0.000001502 -0.000000381 29 6 -0.000000236 0.000000452 -0.000000285 30 6 -0.000000380 0.000000876 0.000000227 31 6 -0.000001111 0.000005223 0.000002303 32 1 0.000000527 -0.000002241 -0.000000285 33 1 0.000000489 0.000002167 -0.000000315 34 1 -0.000000833 0.000002242 -0.000002281 35 1 0.000000036 0.000004899 0.000000621 36 1 0.000000688 0.000001397 -0.000000304 37 1 0.000000862 -0.000000641 -0.000000137 38 1 0.000000236 -0.000001075 0.000000015 39 1 0.000000214 -0.000002455 -0.000002748 40 1 -0.000000477 -0.000001161 -0.000000893 41 1 -0.000000983 0.000000186 0.000000481 42 1 -0.000000348 0.000001554 0.000000306 43 1 -0.000000092 0.000001950 0.000001492 44 1 0.000004717 0.000002261 0.000002568 45 1 0.000000942 0.000000549 -0.000002246 46 1 0.000001080 0.000000855 0.000001184 47 1 -0.000000309 0.000001555 -0.000000260 48 1 -0.000000870 0.000000755 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007631 RMS 0.000002295 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 0.000007242 RMS 0.000001513 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.65D-09 DEPred=-7.07D-10 R=-2.34D+00 Trust test=-2.34D+00 RLast= 6.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00132 0.00294 0.00333 0.00482 Eigenvalues --- 0.00648 0.00743 0.00806 0.01163 0.01289 Eigenvalues --- 0.01579 0.01756 0.01890 0.01986 0.02010 Eigenvalues --- 0.02071 0.02134 0.02151 0.02157 0.02166 Eigenvalues --- 0.02194 0.02211 0.02218 0.02234 0.02241 Eigenvalues --- 0.02252 0.02258 0.02298 0.02345 0.02392 Eigenvalues --- 0.02523 0.02754 0.02898 0.03225 0.04315 Eigenvalues --- 0.04652 0.04977 0.05139 0.05295 0.05397 Eigenvalues --- 0.05589 0.05789 0.06396 0.06534 0.06920 Eigenvalues --- 0.07857 0.08269 0.08737 0.09171 0.12139 Eigenvalues --- 0.12621 0.13869 0.14199 0.14758 0.15297 Eigenvalues --- 0.15392 0.15730 0.15834 0.15894 0.15986 Eigenvalues --- 0.16014 0.16032 0.16037 0.16283 0.17035 Eigenvalues --- 0.17677 0.18539 0.19568 0.20171 0.21366 Eigenvalues --- 0.21777 0.22055 0.22368 0.22674 0.22943 Eigenvalues --- 0.23067 0.23274 0.23832 0.24537 0.24729 Eigenvalues --- 0.24991 0.25251 0.25402 0.26495 0.27631 Eigenvalues --- 0.28254 0.29401 0.30108 0.30725 0.31704 Eigenvalues --- 0.31996 0.32679 0.33990 0.34345 0.34451 Eigenvalues --- 0.34574 0.34649 0.34696 0.35240 0.35354 Eigenvalues --- 0.35483 0.35510 0.35542 0.35590 0.35628 Eigenvalues --- 0.35709 0.35818 0.36177 0.36421 0.36736 Eigenvalues --- 0.37446 0.38406 0.39571 0.41332 0.41830 Eigenvalues --- 0.42932 0.43442 0.43897 0.45191 0.45699 Eigenvalues --- 0.46040 0.46769 0.47288 0.47605 0.47755 Eigenvalues --- 0.47761 0.48476 0.49023 0.49539 0.50097 Eigenvalues --- 0.52311 0.53283 0.53695 0.54767 0.59247 Eigenvalues --- 0.59749 0.66550 1.24368 Eigenvalue 1 is 5.26D-08 Eigenvector: D63 D65 D67 D75 D76 1 -0.33807 -0.32743 -0.32211 0.27736 0.27256 D73 D74 D64 D66 D68 1 0.25853 0.25373 -0.22990 -0.21926 -0.21394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.19821157D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01290 0.02906 0.64464 -0.00684 0.32024 Iteration 1 RMS(Cart)= 0.00009935 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 3.27677 0.00000 0.00000 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73408 -0.00001 -0.00001 0.00000 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00001 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00001 2.46149 R14 2.60703 0.00000 0.00001 0.00000 0.00001 2.60703 R15 2.19146 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R20 2.06056 0.00000 -0.00001 0.00000 -0.00001 2.06055 R21 2.95554 0.00000 -0.00002 0.00000 -0.00002 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84664 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06347 0.00000 0.00001 0.00000 0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64466 0.00001 0.00002 0.00000 0.00002 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00001 0.00001 0.00000 0.00001 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00001 0.00000 0.00001 1.56298 A2 1.86269 0.00000 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0.00000 0.00091 D123 -0.00871 0.00000 0.00003 0.00000 0.00004 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000631 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-2.267439D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926224 6.673693 2 9 0 -2.014843 10.809350 2.836339 3 9 0 2.403572 9.481222 -0.007294 4 8 0 1.073320 8.394753 4.462061 5 7 0 1.118720 11.163839 5.087799 6 7 0 2.143211 10.900697 5.930167 7 7 0 2.713896 12.533223 4.472645 8 7 0 -0.509838 7.358289 6.485081 9 7 0 3.787403 4.284609 11.983357 10 6 0 3.070903 11.746378 5.522189 11 6 0 1.479640 12.132298 4.227392 12 6 0 -0.105607 10.394873 5.142200 13 6 0 -0.065299 9.168654 4.189085 14 6 0 -1.364278 8.316394 4.369071 15 6 0 -1.369614 7.100460 3.431416 16 6 0 -1.497274 7.857344 5.797629 17 6 0 -2.208356 7.236618 8.038627 18 6 0 -0.889750 7.008708 7.764420 19 6 0 2.997212 4.747599 11.271962 20 6 0 0.110853 6.432130 8.681614 21 6 0 -0.107451 6.402921 10.064230 22 6 0 0.833257 5.848484 10.917191 23 6 0 2.017883 5.319972 10.391885 24 6 0 2.251825 5.352185 9.013023 25 6 0 1.301832 5.905428 8.168694 26 6 0 0.057831 9.654020 2.747345 27 6 0 1.183268 9.331013 1.991473 28 6 0 1.306149 9.807513 0.696402 29 6 0 0.343046 10.607127 0.103588 30 6 0 -0.785384 10.935801 0.846429 31 6 0 -0.906450 10.458277 2.140026 32 1 0 4.037419 11.802006 6.002506 33 1 0 0.820448 12.508970 3.458565 34 1 0 0.916320 7.957458 5.317658 35 1 0 -2.220440 8.952055 4.132482 36 1 0 -2.756601 7.023032 8.943967 37 1 0 -1.010476 6.831461 10.484954 38 1 0 0.658999 5.831232 11.986850 39 1 0 3.171017 4.943526 8.609155 40 1 0 1.477109 5.927135 7.099613 41 1 0 1.959036 8.713497 2.423658 42 1 0 0.474341 10.962653 -0.911107 43 1 0 -1.570784 11.558077 0.434454 44 1 0 -0.944912 11.045788 4.894975 45 1 0 -0.214892 10.059265 6.173893 46 1 0 -0.487702 6.482572 3.612509 47 1 0 -2.263827 6.495551 3.598431 48 1 0 -1.362001 7.422328 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898236 0.000000 3 F 8.727361 5.419646 0.000000 4 O 4.651713 4.243819 4.788018 0.000000 5 N 5.467725 3.874784 5.517429 2.839269 0.000000 6 N 5.980944 5.183583 6.110330 3.095118 1.352187 7 N 7.656852 5.292467 5.429628 4.451801 2.190482 8 N 2.553376 5.242917 7.426017 2.770064 4.368845 9 N 9.349625 12.645404 13.141365 8.990518 10.099227 10 C 7.258064 5.827231 6.012607 4.043217 2.083042 11 C 6.608470 3.987058 5.080789 3.766884 1.344797 12 C 4.095304 3.022246 5.800692 2.419285 1.446805 13 C 4.035225 2.884879 4.878793 1.403529 2.488042 14 C 2.848386 2.997887 5.891187 2.440630 3.845750 15 C 3.718426 3.811339 5.632911 2.950482 5.044449 16 C 1.733991 4.213247 7.179882 2.946269 4.275534 17 C 1.718386 6.313926 9.541748 4.990240 5.932949 18 C 2.539956 6.324294 8.795387 4.084157 5.335107 19 C 8.192652 11.533657 12.246681 7.961020 9.107181 20 C 3.986521 7.605648 9.489502 4.752143 6.026639 21 C 4.705037 8.677394 10.826669 6.061841 6.995334 22 C 6.079277 9.900608 11.619254 6.943330 7.894068 23 C 6.761463 10.172631 11.207483 6.746057 7.943085 24 C 6.292603 9.280977 9.921598 5.599764 7.103988 25 C 4.975586 7.967608 8.991490 4.470803 6.097239 26 C 5.263415 2.374592 3.622208 2.357376 2.980397 27 C 6.428863 3.623147 2.346651 2.644329 3.598702 28 C 7.598826 4.075782 1.343871 4.028683 4.599904 29 C 7.840707 3.615033 2.350686 4.942083 5.074837 30 C 6.919836 2.342499 3.607504 4.794215 4.654765 31 C 5.596011 1.355226 4.064710 3.683676 3.645339 32 H 8.055201 6.902163 6.646291 4.771607 3.124540 33 H 6.773042 3.363740 4.866797 4.242373 2.133717 34 H 4.137090 4.783507 5.734883 0.973612 3.220975 35 H 2.847022 2.274159 6.228904 3.356793 4.117597 36 H 2.454660 7.224231 10.620506 6.052883 6.858165 37 H 4.432948 8.679496 11.347432 6.562113 7.241012 38 H 6.778578 10.754670 12.658019 7.960260 8.731835 39 H 7.115227 9.727612 9.768462 5.788755 7.436677 40 H 4.914422 7.362422 7.999875 3.634400 5.621291 41 H 6.572389 4.511610 2.587768 2.245257 3.715906 42 H 8.874980 4.501432 2.594889 5.985300 6.036769 43 H 7.357893 2.554767 4.505993 5.763638 5.389108 44 H 4.133579 2.332089 6.139418 3.359860 2.075980 45 H 3.537304 3.865451 6.737771 2.713017 2.044066 46 H 4.210340 4.653558 5.518545 2.610548 5.164430 47 H 3.469068 4.387669 6.610605 3.935654 5.954222 48 H 4.613156 3.478424 4.914711 3.343583 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460409 6.420459 0.000000 9 N 9.116858 11.207267 7.625276 0.000000 10 C 1.319938 1.359456 5.744927 9.896366 0.000000 11 C 2.203772 1.320710 5.643257 11.272400 2.087475 12 C 2.435966 3.601449 3.344784 9.964551 3.472920 13 C 3.302856 4.373174 2.957470 9.972356 4.272890 14 C 4.627972 5.867186 2.474981 10.038549 5.724099 15 C 5.746781 6.875618 3.182854 10.375911 6.758260 16 C 4.746861 6.430658 1.302565 8.885690 6.005721 17 C 6.066895 8.062184 2.305054 7.760437 7.385186 18 C 5.264116 7.371723 1.379583 6.862646 6.569619 19 C 8.192967 10.340547 6.483003 1.159674 9.058048 20 C 5.627525 7.855863 2.463288 5.387984 6.854568 21 C 6.510449 8.763927 3.726252 4.831168 7.699650 22 C 7.218812 9.473897 4.871039 3.508474 8.300498 23 C 7.146126 9.356966 5.080081 2.595373 8.131512 24 C 6.348369 8.508575 4.247556 3.510071 7.330929 25 C 5.538197 7.718961 2.868362 4.832885 6.652089 26 C 4.004168 4.280321 4.423041 11.315661 4.599600 27 C 4.347264 4.330495 5.191412 11.492844 4.675800 28 C 5.411840 4.865311 6.542576 12.808374 5.491973 29 C 6.105391 5.330988 7.211505 13.891247 6.172547 30 C 5.867051 5.286412 6.683481 13.754268 6.114794 31 C 4.884807 4.780524 5.352263 12.531464 5.377506 32 H 2.098956 2.151016 6.376288 9.609596 1.080719 33 H 3.231882 2.148043 6.120374 12.211266 3.147164 34 H 3.247011 4.988281 1.937990 8.134156 4.363482 35 H 5.105911 6.106401 3.316771 10.932313 6.143113 36 H 6.937394 8.959980 3.347606 7.717567 8.244899 37 H 6.873901 9.084541 4.065363 5.634830 8.089691 38 H 8.036527 10.276310 5.828168 3.489838 9.088348 39 H 6.612204 8.655817 4.887889 3.492755 7.471156 40 H 5.152438 7.216024 2.524640 5.646796 6.236348 41 H 4.136830 4.399825 4.942376 10.693260 4.476103 42 H 7.042158 6.038798 8.286352 14.894289 6.981665 43 H 6.665491 5.967946 7.441365 14.662560 6.889541 44 H 3.260242 3.972115 4.039229 10.879039 4.124439 45 H 2.515564 4.194343 2.734795 9.116737 3.750669 46 H 5.640308 6.899307 3.003172 9.652910 6.634621 47 H 6.653141 7.873719 3.486193 10.574149 7.728607 48 H 6.077411 6.861585 4.185589 11.333097 6.940701 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342378 1.553598 0.000000 14 C 4.761205 2.549913 1.563997 0.000000 15 C 5.837056 3.921436 2.559829 1.535488 0.000000 16 C 5.440854 2.967385 2.521407 1.506384 2.487596 17 C 7.217653 4.773407 4.810865 3.917145 4.684914 18 C 6.661513 4.353968 4.257711 3.669280 4.360460 19 C 10.318080 8.893434 8.893359 8.911162 9.277892 20 C 7.362445 5.317673 5.263308 4.931987 5.495728 21 C 8.331465 6.337355 6.493719 6.138064 6.787772 22 C 9.200954 7.409565 7.556345 7.334687 7.902969 23 C 9.203177 7.604145 7.591227 7.529399 7.943135 24 C 8.334776 6.780079 6.573042 6.590071 6.879363 25 C 7.371525 5.594253 5.324938 5.230491 5.568350 26 C 3.217754 2.512152 1.526223 2.538037 3.004367 27 C 3.596439 3.566522 2.532742 3.629383 3.683206 28 C 4.231148 4.701400 3.806291 4.779447 4.687019 29 C 4.541338 5.062999 4.350545 5.133883 5.128777 30 C 4.241797 4.382733 3.848985 4.427801 4.661901 31 C 3.585090 3.107799 2.563066 3.125045 3.627277 32 H 3.130872 4.459239 5.201475 6.632943 7.612558 33 H 1.080514 2.856853 3.532127 4.814534 5.835160 34 H 4.351471 2.648794 1.924642 2.495953 3.085101 35 H 4.879912 2.752049 2.166737 1.092269 2.154949 36 H 8.142261 5.731537 5.869897 4.953889 5.684888 37 H 8.570685 6.485500 6.781872 6.303509 7.067796 38 H 10.029261 8.262002 8.512821 8.264396 8.883786 39 H 8.587145 7.243841 6.918271 7.065654 7.216556 40 H 6.837669 5.128074 4.621433 4.608460 4.789174 41 H 3.895058 3.805292 2.724305 3.871272 3.833716 42 H 5.364966 6.107474 5.433379 6.185749 6.097065 43 H 4.901143 5.065833 4.698200 5.102192 5.375184 44 H 2.739457 1.090524 2.189893 2.811055 4.229420 45 H 3.310253 1.090397 2.180602 2.759722 4.196318 46 H 6.013977 4.218063 2.779551 2.168796 1.091947 47 H 6.795738 4.716551 3.511108 2.172221 1.092441 48 H 5.800290 4.242883 2.824222 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735583 6.614198 5.702976 0.000000 20 C 3.596482 2.537590 1.474752 4.228311 0.000000 21 C 4.717080 3.035115 2.503617 3.719898 1.400048 22 C 5.973007 4.411854 3.775558 2.453673 2.420809 23 C 6.316785 5.203119 4.267286 1.435700 2.792612 24 C 5.538080 4.939003 3.764648 2.454369 2.420718 25 C 4.155348 3.756381 2.486703 3.720908 1.399619 26 C 3.866604 6.243164 5.750359 10.265574 6.752699 27 C 4.883014 7.242767 6.558767 10.508356 7.369640 28 C 6.138799 8.536364 7.912785 11.845036 8.751318 29 C 6.585604 8.990819 8.553172 12.888415 9.542906 30 C 5.873505 8.211974 7.955599 12.700142 9.081653 31 C 4.526806 6.845986 6.598000 11.456119 7.748364 32 H 6.799644 7.999891 7.096270 8.866445 7.171549 33 H 5.699182 7.612379 7.191526 11.226146 8.044362 34 H 2.462890 4.205577 3.185697 7.077221 3.780425 35 H 2.119923 4.266244 4.328777 9.791502 5.699084 36 H 3.490190 1.079737 2.208318 6.610864 2.939436 37 H 4.822906 2.753831 2.728973 4.585131 2.160758 38 H 6.860109 5.077922 4.649084 2.674428 3.403839 39 H 6.179640 5.875493 4.633398 2.675655 3.403791 40 H 3.777277 4.022330 2.685850 4.594618 2.150443 41 H 4.905380 7.146761 6.288531 9.751853 6.912484 42 H 7.650970 10.058724 9.631157 13.907514 10.614992 43 H 6.516477 8.769547 8.653842 13.590467 9.854892 44 H 3.359473 5.097902 4.953258 9.791501 6.061280 45 H 2.575758 3.926635 3.505868 8.032542 4.421639 46 H 2.772000 4.808301 4.204382 8.591972 5.104571 47 H 2.697880 4.501955 4.416660 9.466623 5.610871 48 H 3.440267 5.717014 5.413287 10.251233 6.539394 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425800 1.398937 0.000000 25 C 2.413842 2.788736 2.407918 1.386167 0.000000 26 C 8.008356 9.045981 9.003597 7.910633 6.707495 27 C 8.683841 9.587438 9.346227 8.140950 7.064471 28 C 10.067061 10.970965 10.707333 9.482112 8.429794 29 C 10.820938 11.824509 11.687948 10.518360 9.384624 30 C 10.294389 11.398292 11.424166 10.348656 9.125606 31 C 8.937411 10.065555 10.151210 9.126060 7.870817 32 H 7.926391 8.358541 8.084673 7.338375 6.851674 33 H 9.043210 9.999668 10.059148 9.171719 8.125503 34 H 5.098494 5.984100 5.823878 4.714526 3.533816 35 H 6.793265 8.061607 8.386628 7.535245 6.162738 36 H 2.942367 4.261486 5.271866 5.280231 4.280299 37 H 1.084486 2.133642 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872393 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872291 3.391185 2.142870 1.083571 41 H 8.245451 9.034146 8.660953 7.402964 6.428266 42 H 11.899061 12.891555 12.727136 11.537988 10.426075 43 H 11.020416 12.176480 12.285883 11.256878 10.001141 44 H 6.998482 8.151131 8.472256 7.719752 6.495258 45 H 5.339955 6.428700 6.725893 6.025111 4.851190 46 H 6.463408 7.450194 7.320487 6.160223 4.928930 47 H 6.816531 7.973386 8.115789 7.142563 5.826617 48 H 7.844925 8.947015 8.939304 7.825644 6.543498 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571987 5.508210 6.292263 7.062108 7.113007 33 H 3.039434 3.519007 3.894010 3.885974 3.446274 34 H 3.197159 3.608520 4.993062 5.876726 5.635442 35 H 2.757151 4.038906 4.997528 5.053979 4.097899 36 H 7.296660 8.317844 9.606331 10.030246 9.206822 37 H 8.305342 9.121376 10.489966 11.129260 10.478427 38 H 10.017163 10.603343 11.987653 12.810968 12.339037 39 H 8.138888 8.185042 9.473530 10.602758 10.574516 40 H 5.903072 6.145391 7.489170 8.493102 8.325138 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987472 4.922257 4.980829 4.053181 45 H 3.461189 4.469658 5.690329 6.120461 5.429147 46 H 3.332296 3.678793 4.772506 5.478560 5.250815 47 H 4.011280 4.743904 5.668827 5.992893 5.429101 48 H 2.669410 3.206000 3.958343 4.274003 3.879738 31 32 33 34 35 31 C 0.000000 32 H 6.416090 0.000000 33 H 2.987652 4.161771 0.000000 34 H 4.435530 4.999082 4.917486 0.000000 35 H 2.822260 7.126009 4.727875 3.497589 0.000000 36 H 7.843314 8.811895 8.542858 5.245343 5.211428 37 H 9.099584 8.383311 9.217187 5.628620 6.805500 38 H 10.991820 9.103638 10.832816 7.004654 8.928706 39 H 9.428035 7.388100 9.449323 5.000141 8.073210 40 H 7.128120 6.501765 7.550430 2.758997 5.623689 41 H 3.366856 5.163982 4.095488 3.167662 4.521616 42 H 3.386797 7.822920 4.648109 6.929938 6.061529 43 H 2.135387 7.906621 3.970823 6.557120 4.570428 44 H 2.817160 5.159662 2.705674 3.630513 2.567505 45 H 4.112121 4.598769 3.800788 2.535818 3.068467 46 H 4.260256 7.381408 6.168665 2.655956 3.061226 47 H 4.435382 8.581593 6.759698 3.899519 2.514261 48 H 3.079908 7.835971 5.637717 3.749934 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336727 0.000000 38 H 4.727139 2.458312 0.000000 39 H 6.290715 4.956592 4.301985 0.000000 40 H 4.746254 4.297257 4.956166 2.472960 0.000000 41 H 8.222489 8.794575 10.072347 7.344519 5.464487 42 H 11.094236 12.212356 13.882466 11.581768 9.514915 43 H 9.715174 11.120585 13.085356 11.535281 9.242376 44 H 5.988248 7.000908 8.947558 8.244610 6.076777 45 H 4.832422 5.443980 7.240885 6.600430 4.560079 46 H 5.819317 6.901125 8.477544 6.381329 4.040902 47 H 5.394054 7.007704 8.907850 7.553388 5.155189 48 H 6.714874 8.126432 9.937832 8.087011 5.700760 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469888 5.977607 4.533256 0.000000 45 H 4.538867 7.175540 6.084903 1.772508 0.000000 46 H 3.518085 6.438925 6.085544 4.762006 4.407703 47 H 4.912428 6.912923 6.010011 4.911743 4.850896 48 H 3.563384 5.175703 4.578539 4.426066 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321904 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410639251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986103554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000007 -0.000017 0.000020 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1364 256. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000082 0.000001461 0.000000919 2 9 0.000000617 0.000001651 0.000001068 3 9 -0.000000815 0.000000042 -0.000000566 4 8 -0.000000209 -0.000000413 -0.000000078 5 7 0.000000343 0.000000395 0.000000443 6 7 0.000001400 -0.000000539 -0.000000246 7 7 0.000002035 -0.000000550 0.000000386 8 7 -0.000000838 0.000000494 -0.000000191 9 7 0.000000099 -0.000003064 -0.000001521 10 6 0.000001745 -0.000001812 -0.000000135 11 6 0.000001259 -0.000001227 0.000000413 12 6 0.000001248 -0.000000608 0.000000314 13 6 -0.000000276 0.000000959 -0.000000082 14 6 -0.000000573 0.000000973 0.000000665 15 6 -0.000001003 0.000001203 0.000000346 16 6 0.000000330 0.000000109 0.000000295 17 6 -0.000000081 0.000000768 0.000000273 18 6 0.000000037 0.000000040 0.000000117 19 6 -0.000000380 -0.000002226 -0.000001559 20 6 -0.000000005 -0.000000512 -0.000000300 21 6 0.000000313 -0.000000806 -0.000000399 22 6 0.000000441 -0.000001315 -0.000000779 23 6 -0.000000327 -0.000001697 -0.000001097 24 6 -0.000000614 -0.000001554 -0.000001064 25 6 -0.000000447 -0.000000839 -0.000000678 26 6 -0.000000462 0.000000581 0.000000346 27 6 -0.000000281 0.000000371 -0.000000344 28 6 -0.000001133 0.000000449 0.000000435 29 6 -0.000000396 0.000001047 0.000000307 30 6 0.000000025 0.000001430 0.000000494 31 6 -0.000000281 0.000001232 0.000001164 32 1 0.000001720 -0.000001765 -0.000000404 33 1 0.000001140 0.000000340 0.000000588 34 1 -0.000000193 -0.000000031 -0.000000290 35 1 -0.000000088 0.000001496 0.000000820 36 1 0.000000233 0.000000820 0.000000590 37 1 0.000000542 -0.000000388 0.000000093 38 1 0.000000523 -0.000001433 -0.000000655 39 1 -0.000000871 -0.000001918 -0.000001430 40 1 -0.000000816 -0.000000875 -0.000000769 41 1 -0.000000777 -0.000000156 -0.000000440 42 1 -0.000000619 0.000001162 0.000000459 43 1 0.000000034 0.000001865 0.000001099 44 1 0.000000899 0.000000933 0.000000697 45 1 0.000000950 0.000000215 0.000000357 46 1 -0.000001596 0.000000775 -0.000000215 47 1 -0.000001563 0.000001517 0.000000311 48 1 -0.000001371 0.000001404 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000000924 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 0.000000612 RMS 0.000000131 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -2.16D-09 DEPred=-2.27D-09 R= 9.50D-01 Trust test= 9.50D-01 RLast= 4.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00181 0.00257 0.00374 0.00644 Eigenvalues --- 0.00732 0.00858 0.01075 0.01291 0.01397 Eigenvalues --- 0.01614 0.01778 0.01919 0.02026 0.02047 Eigenvalues --- 0.02077 0.02117 0.02150 0.02162 0.02189 Eigenvalues --- 0.02197 0.02211 0.02224 0.02228 0.02242 Eigenvalues --- 0.02253 0.02269 0.02290 0.02414 0.02420 Eigenvalues --- 0.02554 0.02958 0.03239 0.03823 0.04063 Eigenvalues --- 0.04715 0.04948 0.05220 0.05222 0.05463 Eigenvalues --- 0.05599 0.05823 0.06385 0.06832 0.07409 Eigenvalues --- 0.07595 0.08265 0.08564 0.09202 0.12136 Eigenvalues --- 0.13428 0.13891 0.14591 0.14723 0.15211 Eigenvalues --- 0.15365 0.15674 0.15799 0.15927 0.15972 Eigenvalues --- 0.16011 0.16039 0.16074 0.16156 0.17002 Eigenvalues --- 0.17976 0.19165 0.19488 0.20606 0.21573 Eigenvalues --- 0.21686 0.22051 0.22213 0.22622 0.22990 Eigenvalues --- 0.23081 0.23321 0.23963 0.24603 0.24759 Eigenvalues --- 0.24991 0.25319 0.25528 0.26433 0.27537 Eigenvalues --- 0.27985 0.29307 0.29731 0.30618 0.30744 Eigenvalues --- 0.31758 0.32956 0.33353 0.34264 0.34446 Eigenvalues --- 0.34592 0.34601 0.34713 0.35235 0.35393 Eigenvalues --- 0.35503 0.35541 0.35568 0.35592 0.35641 Eigenvalues --- 0.35760 0.35979 0.36208 0.36337 0.36903 Eigenvalues --- 0.37477 0.38574 0.39194 0.41449 0.42058 Eigenvalues --- 0.43043 0.43355 0.44408 0.45253 0.45514 Eigenvalues --- 0.46123 0.46715 0.47311 0.47664 0.47815 Eigenvalues --- 0.48089 0.48889 0.49315 0.49752 0.50864 Eigenvalues --- 0.52153 0.53304 0.53862 0.54734 0.59432 Eigenvalues --- 0.59696 0.66341 1.25340 Eigenvalue 1 is 3.34D-06 Eigenvector: D35 D34 D33 D38 D37 1 -0.29227 -0.29078 -0.28904 -0.27329 -0.27180 D36 D32 D31 D30 D6 1 -0.27005 -0.23526 -0.23376 -0.23202 -0.16830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-9.29535980D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.04554 0.00887 0.01792 0.98830 0.03046 Iteration 1 RMS(Cart)= 0.00021073 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 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65228 0.00000 0.00000 0.00001 0.00001 2.65230 R6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55525 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73406 0.00000 0.00000 0.00001 0.00001 2.73408 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00001 0.00000 2.46150 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 -0.00001 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00001 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78687 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00001 0.00001 1.56299 A2 1.86268 0.00000 0.00000 -0.00005 -0.00005 1.86263 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 -0.00001 -0.00001 2.25740 A6 1.78776 0.00000 0.00000 -0.00001 -0.00001 1.78775 A7 1.78552 0.00000 0.00000 -0.00002 -0.00002 1.78551 A8 1.95816 0.00000 0.00000 0.00001 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00001 0.00001 2.00965 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12253 A11 2.15100 0.00000 0.00000 -0.00001 -0.00001 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00001 0.00001 2.14429 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95462 0.00000 0.00000 0.00001 0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85872 A18 1.93050 0.00000 0.00000 0.00002 0.00002 1.93052 A19 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91783 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91445 0.00000 0.00000 -0.00003 -0.00003 1.91443 A22 1.92937 0.00000 0.00000 0.00002 0.00002 1.92939 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 -0.00001 -0.00001 1.91552 A25 1.90776 0.00000 0.00000 0.00001 0.00001 1.90777 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00003 0.00003 1.94352 A28 1.92679 0.00000 0.00000 0.00003 0.00003 1.92682 A29 1.88490 0.00000 0.00000 -0.00003 -0.00003 1.88487 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 -0.00002 -0.00002 1.88971 A33 1.92199 0.00000 0.00000 0.00000 0.00001 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A40 2.14496 0.00000 0.00000 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0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08857 A61 2.09481 0.00000 0.00000 0.00001 0.00001 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00001 0.00001 2.08482 A65 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 A66 2.09877 0.00000 0.00000 -0.00001 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00001 0.00000 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08840 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 -0.00001 -0.00001 2.06963 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00001 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00002 0.00001 3.14094 A85 3.14258 0.00000 0.00000 -0.00001 -0.00001 3.14257 D1 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D2 3.12810 0.00000 0.00001 -0.00002 -0.00001 3.12809 D3 0.00819 0.00000 0.00000 0.00003 0.00003 0.00821 D4 -3.11231 0.00000 0.00000 0.00001 0.00001 -3.11230 D5 1.24832 0.00000 0.00000 0.00007 0.00007 1.24839 D6 -0.86632 0.00000 0.00000 0.00009 0.00009 -0.86623 D7 -2.96652 0.00000 0.00000 0.00008 0.00007 -2.96645 D8 0.00555 0.00000 0.00000 -0.00001 -0.00001 0.00554 D9 3.08554 0.00000 -0.00001 -0.00001 -0.00003 3.08551 D10 -0.00683 0.00000 -0.00001 0.00001 0.00000 -0.00683 D11 3.14110 0.00000 0.00000 0.00001 0.00002 3.14112 D12 -3.08010 0.00000 0.00001 0.00001 0.00002 -3.08007 D13 0.06783 0.00000 0.00003 0.00001 0.00004 0.06787 D14 -1.59135 0.00000 0.00001 0.00005 0.00006 -1.59129 D15 2.54999 0.00000 0.00001 0.00001 0.00002 2.55000 D16 0.50557 0.00000 0.00001 0.00002 0.00003 0.50560 D17 1.47518 0.00000 -0.00001 0.00005 0.00004 1.47522 D18 -0.66667 0.00000 -0.00001 0.00001 0.00000 -0.66668 D19 -2.71109 0.00000 -0.00001 0.00002 0.00001 -2.71108 D20 -0.00269 0.00000 0.00000 0.00001 0.00001 -0.00268 D21 3.13202 0.00000 -0.00001 0.00001 0.00001 3.13203 D22 -0.00121 0.00000 0.00000 0.00000 -0.00001 -0.00122 D23 -3.13579 0.00000 0.00000 -0.00001 -0.00001 -3.13580 D24 0.00476 0.00000 0.00001 0.00000 0.00000 0.00476 D25 3.13972 0.00000 -0.00001 -0.00001 -0.00001 3.13971 D26 -0.00819 0.00000 0.00000 0.00004 0.00004 -0.00816 D27 -3.13623 0.00000 -0.00001 0.00002 0.00001 -3.13622 D28 0.01491 0.00000 0.00000 -0.00001 -0.00001 0.01490 D29 -3.13695 0.00000 0.00000 -0.00001 -0.00001 -3.13697 D30 0.94368 0.00000 0.00001 0.00013 0.00013 0.94381 D31 3.06663 0.00000 0.00000 0.00013 0.00013 3.06677 D32 -1.10041 0.00000 0.00000 0.00013 0.00014 -1.10027 D33 3.06948 0.00000 0.00001 0.00016 0.00017 3.06964 D34 -1.09075 0.00000 0.00000 0.00016 0.00017 -1.09058 D35 1.02539 0.00000 0.00000 0.00016 0.00017 1.02556 D36 -1.11840 0.00000 0.00000 0.00015 0.00016 -1.11824 D37 1.00456 0.00000 0.00000 0.00015 0.00016 1.00472 D38 3.12071 0.00000 0.00000 0.00015 0.00016 3.12086 D39 -1.03819 0.00000 0.00001 -0.00008 -0.00008 -1.03826 D40 1.09354 0.00000 0.00001 -0.00004 -0.00004 1.09351 D41 -3.12669 0.00000 0.00001 -0.00007 -0.00006 -3.12675 D42 3.13100 0.00000 0.00001 -0.00005 -0.00005 3.13095 D43 -1.02046 0.00000 0.00001 -0.00002 -0.00001 -1.02047 D44 1.04250 0.00000 0.00001 -0.00004 -0.00003 1.04246 D45 1.02666 0.00000 0.00001 -0.00006 -0.00006 1.02660 D46 -3.12480 0.00000 0.00001 -0.00002 -0.00002 -3.12482 D47 -1.06184 0.00000 0.00001 -0.00005 -0.00004 -1.06189 D48 -0.03073 0.00000 0.00000 -0.00002 -0.00002 -0.03075 D49 -3.13925 0.00000 0.00001 0.00001 0.00002 -3.13923 D50 2.04195 0.00000 0.00000 -0.00005 -0.00004 2.04191 D51 -1.06656 0.00000 0.00001 -0.00001 0.00000 -1.06657 D52 -2.13225 0.00000 0.00000 -0.00005 -0.00005 -2.13230 D53 1.04242 0.00000 0.00001 -0.00002 -0.00001 1.04241 D54 1.00525 0.00000 0.00001 0.00001 0.00002 1.00527 D55 3.10225 0.00000 0.00001 0.00001 0.00002 3.10226 D56 -1.08953 0.00000 0.00001 0.00000 0.00001 -1.08952 D57 -1.13326 0.00000 0.00001 -0.00004 -0.00004 -1.13329 D58 0.96374 0.00000 0.00001 -0.00005 -0.00004 0.96370 D59 3.05515 0.00000 0.00001 -0.00005 -0.00004 3.05511 D60 3.08315 0.00000 0.00000 -0.00002 -0.00001 3.08314 D61 -1.10304 0.00000 0.00000 -0.00002 -0.00001 -1.10305 D62 0.98837 0.00000 0.00000 -0.00002 -0.00002 0.98835 D63 2.36831 0.00000 -0.00005 -0.00007 -0.00012 2.36819 D64 -0.78807 0.00000 -0.00003 -0.00005 -0.00008 -0.78815 D65 -1.76648 0.00000 -0.00005 -0.00002 -0.00007 -1.76655 D66 1.36032 0.00000 -0.00003 0.00000 -0.00003 1.36029 D67 0.30831 0.00000 -0.00004 -0.00004 -0.00009 0.30823 D68 -2.84806 0.00000 -0.00003 -0.00002 -0.00005 -2.84811 D69 -0.01462 0.00000 0.00000 -0.00002 -0.00002 -0.01463 D70 3.13813 0.00000 0.00000 -0.00002 -0.00002 3.13811 D71 3.10378 0.00000 0.00000 0.00001 0.00001 3.10379 D72 -0.02666 0.00000 0.00000 0.00001 0.00001 -0.02665 D73 2.83216 0.00000 0.00003 0.00002 0.00005 2.83221 D74 -0.30764 0.00000 0.00003 0.00001 0.00004 -0.30760 D75 -0.32110 0.00000 0.00003 0.00002 0.00005 -0.32105 D76 2.82228 0.00000 0.00003 0.00002 0.00004 2.82233 D77 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02915 0.00000 0.00000 0.00001 0.00001 -0.02913 D79 -0.01177 0.00000 0.00000 0.00001 0.00001 -0.01176 D80 3.11067 0.00000 0.00000 0.00002 0.00002 3.11069 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D83 0.00812 0.00000 0.00000 -0.00001 -0.00001 0.00811 D84 -3.13945 0.00000 0.00000 -0.00003 -0.00003 -3.13947 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 -0.00002 -0.00002 -3.11543 D88 0.01636 0.00000 0.00000 -0.00001 -0.00001 0.01635 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13872 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 -0.00001 -0.00001 0.00692 D92 -3.13084 0.00000 0.00000 -0.00001 -0.00001 -3.13085 D93 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D94 0.00208 0.00000 0.00000 0.00002 0.00002 0.00210 D95 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00455 D96 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00002 0.00002 -3.13562 D99 3.13872 0.00000 0.00000 -0.00001 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D101 -3.10887 0.00000 0.00000 0.00004 0.00004 -3.10883 D102 0.02626 0.00000 0.00000 0.00003 0.00003 0.02629 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00143 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D105 -0.02329 0.00000 0.00000 0.00001 0.00001 -0.02328 D106 3.10759 0.00000 0.00000 -0.00004 -0.00004 3.10755 D107 -3.13279 0.00000 0.00000 0.00005 0.00005 -3.13274 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 -0.00003 -0.00003 3.13966 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D111 0.00461 0.00000 0.00000 -0.00002 -0.00002 0.00459 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00003 0.00003 -3.14068 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 -0.00001 -0.00001 3.13969 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 -0.00003 -0.00003 3.14118 D119 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14013 D120 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D121 3.13199 0.00000 0.00000 -0.00005 -0.00005 3.13194 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 -0.00002 -0.00002 -0.00870 D124 -3.13975 0.00000 0.00000 0.00003 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001114 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-7.785386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991981 7.926412 6.673806 2 9 0 -2.014805 10.809291 2.836302 3 9 0 2.403711 9.481276 -0.007229 4 8 0 1.073430 8.394840 4.462126 5 7 0 1.118678 11.164038 5.087644 6 7 0 2.143311 10.900995 5.929862 7 7 0 2.713618 12.533598 4.472261 8 7 0 -0.509787 7.358245 6.485162 9 7 0 3.787241 4.284222 11.983416 10 6 0 3.070853 11.746775 5.521744 11 6 0 1.479364 12.132537 4.227192 12 6 0 -0.105558 10.394928 5.142194 13 6 0 -0.065225 9.168685 4.189111 14 6 0 -1.364191 8.316408 4.369142 15 6 0 -1.369585 7.100469 3.431493 16 6 0 -1.497190 7.857371 5.797710 17 6 0 -2.208298 7.236717 8.038723 18 6 0 -0.889715 7.008694 7.764506 19 6 0 2.997071 4.747268 11.272031 20 6 0 0.110844 6.432031 8.681693 21 6 0 -0.107484 6.402786 10.064304 22 6 0 0.833179 5.848273 10.917263 23 6 0 2.017783 5.319711 10.391954 24 6 0 2.251748 5.351947 9.013097 25 6 0 1.301796 5.905275 8.168774 26 6 0 0.057887 9.653997 2.747349 27 6 0 1.183352 9.331025 1.991503 28 6 0 1.306238 9.807512 0.696429 29 6 0 0.343115 10.607073 0.103579 30 6 0 -0.785343 10.935713 0.846393 31 6 0 -0.906417 10.458205 2.139998 32 1 0 4.037435 11.802496 6.001916 33 1 0 0.820019 12.509157 3.458472 34 1 0 0.916373 7.957541 5.317715 35 1 0 -2.220345 8.952084 4.132572 36 1 0 -2.756562 7.023188 8.944065 37 1 0 -1.010496 6.831346 10.485033 38 1 0 0.658900 5.830997 11.986917 39 1 0 3.170917 4.943242 8.609226 40 1 0 1.477088 5.926982 7.099697 41 1 0 1.959143 8.713555 2.423713 42 1 0 0.474419 10.962603 -0.911113 43 1 0 -1.570748 11.557969 0.434397 44 1 0 -0.944976 11.045743 4.895083 45 1 0 -0.214670 10.059314 6.173900 46 1 0 -0.487679 6.482562 3.612549 47 1 0 -2.263804 6.495580 3.598550 48 1 0 -1.362016 7.422331 2.387734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898193 0.000000 3 F 8.727389 5.419647 0.000000 4 O 4.651722 4.243828 4.788019 0.000000 5 N 5.467692 3.874674 5.517311 2.839327 0.000000 6 N 5.981038 5.183478 6.110029 3.095109 1.352182 7 N 7.656815 5.292219 5.429414 4.451924 2.190484 8 N 2.553368 5.242993 7.426094 2.770159 4.369098 9 N 9.349618 12.645551 13.141503 8.990648 10.099742 10 C 7.258125 5.827040 6.012246 4.043260 2.083030 11 C 6.608353 3.986825 5.080740 3.767009 1.344790 12 C 4.095222 3.022260 5.800668 2.419268 1.446811 13 C 4.035202 2.884882 4.878793 1.403534 2.488056 14 C 2.848381 2.997893 5.891233 2.440654 3.845761 15 C 3.718460 3.811289 5.633011 2.950581 5.044490 16 C 1.733987 4.213276 7.179931 2.946310 4.275629 17 C 1.718382 6.313946 9.541804 4.990294 5.933085 18 C 2.539952 6.324362 8.795464 4.084244 5.335365 19 C 8.192642 11.533800 12.246821 7.961155 9.107687 20 C 3.986515 7.605746 9.489599 4.752255 6.027007 21 C 4.705022 8.677509 10.826771 6.061949 6.995723 22 C 6.079263 9.900739 11.619372 6.943451 7.894513 23 C 6.761453 10.172764 11.207612 6.746190 7.943567 24 C 6.292603 9.281103 9.921730 5.599907 7.104466 25 C 4.975585 7.967714 8.991608 4.470942 6.097663 26 C 5.263393 2.374588 3.622212 2.357386 2.980349 27 C 6.428865 3.623143 2.346653 2.644335 3.598640 28 C 7.598832 4.075775 1.343879 4.028687 4.599794 29 C 7.840708 3.615032 2.350692 4.942092 5.074703 30 C 6.919818 2.342498 3.607509 4.794225 4.654635 31 C 5.595979 1.355222 4.064716 3.683688 3.645247 32 H 8.055318 6.901969 6.645821 4.771624 3.124527 33 H 6.772834 3.363461 4.866952 4.242540 2.133716 34 H 4.137051 4.783481 5.734890 0.973616 3.221100 35 H 2.846980 2.274155 6.228956 3.356796 4.117520 36 H 2.454651 7.224233 10.620559 6.052937 6.858288 37 H 4.432934 8.679618 11.347532 6.562215 7.241368 38 H 6.778557 10.754806 12.658137 7.960376 8.732279 39 H 7.115227 9.727739 9.768606 5.788905 7.437173 40 H 4.914436 7.362526 8.000002 3.634562 5.621706 41 H 6.572405 4.511607 2.587763 2.245261 3.715882 42 H 8.874987 4.501430 2.594899 5.985309 6.036616 43 H 7.357875 2.554771 4.505997 5.763650 5.388960 44 H 4.133317 2.332171 6.139538 3.359866 2.075991 45 H 3.537320 3.865555 6.737685 2.712903 2.044061 46 H 4.210407 4.653521 5.518624 2.610680 5.164543 47 H 3.469109 4.387610 6.610728 3.935744 5.954249 48 H 4.613165 3.478339 4.914855 3.343692 5.238676 6 7 8 9 10 6 N 0.000000 7 N 2.261690 0.000000 8 N 4.460758 6.420777 0.000000 9 N 9.117550 11.208136 7.625278 0.000000 10 C 1.319939 1.359456 5.745290 9.897279 0.000000 11 C 2.203771 1.320716 5.643493 11.273037 2.087466 12 C 2.435967 3.601454 3.344908 9.964785 3.472915 13 C 3.302838 4.373189 2.957563 9.972496 4.272873 14 C 4.628013 5.867183 2.475000 10.038573 5.724117 15 C 5.746850 6.875655 3.182860 10.375910 6.758313 16 C 4.747036 6.430771 1.302567 8.885695 6.005883 17 C 6.067185 8.062373 2.305051 7.760433 7.385475 18 C 5.264520 7.372072 1.379584 6.862643 6.570045 19 C 8.193658 10.341381 6.483006 1.159676 9.058938 20 C 5.628066 7.856390 2.463291 5.387983 6.855176 21 C 6.511034 8.764497 3.726259 4.831169 7.700318 22 C 7.219461 9.474580 4.871046 3.508479 8.301273 23 C 7.146800 9.357730 5.080084 2.595375 8.132346 24 C 6.349018 8.509325 4.247560 3.510067 7.331733 25 C 5.538781 7.719593 2.868363 4.832882 6.652778 26 C 4.004046 4.280225 4.423119 11.315808 4.599451 27 C 4.347068 4.330398 5.191489 11.492989 4.675587 28 C 5.411581 4.865097 6.542651 12.808520 5.491655 29 C 6.105134 5.330681 7.211583 13.891400 6.172194 30 C 5.866845 5.286102 6.683556 13.754422 6.114488 31 C 4.884667 4.780309 5.352338 12.531616 5.377294 32 H 2.098953 2.151011 6.376686 9.610691 1.080718 33 H 3.231881 2.148042 6.120550 12.211824 3.147153 34 H 3.247155 4.988504 1.938046 8.134294 4.363680 35 H 5.105878 6.106277 3.316777 10.932327 6.143034 36 H 6.937692 8.960163 3.347606 7.717575 8.245200 37 H 6.874454 9.085049 4.065378 5.634827 8.090308 38 H 8.037180 10.277002 5.828175 3.489849 9.089137 39 H 6.612850 8.656622 4.887890 3.492753 7.471990 40 H 5.152977 7.216634 2.524646 5.646785 6.236988 41 H 4.136652 4.399831 4.942453 10.693403 4.475949 42 H 7.041870 6.038440 8.286431 14.894444 6.981264 43 H 6.665281 5.967578 7.441443 14.662717 6.889209 44 H 3.260251 3.972128 4.039230 10.879178 4.124443 45 H 2.515562 4.194344 2.734913 9.116877 3.750666 46 H 5.640443 6.899452 3.003201 9.652930 6.634765 47 H 6.653221 7.873738 3.486157 10.574083 7.728666 48 H 6.077424 6.861566 4.185608 11.333124 6.940689 11 12 13 14 15 11 C 0.000000 12 C 2.523587 0.000000 13 C 3.342398 1.553598 0.000000 14 C 4.761175 2.549904 1.564001 0.000000 15 C 5.837068 3.921444 2.559855 1.535488 0.000000 16 C 5.440905 2.967412 2.521440 1.506390 2.487603 17 C 7.217734 4.773436 4.810902 3.917152 4.684931 18 C 6.661748 4.354079 4.257793 3.669297 4.360471 19 C 10.318691 8.893665 8.893500 8.911187 9.277892 20 C 7.362825 5.317841 5.263418 4.932007 5.495733 21 C 8.331867 6.337536 6.493834 6.138088 6.787772 22 C 9.201444 7.409772 7.556474 7.334713 7.902969 23 C 9.203737 7.604366 7.591362 7.529423 7.943134 24 C 8.335338 6.780298 6.573180 6.590096 6.879367 25 C 7.372001 5.594445 5.325064 5.230512 5.568357 26 C 3.217716 2.512166 1.526225 2.538043 3.004369 27 C 3.596443 3.566516 2.532741 3.629406 3.683265 28 C 4.231076 4.701388 3.806289 4.779477 4.687076 29 C 4.541177 5.062999 4.350549 5.133914 5.128804 30 C 4.241590 4.382746 3.848989 4.427819 4.661885 31 C 3.584930 3.107823 2.563071 3.125050 3.627241 32 H 3.130863 4.459234 5.201446 6.632972 7.612621 33 H 1.080514 2.856848 3.532173 4.814482 5.835152 34 H 4.351642 2.648774 1.924617 2.495906 3.085128 35 H 4.879762 2.751991 2.166715 1.092267 2.154943 36 H 8.142322 5.731551 5.869927 4.953891 5.684904 37 H 8.571032 6.485673 6.781985 6.303541 7.067800 38 H 10.029750 8.262208 8.512948 8.264421 8.883782 39 H 8.587755 7.244065 6.918410 7.065675 7.216558 40 H 6.838144 5.128268 4.621567 4.608487 4.789190 41 H 3.895146 3.805279 2.724305 3.871300 3.833809 42 H 5.364778 6.107468 5.433382 6.185784 6.097102 43 H 4.900878 5.065846 4.698207 5.102215 5.375160 44 H 2.739457 1.090525 2.189910 2.810982 4.229370 45 H 3.310238 1.090394 2.180583 2.759759 4.196355 46 H 6.014089 4.218109 2.779595 2.168802 1.091948 47 H 6.795718 4.716543 3.511125 2.172218 1.092440 48 H 5.800266 4.242884 2.824248 2.173788 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431672 0.000000 18 C 2.226559 1.365961 0.000000 19 C 7.735588 6.614189 5.702972 0.000000 20 C 3.596488 2.537587 1.474750 4.228308 0.000000 21 C 4.717088 3.035100 2.503613 3.719894 1.400048 22 C 5.973016 4.411841 3.775555 2.453671 2.420809 23 C 6.316790 5.203111 4.267281 1.435699 2.792609 24 C 5.538086 4.939005 3.764649 2.454369 2.420720 25 C 4.155352 3.756383 2.486702 3.720906 1.399617 26 C 3.866631 6.243195 5.750430 10.265720 6.752800 27 C 4.883050 7.242810 6.558841 10.508502 7.369741 28 C 6.138837 8.536406 7.912857 11.845182 8.751415 29 C 6.585645 8.990858 8.553246 12.888566 9.543006 30 C 5.873538 8.212002 7.955668 12.700292 9.081752 31 C 4.526832 6.846010 6.598068 11.456268 7.748463 32 H 6.799837 8.000256 7.096764 8.867509 7.172253 33 H 5.699176 7.612361 7.191677 11.226673 8.044652 34 H 2.462868 4.205597 3.185758 7.077361 3.780530 35 H 2.119913 4.266222 4.328774 9.791516 5.699088 36 H 3.490191 1.079737 2.208322 6.610865 2.939442 37 H 4.822924 2.753813 2.728975 4.585121 2.160761 38 H 6.860116 5.077903 4.649078 2.674430 3.403838 39 H 6.179643 5.875496 4.633398 2.675660 3.403791 40 H 3.777287 4.022343 2.685857 4.594611 2.150444 41 H 4.905420 7.146814 6.288610 9.751998 6.912588 42 H 7.651014 10.058766 9.631232 13.907666 10.615093 43 H 6.516514 8.769576 8.653912 13.590619 9.854992 44 H 3.359373 5.097758 4.953221 9.791628 6.061312 45 H 2.575836 3.926725 3.505994 8.032686 4.421782 46 H 2.772029 4.808357 4.204426 8.591996 5.104606 47 H 2.697865 4.501944 4.416627 9.466558 5.610822 48 H 3.440271 5.717021 5.413303 10.251261 6.539413 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407731 1.399506 0.000000 24 C 2.788418 2.425805 1.398937 0.000000 25 C 2.413840 2.788735 2.407914 1.386168 0.000000 26 C 8.008467 9.046110 9.003733 7.910769 6.707613 27 C 8.683948 9.587564 9.346363 8.141088 7.064593 28 C 10.067166 10.971089 10.707467 9.482247 8.429911 29 C 10.821050 11.824640 11.688087 10.518495 9.384740 30 C 10.294503 11.398424 11.424304 10.348788 9.125717 31 C 8.937525 10.065687 10.151347 9.126192 7.870929 32 H 7.927182 8.359465 8.085661 7.339309 6.852460 33 H 9.043508 10.000056 10.059620 9.172206 8.125904 34 H 5.098593 5.984219 5.824015 4.714679 3.533962 35 H 6.793271 8.061617 8.386639 7.535258 6.162747 36 H 2.942354 4.261476 5.271868 5.280245 4.280313 37 H 1.084484 2.133633 3.385879 3.872654 3.401376 38 H 2.147260 1.083896 2.156823 3.407383 3.872602 39 H 3.872394 3.407511 2.156284 1.083984 2.147817 40 H 3.395019 3.872289 3.391177 2.142863 1.083570 41 H 8.245558 9.034269 8.661090 7.403108 6.428395 42 H 11.899173 12.891686 12.727275 11.538124 10.426192 43 H 11.020533 12.176615 12.286022 11.257010 10.001252 44 H 6.998520 8.151207 8.472365 7.719870 6.495340 45 H 5.340124 6.428868 6.726043 6.025243 4.851312 46 H 6.463440 7.450224 7.320512 6.160249 4.928962 47 H 6.816472 7.973322 8.115725 7.142508 5.826569 48 H 7.844938 8.947033 8.939328 7.825677 6.543530 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824753 2.428694 1.385054 0.000000 30 C 2.442839 2.786047 2.381184 1.390394 0.000000 31 C 1.394815 2.379017 2.720870 2.393845 1.384227 32 H 5.571809 5.507938 6.291868 7.061687 7.112659 33 H 3.039487 3.519167 3.894121 3.885958 3.446138 34 H 3.197146 3.608521 4.993062 5.876722 5.635429 35 H 2.757148 4.038926 4.997561 5.054019 4.097925 36 H 7.296682 8.317882 9.606368 10.030276 9.206837 37 H 8.305453 9.121481 10.490070 11.129374 10.478544 38 H 10.017293 10.603468 11.987778 12.811102 12.339174 39 H 8.139028 8.185189 9.473674 10.602900 10.574652 40 H 5.903195 6.145522 7.489295 8.493222 8.325250 41 H 2.145681 1.081631 2.146284 3.402937 3.867573 42 H 3.907722 3.404381 2.147173 1.083163 2.162534 43 H 3.409883 3.868969 3.377840 2.162525 1.083422 44 H 2.748718 3.987583 4.922385 4.980976 4.053329 45 H 3.461188 4.469600 5.690277 6.120455 5.429187 46 H 3.332299 3.678842 4.772545 5.478566 5.250788 47 H 4.011283 4.743968 5.668897 5.992932 5.429088 48 H 2.669416 3.206089 3.958431 4.274040 3.879708 31 32 33 34 35 31 C 0.000000 32 H 6.415856 0.000000 33 H 2.987534 4.161760 0.000000 34 H 4.435513 4.999283 4.917649 0.000000 35 H 2.822262 7.125946 4.727684 3.497525 0.000000 36 H 7.843323 8.812288 8.542806 5.245368 5.211394 37 H 9.099701 8.384048 9.217423 5.628705 6.805514 38 H 10.991956 9.104588 10.833197 7.004765 8.928715 39 H 9.428170 7.389065 9.449872 5.000302 8.073224 40 H 7.128233 6.502474 7.550847 2.759173 5.623707 41 H 3.366858 5.163758 4.095720 3.167676 4.521638 42 H 3.386799 7.822435 4.648069 6.929936 6.061576 43 H 2.135389 7.906249 3.970586 6.557106 4.570460 44 H 2.817301 5.159668 2.705669 3.630458 2.567371 45 H 4.112177 4.598767 3.800772 2.535697 3.068503 46 H 4.260222 7.381560 6.168765 2.656034 3.061224 47 H 4.435344 8.581674 6.759637 3.899537 2.514255 48 H 3.079850 7.835957 5.637690 3.749973 2.474132 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727118 2.458299 0.000000 39 H 6.290731 4.956591 4.301991 0.000000 40 H 4.746278 4.297260 4.956164 2.472950 0.000000 41 H 8.222542 8.794677 10.072469 7.344674 5.464631 42 H 11.094268 12.212469 13.882600 11.581911 9.515036 43 H 9.715186 11.120707 13.085497 11.535416 9.242485 44 H 5.988075 7.000926 8.947630 8.244753 6.076877 45 H 4.832504 5.444169 7.241060 6.600546 4.560188 46 H 5.819379 6.901161 8.477571 6.381349 4.040937 47 H 5.394044 7.007650 8.907781 7.553331 5.155153 48 H 6.714875 8.126443 9.937844 8.087047 5.700805 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950575 2.519438 0.000000 44 H 4.469975 5.977752 4.533396 0.000000 45 H 4.538770 7.175528 6.084966 1.772502 0.000000 46 H 3.518181 6.438938 6.085511 4.761999 4.407744 47 H 4.912528 6.912975 6.009989 4.911648 4.850936 48 H 3.563516 5.175752 4.578492 4.426040 4.754486 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774206 1.771487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321944 0.0729764 0.0655209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5261345467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4836810520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000079 0.000030 -0.000017 Rot= 1.000000 0.000000 0.000000 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 6.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3655 3478. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3655 3478. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000004555 -0.000000474 -0.000000893 2 9 -0.000002856 0.000001048 0.000002086 3 9 -0.000006210 0.000000728 0.000001770 4 8 -0.000010578 -0.000004655 0.000005443 5 7 -0.000010705 -0.000004887 -0.000001245 6 7 0.000005971 0.000001570 -0.000001973 7 7 -0.000005075 -0.000006382 0.000002032 8 7 0.000001617 0.000000415 -0.000005671 9 7 -0.000003870 -0.000000960 -0.000004251 10 6 0.000008066 -0.000000657 0.000003705 11 6 0.000006515 0.000005765 -0.000003168 12 6 0.000002572 0.000000875 0.000000802 13 6 0.000000605 0.000001786 -0.000000502 14 6 -0.000000879 0.000001249 0.000002302 15 6 0.000001198 0.000002094 0.000001539 16 6 0.000004838 0.000004075 0.000002549 17 6 -0.000001202 0.000003189 0.000000934 18 6 0.000000592 0.000000971 -0.000002581 19 6 0.000004444 -0.000005012 0.000000836 20 6 -0.000001034 -0.000000805 0.000000095 21 6 0.000000882 -0.000001268 0.000000269 22 6 0.000002055 -0.000002180 -0.000003118 23 6 -0.000000648 -0.000000947 0.000001093 24 6 -0.000002958 -0.000000536 0.000000188 25 6 0.000001528 -0.000003207 -0.000001374 26 6 -0.000000337 0.000001728 0.000001369 27 6 -0.000001536 -0.000000472 0.000000517 28 6 0.000005545 -0.000000407 -0.000002973 29 6 -0.000001768 0.000001292 0.000001146 30 6 0.000000325 0.000001297 0.000001055 31 6 0.000004269 0.000002283 0.000000980 32 1 0.000002130 -0.000001549 0.000000099 33 1 0.000000671 -0.000000597 0.000000249 34 1 0.000006160 -0.000001804 -0.000003327 35 1 -0.000001932 0.000001350 -0.000000241 36 1 0.000000743 0.000000457 0.000001055 37 1 -0.000000478 0.000000977 -0.000000220 38 1 0.000000964 -0.000001632 -0.000000094 39 1 -0.000000236 -0.000002022 -0.000001327 40 1 -0.000001343 0.000000695 -0.000001798 41 1 -0.000000762 -0.000000034 -0.000000323 42 1 -0.000000269 0.000000757 0.000000308 43 1 -0.000000614 0.000001575 0.000001103 44 1 0.000002407 0.000001165 -0.000001490 45 1 -0.000000378 -0.000000668 0.000002784 46 1 -0.000001542 0.000001014 -0.000000102 47 1 -0.000001463 0.000001221 0.000000578 48 1 -0.000000869 0.000001578 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010705 RMS 0.000002783 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 0.000012259 RMS 0.000001955 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 2.71D-09 DEPred=-7.79D-11 R=-3.49D+01 Trust test=-3.49D+01 RLast= 5.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00255 0.00342 0.00400 0.00604 Eigenvalues --- 0.00685 0.00794 0.00899 0.01301 0.01469 Eigenvalues --- 0.01620 0.01812 0.01920 0.01976 0.02029 Eigenvalues --- 0.02104 0.02148 0.02154 0.02165 0.02186 Eigenvalues --- 0.02201 0.02211 0.02221 0.02226 0.02244 Eigenvalues --- 0.02252 0.02261 0.02312 0.02363 0.02440 Eigenvalues --- 0.02559 0.02808 0.03277 0.04116 0.04515 Eigenvalues --- 0.04731 0.04919 0.05202 0.05356 0.05437 Eigenvalues --- 0.05593 0.05758 0.06426 0.06575 0.07239 Eigenvalues --- 0.07484 0.08222 0.08510 0.09085 0.12167 Eigenvalues --- 0.13784 0.14504 0.14562 0.14874 0.15269 Eigenvalues --- 0.15402 0.15691 0.15859 0.15944 0.16001 Eigenvalues --- 0.16020 0.16038 0.16076 0.16833 0.17437 Eigenvalues --- 0.18398 0.19400 0.19882 0.20217 0.21171 Eigenvalues --- 0.21751 0.22118 0.22265 0.22639 0.22776 Eigenvalues --- 0.23040 0.23195 0.24163 0.24631 0.24719 Eigenvalues --- 0.24998 0.25416 0.25446 0.26451 0.27377 Eigenvalues --- 0.28502 0.28949 0.30116 0.30281 0.31406 Eigenvalues --- 0.32278 0.33098 0.33953 0.34344 0.34535 Eigenvalues --- 0.34623 0.34672 0.34908 0.35349 0.35442 Eigenvalues --- 0.35502 0.35532 0.35572 0.35607 0.35644 Eigenvalues --- 0.35748 0.35934 0.36238 0.36467 0.37190 Eigenvalues --- 0.37842 0.38308 0.39236 0.40951 0.42065 Eigenvalues --- 0.42562 0.43181 0.44043 0.45195 0.45674 Eigenvalues --- 0.46015 0.46806 0.47245 0.47674 0.47852 Eigenvalues --- 0.48276 0.48645 0.49299 0.49835 0.50166 Eigenvalues --- 0.52368 0.53136 0.53425 0.54829 0.59406 Eigenvalues --- 0.59718 0.67209 1.25172 Eigenvalue 1 is 7.88D-06 Eigenvector: D67 D65 D68 D63 D66 1 -0.29897 -0.29513 -0.28373 -0.28266 -0.27990 D64 D76 D75 D74 D73 1 -0.26742 0.26018 0.24528 0.24239 0.22749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.78476565D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00821 0.18483 0.01512 0.00852 0.78333 Iteration 1 RMS(Cart)= 0.00020415 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 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56100 0.00000 0.00001 0.00000 0.00001 2.56101 R4 2.53956 -0.00001 -0.00001 0.00000 -0.00001 2.53955 R5 2.65230 0.00000 -0.00001 0.00000 -0.00001 2.65229 R6 1.83987 0.00000 -0.00001 0.00000 -0.00001 1.83986 R7 2.55525 0.00001 0.00001 0.00000 0.00001 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73408 0.00000 -0.00001 0.00000 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00001 2.06055 R21 2.95553 -0.00001 -0.00001 0.00000 -0.00001 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 -0.00001 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 -0.00001 0.00000 -0.00001 1.56298 A2 1.86263 0.00001 0.00005 0.00000 0.00005 1.86268 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25740 0.00000 0.00001 0.00000 0.00001 2.25742 A6 1.78775 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78551 0.00001 0.00002 0.00000 0.00002 1.78552 A8 1.95816 0.00000 -0.00001 0.00000 -0.00001 1.95816 A9 2.00965 -0.00001 -0.00001 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00001 0.00000 0.00001 2.12253 A11 2.15099 0.00000 0.00001 0.00000 0.00001 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14429 0.00000 -0.00001 0.00000 -0.00001 2.14428 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95463 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85872 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93052 0.00000 -0.00002 0.00000 -0.00002 1.93050 A19 1.91783 0.00000 0.00002 0.00000 0.00002 1.91785 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91443 0.00000 0.00003 0.00000 0.00003 1.91445 A22 1.92939 0.00000 -0.00002 0.00000 -0.00002 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91552 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90777 0.00000 -0.00001 0.00000 -0.00001 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94352 0.00000 -0.00003 0.00000 -0.00003 1.94349 A28 1.92682 -0.00001 -0.00003 0.00000 -0.00003 1.92679 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88971 0.00000 0.00002 0.00000 0.00002 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98458 0.00001 0.00001 0.00000 0.00001 1.98459 A40 2.14495 0.00000 0.00001 0.00000 0.00001 2.14496 A41 2.15357 -0.00001 -0.00002 0.00000 -0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11041 0.00000 0.00001 0.00000 0.00001 2.11042 A44 2.24654 0.00000 -0.00001 0.00000 -0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07672 0.00000 0.00001 0.00000 0.00001 2.07672 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09192 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08857 0.00000 0.00001 0.00000 0.00001 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08482 0.00000 -0.00001 0.00000 -0.00001 2.08481 A65 2.09219 0.00000 0.00001 0.00000 0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06963 0.00000 0.00001 0.00000 0.00001 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10153 0.00000 -0.00001 0.00000 -0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14094 0.00000 -0.00001 0.00000 -0.00001 3.14093 A85 3.14257 0.00000 0.00001 0.00000 0.00001 3.14258 D1 -0.00005 0.00000 0.00004 0.00000 0.00004 -0.00001 D2 3.12809 0.00000 0.00002 0.00000 0.00002 3.12811 D3 0.00821 0.00000 -0.00003 0.00000 -0.00003 0.00819 D4 -3.11230 0.00000 -0.00001 0.00000 -0.00001 -3.11231 D5 1.24839 0.00000 -0.00007 0.00000 -0.00008 1.24832 D6 -0.86623 0.00000 -0.00009 -0.00001 -0.00010 -0.86632 D7 -2.96645 0.00000 -0.00007 -0.00001 -0.00008 -2.96653 D8 0.00554 0.00000 0.00001 0.00000 0.00001 0.00555 D9 3.08551 0.00000 0.00001 0.00000 0.00001 3.08552 D10 -0.00683 0.00000 -0.00001 0.00000 -0.00001 -0.00683 D11 3.14112 0.00000 -0.00001 0.00000 -0.00001 3.14110 D12 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3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11543 0.00000 0.00002 0.00000 0.00002 -3.11541 D88 0.01635 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13872 0.00000 0.00001 0.00000 0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13085 0.00000 0.00001 0.00000 0.00001 -3.13084 D93 3.14087 0.00000 -0.00001 0.00000 -0.00001 3.14086 D94 0.00210 0.00000 -0.00002 0.00000 -0.00002 0.00209 D95 -0.00455 0.00000 -0.00001 0.00000 -0.00001 -0.00456 D96 3.13986 0.00000 -0.00001 0.00000 -0.00001 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13562 0.00000 -0.00002 0.00000 -0.00002 -3.13564 D99 3.13872 0.00000 0.00001 0.00000 0.00001 3.13872 D100 0.00314 0.00000 -0.00001 0.00000 -0.00001 0.00313 D101 -3.10883 0.00000 -0.00004 0.00000 -0.00004 -3.10886 D102 0.02629 0.00000 -0.00003 0.00000 -0.00003 0.02627 D103 0.00143 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13654 0.00000 0.00001 0.00000 0.00001 3.13655 D105 -0.02328 0.00000 -0.00001 0.00000 -0.00001 -0.02330 D106 3.10755 0.00000 0.00004 0.00000 0.00003 3.10759 D107 -3.13274 0.00000 -0.00005 0.00000 -0.00005 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13966 0.00000 0.00003 0.00000 0.00003 3.13969 D110 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00459 0.00000 0.00002 0.00000 0.00002 0.00461 D112 -3.13509 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14068 0.00000 -0.00003 0.00000 -0.00003 -3.14070 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13969 0.00000 0.00001 0.00000 0.00001 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14118 0.00000 0.00003 0.00000 0.00003 3.14121 D119 -3.14013 0.00000 -0.00002 0.00000 -0.00002 -3.14014 D120 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D121 3.13194 0.00000 0.00005 0.00000 0.00005 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00870 0.00000 0.00002 0.00000 0.00002 -0.00868 D124 -3.13973 0.00000 -0.00003 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001054 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-2.769688D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992082 7.926255 6.673699 2 9 0 -2.014843 10.809350 2.836347 3 9 0 2.403566 9.481238 -0.007302 4 8 0 1.073327 8.394753 4.462054 5 7 0 1.118714 11.163842 5.087796 6 7 0 2.143215 10.900695 5.930152 7 7 0 2.713887 12.533223 4.472627 8 7 0 -0.509835 7.358275 6.485079 9 7 0 3.787389 4.284592 11.983369 10 6 0 3.070904 11.746374 5.522166 11 6 0 1.479629 12.132300 4.227385 12 6 0 -0.105607 10.394867 5.142198 13 6 0 -0.065296 9.168651 4.189081 14 6 0 -1.364271 8.316384 4.369068 15 6 0 -1.369598 7.100447 3.431416 16 6 0 -1.497266 7.857340 5.797627 17 6 0 -2.208347 7.236650 8.038635 18 6 0 -0.889746 7.008713 7.764424 19 6 0 2.997201 4.747585 11.271972 20 6 0 0.110852 6.432129 8.681620 21 6 0 -0.107460 6.402906 10.064234 22 6 0 0.833245 5.848466 10.917197 23 6 0 2.017875 5.319963 10.391894 24 6 0 2.251826 5.352188 9.013034 25 6 0 1.301836 5.905436 8.168703 26 6 0 0.057831 9.654020 2.747342 27 6 0 1.183267 9.331018 1.991466 28 6 0 1.306144 9.807524 0.696398 29 6 0 0.343039 10.607139 0.103589 30 6 0 -0.785389 10.935809 0.846434 31 6 0 -0.906453 10.458279 2.140030 32 1 0 4.037425 11.802001 6.002474 33 1 0 0.820429 12.508976 3.458567 34 1 0 0.916333 7.957461 5.317652 35 1 0 -2.220435 8.952041 4.132476 36 1 0 -2.756592 7.023085 8.943981 37 1 0 -1.010490 6.831437 10.484957 38 1 0 0.658979 5.831204 11.986853 39 1 0 3.171021 4.943535 8.609168 40 1 0 1.477119 5.927151 7.099624 41 1 0 1.959037 8.713501 2.423648 42 1 0 0.474332 10.962670 -0.911104 43 1 0 -1.570791 11.558086 0.434463 44 1 0 -0.944917 11.045777 4.894977 45 1 0 -0.214887 10.059257 6.173891 46 1 0 -0.487687 6.482561 3.612515 47 1 0 -2.263812 6.495538 3.598428 48 1 0 -1.361980 7.422313 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898213 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651711 4.243819 4.788019 0.000000 5 N 5.467696 3.874773 5.517429 2.839272 0.000000 6 N 5.980922 5.183572 6.110319 3.095112 1.352187 7 N 7.656824 5.292452 5.429611 4.451795 2.190482 8 N 2.553376 5.242919 7.426027 2.770075 4.368857 9 N 9.349628 12.645409 13.141396 8.990536 10.099249 10 C 7.258040 5.827218 6.012586 4.043206 2.083043 11 C 6.608439 3.987044 5.080784 3.766883 1.344796 12 C 4.095275 3.022239 5.800691 2.419285 1.446805 13 C 4.035213 2.884877 4.878793 1.403529 2.488043 14 C 2.848384 2.997892 5.891188 2.440629 3.845751 15 C 3.718441 3.811352 5.632914 2.950479 5.044449 16 C 1.733991 4.213244 7.179884 2.946272 4.275532 17 C 1.718385 6.313907 9.541751 4.990242 5.932927 18 C 2.539957 6.324288 8.795397 4.084165 5.335105 19 C 8.192654 11.533662 12.246710 7.961037 9.107201 20 C 3.986522 7.605646 9.489518 4.752156 6.026646 21 C 4.705036 8.677396 10.826690 6.061858 6.995352 22 C 6.079277 9.900611 11.619277 6.943348 7.894088 23 C 6.761465 10.172633 11.207508 6.746073 7.943102 24 C 6.292605 9.280977 9.921620 5.599775 7.103996 25 C 4.975588 7.967606 8.991508 4.470812 6.097242 26 C 5.263403 2.374592 3.622209 2.357376 2.980396 27 C 6.428856 3.623147 2.346651 2.644330 3.598704 28 C 7.598818 4.075782 1.343872 4.028684 4.599903 29 C 7.840696 3.615033 2.350686 4.942084 5.074831 30 C 6.919821 2.342499 3.607504 4.794216 4.654757 31 C 5.595994 1.355226 4.064711 3.683676 3.645332 32 H 8.055180 6.902150 6.646265 4.771594 3.124541 33 H 6.773009 3.363727 4.866803 4.242379 2.133717 34 H 4.137093 4.783507 5.734884 0.973612 3.220974 35 H 2.847014 2.274162 6.228900 3.356793 4.117599 36 H 2.454659 7.224208 10.620509 6.052885 6.858136 37 H 4.432947 8.679501 11.347454 6.562134 7.241035 38 H 6.778576 10.754674 12.658044 7.960281 8.731860 39 H 7.115230 9.727612 9.768485 5.788763 7.436682 40 H 4.914427 7.362418 7.999889 3.634402 5.621285 41 H 6.572386 4.511610 2.587768 2.245258 3.715911 42 H 8.874969 4.501433 2.594888 5.985301 6.036762 43 H 7.357875 2.554768 4.505993 5.763639 5.389098 44 H 4.133540 2.332080 6.139419 3.359860 2.075980 45 H 3.537276 3.865447 6.737770 2.713015 2.044065 46 H 4.210355 4.653573 5.518558 2.610548 5.164433 47 H 3.469095 4.387679 6.610606 3.935653 5.954223 48 H 4.613170 3.478443 4.914707 3.343573 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460421 6.420469 0.000000 9 N 9.116884 11.207299 7.625278 0.000000 10 C 1.319937 1.359456 5.744937 9.896398 0.000000 11 C 2.203772 1.320711 5.643266 11.272425 2.087475 12 C 2.435966 3.601449 3.344789 9.964562 3.472920 13 C 3.302851 4.373169 2.957478 9.972368 4.272883 14 C 4.627969 5.867182 2.474982 10.038552 5.724094 15 C 5.746774 6.875611 3.182848 10.375907 6.758249 16 C 4.746859 6.430655 1.302565 8.885691 6.005718 17 C 6.066879 8.062164 2.305054 7.760439 7.385169 18 C 5.264117 7.371723 1.379584 6.862647 6.569620 19 C 8.192991 10.340576 6.483005 1.159674 9.058077 20 C 5.627535 7.855873 2.463289 5.387986 6.854579 21 C 6.510474 8.763951 3.726257 4.831168 7.699678 22 C 7.218841 9.473925 4.871043 3.508475 8.300530 23 C 7.146148 9.356990 5.080083 2.595374 8.131536 24 C 6.348377 8.508587 4.247554 3.510072 7.330940 25 C 5.538199 7.718965 2.868359 4.832886 6.652092 26 C 4.004160 4.280310 4.423048 11.315677 4.599588 27 C 4.347255 4.330482 5.191421 11.492867 4.675785 28 C 5.411828 4.865294 6.542585 12.808398 5.491953 29 C 6.105378 5.330968 7.211513 13.891268 6.172526 30 C 5.867038 5.286392 6.683486 13.754283 6.114776 31 C 4.884796 4.780509 5.352268 12.531476 5.377491 32 H 2.098956 2.151015 6.376298 9.609634 1.080719 33 H 3.231882 2.148044 6.120383 12.211290 3.147164 34 H 3.247002 4.988273 1.938004 8.134169 4.363470 35 H 5.105911 6.106399 3.316772 10.932317 6.143111 36 H 6.937372 8.959953 3.347606 7.717571 8.244877 37 H 6.873934 9.084572 4.065371 5.634830 8.089727 38 H 8.036562 10.276346 5.828173 3.489838 9.088389 39 H 6.612206 8.655825 4.887886 3.492756 7.471160 40 H 5.152426 7.216016 2.524633 5.646797 6.236336 41 H 4.136823 4.399817 4.942386 10.693287 4.476090 42 H 7.042144 6.038775 8.286360 14.894311 6.981643 43 H 6.665478 5.967926 7.441370 14.662573 6.889522 44 H 3.260244 3.972118 4.039231 10.879046 4.124442 45 H 2.515565 4.194344 2.734800 9.116743 3.750671 46 H 5.640301 6.899303 3.003163 9.652903 6.634612 47 H 6.653137 7.873713 3.486188 10.574146 7.728600 48 H 6.077400 6.861574 4.185583 11.333092 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342376 1.553597 0.000000 14 C 4.761203 2.549913 1.563998 0.000000 15 C 5.837054 3.921435 2.559829 1.535487 0.000000 16 C 5.440850 2.967381 2.521407 1.506383 2.487597 17 C 7.217630 4.773384 4.810858 3.917144 4.684924 18 C 6.661510 4.353961 4.257713 3.669280 4.360462 19 C 10.318103 8.893444 8.893371 8.911165 9.277889 20 C 7.362452 5.317673 5.263314 4.931988 5.495727 21 C 8.331483 6.337364 6.493731 6.138069 6.787770 22 C 9.200976 7.409575 7.556357 7.334690 7.902967 23 C 9.203196 7.604152 7.591237 7.529401 7.943132 24 C 8.334785 6.780079 6.573048 6.590071 6.879359 25 C 7.371528 5.594248 5.324942 5.230490 5.568348 26 C 3.217749 2.512151 1.526222 2.538038 3.004370 27 C 3.596435 3.566522 2.532742 3.629383 3.683208 28 C 4.231140 4.701399 3.806290 4.779447 4.687023 29 C 4.541327 5.062996 4.350544 5.133885 5.128786 30 C 4.241783 4.382729 3.848984 4.427803 4.661913 31 C 3.585078 3.107795 2.563064 3.125048 3.627288 32 H 3.130872 4.459239 5.201466 6.632938 7.612545 33 H 1.080514 2.856854 3.532129 4.814536 5.835164 34 H 4.351467 2.648791 1.924642 2.495955 3.085100 35 H 4.879911 2.752051 2.166737 1.092269 2.154949 36 H 8.142230 5.731508 5.869889 4.953888 5.684901 37 H 8.570709 6.485516 6.781888 6.303517 7.067797 38 H 10.029288 8.262016 8.512836 8.264400 8.883783 39 H 8.587152 7.243838 6.918274 7.065652 7.216551 40 H 6.837663 5.128062 4.621431 4.608456 4.789172 41 H 3.895059 3.805294 2.724305 3.871270 3.833712 42 H 5.364954 6.107471 5.433378 6.185751 6.097075 43 H 4.901127 5.065828 4.698199 5.102196 5.375198 44 H 2.739458 1.090524 2.189892 2.811054 4.229420 45 H 3.310253 1.090397 2.180602 2.759724 4.196317 46 H 6.013979 4.218063 2.779554 2.168797 1.091947 47 H 6.795736 4.716550 3.511108 2.172221 1.092441 48 H 5.800286 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035112 2.503617 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866603 6.243157 5.750361 10.265589 6.752706 27 C 4.883016 7.242767 6.558774 10.508378 7.369653 28 C 6.138800 8.536362 7.912791 11.845059 8.751330 29 C 6.585605 8.990813 8.553176 12.888434 9.542915 30 C 5.873505 8.211964 7.955599 12.700156 9.081658 31 C 4.526805 6.845974 6.597999 11.456130 7.748367 32 H 6.799641 7.999878 7.096273 8.866480 7.171563 33 H 5.699179 7.612354 7.191522 11.226167 8.044368 34 H 2.462896 4.205584 3.185708 7.077234 3.780438 35 H 2.119923 4.266239 4.328776 9.791506 5.699084 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822913 2.753824 2.728975 4.585131 2.160759 38 H 6.860112 5.077919 4.649085 2.674428 3.403840 39 H 6.179638 5.875498 4.633399 2.675656 3.403791 40 H 3.777273 4.022337 2.685850 4.594618 2.150442 41 H 4.905382 7.146766 6.288542 9.751878 6.912500 42 H 7.650971 10.058719 9.631162 13.907534 10.615002 43 H 6.516476 8.769534 8.653840 13.590478 9.854895 44 H 3.359464 5.097871 4.953247 9.791506 6.061275 45 H 2.575754 3.926610 3.505859 8.032546 4.421636 46 H 2.771999 4.808311 4.204383 8.591966 5.104568 47 H 2.697884 4.501974 4.416665 9.466620 5.610873 48 H 3.440267 5.717023 5.413288 10.251228 6.539393 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008368 9.045995 9.003610 7.910643 6.707502 27 C 8.683858 9.587458 9.346246 8.140966 7.064483 28 C 10.067077 10.970984 10.707352 9.482129 8.429807 29 C 10.820950 11.824525 11.687965 10.518374 9.384635 30 C 10.294398 11.398302 11.424177 10.348665 9.125611 31 C 8.937418 10.065564 10.151219 9.126066 7.870821 32 H 7.926424 8.358580 8.084702 7.338387 6.851677 33 H 9.043224 9.999686 10.059166 9.171730 8.125508 34 H 5.098512 5.984117 5.823892 4.714535 3.533823 35 H 6.793269 8.061611 8.386631 7.535244 6.162737 36 H 2.942361 4.261483 5.271870 5.280238 4.280307 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245472 9.034169 8.660976 7.402984 6.428281 42 H 11.899075 12.891571 12.727153 11.538003 10.426086 43 H 11.020422 12.176488 12.285892 11.256885 10.001145 44 H 6.998485 8.151137 8.472259 7.719749 6.495251 45 H 5.339963 6.428708 6.725896 6.025106 4.851180 46 H 6.463404 7.450188 7.320481 6.160218 4.928926 47 H 6.816530 7.973383 8.115787 7.142563 5.826618 48 H 7.844924 8.947013 8.939300 7.825639 6.543494 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571973 5.508191 6.292240 7.062084 7.112986 33 H 3.039436 3.519013 3.894013 3.885970 3.446265 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757148 4.038902 4.997524 5.053976 4.097898 36 H 7.296651 8.317842 9.606328 10.030238 9.206808 37 H 8.305357 9.121395 10.489984 11.129275 10.478438 38 H 10.017178 10.603364 11.987674 12.810985 12.339049 39 H 8.138896 8.185057 9.473547 10.602772 10.574525 40 H 5.903074 6.145399 7.489180 8.493111 8.325142 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987473 4.922257 4.980827 4.053177 45 H 3.461188 4.469658 5.690328 6.120459 5.429145 46 H 3.332306 3.678803 4.772520 5.478578 5.250834 47 H 4.011281 4.743904 5.668828 5.992899 5.429108 48 H 2.669410 3.205995 3.958343 4.274012 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987645 4.161771 0.000000 34 H 4.435530 4.999069 4.917488 0.000000 35 H 2.822258 7.126007 4.727875 3.497591 0.000000 36 H 7.843297 8.811876 8.542824 5.245349 5.211421 37 H 9.099594 8.383353 9.217205 5.628642 6.805508 38 H 10.991830 9.103687 10.832838 7.004673 8.928712 39 H 9.428041 7.388103 9.449332 5.000145 8.073208 40 H 7.128121 6.501751 7.550428 2.758997 5.623685 41 H 3.366856 5.163965 4.095499 3.167663 4.521612 42 H 3.386798 7.822894 4.648104 6.929939 6.061526 43 H 2.135387 7.906601 3.970810 6.557120 4.570428 44 H 2.817156 5.159666 2.705674 3.630510 2.567506 45 H 4.112118 4.598771 3.800788 2.535813 3.068473 46 H 4.260271 7.381395 6.168675 2.655955 3.061226 47 H 4.435388 8.581584 6.759700 3.899522 2.514259 48 H 3.079921 7.835952 5.637721 3.749928 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336708 0.000000 38 H 4.727132 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746265 4.297257 4.956165 2.472959 0.000000 41 H 8.222493 8.794598 10.072372 7.344537 5.464499 42 H 11.094228 12.212370 13.882483 11.581784 9.514925 43 H 9.715156 11.120593 13.085365 11.535288 9.242379 44 H 5.988209 7.000917 8.947567 8.244605 6.076764 45 H 4.832391 5.443996 7.240898 6.600421 4.560062 46 H 5.819331 6.901122 8.477538 6.381323 4.040900 47 H 5.394078 7.007705 8.907847 7.553386 5.155192 48 H 6.714886 8.126434 9.937830 8.087004 5.700756 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977605 4.533251 0.000000 45 H 4.538868 7.175537 6.084899 1.772508 0.000000 46 H 3.518090 6.438944 6.085564 4.762007 4.407700 47 H 4.912425 6.912929 6.010021 4.911742 4.850897 48 H 3.563371 5.175713 4.578558 4.426069 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729799 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413548024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989012040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000049 -0.000027 0.000019 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 7.22D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1364 256. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000119 0.000001405 0.000000831 2 9 0.000000303 0.000001635 0.000001107 3 9 -0.000001082 0.000000100 -0.000000356 4 8 -0.000000372 -0.000000187 -0.000000201 5 7 0.000001156 -0.000000451 0.000000407 6 7 0.000001262 -0.000001014 -0.000000184 7 7 0.000001641 -0.000000870 0.000000297 8 7 -0.000000273 0.000000110 -0.000000142 9 7 -0.000000182 -0.000002924 -0.000001734 10 6 0.000001472 -0.000001237 -0.000000207 11 6 0.000001416 -0.000000231 0.000000341 12 6 0.000000843 0.000000308 0.000000545 13 6 -0.000000028 0.000000355 0.000000299 14 6 -0.000000387 0.000001042 0.000000412 15 6 -0.000001279 0.000001147 0.000000142 16 6 -0.000000213 0.000000873 0.000000419 17 6 0.000000029 0.000000673 0.000000470 18 6 -0.000000104 0.000000225 0.000000097 19 6 -0.000000304 -0.000002269 -0.000001606 20 6 -0.000000097 -0.000000533 -0.000000361 21 6 0.000000289 -0.000000666 -0.000000145 22 6 0.000000294 -0.000001342 -0.000000706 23 6 -0.000000113 -0.000001773 -0.000001030 24 6 -0.000000538 -0.000001592 -0.000001018 25 6 -0.000000434 -0.000001025 -0.000000796 26 6 -0.000000175 0.000000644 0.000000215 27 6 -0.000000599 0.000000285 -0.000000064 28 6 -0.000000700 0.000000459 -0.000000094 29 6 -0.000000472 0.000001002 0.000000418 30 6 -0.000000143 0.000001409 0.000000759 31 6 0.000000040 0.000001194 0.000000639 32 1 0.000001680 -0.000001885 -0.000000401 33 1 0.000001292 0.000000198 0.000000620 34 1 -0.000000299 -0.000000229 -0.000000266 35 1 -0.000000133 0.000001454 0.000000806 36 1 0.000000265 0.000000773 0.000000566 37 1 0.000000571 -0.000000314 0.000000025 38 1 0.000000510 -0.000001412 -0.000000630 39 1 -0.000000835 -0.000001939 -0.000001476 40 1 -0.000000771 -0.000000820 -0.000000837 41 1 -0.000000739 -0.000000156 -0.000000397 42 1 -0.000000593 0.000001158 0.000000436 43 1 0.000000040 0.000001860 0.000001107 44 1 0.000001023 0.000000719 0.000000844 45 1 0.000000890 0.000000126 0.000000423 46 1 -0.000001451 0.000000742 -0.000000157 47 1 -0.000001456 0.000001595 0.000000328 48 1 -0.000001363 0.000001379 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002924 RMS 0.000000897 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 0.000000290 RMS 0.000000056 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= -2.74D-09 DEPred=-2.77D-09 R= 9.89D-01 Trust test= 9.89D-01 RLast= 5.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00013 0.00063 0.00148 0.00300 0.00364 Eigenvalues --- 0.00519 0.00657 0.00881 0.01198 0.01347 Eigenvalues --- 0.01477 0.01782 0.01819 0.01911 0.01945 Eigenvalues --- 0.02032 0.02081 0.02113 0.02155 0.02167 Eigenvalues --- 0.02177 0.02216 0.02219 0.02224 0.02241 Eigenvalues --- 0.02246 0.02273 0.02334 0.02408 0.02424 Eigenvalues --- 0.02460 0.02628 0.03005 0.03307 0.04279 Eigenvalues --- 0.04596 0.04880 0.04983 0.05332 0.05537 Eigenvalues --- 0.05716 0.05786 0.06114 0.06539 0.06822 Eigenvalues --- 0.07670 0.08142 0.08721 0.09228 0.11459 Eigenvalues --- 0.12699 0.13369 0.14296 0.14453 0.14805 Eigenvalues --- 0.14997 0.15584 0.15828 0.15917 0.15956 Eigenvalues --- 0.15985 0.16012 0.16031 0.16396 0.16768 Eigenvalues --- 0.17340 0.18522 0.19279 0.20363 0.21450 Eigenvalues --- 0.21698 0.21866 0.22318 0.22664 0.22850 Eigenvalues --- 0.23060 0.23150 0.23667 0.24630 0.24971 Eigenvalues --- 0.25112 0.25396 0.25576 0.26209 0.26971 Eigenvalues --- 0.27536 0.29098 0.29499 0.30551 0.31762 Eigenvalues --- 0.32062 0.32431 0.32670 0.33856 0.34071 Eigenvalues --- 0.34339 0.34510 0.34711 0.35256 0.35471 Eigenvalues --- 0.35513 0.35522 0.35547 0.35560 0.35622 Eigenvalues --- 0.35709 0.35813 0.36049 0.36335 0.36470 Eigenvalues --- 0.37539 0.38175 0.39750 0.40729 0.41921 Eigenvalues --- 0.42926 0.43541 0.44437 0.45311 0.45559 Eigenvalues --- 0.46102 0.46964 0.47187 0.47777 0.47951 Eigenvalues --- 0.48336 0.48711 0.49106 0.49531 0.51096 Eigenvalues --- 0.52848 0.53418 0.54240 0.55572 0.58875 Eigenvalues --- 0.59945 0.64015 1.25882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-2.08146043D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.06537 0.01341 -0.08105 -0.01139 0.01366 Iteration 1 RMS(Cart)= 0.00006262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00002 1.86270 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11097 A5 2.25742 0.00000 0.00000 0.00001 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00001 0.00001 1.95464 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85872 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.833289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992045 7.926342 6.673720 2 9 0 -2.014844 10.809310 2.836349 3 9 0 2.403532 9.481188 -0.007345 4 8 0 1.073375 8.394790 4.462069 5 7 0 1.118703 11.163908 5.087787 6 7 0 2.143228 10.900780 5.930124 7 7 0 2.713832 12.533331 4.472598 8 7 0 -0.509816 7.358277 6.485085 9 7 0 3.787299 4.284413 11.983369 10 6 0 3.070892 11.746474 5.522116 11 6 0 1.479577 12.132386 4.227382 12 6 0 -0.105591 10.394888 5.142202 13 6 0 -0.065262 9.168672 4.189089 14 6 0 -1.364231 8.316390 4.369076 15 6 0 -1.369543 7.100445 3.431436 16 6 0 -1.497237 7.857362 5.797638 17 6 0 -2.208321 7.236722 8.038656 18 6 0 -0.889729 7.008742 7.764438 19 6 0 2.997138 4.747458 11.271974 20 6 0 0.110856 6.432130 8.681632 21 6 0 -0.107472 6.402880 10.064242 22 6 0 0.833213 5.848400 10.917201 23 6 0 2.017839 5.319888 10.391901 24 6 0 2.251807 5.352146 9.013046 25 6 0 1.301838 5.905431 8.168716 26 6 0 0.057854 9.654028 2.747346 27 6 0 1.183280 9.331018 1.991457 28 6 0 1.306127 9.807493 0.696375 29 6 0 0.343004 10.607085 0.103563 30 6 0 -0.785415 10.935758 0.846420 31 6 0 -0.906452 10.458256 2.140029 32 1 0 4.037424 11.802118 6.002398 33 1 0 0.820350 12.509062 3.458586 34 1 0 0.916405 7.957494 5.317667 35 1 0 -2.220404 8.952032 4.132470 36 1 0 -2.756562 7.023184 8.944010 37 1 0 -1.010500 6.831417 10.484966 38 1 0 0.658930 5.831112 11.986855 39 1 0 3.170998 4.943486 8.609180 40 1 0 1.477135 5.927173 7.099639 41 1 0 1.959062 8.713516 2.423636 42 1 0 0.474271 10.962587 -0.911144 43 1 0 -1.570839 11.558005 0.434443 44 1 0 -0.944930 11.045769 4.895001 45 1 0 -0.214832 10.059273 6.173897 46 1 0 -0.487645 6.482550 3.612563 47 1 0 -2.263767 6.495543 3.598427 48 1 0 -1.361894 7.422296 2.387672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898147 0.000000 3 F 8.727338 5.419645 0.000000 4 O 4.651719 4.243816 4.788030 0.000000 5 N 5.467656 3.874769 5.517491 2.839294 0.000000 6 N 5.980907 5.183568 6.110363 3.095118 1.352191 7 N 7.656783 5.292442 5.429711 4.451823 2.190483 8 N 2.553379 5.242902 7.426035 2.770099 4.368906 9 N 9.349627 12.645439 13.141480 8.990581 10.099401 10 C 7.258017 5.827207 6.012639 4.043211 2.083043 11 C 6.608387 3.987039 5.080892 3.766922 1.344796 12 C 4.095227 3.022243 5.800723 2.419284 1.446806 13 C 4.035200 2.884870 4.878798 1.403533 2.488051 14 C 2.848385 2.997867 5.891168 2.440639 3.845759 15 C 3.718471 3.811329 5.632872 2.950489 5.044462 16 C 1.733993 4.213211 7.179877 2.946289 4.275543 17 C 1.718386 6.313860 9.541748 4.990253 5.932917 18 C 2.539959 6.324260 8.795406 4.084183 5.335134 19 C 8.192653 11.533681 12.246779 7.961075 9.107333 20 C 3.986524 7.605632 9.489544 4.752178 6.026707 21 C 4.705034 8.677393 10.826726 6.061886 6.995427 22 C 6.079274 9.900619 11.619327 6.943380 7.894188 23 C 6.761465 10.172643 11.207564 6.746106 7.943214 24 C 6.292608 9.280978 9.921667 5.599802 7.104095 25 C 4.975593 7.967594 8.991537 4.470832 6.097315 26 C 5.263382 2.374590 3.622210 2.357379 2.980403 27 C 6.428845 3.623147 2.346652 2.644338 3.598738 28 C 7.598794 4.075779 1.343873 4.028691 4.599944 29 C 7.840657 3.615033 2.350685 4.942091 5.074865 30 C 6.919771 2.342499 3.607502 4.794219 4.654773 31 C 5.595949 1.355225 4.064710 3.683676 3.645336 32 H 8.055169 6.902137 6.646302 4.771591 3.124542 33 H 6.772944 3.363728 4.866946 4.242432 2.133718 34 H 4.137128 4.783516 5.734889 0.973611 3.221003 35 H 2.847002 2.274131 6.228873 3.356804 4.117603 36 H 2.454662 7.224156 10.620505 6.052894 6.858114 37 H 4.432943 8.679499 11.347488 6.562162 7.241100 38 H 6.778570 10.754687 12.658101 7.960316 8.731967 39 H 7.115233 9.727612 9.768534 5.788787 7.436785 40 H 4.914434 7.362393 7.999904 3.634410 5.621336 41 H 6.572390 4.511609 2.587768 2.245269 3.715956 42 H 8.874925 4.501432 2.594888 5.985308 6.036803 43 H 7.357811 2.554767 4.505993 5.763641 5.389114 44 H 4.133442 2.332097 6.139471 3.359862 2.075982 45 H 3.537249 3.865467 6.737787 2.712994 2.044057 46 H 4.210372 4.653568 5.518557 2.610576 5.164469 47 H 3.469150 4.387633 6.610549 3.935675 5.954236 48 H 4.613205 3.478436 4.914629 3.343561 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460488 6.420529 0.000000 9 N 9.117074 11.207527 7.625284 0.000000 10 C 1.319936 1.359457 5.745002 9.896635 0.000000 11 C 2.203774 1.320710 5.643317 11.272604 2.087474 12 C 2.435967 3.601452 3.344808 9.964640 3.472919 13 C 3.302851 4.373176 2.957492 9.972412 4.272878 14 C 4.627981 5.867189 2.474975 10.038553 5.724098 15 C 5.746786 6.875626 3.182827 10.375867 6.758254 16 C 4.746886 6.430670 1.302564 8.885694 6.005739 17 C 6.066894 8.062160 2.305055 7.760434 7.385183 18 C 5.264170 7.371766 1.379583 6.862648 6.569675 19 C 8.193162 10.340774 6.483009 1.159675 9.058286 20 C 5.627625 7.855960 2.463290 5.387986 6.854678 21 C 6.510583 8.764056 3.726262 4.831168 7.699800 22 C 7.218977 9.474067 4.871048 3.508474 8.300689 23 C 7.146295 9.357154 5.080086 2.595374 8.131712 24 C 6.348507 8.508735 4.247553 3.510072 7.331094 25 C 5.538298 7.719073 2.868355 4.832886 6.652205 26 C 4.004154 4.280316 4.423055 11.315725 4.599574 27 C 4.347269 4.330526 5.191433 11.492930 4.675795 28 C 5.411852 4.865356 6.542589 12.808468 5.491978 29 C 6.105397 5.331015 7.211511 13.891333 6.172544 30 C 5.867046 5.286411 6.683478 13.754335 6.114777 31 C 4.884792 4.780509 5.352262 12.531519 5.377479 32 H 2.098955 2.151013 6.376370 9.609914 1.080718 33 H 3.231885 2.148042 6.120427 12.211452 3.147163 34 H 3.247019 4.988304 1.938048 8.134195 4.363484 35 H 5.105924 6.106396 3.316770 10.932326 6.143113 36 H 6.937377 8.959936 3.347606 7.717556 8.244880 37 H 6.874031 9.084660 4.065380 5.634830 8.089835 38 H 8.036707 10.276499 5.828179 3.489839 9.088560 39 H 6.612337 8.655984 4.887881 3.492757 7.471321 40 H 5.152496 7.216100 2.524621 5.646798 6.236418 41 H 4.136847 4.399877 4.942408 10.693357 4.476112 42 H 7.042172 6.038837 8.286355 14.894382 6.981673 43 H 6.665489 5.967944 7.441355 14.662621 6.889528 44 H 3.260249 3.972129 4.039219 10.879103 4.124450 45 H 2.515553 4.194337 2.734818 9.116798 3.750660 46 H 5.640331 6.899352 3.003127 9.652841 6.634642 47 H 6.653160 7.873726 3.486180 10.574107 7.728613 48 H 6.077392 6.861569 4.185562 11.333044 6.940666 11 12 13 14 15 11 C 0.000000 12 C 2.523599 0.000000 13 C 3.342393 1.553595 0.000000 14 C 4.761213 2.549912 1.564002 0.000000 15 C 5.837075 3.921435 2.559835 1.535487 0.000000 16 C 5.440859 2.967374 2.521411 1.506381 2.487597 17 C 7.217612 4.773356 4.810852 3.917140 4.684933 18 C 6.661539 4.353961 4.257718 3.669274 4.360451 19 C 10.318257 8.893509 8.893407 8.911162 9.277849 20 C 7.362517 5.317694 5.263328 4.931983 5.495706 21 C 8.331561 6.337398 6.493752 6.138068 6.787750 22 C 9.201085 7.409624 7.556385 7.334690 7.902939 23 C 9.203323 7.604204 7.591266 7.529398 7.943099 24 C 8.334901 6.780119 6.573069 6.590063 6.879324 25 C 7.371613 5.594271 5.324954 5.230479 5.568318 26 C 3.217773 2.512155 1.526221 2.538032 3.004368 27 C 3.596500 3.566540 2.532745 3.629374 3.683192 28 C 4.231220 4.701421 3.806291 4.779428 4.686990 29 C 4.541390 5.063018 4.350545 5.133862 5.128751 30 C 4.241817 4.382744 3.848981 4.427779 4.661882 31 C 3.585092 3.107803 2.563060 3.125029 3.627269 32 H 3.130870 4.459239 5.201458 6.632942 7.612547 33 H 1.080515 2.856862 3.532160 4.814550 5.835196 34 H 4.351507 2.648803 1.924659 2.495983 3.085119 35 H 4.879909 2.752058 2.166743 1.092270 2.154945 36 H 8.142199 5.731473 5.869880 4.953886 5.684916 37 H 8.570771 6.485547 6.781910 6.303521 7.067785 38 H 10.029404 8.262071 8.512868 8.264402 8.883756 39 H 8.587278 7.243878 6.918293 7.065640 7.216511 40 H 6.837729 5.128066 4.621429 4.608437 4.789140 41 H 3.895136 3.805313 2.724312 3.871269 3.833702 42 H 5.365027 6.107497 5.433378 6.185723 6.097031 43 H 4.901156 5.065845 4.698195 5.102165 5.375159 44 H 2.739468 1.090525 2.189890 2.811035 4.229409 45 H 3.310248 1.090397 2.180597 2.759735 4.196322 46 H 6.014034 4.218074 2.779575 2.168797 1.091945 47 H 6.795750 4.716552 3.511115 2.172223 1.092442 48 H 5.800296 4.242880 2.824214 2.173792 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226550 1.365963 0.000000 19 C 7.735585 6.614196 5.702977 0.000000 20 C 3.596481 2.537590 1.474753 4.228312 0.000000 21 C 4.717084 3.035105 2.503617 3.719898 1.400048 22 C 5.973011 4.411846 3.775558 2.453673 2.420808 23 C 6.316786 5.203118 4.267287 1.435699 2.792613 24 C 5.538076 4.939008 3.764648 2.454368 2.420717 25 C 4.155343 3.756390 2.486705 3.720908 1.399620 26 C 3.866599 6.243146 5.750361 10.265627 6.752717 27 C 4.883016 7.242765 6.558783 10.508430 7.369674 28 C 6.138789 8.536351 7.912793 11.845115 8.751347 29 C 6.585586 8.990790 8.553169 12.888486 9.542925 30 C 5.873480 8.211930 7.955583 12.700195 9.081658 31 C 4.526784 6.845944 6.597984 11.456162 7.748366 32 H 6.799669 7.999907 7.096342 8.866727 7.171681 33 H 5.699183 7.612323 7.191540 11.226306 8.044420 34 H 2.462938 4.205615 3.185739 7.077256 3.780463 35 H 2.119918 4.266230 4.328771 9.791512 5.699083 36 H 3.490188 1.079738 2.208318 6.610855 2.939433 37 H 4.822917 2.753812 2.728975 4.585131 2.160759 38 H 6.860114 5.077907 4.649082 2.674431 3.403837 39 H 6.179633 5.875500 4.633398 2.675654 3.403790 40 H 3.777265 4.022345 2.685851 4.594618 2.150443 41 H 4.905394 7.146779 6.288563 9.751938 6.912532 42 H 7.650948 10.058692 9.631152 13.907590 10.615011 43 H 6.516443 8.769488 8.653815 13.590513 9.854888 44 H 3.359424 5.097800 4.953211 9.791548 6.061264 45 H 2.575761 3.926590 3.505858 8.032591 4.421648 46 H 2.771991 4.808305 4.204356 8.591905 5.104528 47 H 2.697897 4.502006 4.416673 9.466585 5.610867 48 H 3.440271 5.717035 5.413277 10.251182 6.539369 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399501 0.000000 24 C 2.788413 2.425795 1.398936 0.000000 25 C 2.413842 2.788734 2.407918 1.386167 0.000000 26 C 8.008387 9.046022 9.003640 7.910665 6.707513 27 C 8.683887 9.587497 9.346289 8.141000 7.064505 28 C 10.067104 10.971023 10.707397 9.482164 8.429827 29 C 10.820971 11.824558 11.688004 10.518403 9.384648 30 C 10.294409 11.398325 11.424204 10.348682 9.125614 31 C 8.937427 10.065583 10.151241 9.126079 7.870821 32 H 7.926570 8.358769 8.084910 7.338567 6.851809 33 H 9.043286 9.999777 10.059278 9.171835 8.125584 34 H 5.098541 5.984144 5.823913 4.714548 3.533836 35 H 6.793275 8.061618 8.386635 7.535242 6.162730 36 H 2.942342 4.261465 5.271860 5.280236 4.280311 37 H 1.084487 2.133642 3.385884 3.872652 3.401378 38 H 2.147261 1.083897 2.156817 3.407375 3.872601 39 H 3.872390 3.407502 2.156282 1.083985 2.147814 40 H 3.395018 3.872289 3.391186 2.142872 1.083571 41 H 8.245512 9.034217 8.661028 7.403029 6.428315 42 H 11.899095 12.891606 12.727194 11.538034 10.426099 43 H 11.020426 12.176505 12.285914 11.256897 10.001142 44 H 6.998487 8.151156 8.472286 7.719765 6.495249 45 H 5.339992 6.428746 6.725930 6.025124 4.851185 46 H 6.463361 7.450137 7.320427 6.160164 4.928878 47 H 6.816521 7.973364 8.115762 7.142539 5.826604 48 H 7.844904 8.946983 8.939261 7.825595 6.543456 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824751 2.428694 1.385056 0.000000 30 C 2.442838 2.786048 2.381185 1.390393 0.000000 31 C 1.394813 2.379016 2.720870 2.393843 1.384226 32 H 5.571951 5.508187 6.292249 7.062089 7.112980 33 H 3.039487 3.519112 3.894132 3.886072 3.446329 34 H 3.197169 3.608527 4.993067 5.876735 5.635451 35 H 2.757140 4.038890 4.997497 5.053944 4.097864 36 H 7.296638 8.317839 9.606316 10.030213 9.206771 37 H 8.305376 9.121424 10.490010 11.129294 10.478447 38 H 10.017210 10.603408 11.987719 12.811025 12.339078 39 H 8.138917 8.185091 9.473584 10.602803 10.574544 40 H 5.903072 6.145408 7.489187 8.493110 8.325131 41 H 2.145680 1.081630 2.146285 3.402938 3.867573 42 H 3.907721 3.404380 2.147171 1.083163 2.162535 43 H 3.409881 3.868971 3.377844 2.162527 1.083423 44 H 2.748625 3.987507 4.922300 4.980873 4.053215 45 H 3.461190 4.469662 5.690339 6.120477 5.429163 46 H 3.332332 3.678824 4.772527 5.478581 5.250835 47 H 4.011271 4.743882 5.668780 5.992839 5.429050 48 H 2.669396 3.205950 3.958280 4.273957 3.879716 31 32 33 34 35 31 C 0.000000 32 H 6.416056 0.000000 33 H 2.987682 4.161769 0.000000 34 H 4.435539 4.999075 4.917539 0.000000 35 H 2.822234 7.126011 4.727872 3.497623 0.000000 36 H 7.843264 8.811897 8.542777 5.245377 5.211414 37 H 9.099602 8.383485 9.217250 5.628675 6.805518 38 H 10.991855 9.103892 10.832934 7.004703 8.928722 39 H 9.428054 7.388291 9.449450 5.000149 8.073202 40 H 7.128109 6.501846 7.550490 2.758993 5.623669 41 H 3.366856 5.163971 4.095603 3.167668 4.521607 42 H 3.386798 7.822911 4.648214 6.929946 6.061489 43 H 2.135388 7.906600 3.970861 6.557129 4.570387 44 H 2.817183 5.159675 2.705685 3.630518 2.567493 45 H 4.112131 4.598761 3.800788 2.535804 3.068505 46 H 4.260281 7.381420 6.168744 2.655973 3.061224 47 H 4.435350 8.581599 6.759716 3.899562 2.514244 48 H 3.079904 7.835925 5.637751 3.749927 2.474156 36 37 38 39 40 36 H 0.000000 37 H 2.336675 0.000000 38 H 4.727105 2.458308 0.000000 39 H 6.290725 4.956590 4.301983 0.000000 40 H 4.746276 4.297258 4.956165 2.472959 0.000000 41 H 8.222506 8.794637 10.072426 7.344581 5.464519 42 H 11.094198 12.212388 13.882525 11.581817 9.514924 43 H 9.715106 11.120595 13.085389 11.535303 9.242362 44 H 5.988128 7.000913 8.947593 8.244626 6.076747 45 H 4.832365 5.444029 7.240945 6.600433 4.560044 46 H 5.819329 6.901087 8.477486 6.381267 4.040854 47 H 5.394118 7.007703 8.907825 7.553357 5.155180 48 H 6.714906 8.126425 9.937802 8.086950 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469923 5.977655 4.533290 0.000000 45 H 4.538869 7.175559 6.084923 1.772511 0.000000 46 H 3.518114 6.438939 6.085556 4.762008 4.407698 47 H 4.912415 6.912855 6.009948 4.911720 4.850913 48 H 3.563325 5.175649 4.578520 4.426071 4.754460 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.774201 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321922 0.0729788 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5374574048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4950039195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000110 0.000015 -0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2807 395. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000940 0.000000406 0.000000849 2 9 0.000000042 0.000002936 0.000001449 3 9 -0.000001363 0.000000620 0.000000524 4 8 -0.000000788 0.000000751 -0.000002177 5 7 0.000002177 -0.000000638 0.000001698 6 7 -0.000000338 -0.000002977 -0.000003513 7 7 0.000002274 -0.000001667 0.000000180 8 7 0.000000279 0.000000125 0.000000825 9 7 -0.000001406 -0.000001699 -0.000003200 10 6 0.000002355 0.000001560 0.000001014 11 6 0.000000197 -0.000001118 -0.000000707 12 6 0.000001293 0.000001309 0.000002278 13 6 0.000000915 -0.000002123 0.000002254 14 6 -0.000001515 0.000001694 -0.000000615 15 6 -0.000001740 0.000000685 -0.000000242 16 6 0.000000670 0.000001375 -0.000000021 17 6 0.000000635 0.000000904 0.000000889 18 6 -0.000000631 -0.000000148 0.000000354 19 6 0.000000995 -0.000003560 0.000000410 20 6 -0.000000278 -0.000000473 -0.000001396 21 6 0.000000153 -0.000000635 0.000000117 22 6 -0.000001375 -0.000000569 0.000000813 23 6 0.000000701 -0.000002272 -0.000001352 24 6 0.000000478 -0.000002052 -0.000002503 25 6 -0.000001330 -0.000000288 -0.000000814 26 6 0.000000611 -0.000000285 -0.000000287 27 6 -0.000001430 0.000001059 0.000000695 28 6 0.000000095 0.000000197 -0.000001819 29 6 -0.000000974 0.000000421 0.000001197 30 6 -0.000000663 0.000001587 0.000000595 31 6 0.000000142 0.000001168 -0.000000325 32 1 0.000001700 -0.000001964 -0.000000053 33 1 0.000001384 -0.000000257 0.000000650 34 1 -0.000003015 0.000000770 -0.000000684 35 1 0.000001162 0.000001497 0.000000851 36 1 -0.000000067 0.000000910 0.000000198 37 1 0.000001112 -0.000000708 -0.000000063 38 1 0.000000827 -0.000001394 -0.000000731 39 1 -0.000000835 -0.000001838 -0.000001247 40 1 -0.000000850 -0.000001197 -0.000000365 41 1 -0.000000396 -0.000000498 -0.000000056 42 1 -0.000000328 0.000001287 0.000000381 43 1 0.000000425 0.000001978 0.000001374 44 1 0.000001120 0.000000971 0.000000844 45 1 -0.000000350 -0.000000089 0.000000146 46 1 -0.000000576 0.000000380 0.000000062 47 1 -0.000000939 0.000002233 0.000000579 48 1 -0.000001494 0.000001625 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001275 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 0.000005241 RMS 0.000000760 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 3.03D-10 DEPred=-1.83D-11 R=-1.65D+01 Trust test=-1.65D+01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00049 0.00107 0.00252 0.00372 0.00412 Eigenvalues --- 0.00589 0.00722 0.00895 0.01065 0.01523 Eigenvalues --- 0.01562 0.01805 0.01851 0.01891 0.02016 Eigenvalues --- 0.02055 0.02119 0.02153 0.02168 0.02176 Eigenvalues --- 0.02197 0.02217 0.02219 0.02233 0.02240 Eigenvalues --- 0.02255 0.02260 0.02302 0.02393 0.02429 Eigenvalues --- 0.02490 0.02613 0.03085 0.03759 0.04399 Eigenvalues --- 0.04832 0.04897 0.05229 0.05349 0.05480 Eigenvalues --- 0.05592 0.05837 0.06385 0.06594 0.06929 Eigenvalues --- 0.07686 0.07944 0.08271 0.09150 0.11734 Eigenvalues --- 0.12513 0.14105 0.14452 0.14748 0.14885 Eigenvalues --- 0.15252 0.15683 0.15782 0.15919 0.15998 Eigenvalues --- 0.16003 0.16007 0.16074 0.16231 0.17107 Eigenvalues --- 0.18246 0.19308 0.19723 0.20736 0.21580 Eigenvalues --- 0.21652 0.21817 0.22077 0.22662 0.22805 Eigenvalues --- 0.22996 0.23300 0.23903 0.24586 0.24776 Eigenvalues --- 0.24989 0.25225 0.25500 0.26448 0.27456 Eigenvalues --- 0.28495 0.28746 0.29520 0.30039 0.31265 Eigenvalues --- 0.32360 0.32950 0.33467 0.34154 0.34374 Eigenvalues --- 0.34471 0.34669 0.34688 0.35170 0.35408 Eigenvalues --- 0.35460 0.35500 0.35547 0.35566 0.35593 Eigenvalues --- 0.35731 0.35864 0.36090 0.36277 0.36494 Eigenvalues --- 0.37222 0.37978 0.39206 0.41291 0.41591 Eigenvalues --- 0.42593 0.42872 0.43800 0.44825 0.45322 Eigenvalues --- 0.45934 0.46864 0.47177 0.47695 0.47842 Eigenvalues --- 0.47968 0.48586 0.48942 0.49665 0.50052 Eigenvalues --- 0.52245 0.52766 0.53342 0.54992 0.59457 Eigenvalues --- 0.59880 0.67015 1.24392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-2.92293672D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03771 0.65788 0.03483 0.25680 0.01278 Iteration 1 RMS(Cart)= 0.00004416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 -0.00001 0.00000 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 -0.00001 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 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D123 -0.00867 0.00000 -0.00001 0.00001 0.00000 -0.00867 D124 -3.13976 0.00000 0.00001 0.00001 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.451735D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992064 7.926335 6.673737 2 9 0 -2.014862 10.809291 2.836309 3 9 0 2.403620 9.481279 -0.007275 4 8 0 1.073331 8.394740 4.462051 5 7 0 1.118703 11.163866 5.087768 6 7 0 2.143226 10.900743 5.930102 7 7 0 2.713831 12.533288 4.472571 8 7 0 -0.509833 7.358296 6.485100 9 7 0 3.787348 4.284451 11.983345 10 6 0 3.070884 11.746451 5.522105 11 6 0 1.479581 12.132328 4.227346 12 6 0 -0.105598 10.394866 5.142189 13 6 0 -0.065285 9.168645 4.189080 14 6 0 -1.364266 8.316386 4.369080 15 6 0 -1.369599 7.100430 3.431454 16 6 0 -1.497259 7.857369 5.797648 17 6 0 -2.208327 7.236733 8.038676 18 6 0 -0.889737 7.008753 7.764452 19 6 0 2.997175 4.747482 11.271955 20 6 0 0.110855 6.432141 8.681638 21 6 0 -0.107468 6.402865 10.064249 22 6 0 0.833227 5.848390 10.917200 23 6 0 2.017861 5.319902 10.391888 24 6 0 2.251823 5.352181 9.013032 25 6 0 1.301842 5.905463 8.168713 26 6 0 0.057839 9.654004 2.747335 27 6 0 1.183293 9.331026 1.991474 28 6 0 1.306178 9.807534 0.696407 29 6 0 0.343063 10.607128 0.103584 30 6 0 -0.785381 10.935776 0.846415 31 6 0 -0.906453 10.458243 2.140008 32 1 0 4.037412 11.802105 6.002396 33 1 0 0.820361 12.508988 3.458536 34 1 0 0.916339 7.957473 5.317660 35 1 0 -2.220429 8.952041 4.132478 36 1 0 -2.756566 7.023190 8.944030 37 1 0 -1.010500 6.831380 10.484983 38 1 0 0.658951 5.831087 11.986854 39 1 0 3.171020 4.943539 8.609160 40 1 0 1.477132 5.927213 7.099637 41 1 0 1.959073 8.713534 2.423672 42 1 0 0.474368 10.962667 -0.911105 43 1 0 -1.570789 11.558043 0.434438 44 1 0 -0.944924 11.045754 4.894962 45 1 0 -0.214874 10.059267 6.173886 46 1 0 -0.487686 6.482546 3.612560 47 1 0 -2.263812 6.495524 3.598483 48 1 0 -1.361987 7.422271 2.387689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898185 0.000000 3 F 8.727381 5.419646 0.000000 4 O 4.651709 4.243822 4.788018 0.000000 5 N 5.467661 3.874793 5.517389 2.839302 0.000000 6 N 5.980911 5.183590 6.110248 3.095140 1.352186 7 N 7.656787 5.292452 5.429550 4.451845 2.190483 8 N 2.553375 5.242915 7.426049 2.770082 4.368871 9 N 9.349636 12.645452 13.141412 8.990563 10.099357 10 C 7.258022 5.827228 6.012511 4.043253 2.083042 11 C 6.608390 3.987046 5.080741 3.766920 1.344796 12 C 4.095237 3.022271 5.800673 2.419290 1.446802 13 C 4.035206 2.884884 4.878794 1.403528 2.488047 14 C 2.848388 2.997872 5.891216 2.440628 3.845750 15 C 3.718455 3.811327 5.632982 2.950471 5.044457 16 C 1.733992 4.213228 7.179908 2.946273 4.275525 17 C 1.718387 6.313892 9.541770 4.990241 5.932905 18 C 2.539960 6.324286 8.795415 4.084170 5.335113 19 C 8.192661 11.533697 12.246721 7.961059 9.107294 20 C 3.986526 7.605655 9.489533 4.752165 6.026681 21 C 4.705043 8.677434 10.826717 6.061887 6.995426 22 C 6.079283 9.900654 11.619302 6.943377 7.894179 23 C 6.761471 10.172661 11.207518 6.746090 7.943179 24 C 6.292608 9.280978 9.921615 5.599771 7.104037 25 C 4.975591 7.967596 8.991505 4.470801 6.097259 26 C 5.263400 2.374593 3.622209 2.357376 2.980393 27 C 6.428868 3.623148 2.346652 2.644329 3.598682 28 C 7.598833 4.075782 1.343871 4.028682 4.599873 29 C 7.840704 3.615033 2.350685 4.942083 5.074807 30 C 6.919818 2.342499 3.607503 4.794216 4.654744 31 C 5.595983 1.355226 4.064711 3.683677 3.645333 32 H 8.055174 6.902159 6.646176 4.771642 3.124541 33 H 6.772947 3.363722 4.866783 4.242413 2.133719 34 H 4.137092 4.783504 5.734887 0.973610 3.220987 35 H 2.847014 2.274135 6.228923 3.356792 4.117590 36 H 2.454661 7.224192 10.620527 6.052883 6.858109 37 H 4.432958 8.679559 11.347496 6.562176 7.241124 38 H 6.778583 10.754733 12.658077 7.960320 8.731970 39 H 7.115233 9.727601 9.768466 5.788747 7.436711 40 H 4.914427 7.362382 7.999873 3.634364 5.621265 41 H 6.572404 4.511610 2.587771 2.245253 3.715880 42 H 8.874981 4.501433 2.594886 5.985299 6.036731 43 H 7.357865 2.554763 4.505994 5.763638 5.389083 44 H 4.133473 2.332109 6.139402 3.359857 2.075977 45 H 3.537236 3.865477 6.737755 2.713024 2.044069 46 H 4.210373 4.653553 5.518628 2.610536 5.164445 47 H 3.469115 4.387650 6.610684 3.935645 5.954225 48 H 4.613181 3.478420 4.914790 3.343569 5.238682 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460457 6.420501 0.000000 9 N 9.117029 11.207474 7.625286 0.000000 10 C 1.319937 1.359456 5.744981 9.896585 0.000000 11 C 2.203770 1.320711 5.643280 11.272554 2.087474 12 C 2.435966 3.601447 3.344783 9.964618 3.472918 13 C 3.302854 4.373177 2.957482 9.972397 4.272892 14 C 4.627979 5.867184 2.474982 10.038559 5.724105 15 C 5.746787 6.875629 3.182836 10.375870 6.758271 16 C 4.746873 6.430655 1.302564 8.885700 6.005732 17 C 6.066883 8.062149 2.305050 7.760445 7.385172 18 C 5.264151 7.371748 1.379583 6.862653 6.569659 19 C 8.193122 10.340729 6.483011 1.159676 9.058243 20 C 5.627601 7.855936 2.463290 5.387991 6.854657 21 C 6.510584 8.764056 3.726265 4.831170 7.699799 22 C 7.218969 9.474058 4.871050 3.508476 8.300680 23 C 7.146261 9.357117 5.080087 2.595376 8.131678 24 C 6.348448 8.508674 4.247550 3.510078 7.331039 25 C 5.538242 7.719018 2.868352 4.832891 6.652156 26 C 4.004148 4.280304 4.423055 11.315707 4.599579 27 C 4.347214 4.330458 5.191437 11.492890 4.675750 28 C 5.411775 4.865248 6.542601 12.808420 5.491899 29 C 6.105334 5.330917 7.211525 13.891295 6.172474 30 C 5.867013 5.286354 6.683492 13.754316 6.114741 31 C 4.884789 4.780493 5.352271 12.531511 5.377479 32 H 2.098957 2.151014 6.376353 9.609860 1.080719 33 H 3.231882 2.148042 6.120387 12.211404 3.147163 34 H 3.247025 4.988310 1.938014 8.134196 4.363510 35 H 5.105915 6.106383 3.316774 10.932332 6.143109 36 H 6.937372 8.959931 3.347602 7.717573 8.244873 37 H 6.874056 9.084685 4.065387 5.634828 8.089857 38 H 8.036712 10.276502 5.828183 3.489837 9.088561 39 H 6.612260 8.655904 4.887879 3.492762 7.471248 40 H 5.152426 7.216032 2.524616 5.646802 6.236360 41 H 4.136768 4.399792 4.942405 10.693303 4.476048 42 H 7.042090 6.038709 8.286374 14.894336 6.981576 43 H 6.665453 5.967879 7.441372 14.662606 6.889483 44 H 3.260247 3.972110 4.039207 10.879099 4.124440 45 H 2.515581 4.194349 2.734795 9.116804 3.750682 46 H 5.640316 6.899334 3.003151 9.652854 6.634643 47 H 6.653149 7.873726 3.486170 10.574086 7.728619 48 H 6.077415 6.861597 4.185575 11.333058 6.940709 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342378 1.553596 0.000000 14 C 4.761194 2.549906 1.564000 0.000000 15 C 5.837060 3.921431 2.559833 1.535487 0.000000 16 C 5.440836 2.967362 2.521406 1.506384 2.487595 17 C 7.217600 4.773354 4.810853 3.917145 4.684927 18 C 6.661516 4.353951 4.257716 3.669283 4.360453 19 C 10.318214 8.893490 8.893395 8.911169 9.277852 20 C 7.362490 5.317682 5.263322 4.931990 5.495706 21 C 8.331560 6.337408 6.493761 6.138083 6.787749 22 C 9.201075 7.409627 7.556389 7.334702 7.902938 23 C 9.203286 7.604188 7.591255 7.529404 7.943098 24 C 8.334839 6.780083 6.573044 6.590061 6.879323 25 C 7.371554 5.594235 5.324930 5.230478 5.568318 26 C 3.217743 2.512153 1.526224 2.538043 3.004387 27 C 3.596415 3.566511 2.532743 3.629402 3.683254 28 C 4.231107 4.701388 3.806291 4.779468 4.687076 29 C 4.541291 5.062993 4.350547 5.133900 5.128827 30 C 4.241755 4.382735 3.848987 4.427808 4.661933 31 C 3.585066 3.107809 2.563069 3.125044 3.627292 32 H 3.130870 4.459239 5.201476 6.632955 7.612573 33 H 1.080515 2.856852 3.532132 4.814519 5.835166 34 H 4.351487 2.648778 1.924634 2.495954 3.085095 35 H 4.879887 2.752048 2.166740 1.092269 2.154950 36 H 8.142194 5.731476 5.869882 4.953890 5.684904 37 H 8.570798 6.485578 6.781935 6.303544 7.067787 38 H 10.029409 8.262085 8.512879 8.264418 8.883756 39 H 8.587196 7.243830 6.918258 7.065635 7.216511 40 H 6.837653 5.128016 4.621393 4.608431 4.789142 41 H 3.895036 3.805270 2.724301 3.871295 3.833769 42 H 5.364908 6.107465 5.433380 6.185768 6.097123 43 H 4.901093 5.065835 4.698201 5.102195 5.375211 44 H 2.739448 1.090525 2.189880 2.811023 4.229396 45 H 3.310253 1.090397 2.180606 2.759722 4.196313 46 H 6.013995 4.218057 2.779555 2.168798 1.091948 47 H 6.795735 4.716543 3.511111 2.172220 1.092441 48 H 5.800300 4.242888 2.824228 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226556 1.365963 0.000000 19 C 7.735591 6.614205 5.702982 0.000000 20 C 3.596485 2.537592 1.474753 4.228316 0.000000 21 C 4.717095 3.035110 2.503619 3.719900 1.400048 22 C 5.973020 4.411853 3.775561 2.453675 2.420810 23 C 6.316791 5.203126 4.267290 1.435701 2.792616 24 C 5.538075 4.939012 3.764649 2.454372 2.420719 25 C 4.155340 3.756391 2.486703 3.720912 1.399619 26 C 3.866606 6.243156 5.750367 10.265613 6.752716 27 C 4.883030 7.242776 6.558786 10.508395 7.369665 28 C 6.138816 8.536374 7.912805 11.845075 8.751342 29 C 6.585615 8.990820 8.553186 12.888455 9.542927 30 C 5.873506 8.211962 7.955605 12.700181 9.081668 31 C 4.526801 6.845968 6.598002 11.456158 7.748376 32 H 6.799665 7.999895 7.096327 8.866682 7.171659 33 H 5.699155 7.612313 7.191518 11.226264 8.044393 34 H 2.462898 4.205583 3.185713 7.077255 3.780449 35 H 2.119922 4.266240 4.328781 9.791518 5.699091 36 H 3.490190 1.079737 2.208317 6.610871 2.939437 37 H 4.822934 2.753819 2.728980 4.585130 2.160759 38 H 6.860126 5.077917 4.649087 2.674429 3.403840 39 H 6.179630 5.875505 4.633399 2.675657 3.403792 40 H 3.777258 4.022343 2.685847 4.594620 2.150441 41 H 4.905402 7.146778 6.288556 9.751889 6.912511 42 H 7.650984 10.058728 9.631173 13.907553 10.615014 43 H 6.516472 8.769527 8.653841 13.590504 9.854902 44 H 3.359422 5.097820 4.953221 9.791548 6.061272 45 H 2.575737 3.926576 3.505849 8.032598 4.421647 46 H 2.772001 4.808316 4.204373 8.591917 5.104542 47 H 2.697880 4.501976 4.416649 9.466563 5.610841 48 H 3.440267 5.717025 5.413280 10.251194 6.539375 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407734 1.399504 0.000000 24 C 2.788413 2.425797 1.398937 0.000000 25 C 2.413839 2.788733 2.407919 1.386167 0.000000 26 C 8.008399 9.046028 9.003629 7.910639 6.707492 27 C 8.683886 9.587485 9.346260 8.140961 7.064476 28 C 10.067106 10.971012 10.707366 9.482123 8.429800 29 C 10.820982 11.824556 11.687982 10.518369 9.384627 30 C 10.294431 11.398338 11.424197 10.348661 9.125602 31 C 8.937452 10.065601 10.151241 9.126063 7.870810 32 H 7.926567 8.358757 8.084874 7.338513 6.851763 33 H 9.043287 9.999770 10.059241 9.171771 8.125523 34 H 5.098538 5.984144 5.823910 4.714535 3.533817 35 H 6.793291 8.061631 8.386641 7.535239 6.162728 36 H 2.942348 4.261474 5.271872 5.280245 4.280316 37 H 1.084485 2.133637 3.385883 3.872650 3.401375 38 H 2.147263 1.083897 2.156818 3.407376 3.872601 39 H 3.872390 3.407503 2.156280 1.083985 2.147817 40 H 3.395015 3.872288 3.391185 2.142869 1.083570 41 H 8.245496 9.034190 8.660986 7.402977 6.428275 42 H 11.899106 12.891602 12.727169 11.537998 10.426079 43 H 11.020454 12.176523 12.285911 11.256880 10.001133 44 H 6.998520 8.151182 8.472289 7.719746 6.495229 45 H 5.340013 6.428766 6.725938 6.025115 4.851170 46 H 6.463375 7.450150 7.320437 6.160173 4.928892 47 H 6.816490 7.973334 8.115736 7.142516 5.826583 48 H 7.844908 8.946990 8.939270 7.825604 6.543465 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379017 2.720872 2.393842 1.384226 32 H 5.571962 5.508151 6.292175 7.062023 7.112946 33 H 3.039437 3.519010 3.893999 3.885947 3.446242 34 H 3.197157 3.608521 4.993063 5.876726 5.635439 35 H 2.757150 4.038917 4.997540 5.053988 4.097900 36 H 7.296649 8.317850 9.606339 10.030244 9.206806 37 H 8.305405 9.121439 10.490029 11.129324 10.478490 38 H 10.017223 10.603402 11.987712 12.811029 12.339098 39 H 8.138880 8.185039 9.473528 10.602754 10.574508 40 H 5.903041 6.145373 7.489156 8.493084 8.325110 41 H 2.145678 1.081631 2.146288 3.402939 3.867574 42 H 3.907720 3.404378 2.147169 1.083163 2.162536 43 H 3.409880 3.868970 3.377846 2.162529 1.083423 44 H 2.748600 3.987460 4.922247 4.980824 4.053182 45 H 3.461194 4.469651 5.690320 6.120458 5.429153 46 H 3.332321 3.678849 4.772572 5.478616 5.250852 47 H 4.011298 4.743952 5.668887 5.992946 5.429132 48 H 2.669435 3.206054 3.958411 4.274066 3.879783 31 32 33 34 35 31 C 0.000000 32 H 6.416059 0.000000 33 H 2.987634 4.161769 0.000000 34 H 4.435526 4.999115 4.917503 0.000000 35 H 2.822253 7.126010 4.727840 3.497589 0.000000 36 H 7.843291 8.811888 8.542776 5.245348 5.211424 37 H 9.099647 8.383502 9.217279 5.628678 6.805545 38 H 10.991881 9.103889 10.832942 7.004707 8.928740 39 H 9.428026 7.388218 9.449367 5.000135 8.073195 40 H 7.128087 6.501793 7.550412 2.758964 5.623661 41 H 3.366856 5.163917 4.095495 3.167664 4.521630 42 H 3.386798 7.822815 4.648073 6.929938 6.061541 43 H 2.135385 7.906556 3.970776 6.557115 4.570424 44 H 2.817165 5.159666 2.705661 3.630490 2.567475 45 H 4.112132 4.598785 3.800785 2.535804 3.068476 46 H 4.260275 7.381432 6.168688 2.655949 3.061228 47 H 4.435393 8.581610 6.759694 3.899517 2.514261 48 H 3.079932 7.835979 5.637734 3.749926 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336680 0.000000 38 H 4.727118 2.458306 0.000000 39 H 6.290736 4.956588 4.301982 0.000000 40 H 4.746277 4.297255 4.956163 2.472960 0.000000 41 H 8.222505 8.794635 10.072402 7.344518 5.464476 42 H 11.094237 12.212419 13.882526 11.581764 9.514899 43 H 9.715148 11.120644 13.085415 11.535271 9.242344 44 H 5.988157 7.000971 8.947632 8.244592 6.076711 45 H 4.832355 5.444064 7.240972 6.600418 4.560019 46 H 5.819337 6.901103 8.477499 6.381276 4.040868 47 H 5.394082 7.007673 8.907794 7.553340 5.155165 48 H 6.714889 8.126431 9.937809 8.086963 5.700724 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519449 0.000000 44 H 4.469869 5.977600 4.533257 0.000000 45 H 4.538849 7.175533 6.084907 1.772506 0.000000 46 H 3.518152 6.438988 6.085576 4.761984 4.407693 47 H 4.912485 6.912986 6.010038 4.911713 4.850888 48 H 3.563438 5.175774 4.578579 4.426058 4.754462 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321924 0.0729793 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5397710648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4973174436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000047 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3326 1990. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000771 0.000001057 0.000001444 2 9 0.000000712 0.000002069 0.000001313 3 9 -0.000000795 -0.000000369 -0.000000596 4 8 0.000000338 0.000001148 -0.000000300 5 7 0.000002378 -0.000001056 -0.000001669 6 7 0.000001054 -0.000000434 0.000002153 7 7 0.000001324 -0.000001398 0.000000079 8 7 0.000001214 -0.000000658 -0.000001802 9 7 -0.000002271 -0.000001459 -0.000003815 10 6 0.000002686 -0.000002043 -0.000000807 11 6 0.000000520 0.000001908 0.000000189 12 6 -0.000001429 0.000000891 -0.000000922 13 6 -0.000001959 -0.000000418 -0.000001571 14 6 0.000000233 0.000000750 0.000001242 15 6 -0.000000458 0.000000933 -0.000000058 16 6 -0.000000485 0.000000775 0.000001668 17 6 -0.000000563 -0.000000091 0.000000242 18 6 -0.000000850 0.000001533 0.000000062 19 6 0.000001055 -0.000003384 -0.000000082 20 6 -0.000000124 -0.000000583 -0.000000844 21 6 0.000000283 -0.000000485 0.000000527 22 6 0.000001094 -0.000001631 -0.000000518 23 6 -0.000000450 -0.000001378 -0.000000732 24 6 0.000000242 -0.000002181 -0.000000788 25 6 -0.000000540 -0.000001288 -0.000000688 26 6 0.000000007 0.000000791 0.000001048 27 6 -0.000000742 0.000000543 0.000000429 28 6 -0.000001375 0.000001003 0.000000197 29 6 0.000000078 0.000001082 0.000000994 30 6 -0.000000369 0.000001538 0.000000757 31 6 0.000000126 0.000000611 0.000001097 32 1 0.000001595 -0.000002007 -0.000000200 33 1 0.000001351 -0.000000231 0.000001056 34 1 0.000000118 -0.000001831 0.000001233 35 1 -0.000000116 0.000001364 0.000000708 36 1 -0.000000273 0.000000929 0.000000624 37 1 0.000000153 -0.000000100 0.000000047 38 1 0.000000370 -0.000001347 -0.000000785 39 1 -0.000000978 -0.000001820 -0.000001702 40 1 -0.000000495 -0.000000710 -0.000001265 41 1 -0.000000790 -0.000000331 -0.000000770 42 1 -0.000000831 0.000001129 0.000000154 43 1 0.000000081 0.000001644 0.000000668 44 1 0.000001398 0.000001231 0.000001313 45 1 0.000001684 -0.000000123 0.000000304 46 1 -0.000002057 0.000001144 -0.000000036 47 1 -0.000001581 0.000001516 0.000000423 48 1 -0.000001332 0.000001769 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001171 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 0.000003234 RMS 0.000000482 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -2.46D-10 DEPred=-4.45D-10 R= 5.53D-01 Trust test= 5.53D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00066 0.00252 0.00319 0.00412 0.00562 Eigenvalues --- 0.00681 0.00822 0.00959 0.01320 0.01520 Eigenvalues --- 0.01616 0.01819 0.01916 0.02011 0.02030 Eigenvalues --- 0.02123 0.02151 0.02159 0.02164 0.02190 Eigenvalues --- 0.02213 0.02216 0.02222 0.02234 0.02240 Eigenvalues --- 0.02260 0.02283 0.02297 0.02398 0.02453 Eigenvalues --- 0.02581 0.02843 0.03260 0.04189 0.04487 Eigenvalues --- 0.04674 0.05072 0.05280 0.05342 0.05480 Eigenvalues --- 0.05596 0.05723 0.06483 0.06634 0.07055 Eigenvalues --- 0.07903 0.08284 0.08382 0.09053 0.12180 Eigenvalues --- 0.13337 0.13948 0.14504 0.14966 0.15155 Eigenvalues --- 0.15344 0.15692 0.15784 0.15920 0.15984 Eigenvalues --- 0.15999 0.16020 0.16078 0.16357 0.17385 Eigenvalues --- 0.18504 0.19290 0.19874 0.20714 0.21569 Eigenvalues --- 0.21639 0.21906 0.22174 0.22690 0.22821 Eigenvalues --- 0.23026 0.23452 0.23801 0.24699 0.24835 Eigenvalues --- 0.24986 0.25375 0.25573 0.26411 0.27494 Eigenvalues --- 0.28522 0.29173 0.29434 0.30201 0.31471 Eigenvalues --- 0.32468 0.32831 0.33807 0.34076 0.34384 Eigenvalues --- 0.34505 0.34657 0.34884 0.35247 0.35384 Eigenvalues --- 0.35505 0.35513 0.35557 0.35592 0.35632 Eigenvalues --- 0.35783 0.36065 0.36193 0.36472 0.36632 Eigenvalues --- 0.37332 0.38552 0.39449 0.41184 0.41872 Eigenvalues --- 0.42688 0.43171 0.43987 0.44393 0.45322 Eigenvalues --- 0.45912 0.47023 0.47195 0.47801 0.47872 Eigenvalues --- 0.48072 0.48449 0.49086 0.49772 0.50156 Eigenvalues --- 0.52102 0.53032 0.53774 0.55161 0.59551 Eigenvalues --- 0.60034 0.66726 1.24999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-1.36941616D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07302 0.05295 0.62644 0.00951 0.23808 Iteration 1 RMS(Cart)= 0.00004734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 -0.00001 3.13873 D90 0.00097 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13563 0.00000 -0.00001 0.00000 -0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10885 0.00000 -0.00001 0.00000 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13654 0.00000 0.00001 0.00000 0.00001 3.13655 D105 -0.02331 0.00000 0.00001 0.00000 0.00002 -0.02329 D106 3.10757 0.00000 0.00002 0.00000 0.00002 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14014 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.763236D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992079 7.926269 6.673703 2 9 0 -2.014842 10.809346 2.836346 3 9 0 2.403571 9.481241 -0.007300 4 8 0 1.073328 8.394750 4.462054 5 7 0 1.118714 11.163844 5.087795 6 7 0 2.143224 10.900688 5.930137 7 7 0 2.713877 12.533236 4.472628 8 7 0 -0.509836 7.358272 6.485078 9 7 0 3.787388 4.284587 11.983367 10 6 0 3.070907 11.746375 5.522152 11 6 0 1.479617 12.132313 4.227393 12 6 0 -0.105605 10.394865 5.142199 13 6 0 -0.065294 9.168649 4.189081 14 6 0 -1.364269 8.316383 4.369068 15 6 0 -1.369596 7.100445 3.431419 16 6 0 -1.497265 7.857342 5.797628 17 6 0 -2.208346 7.236661 8.038639 18 6 0 -0.889747 7.008716 7.764425 19 6 0 2.997200 4.747581 11.271971 20 6 0 0.110850 6.432128 8.681620 21 6 0 -0.107464 6.402899 10.064234 22 6 0 0.833241 5.848458 10.917196 23 6 0 2.017873 5.319959 10.391893 24 6 0 2.251825 5.352189 9.013034 25 6 0 1.301836 5.905439 8.168703 26 6 0 0.057833 9.654018 2.747342 27 6 0 1.183271 9.331019 1.991467 28 6 0 1.306148 9.807524 0.696399 29 6 0 0.343040 10.607136 0.103588 30 6 0 -0.785389 10.935804 0.846432 31 6 0 -0.906452 10.458275 2.140028 32 1 0 4.037433 11.801998 6.002451 33 1 0 0.820409 12.508999 3.458586 34 1 0 0.916334 7.957459 5.317653 35 1 0 -2.220433 8.952040 4.132475 36 1 0 -2.756591 7.023102 8.943985 37 1 0 -1.010495 6.831427 10.484958 38 1 0 0.658974 5.831193 11.986853 39 1 0 3.171022 4.943539 8.609168 40 1 0 1.477121 5.927158 7.099625 41 1 0 1.959042 8.713505 2.423650 42 1 0 0.474333 10.962666 -0.911106 43 1 0 -1.570792 11.558079 0.434460 44 1 0 -0.944916 11.045774 4.894979 45 1 0 -0.214884 10.059254 6.173891 46 1 0 -0.487685 6.482560 3.612519 47 1 0 -2.263810 6.495535 3.598432 48 1 0 -1.361979 7.422308 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898207 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651709 4.243819 4.788020 0.000000 5 N 5.467688 3.874773 5.517428 2.839276 0.000000 6 N 5.980920 5.183570 6.110300 3.095104 1.352187 7 N 7.656815 5.292447 5.429615 4.451806 2.190482 8 N 2.553376 5.242919 7.426030 2.770076 4.368862 9 N 9.349629 12.645408 13.141395 8.990534 10.099253 10 C 7.258036 5.827214 6.012572 4.043207 2.083043 11 C 6.608428 3.987041 5.080797 3.766897 1.344796 12 C 4.095267 3.022241 5.800691 2.419285 1.446805 13 C 4.035211 2.884878 4.878793 1.403529 2.488044 14 C 2.848385 2.997890 5.891190 2.440629 3.845752 15 C 3.718446 3.811352 5.632919 2.950477 5.044451 16 C 1.733991 4.213242 7.179886 2.946272 4.275531 17 C 1.718385 6.313903 9.541753 4.990241 5.932922 18 C 2.539957 6.324287 8.795399 4.084166 5.335106 19 C 8.192655 11.533661 12.246709 7.961036 9.107204 20 C 3.986522 7.605645 9.489521 4.752156 6.026649 21 C 4.705036 8.677398 10.826693 6.061861 6.995359 22 C 6.079277 9.900613 11.619280 6.943349 7.894095 23 C 6.761465 10.172633 11.207509 6.746072 7.943106 24 C 6.292606 9.280975 9.921619 5.599772 7.103997 25 C 4.975589 7.967603 8.991508 4.470809 6.097241 26 C 5.263401 2.374592 3.622209 2.357377 2.980396 27 C 6.428857 3.623147 2.346651 2.644331 3.598702 28 C 7.598818 4.075782 1.343872 4.028685 4.599902 29 C 7.840694 3.615033 2.350686 4.942085 5.074831 30 C 6.919817 2.342499 3.607503 4.794216 4.654758 31 C 5.595990 1.355226 4.064710 3.683676 3.645333 32 H 8.055178 6.902145 6.646242 4.771590 3.124541 33 H 6.772994 3.363725 4.866836 4.242400 2.133717 34 H 4.137093 4.783507 5.734886 0.973612 3.220978 35 H 2.847013 2.274160 6.228901 3.356793 4.117598 36 H 2.454659 7.224202 10.620510 6.052884 6.858129 37 H 4.432947 8.679506 11.347460 6.562139 7.241045 38 H 6.778576 10.754677 12.658048 7.960283 8.731869 39 H 7.115231 9.727608 9.768482 5.788759 7.436681 40 H 4.914428 7.362412 7.999887 3.634396 5.621280 41 H 6.572389 4.511610 2.587768 2.245259 3.715909 42 H 8.874967 4.501433 2.594888 5.985302 6.036763 43 H 7.357870 2.554767 4.505993 5.763639 5.389099 44 H 4.133527 2.332083 6.139420 3.359861 2.075979 45 H 3.537266 3.865449 6.737769 2.713015 2.044066 46 H 4.210360 4.653573 5.518563 2.610545 5.164434 47 H 3.469101 4.387679 6.610612 3.935651 5.954223 48 H 4.613173 3.478445 4.914713 3.343573 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460426 6.420478 0.000000 9 N 9.116889 11.207312 7.625277 0.000000 10 C 1.319937 1.359456 5.744946 9.896410 0.000000 11 C 2.203772 1.320711 5.643274 11.272433 2.087475 12 C 2.435966 3.601449 3.344791 9.964561 3.472920 13 C 3.302845 4.373172 2.957479 9.972367 4.272881 14 C 4.627967 5.867184 2.474981 10.038551 5.724093 15 C 5.746768 6.875616 3.182844 10.375903 6.758248 16 C 4.746859 6.430656 1.302565 8.885691 6.005719 17 C 6.066880 8.062160 2.305054 7.760441 7.385170 18 C 5.264122 7.371728 1.379584 6.862648 6.569626 19 C 8.192997 10.340588 6.483005 1.159674 9.058089 20 C 5.627542 7.855882 2.463289 5.387986 6.854590 21 C 6.510489 8.763964 3.726258 4.831168 7.699694 22 C 7.218854 9.473939 4.871044 3.508475 8.300547 23 C 7.146155 9.357002 5.080083 2.595374 8.131549 24 C 6.348378 8.508597 4.247553 3.510072 7.330946 25 C 5.538198 7.718972 2.868357 4.832886 6.652096 26 C 4.004150 4.280312 4.423050 11.315676 4.599581 27 C 4.347239 4.330486 5.191424 11.492866 4.675773 28 C 5.411813 4.865297 6.542587 12.808397 5.491941 29 C 6.105367 5.330970 7.211514 13.891267 6.172517 30 C 5.867031 5.286393 6.683487 13.754283 6.114769 31 C 4.884790 4.780509 5.352269 12.531475 5.377485 32 H 2.098956 2.151016 6.376306 9.609649 1.080719 33 H 3.231882 2.148043 6.120391 12.211298 3.147164 34 H 3.246998 4.988283 1.938006 8.134168 4.363473 35 H 5.105910 6.106397 3.316772 10.932316 6.143110 36 H 6.937373 8.959946 3.347607 7.717575 8.244876 37 H 6.873953 9.084585 4.065374 5.634830 8.089747 38 H 8.036579 10.276361 5.828174 3.489839 9.088408 39 H 6.612201 8.655833 4.887884 3.492756 7.471163 40 H 5.152417 7.216020 2.524630 5.646796 6.236334 41 H 4.136803 4.399821 4.942390 10.693285 4.476077 42 H 7.042133 6.038777 8.286361 14.894311 6.981633 43 H 6.665474 5.967925 7.441370 14.662572 6.889517 44 H 3.260247 3.972114 4.039230 10.879044 4.124443 45 H 2.515572 4.194345 2.734801 9.116741 3.750675 46 H 5.640292 6.899309 3.003158 9.652897 6.634609 47 H 6.653132 7.873717 3.486182 10.574139 7.728598 48 H 6.077394 6.861580 4.185581 11.333087 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559829 1.535487 0.000000 16 C 5.440850 2.967378 2.521407 1.506383 2.487597 17 C 7.217623 4.773378 4.810857 3.917144 4.684926 18 C 6.661512 4.353960 4.257713 3.669280 4.360461 19 C 10.318111 8.893443 8.893371 8.911163 9.277884 20 C 7.362457 5.317673 5.263315 4.931988 5.495724 21 C 8.331490 6.337368 6.493733 6.138070 6.787768 22 C 9.200984 7.409578 7.556359 7.334691 7.902963 23 C 9.203204 7.604152 7.591237 7.529400 7.943128 24 C 8.334792 6.780076 6.573046 6.590069 6.879355 25 C 7.371533 5.594244 5.324939 5.230487 5.568344 26 C 3.217758 2.512151 1.526222 2.538038 3.004372 27 C 3.596447 3.566522 2.532742 3.629384 3.683212 28 C 4.231153 4.701399 3.806290 4.779449 4.687027 29 C 4.541337 5.062997 4.350544 5.133885 5.128788 30 C 4.241790 4.382731 3.848984 4.427802 4.661913 31 C 3.585083 3.107797 2.563065 3.125046 3.627288 32 H 3.130872 4.459239 5.201462 6.632935 7.612541 33 H 1.080514 2.856853 3.532142 4.814542 5.835179 34 H 4.351479 2.648791 1.924642 2.495955 3.085098 35 H 4.879910 2.752052 2.166737 1.092269 2.154949 36 H 8.142220 5.731501 5.869886 4.953888 5.684903 37 H 8.570716 6.485522 6.781893 6.303520 7.067796 38 H 10.029297 8.262020 8.512839 8.264401 8.883780 39 H 8.587158 7.243833 6.918270 7.065649 7.216546 40 H 6.837666 5.128055 4.621425 4.608453 4.789169 41 H 3.895072 3.805292 2.724305 3.871273 3.833718 42 H 5.364964 6.107472 5.433378 6.185750 6.097077 43 H 4.901131 5.065831 4.698200 5.102194 5.375197 44 H 2.739453 1.090525 2.189892 2.811052 4.229419 45 H 3.310252 1.090397 2.180602 2.759723 4.196316 46 H 6.013989 4.218061 2.779553 2.168796 1.091947 47 H 6.795742 4.716550 3.511108 2.172221 1.092441 48 H 5.800296 4.242883 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614202 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035111 2.503618 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453674 2.420809 23 C 6.316786 5.203122 4.267287 1.435700 2.792614 24 C 5.538078 4.939009 3.764649 2.454370 2.420719 25 C 4.155345 3.756387 2.486704 3.720909 1.399619 26 C 3.866603 6.243156 5.750362 10.265588 6.752706 27 C 4.883017 7.242767 6.558776 10.508377 7.369654 28 C 6.138801 8.536363 7.912793 11.845059 8.751331 29 C 6.585604 8.990812 8.553176 12.888434 9.542916 30 C 5.873503 8.211961 7.955598 12.700155 9.081658 31 C 4.526803 6.845972 6.597998 11.456130 7.748367 32 H 6.799643 7.999882 7.096281 8.866494 7.171576 33 H 5.699179 7.612344 7.191523 11.226175 8.044371 34 H 2.462897 4.205584 3.185708 7.077233 3.780438 35 H 2.119922 4.266238 4.328776 9.791505 5.699084 36 H 3.490189 1.079737 2.208319 6.610871 2.939439 37 H 4.822915 2.753823 2.728976 4.585131 2.160759 38 H 6.860113 5.077919 4.649085 2.674429 3.403840 39 H 6.179636 5.875500 4.633399 2.675656 3.403792 40 H 3.777272 4.022339 2.685850 4.594618 2.150442 41 H 4.905385 7.146768 6.288544 9.751878 6.912502 42 H 7.650970 10.058718 9.631162 13.907534 10.615003 43 H 6.516474 8.769530 8.653838 13.590477 9.854894 44 H 3.359459 5.097862 4.953242 9.791504 6.061272 45 H 2.575750 3.926602 3.505856 8.032545 4.421634 46 H 2.772000 4.808314 4.204381 8.591960 5.104564 47 H 2.697883 4.501975 4.416662 9.466613 5.610867 48 H 3.440268 5.717024 5.413287 10.251224 6.539390 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008371 9.045997 9.003610 7.910640 6.707499 27 C 8.683861 9.587460 9.346246 8.140964 7.064482 28 C 10.067081 10.970987 10.707353 9.482128 8.429806 29 C 10.820953 11.824527 11.687965 10.518372 9.384633 30 C 10.294401 11.398304 11.424177 10.348663 9.125609 31 C 8.937421 10.065566 10.151219 9.126064 7.870818 32 H 7.926444 8.358600 8.084717 7.338395 6.851682 33 H 9.043228 9.999691 10.059173 9.171738 8.125514 34 H 5.098515 5.984119 5.823891 4.714532 3.533820 35 H 6.793271 8.061612 8.386630 7.535243 6.162735 36 H 2.942360 4.261483 5.271873 5.280242 4.280311 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034171 8.660977 7.402983 6.428281 42 H 11.899077 12.891573 12.727154 11.538001 10.426085 43 H 11.020424 12.176490 12.285892 11.256883 10.001142 44 H 6.998486 8.151137 8.472258 7.719744 6.495246 45 H 5.339966 6.428710 6.725895 6.025102 4.851175 46 H 6.463400 7.450184 7.320476 6.160212 4.928922 47 H 6.816524 7.973377 8.115781 7.142556 5.826613 48 H 7.844922 8.947010 8.939297 7.825635 6.543491 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571962 5.508173 6.292221 7.062069 7.112976 33 H 3.039458 3.519043 3.894045 3.885998 3.446285 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038903 4.997524 5.053975 4.097896 36 H 7.296649 8.317842 9.606328 10.030236 9.206804 37 H 8.305362 9.121401 10.489990 11.129280 10.478443 38 H 10.017181 10.603368 11.987677 12.810989 12.339053 39 H 8.138892 8.185053 9.473543 10.602768 10.574521 40 H 5.903070 6.145396 7.489177 8.493107 8.325137 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987474 4.922259 4.980830 4.053181 45 H 3.461189 4.469657 5.690328 6.120460 5.429147 46 H 3.332307 3.678807 4.772524 5.478579 5.250833 47 H 4.011284 4.743909 5.668833 5.992901 5.429109 48 H 2.669413 3.206001 3.958348 4.274015 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987660 4.161771 0.000000 34 H 4.435530 4.999069 4.917504 0.000000 35 H 2.822257 7.126006 4.727875 3.497591 0.000000 36 H 7.843294 8.811880 8.542809 5.245349 5.211420 37 H 9.099599 8.383377 9.217208 5.628646 6.805512 38 H 10.991833 9.103711 10.832843 7.004675 8.928714 39 H 9.428036 7.388105 9.449341 5.000140 8.073205 40 H 7.128116 6.501748 7.550434 2.758990 5.623682 41 H 3.366856 5.163944 4.095528 3.167665 4.521614 42 H 3.386797 7.822878 4.648131 6.929940 6.061525 43 H 2.135387 7.906593 3.970823 6.557121 4.570425 44 H 2.817160 5.159668 2.705665 3.630509 2.567505 45 H 4.112120 4.598776 3.800784 2.535812 3.068474 46 H 4.260271 7.381388 6.168693 2.655951 3.061226 47 H 4.435389 8.581580 6.759712 3.899520 2.514259 48 H 3.079922 7.835946 5.637741 3.749927 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727132 2.458309 0.000000 39 H 6.290729 4.956591 4.301984 0.000000 40 H 4.746270 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794604 10.072376 7.344534 5.464496 42 H 11.094226 12.212376 13.882487 11.581780 9.514921 43 H 9.715151 11.120597 13.085368 11.535284 9.242373 44 H 5.988197 7.000921 8.947569 8.244599 6.076756 45 H 4.832382 5.444002 7.240902 6.600414 4.560053 46 H 5.819334 6.901120 8.477533 6.381318 4.040896 47 H 5.394080 7.007700 8.907840 7.553380 5.155188 48 H 6.714887 8.126434 9.937827 8.086999 5.700752 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469890 5.977608 4.533256 0.000000 45 H 4.538866 7.175538 6.084902 1.772508 0.000000 46 H 3.518096 6.438945 6.085563 4.762005 4.407697 47 H 4.912431 6.912931 6.010020 4.911740 4.850895 48 H 3.563379 5.175715 4.578557 4.426070 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729798 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412500983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987965155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000055 -0.000012 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 2909 1510. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000072 0.000001423 0.000000738 2 9 0.000000374 0.000001520 0.000001008 3 9 -0.000000965 0.000000040 -0.000000429 4 8 -0.000000346 -0.000000159 -0.000000247 5 7 0.000001287 -0.000000409 0.000000147 6 7 0.000001071 -0.000000803 -0.000000066 7 7 0.000001736 -0.000000704 0.000000114 8 7 -0.000000234 0.000000359 0.000000245 9 7 -0.000000004 -0.000002992 -0.000001585 10 6 0.000001514 -0.000001499 -0.000000166 11 6 0.000001359 -0.000000427 0.000000534 12 6 0.000000541 0.000000169 0.000000606 13 6 0.000000055 0.000000578 0.000000204 14 6 -0.000000515 0.000000960 0.000000448 15 6 -0.000001142 0.000001257 0.000000237 16 6 -0.000000223 0.000000566 0.000000247 17 6 0.000000033 0.000000662 0.000000496 18 6 -0.000000026 0.000000150 -0.000000143 19 6 -0.000000626 -0.000002206 -0.000001804 20 6 -0.000000037 -0.000000576 -0.000000295 21 6 0.000000206 -0.000000538 -0.000000251 22 6 0.000000481 -0.000001486 -0.000000603 23 6 -0.000000074 -0.000001728 -0.000001008 24 6 -0.000000374 -0.000001562 -0.000000906 25 6 -0.000000581 -0.000001033 -0.000000873 26 6 -0.000000209 0.000000623 0.000000436 27 6 -0.000000574 0.000000255 -0.000000130 28 6 -0.000000737 0.000000452 0.000000105 29 6 -0.000000510 0.000001017 0.000000326 30 6 -0.000000152 0.000001421 0.000000759 31 6 -0.000000063 0.000001362 0.000000836 32 1 0.000001695 -0.000001796 -0.000000389 33 1 0.000001293 0.000000121 0.000000585 34 1 -0.000000319 -0.000000206 -0.000000334 35 1 -0.000000188 0.000001518 0.000000757 36 1 0.000000313 0.000000781 0.000000618 37 1 0.000000529 -0.000000345 -0.000000012 38 1 0.000000501 -0.000001426 -0.000000668 39 1 -0.000000873 -0.000001907 -0.000001478 40 1 -0.000000795 -0.000000802 -0.000000816 41 1 -0.000000719 -0.000000212 -0.000000410 42 1 -0.000000613 0.000001182 0.000000437 43 1 0.000000070 0.000001870 0.000001103 44 1 0.000001149 0.000000662 0.000000844 45 1 0.000000987 0.000000194 0.000000389 46 1 -0.000001489 0.000000708 -0.000000182 47 1 -0.000001501 0.000001567 0.000000310 48 1 -0.000001377 0.000001397 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002992 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000056 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 20 21 22 23 24 25 26 27 30 31 32 33 34 35 36 37 38 39 40 19 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= -1.16D-10 DEPred=-2.76D-10 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00024 0.00144 0.00246 0.00270 0.00470 Eigenvalues --- 0.00602 0.00764 0.00892 0.01097 0.01442 Eigenvalues --- 0.01484 0.01739 0.01890 0.01917 0.01991 Eigenvalues --- 0.02099 0.02127 0.02153 0.02155 0.02171 Eigenvalues --- 0.02206 0.02209 0.02217 0.02219 0.02235 Eigenvalues --- 0.02245 0.02269 0.02333 0.02343 0.02508 Eigenvalues --- 0.02626 0.03067 0.03443 0.04067 0.04319 Eigenvalues --- 0.04658 0.04943 0.05088 0.05360 0.05550 Eigenvalues --- 0.05649 0.05795 0.06293 0.06653 0.07373 Eigenvalues --- 0.07872 0.08113 0.08640 0.09314 0.11691 Eigenvalues --- 0.12793 0.14243 0.14336 0.14637 0.15320 Eigenvalues --- 0.15361 0.15710 0.15769 0.15802 0.15960 Eigenvalues --- 0.15979 0.16022 0.16049 0.16576 0.17537 Eigenvalues --- 0.18052 0.19063 0.20049 0.20515 0.21387 Eigenvalues --- 0.21736 0.21783 0.22051 0.22431 0.22766 Eigenvalues --- 0.23166 0.23776 0.23955 0.24579 0.24932 Eigenvalues --- 0.25055 0.25459 0.25508 0.25825 0.27678 Eigenvalues --- 0.28131 0.28905 0.29623 0.30503 0.31249 Eigenvalues --- 0.32314 0.32460 0.33089 0.34251 0.34384 Eigenvalues --- 0.34553 0.34758 0.34836 0.35091 0.35467 Eigenvalues --- 0.35499 0.35534 0.35578 0.35589 0.35653 Eigenvalues --- 0.35731 0.35869 0.36035 0.36490 0.36853 Eigenvalues --- 0.37881 0.38589 0.39389 0.41417 0.41712 Eigenvalues --- 0.42277 0.43326 0.44241 0.44424 0.45271 Eigenvalues --- 0.45886 0.46780 0.47000 0.47485 0.47818 Eigenvalues --- 0.48156 0.48426 0.49206 0.49582 0.50763 Eigenvalues --- 0.52859 0.53352 0.53379 0.55118 0.59491 Eigenvalues --- 0.60464 0.65440 1.27193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-1.90412672D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.65617 0.04665 0.02730 0.27463 -0.00475 Iteration 1 RMS(Cart)= 0.00005110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00001 0.00001 2.14497 A41 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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3.10759 D107 -3.13278 0.00000 0.00000 0.00000 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.992546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992104 7.926267 6.673704 2 9 0 -2.014851 10.809337 2.836345 3 9 0 2.403575 9.481250 -0.007289 4 8 0 1.073315 8.394726 4.462045 5 7 0 1.118738 11.163807 5.087808 6 7 0 2.143250 10.900619 5.930138 7 7 0 2.713920 12.533180 4.472647 8 7 0 -0.509865 7.358268 6.485074 9 7 0 3.787440 4.284681 11.983338 10 6 0 3.070943 11.746300 5.522159 11 6 0 1.479652 12.132286 4.227419 12 6 0 -0.105596 10.394850 5.142203 13 6 0 -0.065300 9.168637 4.189082 14 6 0 -1.364287 8.316387 4.369067 15 6 0 -1.369628 7.100448 3.431417 16 6 0 -1.497294 7.857342 5.797626 17 6 0 -2.208369 7.236653 8.038637 18 6 0 -0.889771 7.008710 7.764423 19 6 0 2.997230 4.747654 11.271956 20 6 0 0.110835 6.432134 8.681614 21 6 0 -0.107501 6.402847 10.064222 22 6 0 0.833216 5.848425 10.917181 23 6 0 2.017887 5.320010 10.391882 24 6 0 2.251864 5.352301 9.013028 25 6 0 1.301859 5.905524 8.168699 26 6 0 0.057828 9.654013 2.747346 27 6 0 1.183268 9.331016 1.991473 28 6 0 1.306149 9.807530 0.696408 29 6 0 0.343046 10.607148 0.103598 30 6 0 -0.785386 10.935810 0.846439 31 6 0 -0.906455 10.458272 2.140031 32 1 0 4.037474 11.801899 6.002450 33 1 0 0.820444 12.508995 3.458624 34 1 0 0.916300 7.957402 5.317626 35 1 0 -2.220444 8.952052 4.132472 36 1 0 -2.756610 7.023101 8.943986 37 1 0 -1.010563 6.831313 10.484946 38 1 0 0.658929 5.831111 11.986834 39 1 0 3.171092 4.943719 8.609165 40 1 0 1.477167 5.927293 7.099625 41 1 0 1.959038 8.713500 2.423655 42 1 0 0.474343 10.962684 -0.911092 43 1 0 -1.570789 11.558084 0.434467 44 1 0 -0.944892 11.045776 4.894977 45 1 0 -0.214887 10.059240 6.173895 46 1 0 -0.487723 6.482554 3.612519 47 1 0 -2.263847 6.495546 3.598432 48 1 0 -1.362006 7.422307 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898208 0.000000 3 F 8.727370 5.419645 0.000000 4 O 4.651722 4.243821 4.788014 0.000000 5 N 5.467701 3.874805 5.517411 2.839270 0.000000 6 N 5.980930 5.183598 6.110271 3.095086 1.352188 7 N 7.656828 5.292485 5.429588 4.451798 2.190482 8 N 2.553373 5.242909 7.426033 2.770081 4.368848 9 N 9.349629 12.645363 13.141330 8.990483 10.099143 10 C 7.258047 5.827246 6.012539 4.043192 2.083042 11 C 6.608442 3.987083 5.080785 3.766897 1.344797 12 C 4.095281 3.022257 5.800679 2.419286 1.446806 13 C 4.035221 2.884881 4.878791 1.403529 2.488043 14 C 2.848391 2.997878 5.891195 2.440632 3.845751 15 C 3.718444 3.811336 5.632937 2.950478 5.044451 16 C 1.733990 4.213232 7.179895 2.946283 4.275532 17 C 1.718385 6.313902 9.541759 4.990249 5.932922 18 C 2.539957 6.324281 8.795402 4.084170 5.335092 19 C 8.192656 11.533624 12.246662 7.960996 9.107109 20 C 3.986523 7.605631 9.489510 4.752146 6.026611 21 C 4.705034 8.677404 10.826698 6.061871 6.995362 22 C 6.079276 9.900609 11.619273 6.943347 7.894074 23 C 6.761466 10.172602 11.207472 6.746040 7.943024 24 C 6.292609 9.280922 9.921560 5.599711 7.103867 25 C 4.975593 7.967556 8.991461 4.470753 6.097127 26 C 5.263410 2.374593 3.622208 2.357374 2.980398 27 C 6.428868 3.623148 2.346651 2.644326 3.598691 28 C 7.598829 4.075781 1.343872 4.028679 4.599892 29 C 7.840704 3.615033 2.350685 4.942081 5.074831 30 C 6.919824 2.342499 3.607502 4.794214 4.654770 31 C 5.595996 1.355227 4.064709 3.683675 3.645349 32 H 8.055189 6.902176 6.646202 4.771573 3.124540 33 H 6.773010 3.363773 4.866837 4.242407 2.133717 34 H 4.137093 4.783506 5.734877 0.973614 3.220998 35 H 2.847026 2.274142 6.228902 3.356796 4.117604 36 H 2.454658 7.224201 10.620515 6.052890 6.858125 37 H 4.432944 8.679537 11.347488 6.562174 7.241100 38 H 6.778574 10.754687 12.658053 7.960294 8.731875 39 H 7.115236 9.727535 9.768396 5.788672 7.436506 40 H 4.914436 7.362343 7.999817 3.634301 5.621117 41 H 6.572401 4.511611 2.587768 2.245253 3.715888 42 H 8.874978 4.501432 2.594888 5.985298 6.036762 43 H 7.357874 2.554766 4.505992 5.763637 5.389118 44 H 4.133556 2.332098 6.139397 3.359861 2.075978 45 H 3.537275 3.865457 6.737764 2.713025 2.044067 46 H 4.210354 4.653560 5.518586 2.610543 5.164429 47 H 3.469095 4.387661 6.610634 3.935653 5.954224 48 H 4.613176 3.478433 4.914735 3.343572 5.238676 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460407 6.420465 0.000000 9 N 9.116756 11.207170 7.625265 0.000000 10 C 1.319938 1.359456 5.744929 9.896260 0.000000 11 C 2.203773 1.320709 5.643264 11.272314 2.087473 12 C 2.435971 3.601449 3.344782 9.964488 3.472921 13 C 3.302837 4.373171 2.957475 9.972315 4.272875 14 C 4.627960 5.867184 2.474978 10.038529 5.724088 15 C 5.746757 6.875616 3.182842 10.375897 6.758240 16 C 4.746857 6.430657 1.302565 8.885682 6.005719 17 C 6.066878 8.062159 2.305051 7.760446 7.385168 18 C 5.264103 7.371713 1.379584 6.862644 6.569609 19 C 8.192880 10.340468 6.482997 1.159672 9.057960 20 C 5.627494 7.855839 2.463286 5.387983 6.854542 21 C 6.510490 8.763966 3.726261 4.831170 7.699696 22 C 7.218827 9.473913 4.871043 3.508479 8.300519 23 C 7.146053 9.356902 5.080076 2.595372 8.131441 24 C 6.348216 8.508441 4.247540 3.510064 7.330776 25 C 5.538057 7.718843 2.868344 4.832879 6.651954 26 C 4.004145 4.280315 4.423046 11.315621 4.599577 27 C 4.347218 4.330471 5.191425 11.492806 4.675752 28 C 5.411794 4.865282 6.542588 12.808336 5.491921 29 C 6.105360 5.330969 7.211513 13.891208 6.172511 30 C 5.867038 5.286409 6.683481 13.754227 6.114779 31 C 4.884801 4.780528 5.352262 12.531423 5.377499 32 H 2.098956 2.151015 6.376290 9.609480 1.080719 33 H 3.231883 2.148041 6.120385 12.211190 3.147162 34 H 3.247015 4.988303 1.938000 8.134128 4.363492 35 H 5.105913 6.106402 3.316771 10.932297 6.143112 36 H 6.937367 8.959941 3.347604 7.717590 8.244870 37 H 6.874014 9.084646 4.065384 5.634833 8.089811 38 H 8.036585 10.276367 5.828177 3.489848 9.088415 39 H 6.611982 8.655617 4.887868 3.492744 7.470927 40 H 5.152217 7.215837 2.524610 5.646786 6.236133 41 H 4.136768 4.399792 4.942395 10.693224 4.476040 42 H 7.042126 6.038776 8.286360 14.894250 6.981626 43 H 6.665489 5.967952 7.441362 14.662518 6.889536 44 H 3.260254 3.972108 4.039230 10.878982 4.124442 45 H 2.515581 4.194346 2.734793 9.116676 3.750681 46 H 5.640273 6.899305 3.003155 9.652889 6.634594 47 H 6.653122 7.873719 3.486180 10.574150 7.728591 48 H 6.077388 6.861587 4.185580 11.333075 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342388 1.553597 0.000000 14 C 4.761211 2.549912 1.563998 0.000000 15 C 5.837072 3.921435 2.559830 1.535488 0.000000 16 C 5.440854 2.967381 2.521411 1.506384 2.487595 17 C 7.217624 4.773383 4.810861 3.917147 4.684923 18 C 6.661501 4.353954 4.257711 3.669281 4.360460 19 C 10.318010 8.893381 8.893329 8.911148 9.277884 20 C 7.362421 5.317648 5.263299 4.931982 5.495723 21 C 8.331494 6.337377 6.493739 6.138072 6.787761 22 C 9.200962 7.409570 7.556353 7.334688 7.902958 23 C 9.203119 7.604098 7.591201 7.529387 7.943128 24 C 8.334660 6.779985 6.572985 6.590047 6.879360 25 C 7.371422 5.594162 5.324884 5.230467 5.568350 26 C 3.217769 2.512149 1.526222 2.538038 3.004377 27 C 3.596444 3.566513 2.532740 3.629389 3.683226 28 C 4.231150 4.701390 3.806288 4.779452 4.687041 29 C 4.541345 5.062993 4.350544 5.133887 5.128799 30 C 4.241813 4.382732 3.848984 4.427800 4.661915 31 C 3.585110 3.107802 2.563066 3.125042 3.627285 32 H 3.130870 4.459242 5.201455 6.632929 7.612529 33 H 1.080514 2.856851 3.532153 4.814553 5.835199 34 H 4.351502 2.648811 1.924641 2.495939 3.085064 35 H 4.879919 2.752055 2.166739 1.092270 2.154949 36 H 8.142217 5.731503 5.869889 4.953891 5.684903 37 H 8.570771 6.485573 6.781925 6.303533 7.067787 38 H 10.029303 8.262033 8.512845 8.264404 8.883772 39 H 8.586977 7.243711 6.918187 7.065619 7.216556 40 H 6.837507 5.127933 4.621339 4.608424 4.789183 41 H 3.895058 3.805280 2.724303 3.871281 3.833737 42 H 5.364971 6.107467 5.433378 6.185753 6.097089 43 H 4.901161 5.065835 4.698200 5.102189 5.375193 44 H 2.739443 1.090525 2.189891 2.811057 4.229424 45 H 3.310250 1.090398 2.180604 2.759721 4.196315 46 H 6.013995 4.218058 2.779552 2.168795 1.091947 47 H 6.795752 4.716551 3.511110 2.172222 1.092441 48 H 5.800314 4.242889 2.824225 2.173792 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226556 1.365962 0.000000 19 C 7.735580 6.614206 5.702976 0.000000 20 C 3.596482 2.537593 1.474751 4.228312 0.000000 21 C 4.717088 3.035106 2.503615 3.719899 1.400048 22 C 5.973012 4.411851 3.775557 2.453675 2.420808 23 C 6.316782 5.203126 4.267285 1.435700 2.792612 24 C 5.538071 4.939018 3.764648 2.454368 2.420719 25 C 4.155338 3.756397 2.486704 3.720907 1.399620 26 C 3.866606 6.243159 5.750360 10.265545 6.752692 27 C 4.883024 7.242772 6.558777 10.508332 7.369641 28 C 6.138807 8.536368 7.912793 11.845012 8.751319 29 C 6.585608 8.990817 8.553177 12.888389 9.542904 30 C 5.873502 8.211963 7.955596 12.700112 9.081644 31 C 4.526801 6.845974 6.597995 11.456088 7.748353 32 H 6.799642 7.999880 7.096263 8.866350 7.171525 33 H 5.699185 7.612346 7.191514 11.226084 8.044340 34 H 2.462894 4.205584 3.185706 7.077203 3.780427 35 H 2.119923 4.266247 4.328780 9.791492 5.699083 36 H 3.490189 1.079737 2.208318 6.610884 2.939443 37 H 4.822925 2.753809 2.728975 4.585131 2.160760 38 H 6.860117 5.077914 4.649082 2.674431 3.403839 39 H 6.179626 5.875513 4.633399 2.675654 3.403792 40 H 3.777262 4.022355 2.685854 4.594615 2.150445 41 H 4.905397 7.146774 6.288547 9.751831 6.912491 42 H 7.650974 10.058723 9.631163 13.907488 10.614991 43 H 6.516469 8.769531 8.653835 13.590435 9.854880 44 H 3.359470 5.097881 4.953248 9.791452 6.061260 45 H 2.575752 3.926605 3.505849 8.032488 4.421611 46 H 2.771997 4.808306 4.204377 8.591958 5.104560 47 H 2.697879 4.501971 4.416662 9.466627 5.610871 48 H 3.440269 5.717025 5.413288 10.251219 6.539388 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788416 2.425799 1.398938 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008376 9.045990 9.003574 7.910581 6.707447 27 C 8.683866 9.587453 9.346210 8.140903 7.064431 28 C 10.067085 10.970980 10.707317 9.482068 8.429757 29 C 10.820959 11.824521 11.687930 10.518315 9.384585 30 C 10.294406 11.398298 11.424142 10.348605 9.125560 31 C 8.937426 10.065561 10.151185 9.126007 7.870769 32 H 7.926447 8.358571 8.084598 7.338207 6.851529 33 H 9.043232 9.999672 10.059098 9.171621 8.125417 34 H 5.098527 5.984121 5.823865 4.714475 3.533762 35 H 6.793278 8.061614 8.386620 7.535222 6.162717 36 H 2.942349 4.261480 5.271883 5.280261 4.280329 37 H 1.084487 2.133639 3.385883 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156283 1.083986 2.147816 40 H 3.395020 3.872290 3.391184 2.142868 1.083571 41 H 8.245482 9.034164 8.660940 7.402922 6.428231 42 H 11.899083 12.891567 12.727118 11.537944 10.426038 43 H 11.020429 12.176484 12.285857 11.256826 10.001094 44 H 6.998507 8.151139 8.472215 7.719667 6.495178 45 H 5.339979 6.428705 6.725845 6.025015 4.851094 46 H 6.463388 7.450173 7.320474 6.160219 4.928929 47 H 6.816514 7.973372 8.115793 7.142584 5.826639 48 H 7.844917 8.947005 8.939293 7.825633 6.543490 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824751 2.428694 1.385056 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379016 2.720869 2.393841 1.384225 32 H 5.571956 5.508148 6.292196 7.062059 7.112984 33 H 3.039478 3.519052 3.894055 3.886018 3.446319 34 H 3.197155 3.608515 4.993056 5.876722 5.635438 35 H 2.757145 4.038904 4.997523 5.053974 4.097889 36 H 7.296651 8.317846 9.606332 10.030241 9.206806 37 H 8.305393 9.121430 10.490019 11.129311 10.478473 38 H 10.017188 10.603373 11.987683 12.810996 12.339060 39 H 8.138809 8.184966 9.473458 10.602686 10.574440 40 H 5.902990 6.145317 7.489104 8.493036 8.325065 41 H 2.145679 1.081631 2.146287 3.402939 3.867574 42 H 3.907720 3.404380 2.147170 1.083163 2.162535 43 H 3.409882 3.868971 3.377844 2.162527 1.083423 44 H 2.748595 3.987457 4.922238 4.980813 4.053171 45 H 3.461188 4.469654 5.690324 6.120458 5.429147 46 H 3.332312 3.678823 4.772541 5.478593 5.250837 47 H 4.011289 4.743923 5.668849 5.992915 5.429111 48 H 2.669422 3.206018 3.958367 4.274031 3.879760 31 32 33 34 35 31 C 0.000000 32 H 6.416077 0.000000 33 H 2.987697 4.161769 0.000000 34 H 4.435526 4.999086 4.917528 0.000000 35 H 2.822249 7.126008 4.727887 3.497582 0.000000 36 H 7.843295 8.811874 8.542807 5.245348 5.211430 37 H 9.099630 8.383446 9.217259 5.628683 6.805532 38 H 10.991841 9.103720 10.832848 7.004691 8.928722 39 H 9.427957 7.387842 9.449181 5.000060 8.073177 40 H 7.128042 6.501535 7.550296 2.758883 5.623654 41 H 3.366856 5.163902 4.095527 3.167658 4.521618 42 H 3.386797 7.822867 4.648149 6.929934 6.061523 43 H 2.135387 7.906611 3.970863 6.557116 4.570416 44 H 2.817156 5.159670 2.705648 3.630527 2.567514 45 H 4.112123 4.598786 3.800778 2.535844 3.068474 46 H 4.260270 7.381369 6.168710 2.655908 3.061224 47 H 4.435386 8.581569 6.759732 3.899485 2.514260 48 H 3.079924 7.835939 5.637771 3.749897 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336669 0.000000 38 H 4.727121 2.458308 0.000000 39 H 6.290755 4.956592 4.301985 0.000000 40 H 4.746297 4.297260 4.956166 2.472956 0.000000 41 H 8.222500 8.794633 10.072381 7.344445 5.464416 42 H 11.094231 12.212406 13.882494 11.581697 9.514852 43 H 9.715151 11.120627 13.085376 11.535205 9.242304 44 H 5.988215 7.000983 8.947593 8.244491 6.076653 45 H 4.832380 5.444058 7.240917 6.600299 4.559935 46 H 5.819328 6.901104 8.477519 6.381333 4.040917 47 H 5.394079 7.007677 8.907827 7.553422 5.155235 48 H 6.714890 8.126431 9.937821 8.086999 5.700756 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469873 5.977590 4.533250 0.000000 45 H 4.538863 7.175535 6.084903 1.772511 0.000000 46 H 3.518118 6.438960 6.085562 4.762006 4.407694 47 H 4.912451 6.912946 6.010017 4.911748 4.850893 48 H 3.563399 5.175732 4.578558 4.426078 4.754461 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321906 0.0729806 0.0655228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5436592446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5012056236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000008 -0.000014 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000749 0.000001445 0.000000609 2 9 0.000001044 0.000001641 0.000000911 3 9 -0.000000809 0.000000021 -0.000000506 4 8 -0.000001704 -0.000001898 0.000001766 5 7 0.000000674 -0.000000413 0.000000000 6 7 0.000000357 0.000000554 -0.000000789 7 7 0.000002532 0.000000311 0.000001164 8 7 -0.000000069 0.000000766 -0.000000442 9 7 0.000002835 -0.000004943 0.000001537 10 6 0.000002837 -0.000002575 0.000000172 11 6 0.000000090 -0.000001706 -0.000000126 12 6 0.000001918 0.000000790 0.000001314 13 6 -0.000000526 0.000000339 0.000000154 14 6 -0.000002228 0.000000542 0.000000009 15 6 -0.000001061 0.000000959 0.000000044 16 6 0.000002052 0.000000280 0.000001186 17 6 -0.000000567 0.000001288 0.000000706 18 6 0.000000577 0.000000200 -0.000002028 19 6 -0.000003147 -0.000000115 -0.000004884 20 6 0.000000537 -0.000000552 -0.000000987 21 6 -0.000000042 -0.000000833 0.000000473 22 6 0.000000398 -0.000001170 0.000000047 23 6 0.000000145 -0.000002218 -0.000001263 24 6 -0.000000375 -0.000002148 -0.000000600 25 6 -0.000000629 -0.000000255 -0.000000915 26 6 -0.000000395 0.000000799 -0.000000412 27 6 -0.000000907 0.000000862 -0.000000352 28 6 -0.000000319 0.000000429 -0.000000142 29 6 -0.000000553 0.000000504 0.000000713 30 6 -0.000000363 0.000001721 0.000000399 31 6 -0.000000444 0.000001323 0.000001680 32 1 0.000001566 -0.000001885 -0.000000393 33 1 0.000000961 0.000000062 0.000000426 34 1 0.000000464 0.000001193 -0.000001005 35 1 0.000000545 0.000001331 0.000001016 36 1 -0.000000173 0.000000579 0.000000689 37 1 0.000000861 -0.000000510 -0.000000170 38 1 0.000000657 -0.000001382 -0.000000960 39 1 -0.000001199 -0.000001847 -0.000001249 40 1 -0.000001282 -0.000001073 -0.000000352 41 1 -0.000000750 -0.000000279 -0.000000478 42 1 -0.000000492 0.000001220 0.000000220 43 1 0.000000112 0.000001921 0.000001193 44 1 0.000000932 0.000000559 0.000001071 45 1 0.000000802 0.000000117 -0.000000127 46 1 -0.000001433 0.000000533 -0.000000305 47 1 -0.000001315 0.000001901 0.000000305 48 1 -0.000001364 0.000001612 0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004943 RMS 0.000001239 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 0.000004919 RMS 0.000000494 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 2.22D-10 DEPred=-7.99D-12 R=-2.78D+01 Trust test=-2.78D+01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00094 0.00250 0.00346 0.00412 0.00520 Eigenvalues --- 0.00724 0.00839 0.00881 0.01170 0.01523 Eigenvalues --- 0.01620 0.01815 0.01857 0.01922 0.01988 Eigenvalues --- 0.02117 0.02136 0.02155 0.02163 0.02191 Eigenvalues --- 0.02209 0.02216 0.02219 0.02223 0.02242 Eigenvalues --- 0.02254 0.02287 0.02297 0.02349 0.02440 Eigenvalues --- 0.02607 0.02893 0.03277 0.04140 0.04433 Eigenvalues --- 0.04790 0.04930 0.05064 0.05285 0.05508 Eigenvalues --- 0.05598 0.05769 0.06223 0.06548 0.07293 Eigenvalues --- 0.07578 0.08160 0.08394 0.09093 0.11645 Eigenvalues --- 0.12558 0.13553 0.14334 0.14833 0.15237 Eigenvalues --- 0.15494 0.15653 0.15787 0.15922 0.15956 Eigenvalues --- 0.15973 0.16009 0.16046 0.16514 0.17687 Eigenvalues --- 0.18298 0.18800 0.19779 0.20327 0.20966 Eigenvalues --- 0.21702 0.21793 0.22194 0.22460 0.22614 Eigenvalues --- 0.23024 0.23306 0.23905 0.24358 0.24533 Eigenvalues --- 0.24929 0.25050 0.25618 0.26077 0.27711 Eigenvalues --- 0.28179 0.29070 0.29679 0.30107 0.31477 Eigenvalues --- 0.31983 0.32427 0.33913 0.34006 0.34328 Eigenvalues --- 0.34471 0.34670 0.34762 0.35263 0.35395 Eigenvalues --- 0.35500 0.35528 0.35550 0.35598 0.35617 Eigenvalues --- 0.35675 0.35882 0.36304 0.36375 0.36696 Eigenvalues --- 0.37677 0.38280 0.39110 0.41266 0.42208 Eigenvalues --- 0.42227 0.43258 0.43958 0.44243 0.45171 Eigenvalues --- 0.45923 0.46897 0.47070 0.47698 0.47790 Eigenvalues --- 0.48342 0.48802 0.48943 0.49729 0.50078 Eigenvalues --- 0.52152 0.52672 0.53225 0.55160 0.59035 Eigenvalues --- 0.59659 0.66773 1.28318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-1.14294909D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02656 0.45936 0.01689 0.01741 0.47979 Iteration 1 RMS(Cart)= 0.00004846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19146 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.157827D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992081 7.926260 6.673703 2 9 0 -2.014843 10.809343 2.836343 3 9 0 2.403576 9.481240 -0.007296 4 8 0 1.073325 8.394748 4.462056 5 7 0 1.118717 11.163841 5.087789 6 7 0 2.143225 10.900687 5.930132 7 7 0 2.713878 12.533237 4.472625 8 7 0 -0.509835 7.358276 6.485081 9 7 0 3.787385 4.284582 11.983368 10 6 0 3.070908 11.746376 5.522150 11 6 0 1.479619 12.132313 4.227389 12 6 0 -0.105604 10.394866 5.142196 13 6 0 -0.065295 9.168648 4.189081 14 6 0 -1.364273 8.316385 4.369070 15 6 0 -1.369606 7.100449 3.431419 16 6 0 -1.497266 7.857342 5.797630 17 6 0 -2.208346 7.236654 8.038639 18 6 0 -0.889746 7.008715 7.764427 19 6 0 2.997200 4.747580 11.271971 20 6 0 0.110852 6.432130 8.681622 21 6 0 -0.107465 6.402896 10.064235 22 6 0 0.833239 5.848452 10.917196 23 6 0 2.017875 5.319960 10.391894 24 6 0 2.251831 5.352197 9.013035 25 6 0 1.301841 5.905446 8.168705 26 6 0 0.057832 9.654017 2.747342 27 6 0 1.183271 9.331018 1.991469 28 6 0 1.306151 9.807523 0.696401 29 6 0 0.343044 10.607135 0.103589 30 6 0 -0.785387 10.935802 0.846431 31 6 0 -0.906452 10.458273 2.140027 32 1 0 4.037433 11.802000 6.002450 33 1 0 0.820410 12.508997 3.458582 34 1 0 0.916331 7.957462 5.317657 35 1 0 -2.220435 8.952045 4.132480 36 1 0 -2.756589 7.023091 8.943986 37 1 0 -1.010499 6.831419 10.484957 38 1 0 0.658970 5.831181 11.986852 39 1 0 3.171029 4.943553 8.609170 40 1 0 1.477128 5.927171 7.099627 41 1 0 1.959042 8.713504 2.423653 42 1 0 0.474338 10.962666 -0.911104 43 1 0 -1.570789 11.558077 0.434457 44 1 0 -0.944914 11.045777 4.894975 45 1 0 -0.214883 10.059258 6.173890 46 1 0 -0.487697 6.482558 3.612517 47 1 0 -2.263822 6.495543 3.598431 48 1 0 -1.361988 7.422314 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898214 0.000000 3 F 8.727361 5.419646 0.000000 4 O 4.651709 4.243819 4.788020 0.000000 5 N 5.467697 3.874775 5.517418 2.839275 0.000000 6 N 5.980927 5.183572 6.110292 3.095104 1.352187 7 N 7.656824 5.292451 5.429610 4.451810 2.190482 8 N 2.553376 5.242920 7.426028 2.770073 4.368859 9 N 9.349626 12.645411 13.141392 8.990535 10.099257 10 C 7.258044 5.827217 6.012565 4.043209 2.083043 11 C 6.608437 3.987045 5.080791 3.766900 1.344796 12 C 4.095275 3.022242 5.800687 2.419285 1.446805 13 C 4.035214 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997889 5.891193 2.440629 3.845751 15 C 3.718441 3.811344 5.632923 2.950481 5.044450 16 C 1.733991 4.213244 7.179887 2.946270 4.275533 17 C 1.718385 6.313909 9.541754 4.990240 5.932930 18 C 2.539956 6.324289 8.795398 4.084163 5.335108 19 C 8.192652 11.533663 12.246705 7.961035 9.107207 20 C 3.986522 7.605647 9.489518 4.752154 6.026651 21 C 4.705035 8.677402 10.826692 6.061861 6.995365 22 C 6.079276 9.900617 11.619279 6.943350 7.894102 23 C 6.761464 10.172635 11.207505 6.746071 7.943108 24 C 6.292606 9.280975 9.921613 5.599769 7.103993 25 C 4.975589 7.967603 8.991502 4.470804 6.097237 26 C 5.263404 2.374592 3.622209 2.357377 2.980392 27 C 6.428859 3.623147 2.346651 2.644331 3.598695 28 C 7.598822 4.075782 1.343872 4.028684 4.599894 29 C 7.840698 3.615033 2.350686 4.942085 5.074825 30 C 6.919823 2.342500 3.607504 4.794216 4.654753 31 C 5.595995 1.355226 4.064711 3.683676 3.645330 32 H 8.055185 6.902148 6.646236 4.771594 3.124541 33 H 6.773003 3.363728 4.866831 4.242402 2.133717 34 H 4.137091 4.783506 5.734886 0.973612 3.220973 35 H 2.847014 2.274159 6.228906 3.356793 4.117596 36 H 2.454660 7.224209 10.620511 6.052883 6.858138 37 H 4.432945 8.679511 11.347460 6.562139 7.241054 38 H 6.778575 10.754683 12.658048 7.960285 8.731879 39 H 7.115230 9.727606 9.768473 5.788753 7.436673 40 H 4.914427 7.362409 7.999879 3.634388 5.621269 41 H 6.572390 4.511610 2.587767 2.245259 3.715901 42 H 8.874972 4.501432 2.594889 5.985302 6.036756 43 H 7.357877 2.554768 4.505993 5.763639 5.389096 44 H 4.133540 2.332085 6.139415 3.359860 2.075979 45 H 3.537276 3.865450 6.737766 2.713015 2.044066 46 H 4.210353 4.653568 5.518568 2.610551 5.164437 47 H 3.469094 4.387669 6.610617 3.935655 5.954223 48 H 4.613169 3.478434 4.914719 3.343575 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460423 6.420477 0.000000 9 N 9.116895 11.207318 7.625277 0.000000 10 C 1.319937 1.359457 5.744943 9.896415 0.000000 11 C 2.203772 1.320711 5.643273 11.272438 2.087475 12 C 2.435967 3.601450 3.344790 9.964565 3.472920 13 C 3.302845 4.373175 2.957478 9.972369 4.272882 14 C 4.627967 5.867187 2.474982 10.038552 5.724094 15 C 5.746770 6.875619 3.182850 10.375909 6.758251 16 C 4.746861 6.430659 1.302565 8.885691 6.005722 17 C 6.066887 8.062167 2.305054 7.760438 7.385177 18 C 5.264123 7.371730 1.379584 6.862646 6.569628 19 C 8.193000 10.340591 6.483004 1.159674 9.058092 20 C 5.627543 7.855884 2.463289 5.387985 6.854590 21 C 6.510494 8.763969 3.726258 4.831167 7.699699 22 C 7.218861 9.473946 4.871044 3.508473 8.300554 23 C 7.146156 9.357004 5.080082 2.595373 8.131550 24 C 6.348373 8.508593 4.247553 3.510071 7.330941 25 C 5.538192 7.718968 2.868357 4.832885 6.652091 26 C 4.004148 4.280315 4.423049 11.315677 4.599581 27 C 4.347234 4.330485 5.191422 11.492865 4.675771 28 C 5.411806 4.865294 6.542586 12.808396 5.491937 29 C 6.105362 5.330967 7.211513 13.891267 6.172513 30 C 5.867028 5.286392 6.683487 13.754284 6.114768 31 C 4.884788 4.780510 5.352269 12.531477 5.377486 32 H 2.098956 2.151015 6.376305 9.609655 1.080719 33 H 3.231882 2.148044 6.120390 12.211302 3.147164 34 H 3.246994 4.988283 1.938002 8.134168 4.363472 35 H 5.105908 6.106397 3.316773 10.932316 6.143109 36 H 6.937380 8.959955 3.347606 7.717569 8.244884 37 H 6.873962 9.084594 4.065373 5.634829 8.089756 38 H 8.036589 10.276372 5.828174 3.489837 9.088419 39 H 6.612191 8.655824 4.887884 3.492756 7.471152 40 H 5.152404 7.216010 2.524629 5.646797 6.236322 41 H 4.136798 4.399821 4.942388 10.693285 4.476074 42 H 7.042127 6.038773 8.286361 14.894310 6.981628 43 H 6.665471 5.967924 7.441370 14.662574 6.889515 44 H 3.260246 3.972113 4.039231 10.879049 4.124441 45 H 2.515570 4.194343 2.734802 9.116746 3.750674 46 H 5.640298 6.899318 3.003164 9.652905 6.634617 47 H 6.653134 7.873720 3.486191 10.574148 7.728602 48 H 6.077393 6.861581 4.185585 11.333093 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761208 2.549912 1.563998 0.000000 15 C 5.837064 3.921434 2.559830 1.535487 0.000000 16 C 5.440853 2.967380 2.521407 1.506383 2.487597 17 C 7.217631 4.773385 4.810859 3.917144 4.684925 18 C 6.661515 4.353962 4.257713 3.669281 4.360463 19 C 10.318114 8.893445 8.893371 8.911164 9.277890 20 C 7.362459 5.317675 5.263315 4.931989 5.495729 21 C 8.331496 6.337373 6.493735 6.138070 6.787771 22 C 9.200991 7.409584 7.556362 7.334692 7.902967 23 C 9.203206 7.604154 7.591237 7.529401 7.943134 24 C 8.334789 6.780074 6.573044 6.590070 6.879363 25 C 7.371530 5.594242 5.324937 5.230489 5.568351 26 C 3.217759 2.512149 1.526222 2.538039 3.004372 27 C 3.596445 3.566519 2.532742 3.629387 3.683215 28 C 4.231149 4.701396 3.806290 4.779451 4.687029 29 C 4.541333 5.062994 4.350544 5.133887 5.128788 30 C 4.241788 4.382729 3.848984 4.427803 4.661911 31 C 3.585083 3.107796 2.563064 3.125047 3.627284 32 H 3.130872 4.459240 5.201464 6.632938 7.612546 33 H 1.080514 2.856853 3.532143 4.814543 5.835178 34 H 4.351478 2.648788 1.924642 2.495956 3.085105 35 H 4.879910 2.752049 2.166737 1.092269 2.154949 36 H 8.142229 5.731509 5.869889 4.953888 5.684901 37 H 8.570725 6.485529 6.781896 6.303519 7.067796 38 H 10.029308 8.262028 8.512842 8.264403 8.883783 39 H 8.587150 7.243828 6.918267 7.065650 7.216555 40 H 6.837656 5.128048 4.621420 4.608453 4.789178 41 H 3.895070 3.805289 2.724305 3.871276 3.833724 42 H 5.364959 6.107469 5.433378 6.185753 6.097078 43 H 4.901129 5.065830 4.698200 5.102195 5.375193 44 H 2.739451 1.090524 2.189892 2.811052 4.229418 45 H 3.310251 1.090397 2.180602 2.759724 4.196318 46 H 6.013995 4.218064 2.779556 2.168797 1.091947 47 H 6.795743 4.716549 3.511108 2.172220 1.092441 48 H 5.800295 4.242880 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614199 5.702977 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717084 3.035110 2.503617 3.719897 1.400048 22 C 5.973010 4.411852 3.775559 2.453672 2.420809 23 C 6.316786 5.203120 4.267287 1.435699 2.792613 24 C 5.538078 4.939008 3.764649 2.454369 2.420719 25 C 4.155345 3.756386 2.486704 3.720908 1.399619 26 C 3.866604 6.243158 5.750361 10.265588 6.752706 27 C 4.883018 7.242768 6.558775 10.508375 7.369652 28 C 6.138802 8.536364 7.912792 11.845056 8.751330 29 C 6.585606 8.990815 8.553177 12.888432 9.542915 30 C 5.873505 8.211965 7.955600 12.700155 9.081659 31 C 4.526805 6.845976 6.598000 11.456130 7.748368 32 H 6.799645 7.999888 7.096283 8.866498 7.171576 33 H 5.699181 7.612351 7.191525 11.226177 8.044373 34 H 2.462895 4.205582 3.185705 7.077232 3.780436 35 H 2.119923 4.266239 4.328776 9.791505 5.699084 36 H 3.490190 1.079737 2.208318 6.610866 2.939437 37 H 4.822914 2.753820 2.728975 4.585130 2.160759 38 H 6.860113 5.077917 4.649084 2.674428 3.403839 39 H 6.179636 5.875499 4.633399 2.675655 3.403791 40 H 3.777271 4.022338 2.685850 4.594618 2.150442 41 H 4.905385 7.146767 6.288542 9.751875 6.912500 42 H 7.650972 10.058721 9.631162 13.907532 10.615002 43 H 6.516477 8.769536 8.653841 13.590478 9.854896 44 H 3.359464 5.097872 4.953247 9.791507 6.061276 45 H 2.575755 3.926612 3.505861 8.032548 4.421638 46 H 2.771999 4.808311 4.204384 8.591967 5.104570 47 H 2.697884 4.501974 4.416668 9.466622 5.610876 48 H 3.440268 5.717023 5.413289 10.251229 6.539394 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008372 9.045999 9.003609 7.910638 6.707496 27 C 8.683861 9.587460 9.346244 8.140960 7.064477 28 C 10.067080 10.970987 10.707350 9.482123 8.429801 29 C 10.820954 11.824528 11.687964 10.518369 9.384629 30 C 10.294403 11.398307 11.424177 10.348660 9.125607 31 C 8.937423 10.065569 10.151219 9.126062 7.870816 32 H 7.926449 8.358608 8.084719 7.338389 6.851677 33 H 9.043234 9.999697 10.059174 9.171734 8.125510 34 H 5.098513 5.984118 5.823890 4.714529 3.533817 35 H 6.793270 8.061612 8.386630 7.535243 6.162735 36 H 2.942356 4.261479 5.271868 5.280239 4.280309 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245475 9.034171 8.660974 7.402977 6.428276 42 H 11.899079 12.891574 12.727152 11.537998 10.426081 43 H 11.020428 12.176493 12.285892 11.256881 10.001141 44 H 6.998493 8.151145 8.472261 7.719744 6.495245 45 H 5.339973 6.428717 6.725899 6.025102 4.851175 46 H 6.463404 7.450189 7.320483 6.160222 4.928930 47 H 6.816530 7.973384 8.115791 7.142570 5.826626 48 H 7.844924 8.947014 8.939302 7.825642 6.543497 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571963 5.508172 6.292217 7.062066 7.112975 33 H 3.039458 3.519040 3.894041 3.885993 3.446282 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757150 4.038907 4.997528 5.053980 4.097899 36 H 7.296652 8.317843 9.606330 10.030240 9.206810 37 H 8.305364 9.121402 10.489991 11.129282 10.478446 38 H 10.017184 10.603369 11.987679 12.810991 12.339057 39 H 8.138887 8.185047 9.473536 10.602762 10.574516 40 H 5.903063 6.145388 7.489170 8.493100 8.325132 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987470 4.922255 4.980826 4.053178 45 H 3.461188 4.469654 5.690325 6.120458 5.429145 46 H 3.332308 3.678811 4.772527 5.478580 5.250832 47 H 4.011282 4.743911 5.668835 5.992901 5.429105 48 H 2.669411 3.206004 3.958351 4.274014 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987659 4.161772 0.000000 34 H 4.435530 4.999069 4.917503 0.000000 35 H 2.822259 7.126005 4.727874 3.497591 0.000000 36 H 7.843299 8.811886 8.542818 5.245346 5.211421 37 H 9.099602 8.383386 9.217216 5.628645 6.805510 38 H 10.991838 9.103723 10.832852 7.004675 8.928714 39 H 9.428033 7.388094 9.449334 5.000137 8.073206 40 H 7.128111 6.501736 7.550425 2.758984 5.623681 41 H 3.366856 5.163943 4.095526 3.167666 4.521618 42 H 3.386797 7.822874 4.648126 6.929940 6.061530 43 H 2.135388 7.906592 3.970820 6.557121 4.570429 44 H 2.817158 5.159666 2.705662 3.630507 2.567502 45 H 4.112120 4.598775 3.800782 2.535809 3.068471 46 H 4.260269 7.381398 6.168696 2.655963 3.061226 47 H 4.435384 8.581585 6.759710 3.899528 2.514258 48 H 3.079916 7.835949 5.637737 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727127 2.458310 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746268 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794604 10.072376 7.344526 5.464488 42 H 11.094230 12.212378 13.882490 11.581774 9.514915 43 H 9.715158 11.120601 13.085373 11.535280 9.242369 44 H 5.988210 7.000930 8.947579 8.244596 6.076751 45 H 4.832392 5.444011 7.240911 6.600412 4.560048 46 H 5.819331 6.901121 8.477537 6.381329 4.040907 47 H 5.394079 7.007702 8.907845 7.553396 5.155204 48 H 6.714886 8.126434 9.937830 8.087007 5.700759 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469887 5.977604 4.533254 0.000000 45 H 4.538864 7.175536 6.084901 1.772508 0.000000 46 H 3.518103 6.438946 6.085560 4.762007 4.407703 47 H 4.912437 6.912931 6.010015 4.911738 4.850898 48 H 3.563384 5.175715 4.578551 4.426066 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412291027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987755194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000014 0.000011 -0.000020 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000080 0.000001290 0.000000824 2 9 0.000000338 0.000001622 0.000001074 3 9 -0.000001071 0.000000076 -0.000000402 4 8 -0.000000354 -0.000000115 -0.000000360 5 7 0.000000962 -0.000000101 0.000000553 6 7 0.000001232 -0.000000997 -0.000000046 7 7 0.000001673 -0.000000857 0.000000198 8 7 -0.000000458 0.000000317 -0.000000231 9 7 -0.000000211 -0.000002735 -0.000001916 10 6 0.000001489 -0.000001192 -0.000000285 11 6 0.000001298 -0.000000613 0.000000351 12 6 0.000001295 0.000000492 0.000000423 13 6 -0.000000336 0.000000325 0.000000356 14 6 -0.000000222 0.000001036 0.000000365 15 6 -0.000001313 0.000001116 0.000000187 16 6 0.000000001 0.000000803 0.000000585 17 6 0.000000103 0.000000797 0.000000414 18 6 -0.000000047 0.000000080 0.000000095 19 6 -0.000000026 -0.000002690 -0.000001029 20 6 -0.000000104 -0.000000441 -0.000000452 21 6 0.000000299 -0.000000887 -0.000000231 22 6 -0.000000042 -0.000001057 -0.000000679 23 6 -0.000000005 -0.000001750 -0.000001143 24 6 -0.000000698 -0.000001534 -0.000001367 25 6 -0.000000377 -0.000000872 -0.000000768 26 6 -0.000000039 0.000000584 0.000000211 27 6 -0.000000592 0.000000201 -0.000000037 28 6 -0.000000786 0.000000514 -0.000000061 29 6 -0.000000389 0.000000996 0.000000415 30 6 -0.000000091 0.000001432 0.000000769 31 6 -0.000000086 0.000001279 0.000000695 32 1 0.000001681 -0.000001889 -0.000000395 33 1 0.000001376 0.000000207 0.000000610 34 1 -0.000000277 -0.000000361 -0.000000306 35 1 -0.000000153 0.000001422 0.000000795 36 1 0.000000158 0.000000763 0.000000520 37 1 0.000000644 -0.000000384 0.000000089 38 1 0.000000538 -0.000001428 -0.000000578 39 1 -0.000000758 -0.000001926 -0.000001442 40 1 -0.000000788 -0.000000888 -0.000000757 41 1 -0.000000774 -0.000000188 -0.000000399 42 1 -0.000000588 0.000001134 0.000000435 43 1 0.000000013 0.000001876 0.000001135 44 1 0.000000943 0.000000707 0.000000855 45 1 0.000000850 0.000000061 0.000000509 46 1 -0.000001449 0.000000792 -0.000000149 47 1 -0.000001435 0.000001589 0.000000329 48 1 -0.000001348 0.000001394 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002735 RMS 0.000000901 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 0.000000338 RMS 0.000000072 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -2.57D-10 DEPred=-2.16D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00015 0.00132 0.00244 0.00451 0.00567 Eigenvalues --- 0.00696 0.00790 0.01174 0.01250 0.01491 Eigenvalues --- 0.01703 0.01840 0.01922 0.01930 0.02079 Eigenvalues --- 0.02085 0.02125 0.02151 0.02171 0.02183 Eigenvalues --- 0.02198 0.02215 0.02225 0.02236 0.02238 Eigenvalues --- 0.02255 0.02274 0.02316 0.02434 0.02479 Eigenvalues --- 0.02560 0.03274 0.03370 0.03499 0.04331 Eigenvalues --- 0.04797 0.04918 0.05058 0.05301 0.05436 Eigenvalues --- 0.05563 0.05733 0.06187 0.06857 0.07029 Eigenvalues --- 0.07797 0.08043 0.08194 0.09206 0.12398 Eigenvalues --- 0.13025 0.13457 0.14367 0.14663 0.15341 Eigenvalues --- 0.15549 0.15667 0.15774 0.15862 0.15966 Eigenvalues --- 0.15969 0.16009 0.16026 0.16394 0.17935 Eigenvalues --- 0.18747 0.18857 0.19695 0.20533 0.20998 Eigenvalues --- 0.21543 0.21873 0.22309 0.22738 0.22835 Eigenvalues --- 0.23228 0.23419 0.24289 0.24329 0.24553 Eigenvalues --- 0.24810 0.25107 0.25460 0.25900 0.26991 Eigenvalues --- 0.28032 0.28705 0.29532 0.29964 0.31484 Eigenvalues --- 0.32392 0.32515 0.33213 0.34125 0.34319 Eigenvalues --- 0.34618 0.34826 0.35257 0.35335 0.35430 Eigenvalues --- 0.35507 0.35546 0.35576 0.35602 0.35628 Eigenvalues --- 0.35748 0.35939 0.36001 0.36573 0.37002 Eigenvalues --- 0.37699 0.39151 0.39810 0.41378 0.42141 Eigenvalues --- 0.42492 0.43246 0.44065 0.44738 0.45460 Eigenvalues --- 0.45988 0.46793 0.47208 0.47905 0.48163 Eigenvalues --- 0.48371 0.48877 0.49954 0.50314 0.51208 Eigenvalues --- 0.52262 0.53148 0.54258 0.55081 0.59545 Eigenvalues --- 0.61072 0.66420 1.32598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-3.46955807D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.27224 0.03726 0.62548 0.04605 0.01897 Iteration 1 RMS(Cart)= 0.00008412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-2.450891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992128 7.926081 6.673637 2 9 0 -2.014801 10.809394 2.836386 3 9 0 2.403509 9.481189 -0.007370 4 8 0 1.073319 8.394674 4.462014 5 7 0 1.118786 11.163782 5.087797 6 7 0 2.143316 10.900583 5.930100 7 7 0 2.713915 12.533257 4.472715 8 7 0 -0.509828 7.358318 6.485089 9 7 0 3.787402 4.284716 11.983427 10 6 0 3.070981 11.746313 5.522164 11 6 0 1.479660 12.132324 4.227464 12 6 0 -0.105549 10.394820 5.142202 13 6 0 -0.065280 9.168615 4.189063 14 6 0 -1.364285 8.316393 4.369064 15 6 0 -1.369697 7.100473 3.431386 16 6 0 -1.497277 7.857323 5.797616 17 6 0 -2.208381 7.236510 8.038586 18 6 0 -0.889754 7.008688 7.764411 19 6 0 2.997214 4.747693 11.272021 20 6 0 0.110855 6.432148 8.681623 21 6 0 -0.107499 6.402886 10.064229 22 6 0 0.833208 5.848471 10.917207 23 6 0 2.017886 5.320050 10.391925 24 6 0 2.251883 5.352325 9.013073 25 6 0 1.301884 5.905535 8.168726 26 6 0 0.057837 9.654007 2.747328 27 6 0 1.183247 9.330981 1.991422 28 6 0 1.306113 9.807504 0.696359 29 6 0 0.343023 10.607161 0.103581 30 6 0 -0.785379 10.935854 0.846454 31 6 0 -0.906433 10.458305 2.140044 32 1 0 4.037517 11.801912 6.002446 33 1 0 0.820427 12.509055 3.458700 34 1 0 0.916332 7.957416 5.317633 35 1 0 -2.220431 8.952089 4.132509 36 1 0 -2.756631 7.022878 8.943912 37 1 0 -1.010569 6.831356 10.484930 38 1 0 0.658907 5.831167 11.986858 39 1 0 3.171114 4.943734 8.609224 40 1 0 1.477200 5.927288 7.099653 41 1 0 1.959004 8.713429 2.423574 42 1 0 0.474305 10.962704 -0.911109 43 1 0 -1.570770 11.558160 0.434505 44 1 0 -0.944850 11.045748 4.895002 45 1 0 -0.214819 10.059200 6.173891 46 1 0 -0.487819 6.482533 3.612456 47 1 0 -2.263942 6.495609 3.598400 48 1 0 -1.362083 7.422356 2.387632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898281 0.000000 3 F 8.727377 5.419645 0.000000 4 O 4.651743 4.243823 4.788039 0.000000 5 N 5.467834 3.874766 5.517459 2.839301 0.000000 6 N 5.981078 5.183562 6.110313 3.095117 1.352186 7 N 7.656961 5.292451 5.429791 4.451914 2.190485 8 N 2.553374 5.242891 7.426045 2.770058 4.368794 9 N 9.349622 12.645369 13.141450 8.990531 10.099147 10 C 7.258192 5.827212 6.012658 4.043273 2.083047 11 C 6.608565 3.987042 5.080928 3.766982 1.344796 12 C 4.095400 3.022235 5.800705 2.419291 1.446810 13 C 4.035274 2.884878 4.878798 1.403530 2.488056 14 C 2.848381 2.997887 5.891197 2.440632 3.845757 15 C 3.718347 3.811335 5.632933 2.950505 5.044474 16 C 1.733989 4.213246 7.179898 2.946276 4.275547 17 C 1.718386 6.313941 9.541777 4.990267 5.933014 18 C 2.539954 6.324280 8.795420 4.084169 5.335100 19 C 8.192648 11.533622 12.246760 7.961032 9.107102 20 C 3.986520 7.605622 9.489547 4.752151 6.026596 21 C 4.705031 8.677374 10.826736 6.061878 6.995340 22 C 6.079271 9.900584 11.619331 6.943364 7.894055 23 C 6.761456 10.172592 11.207547 6.746062 7.943007 24 C 6.292600 9.280929 9.921637 5.599735 7.103853 25 C 4.975584 7.967565 8.991520 4.470768 6.097115 26 C 5.263451 2.374590 3.622210 2.357387 2.980407 27 C 6.428891 3.623145 2.346651 2.644349 3.598729 28 C 7.598847 4.075779 1.343873 4.028702 4.599925 29 C 7.840731 3.615032 2.350686 4.942102 5.074844 30 C 6.919866 2.342499 3.607503 4.794229 4.654760 31 C 5.596048 1.355226 4.064709 3.683685 3.645334 32 H 8.055338 6.902143 6.646324 4.771653 3.124545 33 H 6.773113 3.363725 4.867008 4.242491 2.133715 34 H 4.137123 4.783504 5.734914 0.973613 3.220962 35 H 2.847023 2.274159 6.228914 3.356795 4.117588 36 H 2.454665 7.224256 10.620536 6.052912 6.858248 37 H 4.432939 8.679487 11.347507 6.562170 7.241071 38 H 6.778571 10.754654 12.658112 7.960312 8.731856 39 H 7.115225 9.727556 9.768490 5.788702 7.436497 40 H 4.914423 7.362369 7.999877 3.634315 5.621111 41 H 6.572417 4.511609 2.587765 2.245280 3.715949 42 H 8.875000 4.501430 2.594892 5.985320 6.036776 43 H 7.357923 2.554770 4.505991 5.763652 5.389097 44 H 4.133668 2.332072 6.139431 3.359863 2.075981 45 H 3.537426 3.865445 6.737783 2.713019 2.044066 46 H 4.210252 4.653567 5.518592 2.610591 5.164485 47 H 3.468946 4.387651 6.610625 3.935682 5.954241 48 H 4.613093 3.478426 4.914724 3.343599 5.238690 6 7 8 9 10 6 N 0.000000 7 N 2.261676 0.000000 8 N 4.460362 6.420449 0.000000 9 N 9.116770 11.207212 7.625282 0.000000 10 C 1.319937 1.359456 5.744904 9.896293 0.000000 11 C 2.203768 1.320712 5.643232 11.272337 2.087476 12 C 2.435974 3.601459 3.344717 9.964477 3.472931 13 C 3.302850 4.373237 2.957454 9.972349 4.272917 14 C 4.627973 5.867231 2.474988 10.038567 5.724123 15 C 5.746796 6.875710 3.182918 10.376010 6.758314 16 C 4.746883 6.430697 1.302567 8.885696 6.005756 17 C 6.066993 8.062255 2.305054 7.760430 7.385280 18 C 5.264129 7.371740 1.379583 6.862646 6.569641 19 C 8.192882 10.340495 6.483010 1.159674 9.057979 20 C 5.627494 7.855849 2.463290 5.387985 6.854552 21 C 6.510490 8.763952 3.726253 4.831172 7.699695 22 C 7.218826 9.473906 4.871042 3.508478 8.300521 23 C 7.146046 9.356915 5.080083 2.595377 8.131448 24 C 6.348203 8.508473 4.247559 3.510073 7.330788 25 C 5.538047 7.718875 2.868364 4.832887 6.651968 26 C 4.004149 4.280396 4.423041 11.315674 4.599620 27 C 4.347248 4.330627 5.191430 11.492893 4.675843 28 C 5.411818 4.865439 6.542595 12.808430 5.492006 29 C 6.105364 5.331070 7.211517 13.891285 6.172557 30 C 5.867022 5.286447 6.683480 13.754277 6.114787 31 C 4.884782 4.780554 5.352255 12.531459 5.377502 32 H 2.098958 2.151014 6.376270 9.609524 1.080718 33 H 3.231878 2.148048 6.120352 12.211211 3.147166 34 H 3.246974 4.988338 1.937990 8.134161 4.363495 35 H 5.105903 6.106413 3.316761 10.932307 6.143116 36 H 6.937516 8.960064 3.347604 7.717549 8.245014 37 H 6.874015 9.084613 4.065361 5.634838 8.089803 38 H 8.036589 10.276352 5.828172 3.489843 9.088417 39 H 6.611968 8.655668 4.887893 3.492758 7.470947 40 H 5.152206 7.215892 2.524642 5.646798 6.236158 41 H 4.136827 4.399995 4.942405 10.693332 4.476175 42 H 7.042130 6.038878 8.286366 14.894335 6.981674 43 H 6.665463 5.967954 7.441360 14.662558 6.889523 44 H 3.260256 3.972100 4.039153 10.878949 4.124443 45 H 2.515584 4.194335 2.734709 9.116641 3.750678 46 H 5.640346 6.899450 3.003249 9.653034 6.634714 47 H 6.653160 7.873797 3.486281 10.574284 7.728659 48 H 6.077415 6.861680 4.185642 11.333193 6.940747 11 12 13 14 15 11 C 0.000000 12 C 2.523599 0.000000 13 C 3.342437 1.553600 0.000000 14 C 4.761240 2.549905 1.564000 0.000000 15 C 5.837131 3.921438 2.559842 1.535490 0.000000 16 C 5.440879 2.967384 2.521417 1.506384 2.487598 17 C 7.217707 4.773454 4.810897 3.917146 4.684889 18 C 6.661513 4.353946 4.257717 3.669284 4.360490 19 C 10.318020 8.893360 8.893352 8.911179 9.277987 20 C 7.362415 5.317621 5.263304 4.931995 5.495788 21 C 8.331468 6.337341 6.493737 6.138072 6.787812 22 C 9.200944 7.409537 7.556358 7.334697 7.903026 23 C 9.203116 7.604069 7.591214 7.529409 7.943219 24 C 8.334672 6.779962 6.573004 6.590082 6.879469 25 C 7.371435 5.594139 5.324899 5.230500 5.568449 26 C 3.217831 2.512154 1.526225 2.538044 3.004383 27 C 3.596563 3.566533 2.532747 3.629393 3.683230 28 C 4.231265 4.701409 3.806295 4.779456 4.687040 29 C 4.541417 5.063003 4.350551 5.133894 5.128797 30 C 4.241836 4.382732 3.848988 4.427809 4.661914 31 C 3.585122 3.107796 2.563068 3.125051 3.627287 32 H 3.130872 4.459251 5.201495 6.632966 7.612610 33 H 1.080515 2.856852 3.532202 4.814577 5.835251 34 H 4.351513 2.648765 1.924639 2.495969 3.085159 35 H 4.879916 2.752031 2.166738 1.092270 2.154948 36 H 8.142326 5.731599 5.869935 4.953891 5.684853 37 H 8.570729 6.485529 6.781909 6.303512 7.067807 38 H 10.029277 8.261999 8.512849 8.264408 8.883832 39 H 8.587005 7.243693 6.918214 7.065665 7.216682 40 H 6.837540 5.127919 4.621361 4.608468 4.789297 41 H 3.895206 3.805311 2.724312 3.871282 3.833740 42 H 5.365042 6.107479 5.433384 6.185758 6.097084 43 H 4.901155 5.065831 4.698205 5.102200 5.375192 44 H 2.739436 1.090524 2.189890 2.811034 4.229404 45 H 3.310239 1.090396 2.180606 2.759719 4.196324 46 H 6.014095 4.218085 2.779578 2.168799 1.091946 47 H 6.795795 4.716548 3.511119 2.172225 1.092442 48 H 5.800370 4.242885 2.824230 2.173794 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226554 1.365962 0.000000 19 C 7.735590 6.614192 5.702977 0.000000 20 C 3.596485 2.537587 1.474753 4.228312 0.000000 21 C 4.717081 3.035106 2.503614 3.719901 1.400048 22 C 5.973010 4.411845 3.775556 2.453676 2.420807 23 C 6.316787 5.203111 4.267283 1.435703 2.792609 24 C 5.538084 4.939001 3.764649 2.454373 2.420719 25 C 4.155351 3.756381 2.486704 3.720911 1.399620 26 C 3.866615 6.243191 5.750370 10.265585 6.752706 27 C 4.883031 7.242799 6.558794 10.508403 7.369670 28 C 6.138813 8.536391 7.912809 11.845089 8.751349 29 C 6.585617 8.990843 8.553190 12.888450 9.542926 30 C 5.873514 8.211993 7.955605 12.700149 9.081656 31 C 4.526813 6.846008 6.598002 11.456114 7.748359 32 H 6.799682 8.000000 7.096303 8.866378 7.171543 33 H 5.699202 7.612409 7.191516 11.226092 8.044328 34 H 2.462907 4.205606 3.185711 7.077226 3.780432 35 H 2.119917 4.266238 4.328766 9.791496 5.699072 36 H 3.490193 1.079737 2.208315 6.610846 2.939427 37 H 4.822904 2.753817 2.728969 4.585137 2.160758 38 H 6.860112 5.077911 4.649082 2.674431 3.403839 39 H 6.179644 5.875493 4.633400 2.675661 3.403792 40 H 3.777280 4.022334 2.685852 4.594621 2.150445 41 H 4.905401 7.146800 6.288569 9.751921 6.912531 42 H 7.650982 10.058746 9.631176 13.907556 10.615015 43 H 6.516484 8.769563 8.653842 13.590463 9.854887 44 H 3.359455 5.097932 4.953220 9.791411 6.061213 45 H 2.575760 3.926697 3.505839 8.032446 4.421570 46 H 2.771999 4.808268 4.204416 8.592092 5.104645 47 H 2.697887 4.501918 4.416705 9.466754 5.610957 48 H 3.440271 5.716995 5.413313 10.251325 6.539448 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399504 0.000000 24 C 2.788421 2.425804 1.398939 0.000000 25 C 2.413846 2.788738 2.407917 1.386167 0.000000 26 C 8.008381 9.046006 9.003601 7.910617 6.707477 27 C 8.683892 9.587494 9.346264 8.140962 7.064477 28 C 10.067110 10.971021 10.707374 9.482132 8.429807 29 C 10.820971 11.824547 11.687974 10.518369 9.384629 30 C 10.294401 11.398305 11.424166 10.348643 9.125593 31 C 8.937417 10.065560 10.151199 9.126035 7.870793 32 H 7.926458 8.358585 8.084614 7.338224 6.851549 33 H 9.043195 9.999644 10.059092 9.171636 8.125431 34 H 5.098526 5.984128 5.823879 4.714496 3.533780 35 H 6.793248 8.061592 8.386616 7.535236 6.162730 36 H 2.942346 4.261463 5.271848 5.280222 4.280294 37 H 1.084486 2.133644 3.385888 3.872659 3.401380 38 H 2.147264 1.083897 2.156820 3.407383 3.872606 39 H 3.872398 3.407512 2.156286 1.083986 2.147817 40 H 3.395023 3.872294 3.391185 2.142870 1.083571 41 H 8.245524 9.034224 8.661011 7.402992 6.428285 42 H 11.899096 12.891596 12.727167 11.538004 10.426086 43 H 11.020417 12.176481 12.285873 11.256859 10.001124 44 H 6.998445 8.151081 8.472165 7.719629 6.495142 45 H 5.339933 6.428658 6.725796 6.024968 4.851050 46 H 6.463464 7.450270 7.320596 6.160357 4.929053 47 H 6.816582 7.973459 8.115908 7.142720 5.826764 48 H 7.844963 8.947070 8.939384 7.825742 6.543586 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385409 0.000000 29 C 2.824754 2.428694 1.385056 0.000000 30 C 2.442840 2.786047 2.381185 1.390392 0.000000 31 C 1.394814 2.379014 2.720869 2.393842 1.384226 32 H 5.571996 5.508236 6.292280 7.062104 7.112990 33 H 3.039555 3.519190 3.894200 3.886121 3.446361 34 H 3.197171 3.608546 4.993088 5.876748 5.635455 35 H 2.757157 4.038915 4.997537 5.053991 4.097909 36 H 7.296692 8.317878 9.606360 10.030273 9.206847 37 H 8.305380 9.121438 10.490024 11.129301 10.478446 38 H 10.017200 10.603413 11.987722 12.811017 12.339059 39 H 8.138857 8.185039 9.473538 10.602757 10.574495 40 H 5.903029 6.145369 7.489160 8.493091 8.325112 41 H 2.145680 1.081631 2.146284 3.402937 3.867573 42 H 3.907723 3.404381 2.147172 1.083163 2.162534 43 H 3.409884 3.868969 3.377843 2.162525 1.083423 44 H 2.748605 3.987480 4.922265 4.980833 4.053178 45 H 3.461193 4.469668 5.690337 6.120467 5.429148 46 H 3.332332 3.678841 4.772551 5.478600 5.250845 47 H 4.011291 4.743925 5.668843 5.992903 5.429100 48 H 2.669423 3.206016 3.958359 4.274022 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416078 0.000000 33 H 2.987721 4.161773 0.000000 34 H 4.435537 4.999091 4.917545 0.000000 35 H 2.822267 7.126013 4.727880 3.497595 0.000000 36 H 7.843341 8.812028 8.542894 5.245371 5.211426 37 H 9.099600 8.383452 9.217198 5.628670 6.805478 38 H 10.991835 9.103735 10.832809 7.004696 8.928691 39 H 9.427999 7.387865 9.449218 5.000089 8.073205 40 H 7.128081 6.501561 7.550335 2.758911 5.623685 41 H 3.366855 5.164036 4.095683 3.167696 4.521625 42 H 3.386797 7.822914 4.648250 6.929962 6.061539 43 H 2.135389 7.906595 3.970866 6.557131 4.570438 44 H 2.817155 5.159670 2.705632 3.630483 2.567471 45 H 4.112120 4.598783 3.800762 2.535779 3.068454 46 H 4.260281 7.381498 6.168802 2.656040 3.061226 47 H 4.435380 8.581647 6.759763 3.899588 2.514251 48 H 3.079920 7.836011 5.637824 3.749983 2.474154 36 37 38 39 40 36 H 0.000000 37 H 2.336697 0.000000 38 H 4.727113 2.458315 0.000000 39 H 6.290708 4.956598 4.301991 0.000000 40 H 4.746255 4.297260 4.956169 2.472959 0.000000 41 H 8.222529 8.794660 10.072442 7.344527 5.464470 42 H 11.094260 12.212396 13.882518 11.581776 9.514911 43 H 9.715197 11.120591 13.085364 11.535255 9.242350 44 H 5.988296 7.000908 8.947530 8.244463 6.076631 45 H 4.832501 5.444011 7.240873 6.600256 4.559897 46 H 5.819270 6.901148 8.477609 6.381487 4.041056 47 H 5.394001 7.007708 8.907904 7.553576 5.155376 48 H 6.714845 8.126443 9.937878 8.087129 5.700868 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950575 2.519439 0.000000 44 H 4.469904 5.977611 4.533252 0.000000 45 H 4.538886 7.175544 6.084902 1.772506 0.000000 46 H 3.518136 6.438964 6.085569 4.762009 4.407723 47 H 4.912456 6.912931 6.010004 4.911715 4.850900 48 H 3.563395 5.175721 4.578551 4.426055 4.754463 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774204 1.771487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321890 0.0729802 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 3126.5358076726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4933544156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000117 -0.000043 0.000029 Rot= 1.000000 0.000001 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2368 81. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000844 0.000002636 0.000001874 2 9 -0.000000056 0.000002055 0.000001169 3 9 -0.000001360 0.000000281 -0.000000018 4 8 -0.000001017 0.000000565 -0.000001525 5 7 0.000000744 0.000000228 -0.000000745 6 7 0.000001388 -0.000003482 0.000001901 7 7 0.000000816 -0.000003250 -0.000002897 8 7 -0.000001379 0.000000381 -0.000001777 9 7 0.000000121 -0.000003073 -0.000001351 10 6 -0.000000626 -0.000000228 0.000000038 11 6 0.000000434 0.000001313 0.000000875 12 6 0.000004747 0.000000755 -0.000000276 13 6 -0.000001425 0.000000636 0.000002080 14 6 -0.000001196 0.000001143 -0.000000730 15 6 -0.000001225 0.000001635 0.000000623 16 6 0.000002460 -0.000001342 0.000001248 17 6 0.000000071 0.000000484 -0.000000439 18 6 0.000000638 0.000000079 0.000000468 19 6 -0.000002102 -0.000000932 -0.000003426 20 6 -0.000000074 0.000000082 -0.000001388 21 6 0.000000837 -0.000002010 -0.000000627 22 6 0.000001090 -0.000001113 -0.000001070 23 6 0.000001132 -0.000002868 0.000000052 24 6 -0.000001539 -0.000002077 0.000000069 25 6 -0.000000408 0.000000024 -0.000000116 26 6 0.000000837 -0.000000245 0.000000725 27 6 -0.000001152 0.000000256 0.000000803 28 6 -0.000000149 0.000000403 -0.000000883 29 6 -0.000000533 0.000000520 0.000000885 30 6 -0.000000296 0.000001370 0.000000863 31 6 -0.000000246 0.000001322 0.000001137 32 1 0.000001478 -0.000001990 0.000000010 33 1 0.000001967 0.000000337 0.000000862 34 1 -0.000000292 0.000000254 -0.000001262 35 1 0.000000144 0.000001579 0.000000219 36 1 -0.000000567 0.000000766 0.000000338 37 1 0.000001026 -0.000000420 0.000000241 38 1 0.000000878 -0.000001371 -0.000001003 39 1 -0.000001157 -0.000001672 -0.000000950 40 1 -0.000001120 -0.000001018 -0.000000443 41 1 -0.000000370 -0.000000414 0.000000118 42 1 -0.000000242 0.000001090 0.000000328 43 1 -0.000000045 0.000001846 0.000001521 44 1 0.000001038 0.000001504 0.000000654 45 1 0.000000625 -0.000000646 0.000000701 46 1 -0.000000877 0.000000707 -0.000000082 47 1 -0.000001083 0.000002017 0.000000620 48 1 -0.000001092 0.000001879 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004747 RMS 0.000001284 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 0.000003989 RMS 0.000000746 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 5.38D-10 DEPred=-2.45D-11 R=-2.20D+01 Trust test=-2.20D+01 RLast= 4.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00124 0.00209 0.00284 0.00339 0.00371 Eigenvalues --- 0.00667 0.00774 0.00883 0.01247 0.01512 Eigenvalues --- 0.01687 0.01772 0.01944 0.01955 0.02065 Eigenvalues --- 0.02108 0.02123 0.02153 0.02156 0.02177 Eigenvalues --- 0.02203 0.02211 0.02217 0.02238 0.02247 Eigenvalues --- 0.02262 0.02293 0.02330 0.02358 0.02421 Eigenvalues --- 0.02594 0.02962 0.03192 0.03734 0.04442 Eigenvalues --- 0.04621 0.05098 0.05129 0.05267 0.05457 Eigenvalues --- 0.05567 0.05714 0.06523 0.06630 0.07001 Eigenvalues --- 0.07910 0.08004 0.08277 0.08981 0.12274 Eigenvalues --- 0.12719 0.14028 0.14533 0.14673 0.15317 Eigenvalues --- 0.15539 0.15633 0.15692 0.15853 0.15967 Eigenvalues --- 0.15988 0.16012 0.16028 0.16481 0.17674 Eigenvalues --- 0.18348 0.19225 0.19728 0.20771 0.21113 Eigenvalues --- 0.21643 0.21950 0.22137 0.22661 0.22745 Eigenvalues --- 0.23090 0.23212 0.24130 0.24484 0.24842 Eigenvalues --- 0.24945 0.25127 0.25517 0.25670 0.27293 Eigenvalues --- 0.27827 0.29185 0.29483 0.29778 0.31708 Eigenvalues --- 0.31978 0.32907 0.33931 0.34177 0.34318 Eigenvalues --- 0.34553 0.34715 0.34982 0.35200 0.35396 Eigenvalues --- 0.35493 0.35527 0.35544 0.35602 0.35622 Eigenvalues --- 0.35780 0.35952 0.36295 0.36587 0.36697 Eigenvalues --- 0.37725 0.38596 0.39404 0.41720 0.42312 Eigenvalues --- 0.42477 0.43391 0.43817 0.44317 0.45161 Eigenvalues --- 0.45924 0.46581 0.47097 0.47214 0.47996 Eigenvalues --- 0.48492 0.48898 0.49131 0.50088 0.50496 Eigenvalues --- 0.51832 0.52759 0.53149 0.55133 0.59663 Eigenvalues --- 0.60795 0.66980 1.28777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-2.93521216D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02604 0.21601 0.05156 0.65478 0.05161 Iteration 1 RMS(Cart)= 0.00007022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90166 0.00000 -0.00001 0.00000 -0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00001 0.00000 0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 -0.00001 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78777 0.00000 -0.00001 0.00000 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86883 0.00000 -0.00001 0.00000 -0.00001 1.86882 A24 1.91552 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 -0.00001 0.00000 -0.00001 1.94350 A28 1.92680 0.00000 -0.00001 0.00000 -0.00001 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88972 0.00000 0.00001 0.00000 0.00001 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89907 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00001 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 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0.00000 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 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3.06665 0.00000 -0.00001 -0.00001 -0.00001 3.06663 D32 -1.10040 0.00000 0.00000 -0.00001 -0.00001 -1.10041 D33 3.06950 0.00000 -0.00001 -0.00001 -0.00002 3.06947 D34 -1.09074 0.00000 -0.00001 -0.00001 -0.00001 -1.09075 D35 1.02540 0.00000 0.00000 -0.00001 -0.00001 1.02539 D36 -1.11838 0.00000 -0.00001 -0.00001 -0.00002 -1.11840 D37 1.00457 0.00000 -0.00001 0.00000 -0.00001 1.00456 D38 3.12071 0.00000 0.00000 0.00000 0.00000 3.12071 D39 -1.03820 0.00000 0.00002 0.00000 0.00002 -1.03818 D40 1.09354 0.00000 0.00001 0.00000 0.00001 1.09355 D41 -3.12670 0.00000 0.00002 0.00000 0.00002 -3.12668 D42 3.13098 0.00000 0.00002 0.00000 0.00002 3.13100 D43 -1.02046 0.00000 0.00001 0.00000 0.00001 -1.02045 D44 1.04249 0.00000 0.00002 0.00000 0.00001 1.04250 D45 1.02665 0.00000 0.00001 0.00000 0.00001 1.02666 D46 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12480 D47 -1.06185 0.00000 0.00001 0.00000 0.00001 -1.06184 D48 -0.03073 0.00000 -0.00001 0.00000 0.00000 -0.03073 D49 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13924 D50 2.04197 0.00000 -0.00002 0.00000 -0.00001 2.04195 D51 -1.06655 0.00000 -0.00001 0.00000 -0.00001 -1.06656 D52 -2.13225 0.00000 0.00000 0.00000 0.00000 -2.13225 D53 1.04242 0.00000 0.00000 0.00000 0.00001 1.04243 D54 1.00527 0.00000 -0.00002 0.00000 -0.00002 1.00526 D55 3.10227 0.00000 -0.00002 0.00000 -0.00002 3.10225 D56 -1.08951 0.00000 -0.00002 0.00000 -0.00001 -1.08952 D57 -1.13325 0.00000 0.00000 0.00000 0.00000 -1.13325 D58 0.96375 0.00000 0.00000 0.00000 0.00000 0.96375 D59 3.05516 0.00000 0.00000 0.00000 0.00000 3.05516 D60 3.08317 0.00000 -0.00002 0.00000 -0.00002 3.08315 D61 -1.10302 0.00000 -0.00002 0.00000 -0.00002 -1.10303 D62 0.98839 0.00000 -0.00002 0.00000 -0.00001 0.98838 D63 2.36843 0.00000 -0.00015 0.00001 -0.00014 2.36829 D64 -0.78797 0.00000 -0.00012 0.00002 -0.00010 -0.78807 D65 -1.76635 0.00000 -0.00017 0.00001 -0.00015 -1.76650 D66 1.36044 0.00000 -0.00013 0.00002 -0.00012 1.36032 D67 0.30844 0.00000 -0.00015 0.00001 -0.00014 0.30830 D68 -2.84796 0.00000 -0.00012 0.00002 -0.00010 -2.84806 D69 -0.01461 0.00000 -0.00001 0.00000 -0.00001 -0.01461 D70 3.13815 0.00000 -0.00002 0.00000 -0.00002 3.13813 D71 3.10379 0.00000 -0.00001 0.00000 0.00000 3.10378 D72 -0.02664 0.00000 -0.00001 0.00000 -0.00001 -0.02666 D73 2.83217 0.00000 0.00003 0.00001 0.00004 2.83222 D74 -0.30763 0.00000 0.00004 0.00001 0.00005 -0.30759 D75 -0.32109 0.00000 0.00004 0.00002 0.00006 -0.32104 D76 2.82229 0.00000 0.00004 0.00002 0.00006 2.82235 D77 3.13159 0.00000 0.00002 0.00000 0.00002 3.13161 D78 -0.02915 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01178 0.00000 0.00001 0.00000 0.00001 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13944 0.00000 -0.00001 0.00000 -0.00001 -3.13945 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 -0.00001 0.00000 -0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00002 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00001 0.00000 0.00000 0.00208 D95 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 -0.00001 0.00000 -0.00001 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13278 D108 -0.00191 0.00000 0.00001 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00001 0.00000 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.564186D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992087 7.926244 6.673695 2 9 0 -2.014842 10.809355 2.836350 3 9 0 2.403560 9.481234 -0.007306 4 8 0 1.073322 8.394743 4.462047 5 7 0 1.118726 11.163830 5.087793 6 7 0 2.143230 10.900670 5.930139 7 7 0 2.713902 12.533208 4.472627 8 7 0 -0.509836 7.358280 6.485081 9 7 0 3.787393 4.284614 11.983378 10 6 0 3.070922 11.746347 5.522154 11 6 0 1.479639 12.132296 4.227391 12 6 0 -0.105600 10.394862 5.142197 13 6 0 -0.065298 9.168647 4.189079 14 6 0 -1.364276 8.316386 4.369069 15 6 0 -1.369615 7.100452 3.431414 16 6 0 -1.497268 7.857339 5.797627 17 6 0 -2.208351 7.236641 8.038632 18 6 0 -0.889748 7.008712 7.764424 19 6 0 2.997205 4.747604 11.271980 20 6 0 0.110851 6.432133 8.681622 21 6 0 -0.107480 6.402873 10.064232 22 6 0 0.833227 5.848438 10.917196 23 6 0 2.017879 5.319977 10.391899 24 6 0 2.251848 5.352238 9.013044 25 6 0 1.301856 5.905481 8.168711 26 6 0 0.057827 9.654018 2.747341 27 6 0 1.183262 9.331013 1.991463 28 6 0 1.306140 9.807522 0.696396 29 6 0 0.343036 10.607142 0.103589 30 6 0 -0.785390 10.935814 0.846436 31 6 0 -0.906454 10.458282 2.140031 32 1 0 4.037447 11.801964 6.002456 33 1 0 0.820435 12.508983 3.458581 34 1 0 0.916334 7.957461 5.317651 35 1 0 -2.220438 8.952049 4.132483 36 1 0 -2.756598 7.023073 8.943975 37 1 0 -1.010527 6.831370 10.484952 38 1 0 0.658946 5.831147 11.986850 39 1 0 3.171059 4.943618 8.609182 40 1 0 1.477155 5.927223 7.099635 41 1 0 1.959030 8.713494 2.423642 42 1 0 0.474330 10.962675 -0.911103 43 1 0 -1.570790 11.558095 0.434466 44 1 0 -0.944905 11.045779 4.894976 45 1 0 -0.214881 10.059253 6.173889 46 1 0 -0.487707 6.482559 3.612508 47 1 0 -2.263832 6.495547 3.598428 48 1 0 -1.362000 7.422320 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651712 4.243819 4.788017 0.000000 5 N 5.467708 3.874777 5.517424 2.839272 0.000000 6 N 5.980934 5.183574 6.110305 3.095104 1.352187 7 N 7.656835 5.292456 5.429609 4.451798 2.190482 8 N 2.553376 5.242919 7.426028 2.770074 4.368848 9 N 9.349629 12.645407 13.141399 8.990538 10.099232 10 C 7.258052 5.827221 6.012574 4.043203 2.083043 11 C 6.608450 3.987050 5.080789 3.766890 1.344796 12 C 4.095286 3.022241 5.800688 2.419285 1.446805 13 C 4.035217 2.884878 4.878792 1.403529 2.488043 14 C 2.848382 2.997892 5.891190 2.440629 3.845751 15 C 3.718431 3.811350 5.632919 2.950481 5.044450 16 C 1.733991 4.213247 7.179885 2.946271 4.275532 17 C 1.718385 6.313911 9.541753 4.990244 5.932934 18 C 2.539957 6.324290 8.795399 4.084167 5.335103 19 C 8.192655 11.533659 12.246712 7.961039 9.107184 20 C 3.986523 7.605646 9.489520 4.752157 6.026639 21 C 4.705036 8.677407 10.826703 6.061874 6.995372 22 C 6.079276 9.900620 11.619290 6.943361 7.894101 23 C 6.761466 10.172632 11.207510 6.746074 7.943087 24 C 6.292608 9.280966 9.921609 5.599762 7.103954 25 C 4.975591 7.967594 8.991497 4.470795 6.097198 26 C 5.263405 2.374592 3.622209 2.357376 2.980396 27 C 6.428857 3.623148 2.346651 2.644329 3.598700 28 C 7.598820 4.075782 1.343872 4.028682 4.599899 29 C 7.840698 3.615033 2.350686 4.942083 5.074829 30 C 6.919825 2.342499 3.607504 4.794215 4.654757 31 C 5.595998 1.355226 4.064711 3.683675 3.645333 32 H 8.055192 6.902152 6.646248 4.771588 3.124541 33 H 6.773018 3.363734 4.866819 4.242389 2.133716 34 H 4.137098 4.783508 5.734884 0.973611 3.220962 35 H 2.847012 2.274163 6.228904 3.356793 4.117598 36 H 2.454658 7.224211 10.620510 6.052887 6.858144 37 H 4.432946 8.679524 11.347478 6.562161 7.241081 38 H 6.778575 10.754689 12.658064 7.960301 8.731889 39 H 7.115233 9.727592 9.768464 5.788739 7.436618 40 H 4.914431 7.362395 7.999865 3.634365 5.621213 41 H 6.572387 4.511610 2.587768 2.245256 3.715907 42 H 8.874972 4.501432 2.594889 5.985299 6.036760 43 H 7.357880 2.554768 4.505993 5.763638 5.389099 44 H 4.133557 2.332081 6.139413 3.359860 2.075979 45 H 3.537287 3.865447 6.737768 2.713018 2.044066 46 H 4.210345 4.653571 5.518563 2.610551 5.164435 47 H 3.469080 4.387676 6.610612 3.935655 5.954224 48 H 4.613160 3.478439 4.914714 3.343575 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460409 6.420462 0.000000 9 N 9.116862 11.207278 7.625279 0.000000 10 C 1.319937 1.359456 5.744927 9.896374 0.000000 11 C 2.203771 1.320711 5.643261 11.272408 2.087475 12 C 2.435966 3.601449 3.344783 9.964552 3.472920 13 C 3.302846 4.373171 2.957476 9.972368 4.272881 14 C 4.627966 5.867184 2.474983 10.038556 5.724092 15 C 5.746770 6.875615 3.182856 10.375923 6.758248 16 C 4.746858 6.430656 1.302565 8.885692 6.005717 17 C 6.066887 8.062171 2.305054 7.760441 7.385177 18 C 5.264114 7.371722 1.379584 6.862648 6.569618 19 C 8.192970 10.340556 6.483006 1.159674 9.058053 20 C 5.627525 7.855866 2.463289 5.387986 6.854570 21 C 6.510499 8.763975 3.726261 4.831167 7.699703 22 C 7.218857 9.473941 4.871046 3.508474 8.300547 23 C 7.146128 9.356973 5.080084 2.595374 8.131516 24 C 6.348322 8.508537 4.247552 3.510072 7.330881 25 C 5.538143 7.718917 2.868356 4.832886 6.652036 26 C 4.004155 4.280314 4.423048 11.315677 4.599584 27 C 4.347244 4.330484 5.191421 11.492869 4.675776 28 C 5.411817 4.865294 6.542585 12.808400 5.491944 29 C 6.105370 5.330969 7.211513 13.891269 6.172520 30 C 5.867034 5.286395 6.683487 13.754283 6.114773 31 C 4.884793 4.780513 5.352268 12.531475 5.377490 32 H 2.098956 2.151015 6.376287 9.609605 1.080719 33 H 3.231881 2.148044 6.120380 12.211276 3.147164 34 H 3.246982 4.988264 1.938006 8.134170 4.363454 35 H 5.105908 6.106400 3.316772 10.932317 6.143109 36 H 6.937383 8.959962 3.347606 7.717574 8.244888 37 H 6.873988 9.084624 4.065378 5.634828 8.089783 38 H 8.036598 10.276381 5.828177 3.489837 9.088427 39 H 6.612123 8.655747 4.887882 3.492757 7.471070 40 H 5.152335 7.215938 2.524625 5.646797 6.236245 41 H 4.136809 4.399817 4.942386 10.693290 4.476079 42 H 7.042136 6.038776 8.286361 14.894313 6.981636 43 H 6.665476 5.967928 7.441371 14.662572 6.889521 44 H 3.260245 3.972115 4.039228 10.879037 4.124442 45 H 2.515569 4.194344 2.734792 9.116733 3.750674 46 H 5.640297 6.899309 3.003173 9.652923 6.634611 47 H 6.653134 7.873717 3.486198 10.574164 7.728599 48 H 6.077396 6.861579 4.185591 11.333107 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837061 3.921435 2.559830 1.535487 0.000000 16 C 5.440853 2.967382 2.521408 1.506383 2.487597 17 C 7.217636 4.773391 4.810861 3.917142 4.684920 18 C 6.661510 4.353961 4.257714 3.669281 4.360466 19 C 10.318087 8.893434 8.893370 8.911168 9.277903 20 C 7.362446 5.317669 5.263314 4.931990 5.495736 21 C 8.331503 6.337382 6.493744 6.138074 6.787774 22 C 9.200989 7.409587 7.556368 7.334695 7.902973 23 C 9.203181 7.604143 7.591236 7.529404 7.943145 24 C 8.334744 6.780050 6.573034 6.590071 6.879378 25 C 7.371488 5.594217 5.324926 5.230488 5.568366 26 C 3.217757 2.512150 1.526222 2.538038 3.004371 27 C 3.596443 3.566520 2.532741 3.629384 3.683211 28 C 4.231147 4.701396 3.806289 4.779449 4.687027 29 C 4.541333 5.062994 4.350544 5.133887 5.128788 30 C 4.241790 4.382728 3.848984 4.427805 4.661914 31 C 3.585085 3.107795 2.563064 3.125049 3.627287 32 H 3.130872 4.459240 5.201463 6.632935 7.612542 33 H 1.080514 2.856853 3.532138 4.814543 5.835175 34 H 4.351462 2.648784 1.924642 2.495960 3.085112 35 H 4.879913 2.752050 2.166737 1.092269 2.154950 36 H 8.142237 5.731516 5.869891 4.953886 5.684896 37 H 8.570753 6.485554 6.781913 6.303526 7.067796 38 H 10.029317 8.262039 8.512853 8.264407 8.883787 39 H 8.587088 7.243793 6.918250 7.065649 7.216574 40 H 6.837596 5.128009 4.621399 4.608451 4.789197 41 H 3.895066 3.805291 2.724304 3.871272 3.833717 42 H 5.364959 6.107469 5.433378 6.185753 6.097078 43 H 4.901132 5.065828 4.698200 5.102197 5.375198 44 H 2.739453 1.090525 2.189891 2.811056 4.229420 45 H 3.310251 1.090397 2.180603 2.759723 4.196318 46 H 6.013988 4.218064 2.779555 2.168796 1.091947 47 H 6.795742 4.716551 3.511109 2.172221 1.092441 48 H 5.800294 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702979 0.000000 20 C 3.596482 2.537591 1.474753 4.228313 0.000000 21 C 4.717086 3.035109 2.503618 3.719898 1.400049 22 C 5.973012 4.411852 3.775559 2.453673 2.420809 23 C 6.316787 5.203123 4.267288 1.435700 2.792614 24 C 5.538078 4.939011 3.764650 2.454370 2.420719 25 C 4.155344 3.756390 2.486704 3.720909 1.399619 26 C 3.866604 6.243159 5.750362 10.265589 6.752706 27 C 4.883016 7.242768 6.558775 10.508379 7.369654 28 C 6.138801 8.536364 7.912793 11.845060 8.751331 29 C 6.585606 8.990815 8.553178 12.888435 9.542916 30 C 5.873506 8.211966 7.955601 12.700155 9.081659 31 C 4.526807 6.845977 6.598000 11.456129 7.748367 32 H 6.799640 7.999887 7.096270 8.866452 7.171553 33 H 5.699182 7.612358 7.191522 11.226154 8.044362 34 H 2.462900 4.205588 3.185711 7.077234 3.780440 35 H 2.119922 4.266236 4.328775 9.791505 5.699083 36 H 3.490189 1.079737 2.208319 6.610871 2.939439 37 H 4.822919 2.753817 2.728976 4.585129 2.160759 38 H 6.860116 5.077916 4.649085 2.674428 3.403839 39 H 6.179635 5.875503 4.633399 2.675656 3.403791 40 H 3.777269 4.022343 2.685851 4.594618 2.150442 41 H 4.905382 7.146766 6.288543 9.751880 6.912502 42 H 7.650972 10.058721 9.631163 13.907535 10.615004 43 H 6.516479 8.769537 8.653842 13.590477 9.854896 44 H 3.359469 5.097882 4.953250 9.791497 6.061273 45 H 2.575755 3.926617 3.505859 8.032536 4.421631 46 H 2.771998 4.808308 4.204388 8.591984 5.104579 47 H 2.697883 4.501967 4.416670 9.466637 5.610883 48 H 3.440267 5.717019 5.413291 10.251242 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008381 9.046005 9.003609 7.910630 6.707488 27 C 8.683871 9.587469 9.346247 8.140954 7.064470 28 C 10.067091 10.970996 10.707353 9.482118 8.429795 29 C 10.820963 11.824536 11.687965 10.518363 9.384623 30 C 10.294410 11.398312 11.424177 10.348653 9.125599 31 C 8.937431 10.065574 10.151218 9.126054 7.870808 32 H 7.926451 8.358599 8.084678 7.338322 6.851615 33 H 9.043242 9.999698 10.059154 9.171695 8.125474 34 H 5.098526 5.984128 5.823892 4.714522 3.533807 35 H 6.793272 8.061613 8.386630 7.535241 6.162732 36 H 2.942354 4.261479 5.271873 5.280245 4.280315 37 H 1.084486 2.133640 3.385884 3.872652 3.401376 38 H 2.147263 1.083897 2.156817 3.407376 3.872601 39 H 3.872391 3.407504 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245486 9.034181 8.660978 7.402972 6.428268 42 H 11.899087 12.891582 12.727154 11.537992 10.426075 43 H 11.020434 12.176498 12.285891 11.256874 10.001134 44 H 6.998504 8.151149 8.472252 7.719723 6.495224 45 H 5.339982 6.428720 6.725887 6.025076 4.851147 46 H 6.463409 7.450197 7.320498 6.160241 4.928949 47 H 6.816529 7.973386 8.115803 7.142590 5.826646 48 H 7.844928 8.947020 8.939313 7.825656 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571968 5.508179 6.292227 7.062075 7.112982 33 H 3.039451 3.519030 3.894031 3.885986 3.446279 34 H 3.197160 3.608521 4.993062 5.876727 5.635443 35 H 2.757149 4.038905 4.997527 5.053981 4.097901 36 H 7.296653 8.317843 9.606329 10.030240 9.206810 37 H 8.305381 9.121419 10.490008 11.129299 10.478461 38 H 10.017196 10.603383 11.987692 12.811003 12.339066 39 H 8.138874 8.185034 9.473525 10.602751 10.574504 40 H 5.903046 6.145371 7.489155 8.493087 8.325118 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748601 3.987468 4.922252 4.980822 4.053173 45 H 3.461188 4.469656 5.690326 6.120457 5.429144 46 H 3.332307 3.678806 4.772523 5.478579 5.250833 47 H 4.011283 4.743908 5.668833 5.992902 5.429109 48 H 2.669412 3.206000 3.958348 4.274015 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416071 0.000000 33 H 2.987657 4.161771 0.000000 34 H 4.435530 4.999051 4.917488 0.000000 35 H 2.822261 7.126005 4.727879 3.497594 0.000000 36 H 7.843300 8.811889 8.542829 5.245354 5.211418 37 H 9.099617 8.383414 9.217245 5.628666 6.805515 38 H 10.991847 9.103730 10.832863 7.004689 8.928715 39 H 9.428019 7.388001 9.449279 5.000122 8.073202 40 H 7.128096 6.501653 7.550372 2.758959 5.623678 41 H 3.366856 5.163950 4.095515 3.167663 4.521615 42 H 3.386798 7.822884 4.648118 6.929939 6.061531 43 H 2.135388 7.906598 3.970820 6.557121 4.570432 44 H 2.817153 5.159667 2.705665 3.630505 2.567506 45 H 4.112118 4.598775 3.800784 2.535807 3.068469 46 H 4.260271 7.381392 6.168688 2.655970 3.061226 47 H 4.435388 8.581581 6.759710 3.899535 2.514259 48 H 3.079920 7.835948 5.637734 3.749939 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336690 0.000000 38 H 4.727125 2.458309 0.000000 39 H 6.290734 4.956590 4.301983 0.000000 40 H 4.746276 4.297257 4.956164 2.472959 0.000000 41 H 8.222494 8.794622 10.072392 7.344514 5.464469 42 H 11.094230 12.212394 13.882502 11.581763 9.514902 43 H 9.715159 11.120615 13.085381 11.535268 9.242357 44 H 5.988221 7.000956 8.947591 8.244565 6.076719 45 H 4.832400 5.444037 7.240922 6.600376 4.560007 46 H 5.819326 6.901123 8.477543 6.381353 4.040932 47 H 5.394069 7.007694 8.907844 7.553422 5.155233 48 H 6.714880 8.126435 9.937835 8.087025 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469886 5.977599 4.533249 0.000000 45 H 4.538867 7.175535 6.084899 1.772509 0.000000 46 H 3.518095 6.438945 6.085563 4.762008 4.407702 47 H 4.912430 6.912933 6.010021 4.911743 4.850897 48 H 3.563378 5.175716 4.578557 4.426068 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415336741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990800815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000121 0.000035 -0.000019 Rot= 1.000000 -0.000001 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000000047 0.000001223 0.000000907 2 9 0.000000351 0.000001604 0.000001168 3 9 -0.000001034 0.000000044 -0.000000399 4 8 -0.000000243 -0.000000114 -0.000000432 5 7 0.000001034 -0.000000120 0.000000570 6 7 0.000001446 -0.000001242 -0.000000103 7 7 0.000001490 -0.000000741 0.000000344 8 7 -0.000000196 0.000000091 -0.000000186 9 7 -0.000000351 -0.000002758 -0.000001925 10 6 0.000001510 -0.000001192 -0.000000073 11 6 0.000001338 -0.000000523 -0.000000265 12 6 0.000000762 0.000000546 0.000000520 13 6 -0.000000053 0.000000286 0.000000380 14 6 -0.000000267 0.000001179 0.000000241 15 6 -0.000001434 0.000001221 0.000000136 16 6 -0.000000171 0.000001034 0.000000610 17 6 0.000000115 0.000000520 0.000000513 18 6 -0.000000168 0.000000386 0.000000130 19 6 0.000000046 -0.000002535 -0.000001248 20 6 -0.000000317 -0.000000435 -0.000000380 21 6 0.000000154 -0.000000545 -0.000000212 22 6 0.000000114 -0.000001321 -0.000000443 23 6 -0.000000137 -0.000001734 -0.000001041 24 6 -0.000000520 -0.000001563 -0.000001401 25 6 -0.000000292 -0.000001168 -0.000000917 26 6 -0.000000117 0.000000684 0.000000165 27 6 -0.000000595 0.000000283 -0.000000115 28 6 -0.000000735 0.000000527 -0.000000053 29 6 -0.000000491 0.000000988 0.000000406 30 6 -0.000000110 0.000001452 0.000000776 31 6 0.000000054 0.000001133 0.000000562 32 1 0.000001687 -0.000001911 -0.000000363 33 1 0.000001372 0.000000209 0.000000698 34 1 -0.000000448 -0.000000454 -0.000000102 35 1 -0.000000066 0.000001338 0.000000759 36 1 0.000000214 0.000000706 0.000000614 37 1 0.000000599 -0.000000320 0.000000032 38 1 0.000000513 -0.000001376 -0.000000571 39 1 -0.000000774 -0.000001946 -0.000001495 40 1 -0.000000736 -0.000000831 -0.000000815 41 1 -0.000000789 -0.000000161 -0.000000424 42 1 -0.000000584 0.000001149 0.000000419 43 1 0.000000024 0.000001874 0.000001147 44 1 0.000001043 0.000000601 0.000000992 45 1 0.000000833 0.000000127 0.000000411 46 1 -0.000001327 0.000000694 -0.000000132 47 1 -0.000001348 0.000001690 0.000000335 48 1 -0.000001349 0.000001400 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002758 RMS 0.000000902 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 0.000000263 RMS 0.000000082 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -5.24D-10 DEPred=-5.56D-10 R= 9.42D-01 Trust test= 9.42D-01 RLast= 3.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00188 0.00247 0.00334 0.00502 0.00666 Eigenvalues --- 0.00715 0.00898 0.00973 0.01501 0.01588 Eigenvalues --- 0.01757 0.01832 0.01891 0.01956 0.02043 Eigenvalues --- 0.02131 0.02155 0.02159 0.02175 0.02195 Eigenvalues --- 0.02210 0.02214 0.02223 0.02238 0.02248 Eigenvalues --- 0.02258 0.02305 0.02350 0.02384 0.02436 Eigenvalues --- 0.02581 0.03123 0.03358 0.04248 0.04563 Eigenvalues --- 0.04832 0.05007 0.05118 0.05375 0.05476 Eigenvalues --- 0.05583 0.05818 0.06280 0.06992 0.07339 Eigenvalues --- 0.08104 0.08229 0.08408 0.08923 0.12425 Eigenvalues --- 0.12681 0.14280 0.14438 0.14956 0.15319 Eigenvalues --- 0.15483 0.15621 0.15782 0.15838 0.15961 Eigenvalues --- 0.15986 0.16009 0.16066 0.16352 0.17742 Eigenvalues --- 0.18108 0.18753 0.19951 0.20495 0.20897 Eigenvalues --- 0.21614 0.21853 0.22360 0.22560 0.22944 Eigenvalues --- 0.23000 0.23570 0.24280 0.24556 0.24817 Eigenvalues --- 0.24869 0.25062 0.25542 0.25935 0.26695 Eigenvalues --- 0.28347 0.29260 0.29797 0.30164 0.31246 Eigenvalues --- 0.32460 0.33184 0.33280 0.34181 0.34313 Eigenvalues --- 0.34458 0.34664 0.35133 0.35192 0.35460 Eigenvalues --- 0.35494 0.35519 0.35573 0.35594 0.35632 Eigenvalues --- 0.35785 0.35957 0.36140 0.36531 0.36658 Eigenvalues --- 0.37731 0.38001 0.39401 0.41513 0.42400 Eigenvalues --- 0.43006 0.43341 0.44282 0.45414 0.45741 Eigenvalues --- 0.45999 0.46914 0.47158 0.47575 0.47829 Eigenvalues --- 0.48382 0.49170 0.49370 0.49991 0.51859 Eigenvalues --- 0.52047 0.53090 0.54427 0.55748 0.59309 Eigenvalues --- 0.60036 0.65347 1.30391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-4.72381600D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43451 0.04284 0.06595 0.01462 0.44208 Iteration 1 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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-3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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 0.000008 0.000004 NO Predicted change in Energy=-8.966668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992087 7.926244 6.673695 2 9 0 -2.014837 10.809357 2.836353 3 9 0 2.403561 9.481228 -0.007307 4 8 0 1.073325 8.394743 4.462050 5 7 0 1.118724 11.163835 5.087792 6 7 0 2.143234 10.900678 5.930132 7 7 0 2.713890 12.533226 4.472625 8 7 0 -0.509835 7.358281 6.485082 9 7 0 3.787389 4.284603 11.983375 10 6 0 3.070919 11.746363 5.522148 11 6 0 1.479629 12.132306 4.227391 12 6 0 -0.105598 10.394863 5.142199 13 6 0 -0.065294 9.168647 4.189081 14 6 0 -1.364273 8.316387 4.369070 15 6 0 -1.369610 7.100452 3.431416 16 6 0 -1.497267 7.857341 5.797628 17 6 0 -2.208352 7.236639 8.038632 18 6 0 -0.889748 7.008713 7.764425 19 6 0 2.997202 4.747596 11.271978 20 6 0 0.110850 6.432132 8.681622 21 6 0 -0.107476 6.402882 10.064234 22 6 0 0.833229 5.848443 10.917197 23 6 0 2.017875 5.319971 10.391898 24 6 0 2.251841 5.352224 9.013042 25 6 0 1.301850 5.905468 8.168709 26 6 0 0.057831 9.654018 2.747342 27 6 0 1.183265 9.331012 1.991464 28 6 0 1.306141 9.807518 0.696395 29 6 0 0.343037 10.607137 0.103589 30 6 0 -0.785388 10.935812 0.846436 31 6 0 -0.906450 10.458282 2.140032 32 1 0 4.037445 11.801983 6.002446 33 1 0 0.820420 12.508992 3.458585 34 1 0 0.916333 7.957457 5.317651 35 1 0 -2.220434 8.952049 4.132481 36 1 0 -2.756598 7.023068 8.943975 37 1 0 -1.010519 6.831388 10.484954 38 1 0 0.658952 5.831159 11.986851 39 1 0 3.171048 4.943596 8.609179 40 1 0 1.477145 5.927205 7.099633 41 1 0 1.959033 8.713492 2.423643 42 1 0 0.474330 10.962669 -0.911105 43 1 0 -1.570788 11.558092 0.434467 44 1 0 -0.944907 11.045776 4.894982 45 1 0 -0.214875 10.059252 6.173892 46 1 0 -0.487702 6.482561 3.612511 47 1 0 -2.263827 6.495547 3.598429 48 1 0 -1.361994 7.422320 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898220 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651714 4.243819 4.788019 0.000000 5 N 5.467711 3.874770 5.517427 2.839275 0.000000 6 N 5.980942 5.183567 6.110302 3.095105 1.352187 7 N 7.656838 5.292445 5.429621 4.451809 2.190482 8 N 2.553376 5.242917 7.426028 2.770074 4.368852 9 N 9.349627 12.645405 13.141398 8.990535 10.099242 10 C 7.258058 5.827212 6.012576 4.043210 2.083043 11 C 6.608449 3.987038 5.080800 3.766898 1.344796 12 C 4.095288 3.022239 5.800691 2.419285 1.446805 13 C 4.035219 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997891 5.891188 2.440629 3.845751 15 C 3.718432 3.811350 5.632915 2.950479 5.044450 16 C 1.733991 4.213245 7.179885 2.946272 4.275534 17 C 1.718385 6.313911 9.541753 4.990245 5.932939 18 C 2.539957 6.324288 8.795399 4.084167 5.335108 19 C 8.192654 11.533657 12.246712 7.961036 9.107193 20 C 3.986522 7.605644 9.489520 4.752156 6.026645 21 C 4.705036 8.677403 10.826701 6.061870 6.995372 22 C 6.079276 9.900616 11.619288 6.943357 7.894103 23 C 6.761465 10.172630 11.207510 6.746073 7.943096 24 C 6.292606 9.280966 9.921612 5.599763 7.103969 25 C 4.975589 7.967595 8.991500 4.470798 6.097214 26 C 5.263407 2.374592 3.622209 2.357376 2.980393 27 C 6.428859 3.623147 2.346651 2.644330 3.598702 28 C 7.598820 4.075782 1.343872 4.028684 4.599900 29 C 7.840698 3.615033 2.350686 4.942084 5.074828 30 C 6.919824 2.342500 3.607504 4.794216 4.654754 31 C 5.595998 1.355226 4.064710 3.683676 3.645329 32 H 8.055200 6.902143 6.646248 4.771594 3.124541 33 H 6.773015 3.363721 4.866836 4.242399 2.133717 34 H 4.137097 4.783506 5.734885 0.973612 3.220972 35 H 2.847015 2.274162 6.228901 3.356793 4.117596 36 H 2.454659 7.224212 10.620511 6.052888 6.858151 37 H 4.432946 8.679516 11.347472 6.562153 7.241073 38 H 6.778575 10.754684 12.658061 7.960295 8.731887 39 H 7.115231 9.727594 9.768469 5.788743 7.436638 40 H 4.914429 7.362398 7.999870 3.634372 5.621234 41 H 6.572389 4.511610 2.587768 2.245258 3.715910 42 H 8.874971 4.501433 2.594888 5.985301 6.036760 43 H 7.357879 2.554768 4.505993 5.763639 5.389095 44 H 4.133551 2.332081 6.139420 3.359861 2.075979 45 H 3.537292 3.865448 6.737769 2.713015 2.044066 46 H 4.210346 4.653572 5.518559 2.610548 5.164435 47 H 3.469080 4.387677 6.610607 3.935654 5.954223 48 H 4.613161 3.478441 4.914709 3.343574 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420471 0.000000 9 N 9.116877 11.207299 7.625278 0.000000 10 C 1.319937 1.359456 5.744937 9.896396 0.000000 11 C 2.203772 1.320711 5.643266 11.272422 2.087475 12 C 2.435966 3.601449 3.344783 9.964552 3.472920 13 C 3.302845 4.373174 2.957476 9.972366 4.272882 14 C 4.627967 5.867186 2.474983 10.038553 5.724094 15 C 5.746771 6.875618 3.182855 10.375917 6.758250 16 C 4.746863 6.430660 1.302565 8.885691 6.005723 17 C 6.066898 8.062177 2.305054 7.760439 7.385188 18 C 5.264124 7.371730 1.379584 6.862647 6.569629 19 C 8.192984 10.340576 6.483005 1.159674 9.058075 20 C 5.627538 7.855878 2.463289 5.387985 6.854585 21 C 6.510504 8.763978 3.726259 4.831168 7.699710 22 C 7.218864 9.473949 4.871045 3.508474 8.300558 23 C 7.146143 9.356991 5.080083 2.595374 8.131536 24 C 6.348344 8.508564 4.247553 3.510071 7.330910 25 C 5.538165 7.718942 2.868357 4.832886 6.652063 26 C 4.004150 4.280314 4.423047 11.315676 4.599581 27 C 4.347241 4.330491 5.191422 11.492867 4.675777 28 C 5.411813 4.865301 6.542585 12.808399 5.491944 29 C 6.105365 5.330969 7.211513 13.891268 6.172516 30 C 5.867028 5.286390 6.683485 13.754282 6.114767 31 C 4.884787 4.780507 5.352267 12.531474 5.377483 32 H 2.098956 2.151015 6.376299 9.609633 1.080719 33 H 3.231882 2.148044 6.120383 12.211287 3.147164 34 H 3.246994 4.988281 1.938004 8.134168 4.363470 35 H 5.105909 6.106397 3.316772 10.932316 6.143109 36 H 6.937396 8.959969 3.347606 7.717572 8.244900 37 H 6.873985 9.084618 4.065376 5.634829 8.089781 38 H 8.036601 10.276384 5.828176 3.489838 9.088433 39 H 6.612150 8.655782 4.887883 3.492756 7.471107 40 H 5.152363 7.215970 2.524627 5.646796 6.236279 41 H 4.136808 4.399830 4.942387 10.693289 4.476084 42 H 7.042131 6.038777 8.286360 14.894312 6.981632 43 H 6.665470 5.967920 7.441369 14.662571 6.889512 44 H 3.260246 3.972113 4.039223 10.879034 4.124441 45 H 2.515570 4.194344 2.734792 9.116731 3.750674 46 H 5.640297 6.899314 3.003171 9.652916 6.634614 47 H 6.653135 7.873719 3.486196 10.574157 7.728601 48 H 6.077394 6.861580 4.185589 11.333102 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559829 1.535487 0.000000 16 C 5.440853 2.967381 2.521408 1.506384 2.487597 17 C 7.217639 4.773393 4.810862 3.917144 4.684920 18 C 6.661514 4.353961 4.257714 3.669281 4.360465 19 C 10.318100 8.893434 8.893369 8.911166 9.277898 20 C 7.362453 5.317669 5.263314 4.931989 5.495733 21 C 8.331503 6.337376 6.493740 6.138073 6.787773 22 C 9.200993 7.409583 7.556365 7.334694 7.902971 23 C 9.203193 7.604144 7.591235 7.529403 7.943141 24 C 8.334763 6.780055 6.573036 6.590070 6.879372 25 C 7.371506 5.594223 5.324929 5.230488 5.568360 26 C 3.217757 2.512150 1.526222 2.538038 3.004371 27 C 3.596449 3.566522 2.532742 3.629383 3.683209 28 C 4.231154 4.701399 3.806290 4.779448 4.687023 29 C 4.541335 5.062996 4.350544 5.133885 5.128785 30 C 4.241786 4.382730 3.848984 4.427803 4.661912 31 C 3.585079 3.107796 2.563064 3.125047 3.627286 32 H 3.130872 4.459239 5.201464 6.632937 7.612545 33 H 1.080514 2.856853 3.532141 4.814541 5.835176 34 H 4.351475 2.648787 1.924642 2.495957 3.085105 35 H 4.879909 2.752050 2.166736 1.092269 2.154949 36 H 8.142242 5.731518 5.869893 4.953888 5.684895 37 H 8.570745 6.485543 6.781906 6.303523 7.067796 38 H 10.029317 8.262033 8.512848 8.264405 8.883786 39 H 8.587114 7.243802 6.918254 7.065649 7.216567 40 H 6.837621 5.128020 4.621405 4.608451 4.789190 41 H 3.895076 3.805293 2.724305 3.871271 3.833715 42 H 5.364961 6.107472 5.433378 6.185750 6.097074 43 H 4.901125 5.065829 4.698200 5.102195 5.375196 44 H 2.739452 1.090525 2.189892 2.811052 4.229418 45 H 3.310251 1.090397 2.180602 2.759724 4.196318 46 H 6.013991 4.218063 2.779554 2.168796 1.091947 47 H 6.795741 4.716550 3.511108 2.172221 1.092441 48 H 5.800294 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717085 3.035110 2.503618 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939009 3.764649 2.454369 2.420719 25 C 4.155344 3.756388 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265587 6.752706 27 C 4.883016 7.242769 6.558776 10.508378 7.369654 28 C 6.138800 8.536365 7.912793 11.845060 8.751331 29 C 6.585605 8.990816 8.553177 12.888434 9.542916 30 C 5.873505 8.211966 7.955600 12.700154 9.081658 31 C 4.526806 6.845978 6.598000 11.456128 7.748366 32 H 6.799647 7.999900 7.096284 8.866479 7.171572 33 H 5.699181 7.612358 7.191524 11.226164 8.044367 34 H 2.462898 4.205588 3.185710 7.077233 3.780439 35 H 2.119923 4.266239 4.328775 9.791505 5.699084 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822916 2.753820 2.728976 4.585130 2.160759 38 H 6.860115 5.077916 4.649085 2.674428 3.403839 39 H 6.179635 5.875501 4.633399 2.675656 3.403791 40 H 3.777270 4.022340 2.685850 4.594618 2.150442 41 H 4.905383 7.146768 6.288544 9.751880 6.912502 42 H 7.650971 10.058721 9.631163 13.907534 10.615003 43 H 6.516477 8.769537 8.653840 13.590475 9.854894 44 H 3.359463 5.097877 4.953244 9.791494 6.061269 45 H 2.575756 3.926621 3.505858 8.032534 4.421630 46 H 2.771999 4.808307 4.204386 8.591978 5.104576 47 H 2.697883 4.501966 4.416667 9.466631 5.610879 48 H 3.440267 5.717019 5.413290 10.251238 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008377 9.046003 9.003609 7.910632 6.707490 27 C 8.683869 9.587467 9.346247 8.140956 7.064473 28 C 10.067088 10.970994 10.707354 9.482120 8.429798 29 C 10.820960 11.824533 11.687965 10.518365 9.384625 30 C 10.294407 11.398310 11.424176 10.348655 9.125601 31 C 8.937427 10.065571 10.151217 9.126056 7.870810 32 H 7.926461 8.358613 8.084704 7.338356 6.851647 33 H 9.043239 9.999699 10.059163 9.171712 8.125489 34 H 5.098522 5.984125 5.823891 4.714524 3.533810 35 H 6.793271 8.061612 8.386630 7.535241 6.162733 36 H 2.942356 4.261480 5.271871 5.280242 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245484 9.034180 8.660978 7.402975 6.428272 42 H 11.899084 12.891580 12.727154 11.537995 10.426077 43 H 11.020430 12.176494 12.285890 11.256875 10.001135 44 H 6.998494 8.151141 8.472249 7.719724 6.495226 45 H 5.339976 6.428715 6.725886 6.025079 4.851151 46 H 6.463408 7.450194 7.320493 6.160234 4.928942 47 H 6.816529 7.973385 8.115798 7.142582 5.826637 48 H 7.844927 8.947018 8.939309 7.825651 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571964 5.508178 6.292224 7.062069 7.112974 33 H 3.039455 3.519042 3.894044 3.885994 3.446278 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757148 4.038903 4.997524 5.053977 4.097898 36 H 7.296655 8.317845 9.606330 10.030241 9.206811 37 H 8.305374 9.121413 10.490002 11.129292 10.478454 38 H 10.017191 10.603379 11.987689 12.810999 12.339062 39 H 8.138878 8.185039 9.473530 10.602755 10.574508 40 H 5.903052 6.145377 7.489160 8.493091 8.325122 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987474 4.922259 4.980829 4.053179 45 H 3.461188 4.469657 5.690327 6.120459 5.429146 46 H 3.332306 3.678804 4.772520 5.478576 5.250832 47 H 4.011282 4.743905 5.668829 5.992898 5.429107 48 H 2.669411 3.205997 3.958344 4.274011 3.879751 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987654 4.161772 0.000000 34 H 4.435530 4.999067 4.917500 0.000000 35 H 2.822259 7.126005 4.727872 3.497592 0.000000 36 H 7.843301 8.811904 8.542829 5.245353 5.211421 37 H 9.099610 8.383414 9.217233 5.628659 6.805513 38 H 10.991842 9.103739 10.832860 7.004685 8.928715 39 H 9.428023 7.388044 9.449302 5.000126 8.073203 40 H 7.128101 6.501691 7.550394 2.758966 5.623679 41 H 3.366856 5.163953 4.095530 3.167664 4.521613 42 H 3.386798 7.822878 4.648127 6.929940 6.061527 43 H 2.135388 7.906589 3.970815 6.557121 4.570428 44 H 2.817158 5.159666 2.705664 3.630506 2.567503 45 H 4.112119 4.598775 3.800783 2.535808 3.068473 46 H 4.260270 7.381396 6.168691 2.655962 3.061226 47 H 4.435387 8.581584 6.759708 3.899528 2.514259 48 H 3.079919 7.835949 5.637735 3.749934 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336696 0.000000 38 H 4.727126 2.458309 0.000000 39 H 6.290730 4.956591 4.301984 0.000000 40 H 4.746272 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794617 10.072389 7.344519 5.464476 42 H 11.094230 12.212387 13.882498 11.581767 9.514907 43 H 9.715159 11.120608 13.085377 11.535272 9.242360 44 H 5.988217 7.000939 8.947580 8.244571 6.076725 45 H 4.832404 5.444025 7.240914 6.600382 4.560016 46 H 5.819325 6.901122 8.477542 6.381344 4.040923 47 H 5.394068 7.007695 8.907843 7.553412 5.155221 48 H 6.714880 8.126434 9.937833 8.087019 5.700771 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977607 4.533254 0.000000 45 H 4.538867 7.175538 6.084901 1.772508 0.000000 46 H 3.518092 6.438942 6.085561 4.762006 4.407701 47 H 4.912428 6.912928 6.010019 4.911739 4.850897 48 H 3.563375 5.175712 4.578555 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412115475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987579624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000001 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2595 484. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000013 0.000001314 0.000000796 2 9 0.000000364 0.000001612 0.000001065 3 9 -0.000001060 0.000000075 -0.000000386 4 8 -0.000000319 -0.000000191 -0.000000226 5 7 0.000001161 -0.000000163 0.000000341 6 7 0.000001325 -0.000000952 0.000000129 7 7 0.000001563 -0.000001049 0.000000000 8 7 -0.000000216 0.000000187 0.000000000 9 7 -0.000000119 -0.000002871 -0.000001701 10 6 0.000001460 -0.000001292 -0.000000113 11 6 0.000001408 -0.000000251 0.000000288 12 6 0.000000849 0.000000294 0.000000500 13 6 -0.000000095 0.000000425 0.000000244 14 6 -0.000000386 0.000001023 0.000000428 15 6 -0.000001262 0.000001216 0.000000189 16 6 -0.000000305 0.000000874 0.000000410 17 6 0.000000168 0.000000735 0.000000417 18 6 -0.000000101 0.000000044 0.000000085 19 6 -0.000000259 -0.000002401 -0.000001478 20 6 -0.000000138 -0.000000467 -0.000000363 21 6 0.000000220 -0.000000757 -0.000000336 22 6 0.000000183 -0.000001250 -0.000000659 23 6 -0.000000071 -0.000001750 -0.000001083 24 6 -0.000000542 -0.000001574 -0.000001139 25 6 -0.000000449 -0.000000914 -0.000000789 26 6 -0.000000229 0.000000622 0.000000214 27 6 -0.000000546 0.000000242 -0.000000097 28 6 -0.000000688 0.000000480 -0.000000005 29 6 -0.000000484 0.000001030 0.000000386 30 6 -0.000000123 0.000001418 0.000000830 31 6 -0.000000061 0.000001244 0.000000648 32 1 0.000001683 -0.000001855 -0.000000389 33 1 0.000001358 0.000000172 0.000000652 34 1 -0.000000308 -0.000000251 -0.000000264 35 1 -0.000000159 0.000001432 0.000000791 36 1 0.000000243 0.000000789 0.000000538 37 1 0.000000604 -0.000000374 0.000000048 38 1 0.000000526 -0.000001421 -0.000000585 39 1 -0.000000792 -0.000001919 -0.000001464 40 1 -0.000000767 -0.000000856 -0.000000794 41 1 -0.000000756 -0.000000181 -0.000000405 42 1 -0.000000598 0.000001160 0.000000439 43 1 0.000000046 0.000001866 0.000001123 44 1 0.000001022 0.000000691 0.000000831 45 1 0.000000901 0.000000102 0.000000476 46 1 -0.000001432 0.000000712 -0.000000173 47 1 -0.000001452 0.000001590 0.000000321 48 1 -0.000001357 0.000001384 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000893 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 0.000000229 RMS 0.000000054 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 20 21 22 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 19 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= -1.50D-10 DEPred=-8.97D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00003 0.00208 0.00221 0.00337 Eigenvalues --- 0.00455 0.00575 0.00650 0.00872 0.01042 Eigenvalues --- 0.01476 0.01766 0.01794 0.01905 0.02015 Eigenvalues --- 0.02048 0.02084 0.02126 0.02147 0.02166 Eigenvalues --- 0.02174 0.02198 0.02211 0.02222 0.02233 Eigenvalues --- 0.02243 0.02273 0.02325 0.02389 0.02412 Eigenvalues --- 0.02568 0.02734 0.03431 0.03477 0.03885 Eigenvalues --- 0.04305 0.04819 0.04980 0.05194 0.05409 Eigenvalues --- 0.05530 0.05792 0.06233 0.06588 0.06995 Eigenvalues --- 0.07502 0.07915 0.08099 0.08812 0.10657 Eigenvalues --- 0.11903 0.12863 0.14158 0.14316 0.14895 Eigenvalues --- 0.15375 0.15400 0.15668 0.15843 0.15972 Eigenvalues --- 0.15988 0.16007 0.16041 0.16184 0.17639 Eigenvalues --- 0.17972 0.19029 0.19197 0.19536 0.21082 Eigenvalues --- 0.21412 0.21561 0.22075 0.22653 0.22791 Eigenvalues --- 0.22947 0.23055 0.23623 0.24421 0.24490 Eigenvalues --- 0.24720 0.24987 0.25376 0.25894 0.26532 Eigenvalues --- 0.27338 0.28675 0.29228 0.29742 0.31179 Eigenvalues --- 0.31783 0.33006 0.33324 0.33945 0.34110 Eigenvalues --- 0.34379 0.34498 0.34694 0.34816 0.35454 Eigenvalues --- 0.35486 0.35504 0.35546 0.35572 0.35624 Eigenvalues --- 0.35765 0.35865 0.36013 0.36294 0.36785 Eigenvalues --- 0.37953 0.38449 0.40618 0.41502 0.42231 Eigenvalues --- 0.42589 0.43154 0.43761 0.45235 0.45550 Eigenvalues --- 0.45901 0.46809 0.47208 0.47296 0.47858 Eigenvalues --- 0.48182 0.48710 0.49614 0.50287 0.50773 Eigenvalues --- 0.53067 0.53309 0.54810 0.56935 0.59557 Eigenvalues --- 0.61808 0.67197 1.28783 Eigenvalue 1 is 2.91D-13 Eigenvector: D63 D67 D65 D64 D68 1 -0.32117 -0.31878 -0.29915 -0.26126 -0.25886 D66 D73 D74 D31 D32 1 -0.23924 -0.18035 -0.15677 -0.15175 -0.15116 Eigenvalue 2 is 3.29D-05 Eigenvector: D18 D17 D19 D15 D14 1 0.37528 0.37398 0.37168 0.26414 0.26284 D16 D65 D63 D52 D7 1 0.26054 -0.15040 -0.15007 -0.13655 -0.13539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-3.25792322D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.95586 0.96740 0.06352 -1.99012 0.00334 Iteration 1 RMS(Cart)= 0.00008080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.552455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992133 7.926100 6.673646 2 9 0 -2.014806 10.809438 2.836412 3 9 0 2.403473 9.481149 -0.007360 4 8 0 1.073318 8.394725 4.462028 5 7 0 1.118766 11.163803 5.087796 6 7 0 2.143256 10.900661 5.930164 7 7 0 2.713972 12.533132 4.472592 8 7 0 -0.509833 7.358327 6.485095 9 7 0 3.787407 4.284718 11.983415 10 6 0 3.070966 11.746308 5.522156 11 6 0 1.479707 12.132221 4.227352 12 6 0 -0.105566 10.394852 5.142219 13 6 0 -0.065294 9.168649 4.189086 14 6 0 -1.364283 8.316407 4.369072 15 6 0 -1.369642 7.100487 3.431398 16 6 0 -1.497279 7.857330 5.797623 17 6 0 -2.208391 7.236504 8.038585 18 6 0 -0.889761 7.008689 7.764413 19 6 0 2.997213 4.747688 11.272009 20 6 0 0.110847 6.432144 8.681623 21 6 0 -0.107522 6.402832 10.064226 22 6 0 0.833188 5.848417 10.917200 23 6 0 2.017885 5.320040 10.391920 24 6 0 2.251895 5.352363 9.013073 25 6 0 1.301896 5.905575 8.168729 26 6 0 0.057822 9.654030 2.747351 27 6 0 1.183221 9.330977 1.991441 28 6 0 1.306087 9.807487 0.696374 29 6 0 0.343007 10.607159 0.103598 30 6 0 -0.785386 10.935878 0.846476 31 6 0 -0.906442 10.458338 2.140069 32 1 0 4.037483 11.801933 6.002471 33 1 0 0.820523 12.508886 3.458514 34 1 0 0.916327 7.957435 5.317628 35 1 0 -2.220437 8.952085 4.132496 36 1 0 -2.756649 7.022859 8.943905 37 1 0 -1.010607 6.831266 10.484931 38 1 0 0.658875 5.831080 11.986847 39 1 0 3.171142 4.943808 8.609226 40 1 0 1.477224 5.927361 7.099659 41 1 0 1.958970 8.713416 2.423596 42 1 0 0.474294 10.962695 -0.911094 43 1 0 -1.570768 11.558199 0.434533 44 1 0 -0.944873 11.045777 4.895028 45 1 0 -0.214826 10.059231 6.173909 46 1 0 -0.487736 6.482586 3.612474 47 1 0 -2.263862 6.495588 3.598411 48 1 0 -1.362034 7.422372 2.387646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898283 0.000000 3 F 8.727347 5.419647 0.000000 4 O 4.651747 4.243816 4.788012 0.000000 5 N 5.467827 3.874736 5.517464 2.839269 0.000000 6 N 5.981053 5.183541 6.110394 3.095143 1.352186 7 N 7.656959 5.292404 5.429638 4.451772 2.190484 8 N 2.553376 5.242899 7.426015 2.770070 4.368801 9 N 9.349624 12.645367 13.141418 8.990534 10.099159 10 C 7.258174 5.827179 6.012657 4.043214 2.083042 11 C 6.608568 3.986990 5.080778 3.766843 1.344796 12 C 4.095397 3.022221 5.800715 2.419285 1.446803 13 C 4.035264 2.884876 4.878793 1.403529 2.488036 14 C 2.848385 2.997904 5.891160 2.440630 3.845747 15 C 3.718371 3.811372 5.632850 2.950475 5.044439 16 C 1.733994 4.213258 7.179866 2.946281 4.275548 17 C 1.718386 6.313948 9.541748 4.990276 5.933027 18 C 2.539957 6.324288 8.795391 4.084180 5.335114 19 C 8.192650 11.533623 12.246729 7.961036 9.107118 20 C 3.986522 7.605628 9.489520 4.752163 6.026615 21 C 4.705035 8.677396 10.826725 6.061901 6.995391 22 C 6.079276 9.900603 11.619318 6.943385 7.894102 23 C 6.761463 10.172600 11.207521 6.746074 7.943029 24 C 6.292604 9.280924 9.921596 5.599734 7.103846 25 C 4.975588 7.967559 8.991476 4.470766 6.097102 26 C 5.263437 2.374592 3.622209 2.357372 2.980387 27 C 6.428865 3.623148 2.346651 2.644323 3.598725 28 C 7.598822 4.075782 1.343872 4.028676 4.599921 29 C 7.840712 3.615034 2.350687 4.942078 5.074829 30 C 6.919857 2.342501 3.607504 4.794211 4.654734 31 C 5.596040 1.355226 4.064712 3.683672 3.645304 32 H 8.055312 6.902114 6.646360 4.771615 3.124540 33 H 6.773134 3.363662 4.866744 4.242319 2.133719 34 H 4.137128 4.783502 5.734876 0.973612 3.220963 35 H 2.847034 2.274176 6.228873 3.356793 4.117593 36 H 2.454663 7.224263 10.620508 6.052923 6.858267 37 H 4.432945 8.679523 11.347511 6.562203 7.241145 38 H 6.778575 10.754677 12.658106 7.960336 8.731915 39 H 7.115229 9.727540 9.768435 5.788690 7.436468 40 H 4.914427 7.362351 7.999817 3.634298 5.621069 41 H 6.572382 4.511610 2.587769 2.245250 3.715952 42 H 8.874983 4.501435 2.594888 5.985294 6.036761 43 H 7.357918 2.554767 4.505995 5.763634 5.389063 44 H 4.133660 2.332062 6.139453 3.359861 2.075981 45 H 3.537431 3.865439 6.737785 2.713011 2.044062 46 H 4.210286 4.653586 5.518484 2.610537 5.164419 47 H 3.468979 4.387707 6.610535 3.935648 5.954215 48 H 4.613108 3.478465 4.914637 3.343571 5.238653 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460377 6.420412 0.000000 9 N 9.116786 11.207188 7.625278 0.000000 10 C 1.319937 1.359457 5.744889 9.896286 0.000000 11 C 2.203771 1.320712 5.643202 11.272324 2.087475 12 C 2.435960 3.601449 3.344732 9.964484 3.472915 13 C 3.302865 4.373150 2.957454 9.972344 4.272883 14 C 4.627982 5.867168 2.474986 10.038558 5.724095 15 C 5.746791 6.875581 3.182894 10.375968 6.758248 16 C 4.746886 6.430666 1.302563 8.885690 6.005738 17 C 6.066986 8.062272 2.305054 7.760433 7.385280 18 C 5.264135 7.371733 1.379583 6.862645 6.569636 19 C 8.192902 10.340476 6.483006 1.159675 9.057977 20 C 5.627509 7.855842 2.463289 5.387984 6.854551 21 C 6.510526 8.764005 3.726259 4.831166 7.699735 22 C 7.218863 9.473951 4.871046 3.508472 8.300558 23 C 7.146070 9.356906 5.080084 2.595372 8.131452 24 C 6.348208 8.508404 4.247554 3.510070 7.330751 25 C 5.538046 7.718802 2.868358 4.832884 6.651926 26 C 4.004176 4.280282 4.423032 11.315662 4.599588 27 C 4.347311 4.330486 5.191406 11.492870 4.675827 28 C 5.411880 4.865295 6.542572 12.808405 5.491994 29 C 6.105400 5.330943 7.211501 13.891264 6.172535 30 C 5.867032 5.286345 6.683474 13.754264 6.114755 31 C 4.884785 4.780463 5.352253 12.531451 5.377467 32 H 2.098956 2.151015 6.376256 9.609513 1.080719 33 H 3.231882 2.148044 6.120318 12.211195 3.147163 34 H 3.247019 4.988247 1.937999 8.134166 4.363468 35 H 5.105915 6.106386 3.316768 10.932311 6.143108 36 H 6.937510 8.960103 3.347606 7.717559 8.245024 37 H 6.874063 9.084712 4.065373 5.634829 8.089871 38 H 8.036632 10.276427 5.828177 3.489837 9.088473 39 H 6.611960 8.655552 4.887884 3.492755 7.470880 40 H 5.152187 7.215763 2.524628 5.646795 6.236079 41 H 4.136909 4.399845 4.942370 10.693301 4.476164 42 H 7.042166 6.038750 8.286349 14.894310 6.981652 43 H 6.665455 5.967865 7.441357 14.662545 6.889484 44 H 3.260231 3.972130 4.039166 10.878954 4.124438 45 H 2.515545 4.194344 2.734730 9.116646 3.750658 46 H 5.640319 6.899264 3.003225 9.652985 6.634607 47 H 6.653152 7.873688 3.486242 10.574218 7.728599 48 H 6.077416 6.861537 4.185623 11.333155 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342342 1.553596 0.000000 14 C 4.761177 2.549914 1.563996 0.000000 15 C 5.837009 3.921433 2.559825 1.535487 0.000000 16 C 5.440854 2.967396 2.521414 1.506385 2.487593 17 C 7.217729 4.773466 4.810893 3.917146 4.684888 18 C 6.661514 4.353960 4.257715 3.669283 4.360474 19 C 10.318011 8.893371 8.893349 8.911170 9.277946 20 C 7.362417 5.317638 5.263304 4.931993 5.495761 21 C 8.331525 6.337380 6.493751 6.138078 6.787789 22 C 9.200992 7.409571 7.556370 7.334701 7.902997 23 C 9.203116 7.604086 7.591217 7.529408 7.943185 24 C 8.334619 6.779959 6.572995 6.590072 6.879431 25 C 7.371377 5.594133 5.324887 5.230489 5.568414 26 C 3.217700 2.512152 1.526222 2.538031 3.004356 27 C 3.596411 3.566540 2.532742 3.629361 3.683160 28 C 4.231115 4.701415 3.806290 4.779426 4.686975 29 C 4.541282 5.063002 4.350544 5.133873 5.128759 30 C 4.241722 4.382724 3.848984 4.427803 4.661910 31 C 3.585016 3.107786 2.563064 3.125051 3.627292 32 H 3.130872 4.459234 5.201474 6.632946 7.612556 33 H 1.080515 2.856858 3.532080 4.814496 5.835095 34 H 4.351429 2.648780 1.924637 2.495958 3.085106 35 H 4.879890 2.752053 2.166735 1.092270 2.154949 36 H 8.142368 5.731613 5.869932 4.953892 5.684852 37 H 8.570828 6.485586 6.781935 6.303528 7.067794 38 H 10.029353 8.262041 8.512865 8.264413 8.883805 39 H 8.586911 7.243675 6.918196 7.065650 7.216639 40 H 6.837429 5.127892 4.621336 4.608450 4.789260 41 H 3.895055 3.805318 2.724305 3.871241 3.833649 42 H 5.364912 6.107478 5.433378 6.185739 6.097048 43 H 4.901059 5.065816 4.698198 5.102200 5.375206 44 H 2.739478 1.090524 2.189891 2.811050 4.229415 45 H 3.310259 1.090396 2.180600 2.759733 4.196323 46 H 6.013924 4.218056 2.779545 2.168795 1.091947 47 H 6.795698 4.716551 3.511104 2.172220 1.092440 48 H 5.800231 4.242879 2.824217 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735583 6.614194 5.702976 0.000000 20 C 3.596481 2.537589 1.474752 4.228310 0.000000 21 C 4.717085 3.035108 2.503618 3.719896 1.400049 22 C 5.973013 4.411849 3.775560 2.453671 2.420810 23 C 6.316786 5.203117 4.267286 1.435698 2.792613 24 C 5.538076 4.939005 3.764648 2.454368 2.420718 25 C 4.155343 3.756385 2.486703 3.720907 1.399619 26 C 3.866604 6.243182 5.750362 10.265575 6.752699 27 C 4.883004 7.242776 6.558771 10.508380 7.369650 28 C 6.138788 8.536368 7.912788 11.845065 8.751328 29 C 6.585600 8.990827 8.553175 12.888430 9.542911 30 C 5.873509 8.211988 7.955600 12.700138 9.081651 31 C 4.526812 6.846004 6.598000 11.456107 7.748357 32 H 6.799665 7.999990 7.096292 8.866373 7.171538 33 H 5.699176 7.612449 7.191523 11.226081 8.044333 34 H 2.462907 4.205617 3.185723 7.077233 3.780446 35 H 2.119927 4.266250 4.328776 9.791500 5.699082 36 H 3.490193 1.079738 2.208319 6.610856 2.939433 37 H 4.822916 2.753818 2.728975 4.585130 2.160759 38 H 6.860116 5.077914 4.649085 2.674427 3.403840 39 H 6.179633 5.875496 4.633397 2.675655 3.403790 40 H 3.777267 4.022337 2.685849 4.594617 2.150442 41 H 4.905364 7.146766 6.288536 9.751890 6.912500 42 H 7.650966 10.058731 9.631160 13.907532 10.614999 43 H 6.516484 8.769562 8.653840 13.590453 9.854885 44 H 3.359468 5.097940 4.953231 9.791418 6.061225 45 H 2.575780 3.926717 3.505859 8.032454 4.421589 46 H 2.771998 4.808275 4.204403 8.592044 5.104617 47 H 2.697874 4.501909 4.416673 9.466688 5.610910 48 H 3.440265 5.716991 5.413299 10.251287 6.539425 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788736 2.407918 1.386167 0.000000 26 C 8.008389 9.046011 9.003597 7.910599 6.707457 27 C 8.683888 9.587488 9.346247 8.140931 7.064443 28 C 10.067107 10.971015 10.707355 9.482098 8.429771 29 C 10.820973 11.824546 11.687960 10.518340 9.384599 30 C 10.294413 11.398313 11.424162 10.348625 9.125573 31 C 8.937431 10.065571 10.151199 9.126021 7.870778 32 H 7.926488 8.358614 8.084614 7.338188 6.851507 33 H 9.043262 9.999700 10.059091 9.171574 8.125365 34 H 5.098554 5.984152 5.823892 4.714494 3.533776 35 H 6.793270 8.061612 8.386627 7.535236 6.162729 36 H 2.942351 4.261472 5.271861 5.280233 4.280305 37 H 1.084486 2.133642 3.385885 3.872653 3.401377 38 H 2.147263 1.083896 2.156818 3.407377 3.872603 39 H 3.872391 3.407505 2.156281 1.083985 2.147815 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245509 9.034208 8.660984 7.402951 6.428240 42 H 11.899098 12.891594 12.727151 11.537972 10.426053 43 H 11.020430 12.176491 12.285870 11.256843 10.001107 44 H 6.998479 8.151111 8.472180 7.719624 6.495135 45 H 5.339976 6.428694 6.725812 6.024963 4.851043 46 H 6.463438 7.450237 7.320555 6.160313 4.929014 47 H 6.816537 7.973407 8.115851 7.142660 5.826710 48 H 7.844944 8.947046 8.939354 7.825708 6.543556 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379017 2.720872 2.393843 1.384227 32 H 5.571983 5.508249 6.292298 7.062106 7.112974 33 H 3.039353 3.518943 3.893937 3.885878 3.446163 34 H 3.197154 3.608514 4.993055 5.876721 5.635437 35 H 2.757140 4.038881 4.997502 5.053963 4.097894 36 H 7.296683 8.317856 9.606339 10.030259 9.206843 37 H 8.305402 9.121448 10.490035 11.129318 10.478473 38 H 10.017211 10.603413 11.987723 12.811023 12.339074 39 H 8.138828 8.184995 9.473491 10.602716 10.574464 40 H 5.902995 6.145318 7.489108 8.493046 8.325079 41 H 2.145678 1.081631 2.146287 3.402939 3.867575 42 H 3.907720 3.404379 2.147170 1.083163 2.162537 43 H 3.409881 3.868971 3.377846 2.162529 1.083423 44 H 2.748613 3.987498 4.922284 4.980845 4.053182 45 H 3.461188 4.469667 5.690337 6.120464 5.429143 46 H 3.332286 3.678746 4.772464 5.478544 5.250824 47 H 4.011269 4.743855 5.668777 5.992871 5.429108 48 H 2.669396 3.205943 3.958288 4.273980 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416057 0.000000 33 H 2.987549 4.161771 0.000000 34 H 4.435525 4.999078 4.917437 0.000000 35 H 2.822259 7.126009 4.727845 3.497593 0.000000 36 H 7.843339 8.812026 8.542959 5.245385 5.211438 37 H 9.099628 8.383507 9.217318 5.628708 6.805512 38 H 10.991850 9.103781 10.832899 7.004723 8.928714 39 H 9.427975 7.387800 9.449108 5.000075 8.073197 40 H 7.128053 6.501488 7.550209 2.758884 5.623673 41 H 3.366857 5.164058 4.095450 3.167654 4.521586 42 H 3.386799 7.822917 4.648017 6.929933 6.061513 43 H 2.135387 7.906568 3.970710 6.557115 4.570430 44 H 2.817154 5.159658 2.705712 3.630498 2.567502 45 H 4.112114 4.598753 3.800805 2.535797 3.068487 46 H 4.260269 7.381405 6.168592 2.655960 3.061225 47 H 4.435396 8.581594 6.759642 3.899527 2.514262 48 H 3.079926 7.835962 5.637635 3.749936 2.474142 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727118 2.458311 0.000000 39 H 6.290720 4.956590 4.301983 0.000000 40 H 4.746265 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794657 10.072431 7.344475 5.464407 42 H 11.094246 12.212413 13.882523 11.581730 9.514863 43 H 9.715196 11.120620 13.085380 11.535227 9.242321 44 H 5.988306 7.000961 8.947569 8.244445 6.076606 45 H 4.832525 5.444074 7.240917 6.600235 4.559868 46 H 5.819279 6.901133 8.477576 6.381438 4.041015 47 H 5.393993 7.007674 8.907852 7.553512 5.155322 48 H 6.714841 8.126435 9.937855 8.087089 5.700834 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519448 0.000000 44 H 4.469920 5.977624 4.533248 0.000000 45 H 4.538882 7.175542 6.084892 1.772506 0.000000 46 H 3.518011 6.438909 6.085566 4.761999 4.407699 47 H 4.912358 6.912900 6.010036 4.911739 4.850906 48 H 3.563306 5.175681 4.578567 4.426065 4.754461 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729804 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5423388649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4998851447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000014 -0.000036 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3164 1762. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000672 0.000000704 0.000000600 2 9 0.000000492 0.000002172 0.000001234 3 9 -0.000001356 0.000000246 -0.000000198 4 8 -0.000000523 -0.000000694 0.000001275 5 7 0.000002058 0.000000014 -0.000000434 6 7 0.000002077 -0.000000699 0.000000533 7 7 0.000000535 -0.000002722 -0.000000103 8 7 0.000000621 -0.000001216 -0.000000904 9 7 -0.000000555 -0.000002952 -0.000001959 10 6 0.000002181 -0.000000627 0.000000324 11 6 0.000001785 0.000002084 0.000000702 12 6 -0.000000004 -0.000000363 0.000000033 13 6 -0.000000327 -0.000000031 -0.000001017 14 6 -0.000000214 0.000000916 0.000001359 15 6 -0.000001028 0.000000768 -0.000000155 16 6 -0.000001852 0.000002809 0.000000153 17 6 0.000000445 0.000001343 0.000000311 18 6 -0.000000784 -0.000000560 0.000001072 19 6 0.000001313 -0.000002498 -0.000000484 20 6 0.000000027 -0.000000470 -0.000000187 21 6 0.000000383 -0.000001324 -0.000000545 22 6 -0.000000377 -0.000000470 -0.000001246 23 6 -0.000001024 -0.000001602 -0.000001529 24 6 -0.000000617 -0.000002125 -0.000001394 25 6 -0.000000616 -0.000000272 -0.000000274 26 6 -0.000001323 0.000000910 -0.000000551 27 6 -0.000000535 0.000000618 0.000000123 28 6 -0.000000480 0.000000437 -0.000000364 29 6 -0.000000479 0.000001265 0.000000757 30 6 -0.000000277 0.000001263 0.000001289 31 6 0.000000547 0.000000203 -0.000000057 32 1 0.000001727 -0.000001986 -0.000000456 33 1 0.000001401 -0.000000024 0.000001138 34 1 0.000000097 0.000000153 0.000000124 35 1 -0.000000115 0.000001281 0.000001206 36 1 0.000000313 0.000001150 -0.000000011 37 1 0.000000833 -0.000000330 0.000000152 38 1 0.000000597 -0.000001457 -0.000000327 39 1 -0.000000548 -0.000002078 -0.000001517 40 1 -0.000000608 -0.000001045 -0.000000922 41 1 -0.000000749 0.000000008 -0.000000563 42 1 -0.000000702 0.000001150 0.000000428 43 1 0.000000109 0.000001722 0.000000835 44 1 0.000000848 0.000001013 0.000000484 45 1 0.000000869 -0.000000082 0.000000861 46 1 -0.000001784 0.000000773 -0.000000264 47 1 -0.000001658 0.000001361 0.000000288 48 1 -0.000001396 0.000001262 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002952 RMS 0.000001071 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 0.000002328 RMS 0.000000425 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 4.86D-10 DEPred=-4.55D-11 R=-1.07D+01 Trust test=-1.07D+01 RLast= 3.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00032 0.00245 0.00292 0.00357 Eigenvalues --- 0.00508 0.00602 0.00884 0.00961 0.01219 Eigenvalues --- 0.01320 0.01638 0.01781 0.01864 0.01930 Eigenvalues --- 0.01996 0.02045 0.02130 0.02150 0.02164 Eigenvalues --- 0.02184 0.02199 0.02212 0.02225 0.02239 Eigenvalues --- 0.02253 0.02263 0.02281 0.02353 0.02396 Eigenvalues --- 0.02462 0.02735 0.02982 0.04208 0.04457 Eigenvalues --- 0.04704 0.04875 0.04909 0.05301 0.05408 Eigenvalues --- 0.05536 0.05703 0.06336 0.06582 0.07076 Eigenvalues --- 0.07488 0.08180 0.08414 0.08970 0.10852 Eigenvalues --- 0.11896 0.13555 0.14238 0.14371 0.14863 Eigenvalues --- 0.14971 0.15482 0.15597 0.15799 0.15929 Eigenvalues --- 0.15962 0.15982 0.16013 0.16169 0.16746 Eigenvalues --- 0.17930 0.18239 0.18845 0.19572 0.20596 Eigenvalues --- 0.21426 0.21627 0.21736 0.22298 0.22611 Eigenvalues --- 0.22889 0.23133 0.23458 0.24307 0.24380 Eigenvalues --- 0.24760 0.24975 0.25159 0.25625 0.26989 Eigenvalues --- 0.27664 0.28871 0.29172 0.29693 0.31357 Eigenvalues --- 0.31713 0.33080 0.33651 0.34062 0.34264 Eigenvalues --- 0.34388 0.34588 0.34672 0.34990 0.35369 Eigenvalues --- 0.35443 0.35496 0.35535 0.35580 0.35616 Eigenvalues --- 0.35637 0.35806 0.36370 0.36432 0.36637 Eigenvalues --- 0.37093 0.38246 0.39214 0.40644 0.41911 Eigenvalues --- 0.42206 0.42785 0.42978 0.44145 0.45151 Eigenvalues --- 0.45877 0.46139 0.47080 0.47309 0.47497 Eigenvalues --- 0.47777 0.48397 0.48874 0.49820 0.49833 Eigenvalues --- 0.51973 0.52967 0.53126 0.55065 0.59097 Eigenvalues --- 0.59512 0.66598 1.26327 Eigenvalue 1 is 1.25D-08 Eigenvector: D19 D18 D17 D6 D7 1 0.29523 0.27213 0.25474 -0.21144 -0.20246 D5 D63 D67 D42 D43 1 -0.18441 0.17717 0.16668 -0.16429 -0.16105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-1.10354954D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08455 0.44691 0.54342 0.03517 -0.11004 Iteration 1 RMS(Cart)= 0.00006257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 -0.00001 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 -0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 -0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00001 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D104 3.13656 0.00000 -0.00001 0.00000 -0.00001 3.13655 D105 -0.02330 0.00000 0.00001 0.00000 0.00001 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13281 0.00000 0.00002 0.00000 0.00002 -3.13278 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13200 0.00000 -0.00002 0.00000 -0.00002 3.13198 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00002 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.934030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992097 7.926218 6.673687 2 9 0 -2.014832 10.809371 2.836360 3 9 0 2.403549 9.481217 -0.007314 4 8 0 1.073319 8.394737 4.462045 5 7 0 1.118736 11.163826 5.087794 6 7 0 2.143240 10.900662 5.930139 7 7 0 2.713913 12.533203 4.472630 8 7 0 -0.509838 7.358287 6.485082 9 7 0 3.787403 4.284641 11.983382 10 6 0 3.070933 11.746339 5.522156 11 6 0 1.479650 12.132291 4.227391 12 6 0 -0.105592 10.394863 5.142200 13 6 0 -0.065297 9.168647 4.189080 14 6 0 -1.364279 8.316394 4.369071 15 6 0 -1.369626 7.100463 3.431412 16 6 0 -1.497271 7.857341 5.797628 17 6 0 -2.208361 7.236612 8.038623 18 6 0 -0.889753 7.008705 7.764422 19 6 0 2.997211 4.747624 11.271983 20 6 0 0.110849 6.432132 8.681621 21 6 0 -0.107489 6.402861 10.064231 22 6 0 0.833219 5.848432 10.917196 23 6 0 2.017880 5.319989 10.391901 24 6 0 2.251857 5.352261 9.013047 25 6 0 1.301863 5.905497 8.168713 26 6 0 0.057829 9.654019 2.747342 27 6 0 1.183258 9.331007 1.991460 28 6 0 1.306133 9.807513 0.696391 29 6 0 0.343032 10.607137 0.103588 30 6 0 -0.785388 10.935819 0.846439 31 6 0 -0.906450 10.458288 2.140035 32 1 0 4.037458 11.801953 6.002457 33 1 0 0.820447 12.508981 3.458582 34 1 0 0.916330 7.957456 5.317650 35 1 0 -2.220438 8.952060 4.132488 36 1 0 -2.756610 7.023029 8.943961 37 1 0 -1.010543 6.831346 10.484949 38 1 0 0.658933 5.831133 11.986849 39 1 0 3.171076 4.943656 8.609188 40 1 0 1.477168 5.927250 7.099638 41 1 0 1.959024 8.713482 2.423636 42 1 0 0.474324 10.962668 -0.911106 43 1 0 -1.570786 11.558104 0.434473 44 1 0 -0.944897 11.045782 4.894984 45 1 0 -0.214873 10.059251 6.173892 46 1 0 -0.487719 6.482567 3.612501 47 1 0 -2.263844 6.495561 3.598427 48 1 0 -1.362013 7.422334 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898234 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651718 4.243818 4.788019 0.000000 5 N 5.467733 3.874770 5.517432 2.839275 0.000000 6 N 5.980959 5.183567 6.110315 3.095108 1.352187 7 N 7.656860 5.292448 5.429626 4.451804 2.190482 8 N 2.553376 5.242916 7.426027 2.770071 4.368844 9 N 9.349629 12.645396 13.141394 8.990531 10.099213 10 C 7.258077 5.827213 6.012589 4.043208 2.083042 11 C 6.608474 3.987040 5.080799 3.766893 1.344796 12 C 4.095310 3.022237 5.800693 2.419287 1.446805 13 C 4.035227 2.884877 4.878794 1.403529 2.488043 14 C 2.848383 2.997892 5.891187 2.440628 3.845751 15 C 3.718418 3.811349 5.632910 2.950480 5.044449 16 C 1.733992 4.213248 7.179884 2.946271 4.275535 17 C 1.718385 6.313921 9.541754 4.990249 5.932957 18 C 2.539957 6.324291 8.795398 4.084168 5.335109 19 C 8.192655 11.533650 12.246709 7.961033 9.107168 20 C 3.986523 7.605644 9.489520 4.752156 6.026638 21 C 4.705036 8.677408 10.826708 6.061878 6.995380 22 C 6.079277 9.900618 11.619294 6.943363 7.894103 23 C 6.761466 10.172625 11.207508 6.746070 7.943076 24 C 6.292608 9.280956 9.921603 5.599753 7.103933 25 C 4.975591 7.967586 8.991491 4.470786 6.097181 26 C 5.263414 2.374591 3.622209 2.357376 2.980396 27 C 6.428862 3.623147 2.346651 2.644330 3.598705 28 C 7.598823 4.075781 1.343872 4.028683 4.599905 29 C 7.840703 3.615033 2.350686 4.942083 5.074834 30 C 6.919832 2.342500 3.607504 4.794215 4.654758 31 C 5.596008 1.355226 4.064710 3.683675 3.645332 32 H 8.055216 6.902145 6.646264 4.771594 3.124540 33 H 6.773042 3.363724 4.866827 4.242391 2.133717 34 H 4.137102 4.783506 5.734886 0.973612 3.220964 35 H 2.847016 2.274165 6.228903 3.356792 4.117596 36 H 2.454659 7.224225 10.620512 6.052893 6.858173 37 H 4.432946 8.679527 11.347485 6.562167 7.241097 38 H 6.778576 10.754689 12.658071 7.960305 8.731895 39 H 7.115233 9.727580 9.768453 5.788725 7.436588 40 H 4.914431 7.362385 7.999852 3.634348 5.621185 41 H 6.572390 4.511609 2.587767 2.245258 3.715913 42 H 8.874975 4.501433 2.594888 5.985300 6.036766 43 H 7.357888 2.554768 4.505993 5.763638 5.389099 44 H 4.133581 2.332078 6.139420 3.359862 2.075979 45 H 3.537315 3.865444 6.737772 2.713018 2.044066 46 H 4.210332 4.653569 5.518550 2.610548 5.164434 47 H 3.469057 4.387677 6.610603 3.935653 5.954222 48 H 4.613149 3.478437 4.914706 3.343576 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460404 6.420459 0.000000 9 N 9.116839 11.207254 7.625278 0.000000 10 C 1.319937 1.359457 5.744924 9.896348 0.000000 11 C 2.203772 1.320711 5.643257 11.272388 2.087476 12 C 2.435965 3.601449 3.344778 9.964536 3.472919 13 C 3.302847 4.373173 2.957473 9.972359 4.272882 14 C 4.627966 5.867184 2.474984 10.038555 5.724092 15 C 5.746771 6.875615 3.182862 10.375933 6.758250 16 C 4.746861 6.430659 1.302564 8.885691 6.005721 17 C 6.066910 8.062193 2.305054 7.760441 7.385201 18 C 5.264121 7.371728 1.379584 6.862648 6.569624 19 C 8.192951 10.340537 6.483006 1.159674 9.058033 20 C 5.627524 7.855865 2.463290 5.387986 6.854569 21 C 6.510508 8.763983 3.726261 4.831168 7.699712 22 C 7.218859 9.473944 4.871047 3.508475 8.300550 23 C 7.146115 9.356960 5.080084 2.595374 8.131502 24 C 6.348297 8.508514 4.247552 3.510071 7.330856 25 C 5.538122 7.718899 2.868356 4.832886 6.652015 26 C 4.004156 4.280316 4.423046 11.315669 4.599586 27 C 4.347250 4.330493 5.191420 11.492862 4.675785 28 C 5.411825 4.865307 6.542584 12.808394 5.491955 29 C 6.105375 5.330978 7.211511 13.891262 6.172528 30 C 5.867036 5.286398 6.683484 13.754275 6.114776 31 C 4.884792 4.780512 5.352266 12.531466 5.377489 32 H 2.098956 2.151016 6.376283 9.609576 1.080719 33 H 3.231882 2.148044 6.120377 12.211257 3.147164 34 H 3.246985 4.988268 1.938003 8.134163 4.363459 35 H 5.105907 6.106398 3.316771 10.932314 6.143108 36 H 6.937413 8.959992 3.347607 7.717574 8.244918 37 H 6.874007 9.084642 4.065378 5.634829 8.089804 38 H 8.036606 10.276389 5.828178 3.489838 9.088436 39 H 6.612086 8.655711 4.887882 3.492755 7.471031 40 H 5.152302 7.215908 2.524626 5.646796 6.236212 41 H 4.136818 4.399829 4.942386 10.693285 4.476091 42 H 7.042142 6.038787 8.286359 14.894306 6.981646 43 H 6.665476 5.967929 7.441368 14.662563 6.889522 44 H 3.260244 3.972114 4.039222 10.879020 4.124441 45 H 2.515569 4.194344 2.734786 9.116716 3.750673 46 H 5.640298 6.899309 3.003181 9.652937 6.634613 47 H 6.653134 7.873717 3.486204 10.574178 7.728599 48 H 6.077397 6.861579 4.185596 11.333118 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553598 0.000000 14 C 4.761205 2.549913 1.563997 0.000000 15 C 5.837059 3.921435 2.559829 1.535488 0.000000 16 C 5.440855 2.967385 2.521409 1.506384 2.487597 17 C 7.217658 4.773411 4.810869 3.917144 4.684913 18 C 6.661515 4.353965 4.257716 3.669282 4.360467 19 C 10.318070 8.893421 8.893364 8.911168 9.277913 20 C 7.362445 5.317667 5.263313 4.931991 5.495741 21 C 8.331511 6.337386 6.493747 6.138076 6.787778 22 C 9.200992 7.409587 7.556369 7.334697 7.902979 23 C 9.203170 7.604133 7.591231 7.529404 7.943154 24 C 8.334723 6.780034 6.573026 6.590071 6.879390 25 C 7.371471 5.594203 5.324918 5.230489 5.568376 26 C 3.217757 2.512151 1.526222 2.538038 3.004368 27 C 3.596447 3.566524 2.532743 3.629383 3.683205 28 C 4.231154 4.701401 3.806290 4.779447 4.687018 29 C 4.541338 5.062997 4.350544 5.133884 5.128779 30 C 4.241790 4.382730 3.848984 4.427803 4.661907 31 C 3.585082 3.107795 2.563064 3.125047 3.627283 32 H 3.130873 4.459238 5.201464 6.632935 7.612544 33 H 1.080514 2.856854 3.532138 4.814541 5.835171 34 H 4.351464 2.648784 1.924641 2.495960 3.085113 35 H 4.879910 2.752048 2.166736 1.092269 2.154949 36 H 8.142266 5.731540 5.869901 4.953888 5.684886 37 H 8.570771 6.485565 6.781919 6.303527 7.067796 38 H 10.029325 8.262043 8.512856 8.264409 8.883792 39 H 8.587057 7.243771 6.918238 7.065649 7.216589 40 H 6.837569 5.127988 4.621385 4.608452 4.789212 41 H 3.895072 3.805295 2.724306 3.871271 3.833712 42 H 5.364965 6.107473 5.433378 6.185749 6.097068 43 H 4.901131 5.065829 4.698200 5.102195 5.375191 44 H 2.739454 1.090524 2.189893 2.811054 4.229419 45 H 3.310252 1.090397 2.180602 2.759722 4.196317 46 H 6.013985 4.218064 2.779553 2.168796 1.091947 47 H 6.795739 4.716550 3.511107 2.172221 1.092441 48 H 5.800291 4.242881 2.824219 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702979 0.000000 20 C 3.596482 2.537591 1.474753 4.228313 0.000000 21 C 4.717086 3.035110 2.503618 3.719898 1.400049 22 C 5.973012 4.411852 3.775560 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435700 2.792613 24 C 5.538078 4.939011 3.764650 2.454369 2.420719 25 C 4.155345 3.756390 2.486705 3.720909 1.399619 26 C 3.866605 6.243166 5.750364 10.265583 6.752706 27 C 4.883016 7.242772 6.558776 10.508375 7.369654 28 C 6.138800 8.536367 7.912793 11.845056 8.751331 29 C 6.585605 8.990820 8.553178 12.888430 9.542916 30 C 5.873506 8.211972 7.955602 12.700149 9.081658 31 C 4.526808 6.845985 6.598002 11.456122 7.748366 32 H 6.799643 7.999910 7.096277 8.866429 7.171552 33 H 5.699185 7.612380 7.191527 11.226139 8.044362 34 H 2.462899 4.205592 3.185711 7.077229 3.780439 35 H 2.119923 4.266239 4.328775 9.791503 5.699083 36 H 3.490190 1.079737 2.208320 6.610871 2.939439 37 H 4.822918 2.753819 2.728977 4.585130 2.160760 38 H 6.860116 5.077917 4.649086 2.674428 3.403840 39 H 6.179636 5.875503 4.633400 2.675655 3.403792 40 H 3.777270 4.022343 2.685851 4.594617 2.150443 41 H 4.905382 7.146770 6.288544 9.751877 6.912502 42 H 7.650971 10.058725 9.631163 13.907530 10.615003 43 H 6.516478 8.769544 8.653842 13.590470 9.854894 44 H 3.359470 5.097900 4.953251 9.791482 6.061269 45 H 2.575758 3.926641 3.505863 8.032521 4.421628 46 H 2.771999 4.808300 4.204390 8.591998 5.104587 47 H 2.697882 4.501953 4.416668 9.466649 5.610887 48 H 3.440268 5.717013 5.413293 10.251253 6.539406 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008384 9.046007 9.003605 7.910622 6.707481 27 C 8.683876 9.587472 9.346244 8.140947 7.064463 28 C 10.067095 10.970999 10.707351 9.482111 8.429788 29 C 10.820967 11.824538 11.687962 10.518356 9.384616 30 C 10.294413 11.398313 11.424172 10.348646 9.125593 31 C 8.937433 10.065574 10.151213 9.126046 7.870801 32 H 7.926461 8.358601 8.084663 7.338293 6.851593 33 H 9.043249 9.999700 10.059143 9.171677 8.125459 34 H 5.098529 5.984130 5.823888 4.714513 3.533798 35 H 6.793271 8.061612 8.386628 7.535239 6.162731 36 H 2.942355 4.261480 5.271872 5.280245 4.280315 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391184 2.142869 1.083571 41 H 8.245491 9.034186 8.660976 7.402965 6.428261 42 H 11.899091 12.891584 12.727151 11.537985 10.426069 43 H 11.020436 12.176497 12.285886 11.256866 10.001127 44 H 6.998505 8.151146 8.472240 7.719706 6.495210 45 H 5.339986 6.428719 6.725875 6.025057 4.851131 46 H 6.463416 7.450206 7.320511 6.160257 4.928963 47 H 6.816530 7.973391 8.115813 7.142605 5.826659 48 H 7.844933 8.947026 8.939323 7.825668 6.543520 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571969 5.508188 6.292238 7.062083 7.112985 33 H 3.039450 3.519034 3.894036 3.885990 3.446279 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757150 4.038904 4.997526 5.053979 4.097900 36 H 7.296661 8.317848 9.606334 10.030246 9.206819 37 H 8.305387 9.121427 10.490015 11.129305 10.478466 38 H 10.017199 10.603388 11.987698 12.811008 12.339069 39 H 8.138862 8.185023 9.473514 10.602740 10.574493 40 H 5.903034 6.145359 7.489143 8.493076 8.325108 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987474 4.922259 4.980828 4.053178 45 H 3.461188 4.469659 5.690329 6.120460 5.429145 46 H 3.332301 3.678797 4.772512 5.478568 5.250825 47 H 4.011280 4.743902 5.668824 5.992893 5.429103 48 H 2.669408 3.205995 3.958339 4.274005 3.879744 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987654 4.161772 0.000000 34 H 4.435530 4.999055 4.917489 0.000000 35 H 2.822261 7.126004 4.727876 3.497593 0.000000 36 H 7.843310 8.811919 8.542856 5.245358 5.211422 37 H 9.099623 8.383435 9.217260 5.628671 6.805514 38 H 10.991849 9.103739 10.832870 7.004693 8.928715 39 H 9.428008 7.387956 9.449251 5.000110 8.073201 40 H 7.128086 6.501617 7.550348 2.758942 5.623677 41 H 3.366856 5.163962 4.095519 3.167665 4.521614 42 H 3.386797 7.822895 4.648124 6.929940 6.061529 43 H 2.135388 7.906599 3.970819 6.557121 4.570430 44 H 2.817157 5.159665 2.705668 3.630505 2.567504 45 H 4.112118 4.598773 3.800786 2.535806 3.068467 46 H 4.260265 7.381394 6.168683 2.655972 3.061225 47 H 4.435384 8.581582 6.759706 3.899535 2.514258 48 H 3.079914 7.835951 5.637729 3.749943 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727126 2.458309 0.000000 39 H 6.290734 4.956591 4.301984 0.000000 40 H 4.746276 4.297258 4.956165 2.472959 0.000000 41 H 8.222498 8.794630 10.072398 7.344502 5.464455 42 H 11.094235 12.212400 13.882506 11.581752 9.514891 43 H 9.715168 11.120620 13.085383 11.535257 9.242347 44 H 5.988244 7.000963 8.947591 8.244543 6.076699 45 H 4.832428 5.444049 7.240925 6.600351 4.559983 46 H 5.819316 6.901125 8.477551 6.381372 4.040951 47 H 5.394051 7.007688 8.907846 7.553443 5.155253 48 H 6.714872 8.126436 9.937840 8.087040 5.700790 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977607 4.533252 0.000000 45 H 4.538870 7.175538 6.084899 1.772508 0.000000 46 H 3.518086 6.438933 6.085555 4.762007 4.407702 47 H 4.912425 6.912922 6.010014 4.911741 4.850896 48 H 3.563375 5.175705 4.578548 4.426066 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411373990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986838183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000008 0.000027 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000148 0.000001318 0.000000820 2 9 0.000000251 0.000001562 0.000001033 3 9 -0.000001059 0.000000061 -0.000000396 4 8 -0.000000326 0.000000069 -0.000000125 5 7 0.000000670 -0.000000491 0.000000272 6 7 0.000001276 -0.000000833 -0.000000113 7 7 0.000001674 -0.000001059 -0.000000071 8 7 0.000000056 0.000000456 0.000000412 9 7 -0.000000163 -0.000002905 -0.000001729 10 6 0.000001660 -0.000001154 -0.000000135 11 6 0.000001708 -0.000000322 0.000000832 12 6 0.000000874 0.000000027 0.000000415 13 6 0.000000141 0.000000629 0.000000196 14 6 -0.000000347 0.000000905 0.000000490 15 6 -0.000001145 0.000001205 0.000000292 16 6 -0.000000714 0.000000680 -0.000000035 17 6 0.000000343 0.000000839 0.000000389 18 6 -0.000000234 -0.000000287 0.000000215 19 6 -0.000000372 -0.000002297 -0.000001565 20 6 -0.000000131 -0.000000472 -0.000000301 21 6 0.000000236 -0.000000541 -0.000000701 22 6 0.000000407 -0.000001350 -0.000000695 23 6 0.000000035 -0.000001855 -0.000000846 24 6 -0.000000446 -0.000001531 -0.000001015 25 6 -0.000000728 -0.000000878 -0.000000777 26 6 -0.000000276 0.000000656 0.000000394 27 6 -0.000000515 0.000000185 -0.000000094 28 6 -0.000000629 0.000000442 0.000000031 29 6 -0.000000582 0.000001096 0.000000320 30 6 -0.000000136 0.000001393 0.000000738 31 6 -0.000000062 0.000001371 0.000000689 32 1 0.000001687 -0.000001772 -0.000000414 33 1 0.000001278 0.000000186 0.000000628 34 1 -0.000000378 -0.000000290 -0.000000273 35 1 -0.000000256 0.000001564 0.000000745 36 1 0.000000313 0.000000791 0.000000511 37 1 0.000000541 -0.000000363 0.000000030 38 1 0.000000531 -0.000001404 -0.000000637 39 1 -0.000000869 -0.000001959 -0.000001473 40 1 -0.000000812 -0.000000897 -0.000000867 41 1 -0.000000742 -0.000000198 -0.000000399 42 1 -0.000000593 0.000001162 0.000000454 43 1 0.000000081 0.000001873 0.000001137 44 1 0.000001001 0.000000649 0.000000706 45 1 0.000001018 0.000000145 0.000000500 46 1 -0.000001493 0.000000726 -0.000000205 47 1 -0.000001558 0.000001475 0.000000309 48 1 -0.000001365 0.000001392 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 RMS 0.000000904 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 0.000000081 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -4.05D-10 DEPred=-2.93D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00139 0.00180 0.00285 0.00469 Eigenvalues --- 0.00496 0.00672 0.00921 0.01033 0.01242 Eigenvalues --- 0.01541 0.01613 0.01769 0.01835 0.01945 Eigenvalues --- 0.02018 0.02110 0.02137 0.02148 0.02157 Eigenvalues --- 0.02167 0.02182 0.02202 0.02215 0.02234 Eigenvalues --- 0.02241 0.02265 0.02288 0.02325 0.02442 Eigenvalues --- 0.02477 0.02674 0.03093 0.03600 0.04184 Eigenvalues --- 0.04724 0.04890 0.04906 0.05295 0.05339 Eigenvalues --- 0.05478 0.05690 0.06083 0.06602 0.06984 Eigenvalues --- 0.07304 0.08032 0.08459 0.08745 0.09889 Eigenvalues --- 0.12071 0.12892 0.14054 0.14121 0.14549 Eigenvalues --- 0.14910 0.15263 0.15372 0.15595 0.15923 Eigenvalues --- 0.15969 0.16003 0.16018 0.16150 0.16197 Eigenvalues --- 0.16713 0.18207 0.19133 0.20065 0.20534 Eigenvalues --- 0.21332 0.21594 0.21658 0.22083 0.22675 Eigenvalues --- 0.22829 0.22966 0.23412 0.23648 0.24506 Eigenvalues --- 0.24961 0.24995 0.25232 0.25679 0.26761 Eigenvalues --- 0.27464 0.28375 0.29317 0.30027 0.30797 Eigenvalues --- 0.31029 0.32385 0.32881 0.34149 0.34231 Eigenvalues --- 0.34439 0.34631 0.34832 0.34897 0.35373 Eigenvalues --- 0.35440 0.35500 0.35527 0.35545 0.35605 Eigenvalues --- 0.35655 0.35801 0.36071 0.36146 0.36478 Eigenvalues --- 0.37458 0.38071 0.38619 0.41449 0.41891 Eigenvalues --- 0.42458 0.42921 0.43532 0.44434 0.45288 Eigenvalues --- 0.45797 0.46641 0.46880 0.47196 0.47307 Eigenvalues --- 0.48000 0.48681 0.49126 0.49277 0.51206 Eigenvalues --- 0.52289 0.53165 0.54123 0.54993 0.58754 Eigenvalues --- 0.60039 0.64968 1.29854 Eigenvalue 1 is 9.95D-10 Eigenvector: D18 D19 D17 D15 D16 1 0.28884 0.28080 0.25360 0.22156 0.21352 D6 D7 D5 D67 D63 1 -0.19910 -0.19315 -0.19282 0.18967 0.18634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-3.37841699D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34627 0.05689 0.20347 0.37019 0.02318 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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3.13813 0.00000 0.00000 0.00000 0.00000 3.13812 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 -0.00001 -0.00001 -0.02666 D73 2.83222 0.00000 0.00000 -0.00001 -0.00001 2.83221 D74 -0.30758 0.00000 0.00000 -0.00001 -0.00001 -0.30760 D75 -0.32104 0.00000 0.00000 0.00000 0.00000 -0.32105 D76 2.82234 0.00000 0.00000 0.00000 -0.00001 2.82234 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.729967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926197 6.673678 2 9 0 -2.014831 10.809378 2.836371 3 9 0 2.403538 9.481220 -0.007320 4 8 0 1.073319 8.394730 4.462041 5 7 0 1.118745 11.163820 5.087791 6 7 0 2.143262 10.900647 5.930119 7 7 0 2.713914 12.533203 4.472618 8 7 0 -0.509836 7.358287 6.485083 9 7 0 3.787398 4.284665 11.983403 10 6 0 3.070950 11.746328 5.522130 11 6 0 1.479647 12.132296 4.227396 12 6 0 -0.105582 10.394856 5.142205 13 6 0 -0.065295 9.168644 4.189081 14 6 0 -1.364278 8.316391 4.369070 15 6 0 -1.369624 7.100462 3.431408 16 6 0 -1.497272 7.857334 5.797625 17 6 0 -2.208367 7.236591 8.038614 18 6 0 -0.889756 7.008695 7.764418 19 6 0 2.997207 4.747642 11.271998 20 6 0 0.110846 6.432128 8.681620 21 6 0 -0.107496 6.402860 10.064229 22 6 0 0.833213 5.848439 10.917199 23 6 0 2.017878 5.319999 10.391910 24 6 0 2.251858 5.352268 9.013057 25 6 0 1.301864 5.905498 8.168718 26 6 0 0.057827 9.654021 2.747344 27 6 0 1.183252 9.331007 1.991458 28 6 0 1.306126 9.807518 0.696391 29 6 0 0.343027 10.607150 0.103594 30 6 0 -0.785391 10.935832 0.846449 31 6 0 -0.906451 10.458296 2.140043 32 1 0 4.037481 11.801938 6.002418 33 1 0 0.820431 12.508995 3.458602 34 1 0 0.916331 7.957452 5.317647 35 1 0 -2.220436 8.952059 4.132488 36 1 0 -2.756620 7.022999 8.943948 37 1 0 -1.010554 6.831340 10.484943 38 1 0 0.658924 5.831142 11.986851 39 1 0 3.171079 4.943665 8.609202 40 1 0 1.477170 5.927245 7.099643 41 1 0 1.959017 8.713478 2.423630 42 1 0 0.474318 10.962685 -0.911099 43 1 0 -1.570787 11.558122 0.434487 44 1 0 -0.944886 11.045778 4.894992 45 1 0 -0.214858 10.059243 6.173897 46 1 0 -0.487716 6.482567 3.612495 47 1 0 -2.263841 6.495559 3.598422 48 1 0 -1.362012 7.422338 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898236 0.000000 3 F 8.727356 5.419647 0.000000 4 O 4.651720 4.243820 4.788019 0.000000 5 N 5.467750 3.874768 5.517426 2.839276 0.000000 6 N 5.980985 5.183565 6.110294 3.095101 1.352187 7 N 7.656877 5.292439 5.429620 4.451812 2.190482 8 N 2.553376 5.242914 7.426027 2.770071 4.368842 9 N 9.349627 12.645392 13.141411 8.990536 10.099205 10 C 7.258102 5.827207 6.012567 4.043208 2.083043 11 C 6.608486 3.987034 5.080806 3.766904 1.344796 12 C 4.095324 3.022239 5.800691 2.419285 1.446805 13 C 4.035231 2.884879 4.878792 1.403528 2.488043 14 C 2.848381 2.997894 5.891184 2.440627 3.845753 15 C 3.718411 3.811354 5.632904 2.950475 5.044448 16 C 1.733991 4.213249 7.179882 2.946272 4.275542 17 C 1.718384 6.313921 9.541754 4.990253 5.932972 18 C 2.539956 6.324290 8.795401 4.084171 5.335117 19 C 8.192654 11.533646 12.246723 7.961037 9.107160 20 C 3.986521 7.605640 9.489524 4.752158 6.026638 21 C 4.705033 8.677400 10.826711 6.061879 6.995380 22 C 6.079274 9.900609 11.619300 6.943365 7.894099 23 C 6.761465 10.172621 11.207519 6.746074 7.943070 24 C 6.292607 9.280956 9.921615 5.599757 7.103928 25 C 4.975591 7.967587 8.991499 4.470790 6.097179 26 C 5.263414 2.374592 3.622208 2.357376 2.980391 27 C 6.428861 3.623148 2.346651 2.644330 3.598700 28 C 7.598822 4.075782 1.343872 4.028684 4.599898 29 C 7.840701 3.615033 2.350686 4.942084 5.074825 30 C 6.919831 2.342499 3.607504 4.794216 4.654750 31 C 5.596008 1.355226 4.064711 3.683676 3.645326 32 H 8.055245 6.902139 6.646236 4.771591 3.124541 33 H 6.773046 3.363716 4.866854 4.242408 2.133716 34 H 4.137104 4.783506 5.734887 0.973612 3.220962 35 H 2.847017 2.274165 6.228896 3.356791 4.117599 36 H 2.454657 7.224224 10.620512 6.052897 6.858192 37 H 4.432942 8.679517 11.347487 6.562169 7.241101 38 H 6.778572 10.754678 12.658076 7.960306 8.731891 39 H 7.115233 9.727582 9.768468 5.788730 7.436581 40 H 4.914432 7.362391 7.999864 3.634353 5.621186 41 H 6.572388 4.511610 2.587768 2.245257 3.715911 42 H 8.874973 4.501432 2.594888 5.985301 6.036756 43 H 7.357888 2.554767 4.505993 5.763639 5.389090 44 H 4.133593 2.332078 6.139417 3.359859 2.075977 45 H 3.537336 3.865448 6.737770 2.713016 2.044068 46 H 4.210327 4.653574 5.518544 2.610542 5.164431 47 H 3.469047 4.387683 6.610595 3.935648 5.954223 48 H 4.613142 3.478443 4.914698 3.343571 5.238663 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460407 6.420462 0.000000 9 N 9.116833 11.207258 7.625279 0.000000 10 C 1.319938 1.359457 5.744929 9.896351 0.000000 11 C 2.203772 1.320710 5.643258 11.272385 2.087475 12 C 2.435967 3.601449 3.344772 9.964523 3.472920 13 C 3.302843 4.373174 2.957471 9.972359 4.272880 14 C 4.627968 5.867186 2.474984 10.038558 5.724094 15 C 5.746766 6.875614 3.182866 10.375943 6.758245 16 C 4.746872 6.430667 1.302565 8.885693 6.005732 17 C 6.066937 8.062212 2.305055 7.760439 7.385228 18 C 5.264137 7.371742 1.379584 6.862648 6.569643 19 C 8.192946 10.340541 6.483007 1.159674 9.058037 20 C 5.627534 7.855875 2.463289 5.387986 6.854583 21 C 6.510520 8.763993 3.726259 4.831167 7.699729 22 C 7.218865 9.473950 4.871045 3.508473 8.300562 23 C 7.146113 9.356966 5.080084 2.595373 8.131508 24 C 6.348292 8.508520 4.247554 3.510073 7.330859 25 C 5.538122 7.718907 2.868358 4.832887 6.652021 26 C 4.004144 4.280311 4.423045 11.315673 4.599575 27 C 4.347233 4.330489 5.191420 11.492872 4.675770 28 C 5.411805 4.865297 6.542584 12.808406 5.491935 29 C 6.105357 5.330962 7.211511 13.891269 6.172506 30 C 5.867021 5.286381 6.683483 13.754277 6.114757 31 C 4.884782 4.780501 5.352264 12.531467 5.377477 32 H 2.098956 2.151016 6.376291 9.609584 1.080719 33 H 3.231882 2.148043 6.120375 12.211254 3.147164 34 H 3.246979 4.988274 1.938003 8.134168 4.363459 35 H 5.105912 6.106397 3.316771 10.932314 6.143110 36 H 6.937447 8.960016 3.347607 7.717572 8.244952 37 H 6.874027 9.084655 4.065375 5.634827 8.089827 38 H 8.036613 10.276396 5.828175 3.489836 9.088450 39 H 6.612075 8.655716 4.887885 3.492758 7.471029 40 H 5.152300 7.215919 2.524630 5.646798 6.236218 41 H 4.136801 4.399833 4.942386 10.693298 4.476079 42 H 7.042122 6.038769 8.286359 14.894315 6.981621 43 H 6.665463 5.967909 7.441367 14.662563 6.889503 44 H 3.260247 3.972109 4.039214 10.879003 4.124440 45 H 2.515575 4.194345 2.734779 9.116697 3.750678 46 H 5.640289 6.899308 3.003188 9.652951 6.634606 47 H 6.653133 7.873717 3.486208 10.574188 7.728598 48 H 6.077388 6.861574 4.185599 11.333129 6.940676 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342386 1.553597 0.000000 14 C 4.761209 2.549915 1.563997 0.000000 15 C 5.837062 3.921436 2.559828 1.535487 0.000000 16 C 5.440861 2.967389 2.521410 1.506383 2.487595 17 C 7.217670 4.773419 4.810872 3.917143 4.684908 18 C 6.661523 4.353966 4.257717 3.669282 4.360467 19 C 10.318068 8.893408 8.893363 8.911170 9.277922 20 C 7.362448 5.317661 5.263312 4.931990 5.495743 21 C 8.331511 6.337378 6.493744 6.138073 6.787778 22 C 9.200990 7.409575 7.556365 7.334695 7.902982 23 C 9.203169 7.604122 7.591230 7.529406 7.943161 24 C 8.334725 6.780024 6.573026 6.590075 6.879398 25 C 7.371475 5.594196 5.324919 5.230492 5.568383 26 C 3.217759 2.512150 1.526222 2.538036 3.004367 27 C 3.596455 3.566522 2.532742 3.629380 3.683201 28 C 4.231158 4.701399 3.806290 4.779445 4.687015 29 C 4.541334 5.062995 4.350544 5.133883 5.128780 30 C 4.241783 4.382729 3.848984 4.427802 4.661909 31 C 3.585077 3.107795 2.563065 3.125047 3.627285 32 H 3.130872 4.459240 5.201461 6.632937 7.612539 33 H 1.080514 2.856852 3.532146 4.814544 5.835179 34 H 4.351470 2.648778 1.924639 2.495959 3.085112 35 H 4.879911 2.752053 2.166736 1.092269 2.154949 36 H 8.142281 5.731550 5.869905 4.953886 5.684879 37 H 8.570772 6.485559 6.781916 6.303523 7.067794 38 H 10.029321 8.262030 8.512851 8.264406 8.883793 39 H 8.587059 7.243761 6.918239 7.065654 7.216599 40 H 6.837578 5.127985 4.621390 4.608457 4.789220 41 H 3.895085 3.805293 2.724304 3.871266 3.833704 42 H 5.364961 6.107471 5.433378 6.185748 6.097069 43 H 4.901120 5.065828 4.698200 5.102196 5.375196 44 H 2.739447 1.090524 2.189891 2.811055 4.229420 45 H 3.310251 1.090397 2.180603 2.759728 4.196321 46 H 6.013989 4.218062 2.779551 2.168797 1.091947 47 H 6.795743 4.716553 3.511107 2.172221 1.092441 48 H 5.800292 4.242881 2.824217 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735586 6.614200 5.702979 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717084 3.035108 2.503617 3.719897 1.400049 22 C 5.973011 4.411851 3.775559 2.453672 2.420810 23 C 6.316788 5.203122 4.267288 1.435699 2.792615 24 C 5.538080 4.939010 3.764650 2.454370 2.420719 25 C 4.155346 3.756389 2.486705 3.720910 1.399619 26 C 3.866604 6.243167 5.750364 10.265585 6.752706 27 C 4.883015 7.242773 6.558778 10.508383 7.369656 28 C 6.138799 8.536367 7.912795 11.845066 8.751334 29 C 6.585604 8.990819 8.553178 12.888435 9.542916 30 C 5.873506 8.211971 7.955601 12.700150 9.081657 31 C 4.526807 6.845984 6.598001 11.456122 7.748364 32 H 6.799657 7.999943 7.096301 8.866438 7.171571 33 H 5.699187 7.612382 7.191529 11.226135 8.044361 34 H 2.462900 4.205595 3.185714 7.077233 3.780441 35 H 2.119923 4.266239 4.328775 9.791503 5.699082 36 H 3.490189 1.079737 2.208320 6.610869 2.939439 37 H 4.822914 2.753817 2.728975 4.585129 2.160759 38 H 6.860113 5.077915 4.649084 2.674427 3.403840 39 H 6.179638 5.875502 4.633400 2.675657 3.403792 40 H 3.777274 4.022342 2.685852 4.594619 2.150442 41 H 4.905381 7.146770 6.288546 9.751888 6.912506 42 H 7.650970 10.058724 9.631164 13.907537 10.615004 43 H 6.516478 8.769542 8.653841 13.590469 9.854892 44 H 3.359472 5.097905 4.953249 9.791467 6.061261 45 H 2.575766 3.926654 3.505865 8.032503 4.421620 46 H 2.772000 4.808297 4.204392 8.592011 5.104592 47 H 2.697880 4.501946 4.416667 9.466659 5.610889 48 H 3.440265 5.717008 5.413292 10.251262 6.539407 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386168 0.000000 26 C 8.008382 9.046005 9.003607 7.910626 6.707484 27 C 8.683877 9.587475 9.346250 8.140955 7.064469 28 C 10.067096 10.971002 10.707358 9.482120 8.429795 29 C 10.820965 11.824537 11.687966 10.518363 9.384622 30 C 10.294408 11.398309 11.424173 10.348649 9.125596 31 C 8.937427 10.065569 10.151212 9.126048 7.870803 32 H 7.926486 8.358622 8.084675 7.338299 6.851603 33 H 9.043243 9.999692 10.059140 9.171679 8.125463 34 H 5.098531 5.984131 5.823892 4.714517 3.533802 35 H 6.793268 8.061609 8.386629 7.535242 6.162734 36 H 2.942356 4.261480 5.271872 5.280243 4.280313 37 H 1.084486 2.133640 3.385884 3.872652 3.401376 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245495 9.034191 8.660985 7.402975 6.428269 42 H 11.899089 12.891584 12.727156 11.537993 10.426075 43 H 11.020429 12.176491 12.285885 11.256869 10.001130 44 H 6.998494 8.151131 8.472227 7.719694 6.495201 45 H 5.339976 6.428705 6.725859 6.025042 4.851119 46 H 6.463420 7.450213 7.320522 6.160269 4.928973 47 H 6.816530 7.973394 8.115821 7.142614 5.826666 48 H 7.844932 8.947029 8.939330 7.825677 6.543527 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571957 5.508169 6.292212 7.062056 7.112963 33 H 3.039463 3.519057 3.894059 3.886002 3.446281 34 H 3.197160 3.608523 4.993065 5.876728 5.635443 35 H 2.757146 4.038899 4.997521 5.053974 4.097897 36 H 7.296662 8.317849 9.606334 10.030245 9.206817 37 H 8.305384 9.121426 10.490014 11.129301 10.478459 38 H 10.017196 10.603390 11.987699 12.811005 12.339062 39 H 8.138868 8.185033 9.473526 10.602750 10.574500 40 H 5.903042 6.145368 7.489154 8.493086 8.325116 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987471 4.922255 4.980825 4.053175 45 H 3.461188 4.469657 5.690328 6.120459 5.429145 46 H 3.332300 3.678792 4.772508 5.478568 5.250827 47 H 4.011279 4.743897 5.668821 5.992893 5.429106 48 H 2.669406 3.205988 3.958335 4.274004 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416056 0.000000 33 H 2.987656 4.161771 0.000000 34 H 4.435529 4.999056 4.917498 0.000000 35 H 2.822258 7.126007 4.727874 3.497592 0.000000 36 H 7.843310 8.811961 8.542860 5.245362 5.211422 37 H 9.099615 8.383468 9.217252 5.628673 6.805509 38 H 10.991842 9.103762 10.832859 7.004694 8.928710 39 H 9.428013 7.387955 9.449256 5.000114 8.073205 40 H 7.128093 6.501624 7.550359 2.758948 5.623683 41 H 3.366856 5.163945 4.095547 3.167666 4.521609 42 H 3.386798 7.822864 4.648135 6.929940 6.061524 43 H 2.135388 7.906578 3.970813 6.557120 4.570428 44 H 2.817154 5.159666 2.705655 3.630498 2.567508 45 H 4.112119 4.598780 3.800781 2.535799 3.068477 46 H 4.260267 7.381386 6.168693 2.655971 3.061226 47 H 4.435387 8.581580 6.759712 3.899534 2.514260 48 H 3.079917 7.835939 5.637737 3.749941 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727126 2.458309 0.000000 39 H 6.290731 4.956590 4.301983 0.000000 40 H 4.746274 4.297257 4.956165 2.472958 0.000000 41 H 8.222499 8.794633 10.072403 7.344514 5.464465 42 H 11.094234 12.212396 13.882504 11.581763 9.514902 43 H 9.715166 11.120611 13.085374 11.535263 9.242355 44 H 5.988253 7.000953 8.947575 8.244532 6.076695 45 H 4.832444 5.444043 7.240910 6.600335 4.559976 46 H 5.819311 6.901126 8.477558 6.381386 4.040961 47 H 5.394040 7.007685 8.907848 7.553453 5.155260 48 H 6.714864 8.126432 9.937841 8.087051 5.700799 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469889 5.977603 4.533249 0.000000 45 H 4.538868 7.175537 6.084899 1.772509 0.000000 46 H 3.518077 6.438934 6.085560 4.762006 4.407703 47 H 4.912416 6.912923 6.010021 4.911744 4.850902 48 H 3.563365 5.175705 4.578554 4.426066 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729801 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411757818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987222025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000011 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2899 1496. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000255 0.000001415 0.000000517 2 9 0.000000460 0.000001485 0.000001142 3 9 -0.000000819 0.000000059 -0.000000508 4 8 0.000000179 -0.000000276 -0.000000168 5 7 0.000001198 -0.000000163 0.000000704 6 7 0.000001282 -0.000000607 -0.000000392 7 7 0.000002245 -0.000000704 0.000000368 8 7 -0.000001136 0.000000028 -0.000000001 9 7 -0.000000112 -0.000002952 -0.000001729 10 6 0.000001237 -0.000001372 0.000000132 11 6 0.000000919 -0.000001101 0.000000280 12 6 0.000000808 0.000000356 0.000000275 13 6 -0.000000258 0.000000583 0.000000254 14 6 -0.000000279 0.000001101 0.000000413 15 6 -0.000001336 0.000001193 0.000000147 16 6 0.000000299 0.000000880 0.000000679 17 6 0.000000159 0.000000665 0.000000637 18 6 0.000000327 0.000000371 -0.000000336 19 6 0.000000117 -0.000002520 -0.000001313 20 6 -0.000000169 -0.000000689 -0.000000015 21 6 0.000000385 -0.000000595 -0.000000001 22 6 0.000000003 -0.000001302 -0.000000701 23 6 -0.000000565 -0.000001500 -0.000001393 24 6 -0.000000622 -0.000001432 -0.000001377 25 6 -0.000000245 -0.000001331 -0.000000777 26 6 -0.000000230 0.000000609 0.000000243 27 6 -0.000000393 0.000000235 -0.000000229 28 6 -0.000001141 0.000000583 0.000000217 29 6 -0.000000363 0.000000964 0.000000290 30 6 0.000000017 0.000001377 0.000000638 31 6 -0.000000024 0.000001324 0.000000784 32 1 0.000001721 -0.000001840 -0.000000422 33 1 0.000001264 0.000000231 0.000000367 34 1 -0.000000210 -0.000000422 -0.000000265 35 1 -0.000000309 0.000001451 0.000000834 36 1 0.000000365 0.000000820 0.000000692 37 1 0.000000563 -0.000000249 0.000000028 38 1 0.000000485 -0.000001387 -0.000000553 39 1 -0.000000756 -0.000001990 -0.000001495 40 1 -0.000000706 -0.000000758 -0.000000776 41 1 -0.000000775 -0.000000099 -0.000000409 42 1 -0.000000647 0.000001139 0.000000489 43 1 -0.000000016 0.000001852 0.000001110 44 1 0.000000744 0.000000724 0.000001009 45 1 0.000000928 0.000000159 0.000000352 46 1 -0.000001525 0.000000808 -0.000000144 47 1 -0.000001450 0.000001600 0.000000295 48 1 -0.000001367 0.000001277 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002952 RMS 0.000000916 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 0.000000681 RMS 0.000000177 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 9.37D-11 DEPred=-6.73D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00181 0.00245 0.00346 0.00448 Eigenvalues --- 0.00585 0.00801 0.00842 0.01100 0.01197 Eigenvalues --- 0.01367 0.01677 0.01727 0.01808 0.01903 Eigenvalues --- 0.02085 0.02133 0.02138 0.02150 0.02164 Eigenvalues --- 0.02176 0.02200 0.02216 0.02222 0.02238 Eigenvalues --- 0.02248 0.02269 0.02303 0.02345 0.02411 Eigenvalues --- 0.02562 0.02758 0.03110 0.03363 0.04022 Eigenvalues --- 0.04255 0.04567 0.05056 0.05221 0.05399 Eigenvalues --- 0.05523 0.05550 0.05783 0.06622 0.07366 Eigenvalues --- 0.07663 0.08105 0.08386 0.09070 0.11298 Eigenvalues --- 0.12669 0.13415 0.13660 0.14804 0.15036 Eigenvalues --- 0.15158 0.15270 0.15517 0.15688 0.15921 Eigenvalues --- 0.15954 0.16019 0.16022 0.16195 0.16725 Eigenvalues --- 0.17063 0.18940 0.19563 0.20012 0.20839 Eigenvalues --- 0.21161 0.21646 0.21777 0.22244 0.22369 Eigenvalues --- 0.22850 0.23183 0.23384 0.23820 0.24601 Eigenvalues --- 0.24928 0.25279 0.25518 0.25620 0.25940 Eigenvalues --- 0.27116 0.28489 0.29500 0.30067 0.31082 Eigenvalues --- 0.31751 0.32591 0.33403 0.34132 0.34246 Eigenvalues --- 0.34363 0.34610 0.34756 0.35337 0.35426 Eigenvalues --- 0.35463 0.35503 0.35531 0.35541 0.35629 Eigenvalues --- 0.35754 0.35857 0.36186 0.36420 0.36691 Eigenvalues --- 0.37414 0.37658 0.39418 0.40861 0.41727 Eigenvalues --- 0.42440 0.43258 0.43366 0.44094 0.45134 Eigenvalues --- 0.46061 0.46753 0.47027 0.47222 0.47747 Eigenvalues --- 0.48150 0.48774 0.49308 0.49829 0.50028 Eigenvalues --- 0.51885 0.52736 0.53306 0.55142 0.59016 Eigenvalues --- 0.60092 0.65520 1.29895 Eigenvalue 1 is 1.91D-08 Eigenvector: D19 D18 D34 D31 D17 1 0.29163 0.27119 0.25592 0.25385 0.23317 D35 D32 D37 A85 D33 1 0.22746 0.22538 0.17641 0.16675 0.16435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-1.77832643D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03786 0.17962 0.07582 0.31125 0.39546 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14495 A41 2.15356 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0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.591394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926227 6.673687 2 9 0 -2.014842 10.809366 2.836358 3 9 0 2.403535 9.481221 -0.007326 4 8 0 1.073324 8.394748 4.462044 5 7 0 1.118735 11.163835 5.087798 6 7 0 2.143234 10.900676 5.930151 7 7 0 2.713917 12.533204 4.472630 8 7 0 -0.509828 7.358291 6.485083 9 7 0 3.787384 4.284614 11.983390 10 6 0 3.070929 11.746351 5.522166 11 6 0 1.479657 12.132290 4.227387 12 6 0 -0.105593 10.394868 5.142199 13 6 0 -0.065294 9.168653 4.189078 14 6 0 -1.364271 8.316391 4.369070 15 6 0 -1.369604 7.100456 3.431416 16 6 0 -1.497263 7.857343 5.797627 17 6 0 -2.208352 7.236624 8.038624 18 6 0 -0.889746 7.008712 7.764423 19 6 0 2.997196 4.747601 11.271990 20 6 0 0.110853 6.432135 8.681621 21 6 0 -0.107484 6.402872 10.064231 22 6 0 0.833218 5.848436 10.917198 23 6 0 2.017874 5.319977 10.391904 24 6 0 2.251850 5.352243 9.013050 25 6 0 1.301861 5.905486 8.168714 26 6 0 0.057825 9.654023 2.747339 27 6 0 1.183252 9.331012 1.991453 28 6 0 1.306122 9.807516 0.696384 29 6 0 0.343018 10.607138 0.103582 30 6 0 -0.785403 10.935816 0.846436 31 6 0 -0.906459 10.458287 2.140033 32 1 0 4.037450 11.801972 6.002475 33 1 0 0.820458 12.508973 3.458571 34 1 0 0.916332 7.957464 5.317646 35 1 0 -2.220434 8.952051 4.132482 36 1 0 -2.756603 7.023043 8.943962 37 1 0 -1.010535 6.831366 10.484948 38 1 0 0.658932 5.831141 11.986851 39 1 0 3.171063 4.943624 8.609191 40 1 0 1.477164 5.927230 7.099639 41 1 0 1.959021 8.713490 2.423628 42 1 0 0.474304 10.962667 -0.911113 43 1 0 -1.570804 11.558097 0.434469 44 1 0 -0.944896 11.045787 4.894981 45 1 0 -0.214872 10.059254 6.173890 46 1 0 -0.487695 6.482567 3.612513 47 1 0 -2.263819 6.495548 3.598430 48 1 0 -1.361989 7.422322 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898223 0.000000 3 F 8.727352 5.419646 0.000000 4 O 4.651713 4.243820 4.788021 0.000000 5 N 5.467723 3.874782 5.517444 2.839273 0.000000 6 N 5.980945 5.183579 6.110339 3.095113 1.352187 7 N 7.656851 5.292464 5.429635 4.451795 2.190482 8 N 2.553376 5.242917 7.426028 2.770072 4.368842 9 N 9.349626 12.645411 13.141424 8.990549 10.099235 10 C 7.258064 5.827227 6.012613 4.043208 2.083042 11 C 6.608467 3.987056 5.080798 3.766881 1.344796 12 C 4.095301 3.022242 5.800696 2.419284 1.446806 13 C 4.035222 2.884879 4.878793 1.403529 2.488046 14 C 2.848380 2.997894 5.891182 2.440625 3.845753 15 C 3.718422 3.811356 5.632901 2.950472 5.044450 16 C 1.733990 4.213246 7.179880 2.946269 4.275533 17 C 1.718384 6.313913 9.541752 4.990248 5.932947 18 C 2.539956 6.324289 8.795401 4.084170 5.335106 19 C 8.192653 11.533664 12.246736 7.961051 9.107190 20 C 3.986520 7.605645 9.489527 4.752161 6.026639 21 C 4.705032 8.677404 10.826712 6.061879 6.995374 22 C 6.079273 9.900618 11.619304 6.943369 7.894105 23 C 6.761463 10.172633 11.207528 6.746083 7.943089 24 C 6.292605 9.280969 9.921625 5.599769 7.103953 25 C 4.975588 7.967596 8.991507 4.470801 6.097197 26 C 5.263406 2.374593 3.622209 2.357377 2.980404 27 C 6.428855 3.623148 2.346651 2.644332 3.598715 28 C 7.598816 4.075782 1.343872 4.028686 4.599917 29 C 7.840694 3.615033 2.350686 4.942086 5.074845 30 C 6.919822 2.342499 3.607503 4.794217 4.654770 31 C 5.595997 1.355226 4.064711 3.683677 3.645343 32 H 8.055203 6.902159 6.646297 4.771598 3.124540 33 H 6.773037 3.363740 4.866812 4.242376 2.133717 34 H 4.137095 4.783505 5.734887 0.973611 3.220964 35 H 2.847013 2.274164 6.228894 3.356790 4.117604 36 H 2.454657 7.224214 10.620509 6.052892 6.858163 37 H 4.432942 8.679518 11.347484 6.562164 7.241084 38 H 6.778571 10.754688 12.658080 7.960309 8.731894 39 H 7.115231 9.727597 9.768482 5.788747 7.436618 40 H 4.914430 7.362399 7.999873 3.634369 5.621210 41 H 6.572385 4.511611 2.587767 2.245261 3.715922 42 H 8.874966 4.501432 2.594889 5.985303 6.036778 43 H 7.357878 2.554768 4.505992 5.763640 5.389112 44 H 4.133574 2.332082 6.139419 3.359860 2.075978 45 H 3.537304 3.865447 6.737775 2.713015 2.044065 46 H 4.210335 4.653577 5.518548 2.610540 5.164431 47 H 3.469066 4.387683 6.610591 3.935647 5.954224 48 H 4.613153 3.478449 4.914691 3.343566 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460402 6.420454 0.000000 9 N 9.116864 11.207278 7.625280 0.000000 10 C 1.319938 1.359456 5.744920 9.896375 0.000000 11 C 2.203772 1.320710 5.643253 11.272409 2.087474 12 C 2.435966 3.601450 3.344778 9.964555 3.472920 13 C 3.302853 4.373171 2.957476 9.972376 4.272885 14 C 4.627969 5.867184 2.474983 10.038558 5.724094 15 C 5.746772 6.875611 3.182856 10.375922 6.758248 16 C 4.746857 6.430655 1.302565 8.885693 6.005717 17 C 6.066897 8.062184 2.305055 7.760438 7.385188 18 C 5.264115 7.371723 1.379584 6.862648 6.569618 19 C 8.192975 10.340559 6.483008 1.159674 9.058058 20 C 5.627524 7.855864 2.463289 5.387987 6.854568 21 C 6.510499 8.763976 3.726259 4.831168 7.699703 22 C 7.218858 9.473944 4.871045 3.508475 8.300549 23 C 7.146129 9.356973 5.080084 2.595375 8.131516 24 C 6.348321 8.508533 4.247554 3.510073 7.330879 25 C 5.538141 7.718912 2.868357 4.832888 6.652032 26 C 4.004169 4.280320 4.423047 11.315689 4.599598 27 C 4.347269 4.330497 5.191421 11.492886 4.675802 28 C 5.411846 4.865316 6.542585 12.808420 5.491976 29 C 6.105395 5.330992 7.211512 13.891286 6.172549 30 C 5.867053 5.286414 6.683485 13.754294 6.114795 31 C 4.884807 4.780525 5.352266 12.531484 5.377505 32 H 2.098956 2.151015 6.376280 9.609607 1.080718 33 H 3.231882 2.148043 6.120373 12.211276 3.147163 34 H 3.246991 4.988263 1.938002 8.134181 4.363460 35 H 5.105914 6.106405 3.316772 10.932319 6.143115 36 H 6.937398 8.959982 3.347607 7.717570 8.244904 37 H 6.873988 9.084628 4.065375 5.634829 8.089785 38 H 8.036601 10.276387 5.828176 3.489838 9.088431 39 H 6.612122 8.655741 4.887884 3.492759 7.471067 40 H 5.152332 7.215929 2.524629 5.646798 6.236239 41 H 4.136838 4.399829 4.942388 10.693312 4.476107 42 H 7.042163 6.038803 8.286360 14.894331 6.981669 43 H 6.665493 5.967949 7.441369 14.662582 6.889542 44 H 3.260243 3.972116 4.039225 10.879039 4.124440 45 H 2.515565 4.194345 2.734784 9.116732 3.750671 46 H 5.640295 6.899299 3.003172 9.652921 6.634607 47 H 6.653134 7.873714 3.486198 10.574159 7.728598 48 H 6.077400 6.861576 4.185591 11.333108 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342377 1.553598 0.000000 14 C 4.761205 2.549914 1.563997 0.000000 15 C 5.837055 3.921435 2.559827 1.535487 0.000000 16 C 5.440852 2.967383 2.521408 1.506383 2.487595 17 C 7.217651 4.773403 4.810867 3.917142 4.684912 18 C 6.661512 4.353964 4.257718 3.669281 4.360461 19 C 10.318090 8.893439 8.893380 8.911171 9.277902 20 C 7.362445 5.317670 5.263318 4.931989 5.495731 21 C 8.331506 6.337383 6.493747 6.138072 6.787768 22 C 9.200993 7.409590 7.556373 7.334694 7.902968 23 C 9.203182 7.604146 7.591242 7.529405 7.943142 24 C 8.334740 6.780051 6.573040 6.590073 6.879376 25 C 7.371483 5.594218 5.324930 5.230490 5.568363 26 C 3.217756 2.512153 1.526222 2.538036 3.004367 27 C 3.596444 3.566526 2.532742 3.629379 3.683199 28 C 4.231155 4.701403 3.806290 4.779443 4.687013 29 C 4.541344 5.063000 4.350544 5.133882 5.128779 30 C 4.241801 4.382733 3.848983 4.427801 4.661910 31 C 3.585092 3.107798 2.563064 3.125046 3.627286 32 H 3.130871 4.459239 5.201469 6.632938 7.612544 33 H 1.080514 2.856854 3.532129 4.814540 5.835167 34 H 4.351456 2.648783 1.924640 2.495952 3.085098 35 H 4.879918 2.752054 2.166736 1.092269 2.154949 36 H 8.142259 5.731532 5.869899 4.953885 5.684885 37 H 8.570759 6.485555 6.781915 6.303522 7.067789 38 H 10.029324 8.262043 8.512858 8.264406 8.883782 39 H 8.587082 7.243795 6.918257 7.065652 7.216574 40 H 6.837588 5.128009 4.621404 4.608454 4.789197 41 H 3.895065 3.805298 2.724305 3.871266 3.833701 42 H 5.364973 6.107476 5.433378 6.185747 6.097068 43 H 4.901146 5.065833 4.698200 5.102195 5.375196 44 H 2.739458 1.090524 2.189892 2.811060 4.229424 45 H 3.310254 1.090397 2.180602 2.759722 4.196314 46 H 6.013976 4.218061 2.779552 2.168796 1.091947 47 H 6.795738 4.716551 3.511106 2.172221 1.092441 48 H 5.800288 4.242882 2.824217 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735587 6.614199 5.702979 0.000000 20 C 3.596481 2.537590 1.474752 4.228314 0.000000 21 C 4.717083 3.035106 2.503616 3.719898 1.400048 22 C 5.973010 4.411848 3.775558 2.453674 2.420809 23 C 6.316787 5.203119 4.267287 1.435701 2.792614 24 C 5.538079 4.939008 3.764649 2.454372 2.420719 25 C 4.155345 3.756387 2.486704 3.720911 1.399618 26 C 3.866602 6.243162 5.750364 10.265601 6.752710 27 C 4.883013 7.242770 6.558778 10.508397 7.369660 28 C 6.138797 8.536364 7.912795 11.845080 8.751337 29 C 6.585602 8.990815 8.553178 12.888451 9.542920 30 C 5.873503 8.211966 7.955600 12.700167 9.081660 31 C 4.526804 6.845978 6.598000 11.456138 7.748368 32 H 6.799639 7.999896 7.096270 8.866457 7.171551 33 H 5.699182 7.612374 7.191525 11.226157 8.044362 34 H 2.462894 4.205590 3.185712 7.077247 3.780444 35 H 2.119922 4.266238 4.328775 9.791509 5.699083 36 H 3.490189 1.079737 2.208320 6.610866 2.939439 37 H 4.822914 2.753815 2.728974 4.585130 2.160759 38 H 6.860114 5.077912 4.649083 2.674427 3.403840 39 H 6.179637 5.875501 4.633399 2.675659 3.403791 40 H 3.777272 4.022342 2.685852 4.594620 2.150442 41 H 4.905380 7.146770 6.288547 9.751902 6.912510 42 H 7.650968 10.058719 9.631163 13.907553 10.615007 43 H 6.516475 8.769536 8.653841 13.590487 9.854896 44 H 3.359472 5.097895 4.953253 9.791501 6.061274 45 H 2.575754 3.926631 3.505860 8.032538 4.421630 46 H 2.771996 4.808298 4.204382 8.591982 5.104573 47 H 2.697882 4.501955 4.416663 9.466632 5.610876 48 H 3.440266 5.717012 5.413288 10.251243 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386168 0.000000 26 C 8.008384 9.046011 9.003618 7.910638 6.707494 27 C 8.683878 9.587480 9.346260 8.140966 7.064478 28 C 10.067097 10.971007 10.707368 9.482131 8.429804 29 C 10.820967 11.824544 11.687977 10.518374 9.384630 30 C 10.294411 11.398316 11.424184 10.348661 9.125604 31 C 8.937431 10.065577 10.151224 9.126060 7.870812 32 H 7.926450 8.358600 8.084679 7.338319 6.851612 33 H 9.043245 9.999702 10.059154 9.171691 8.125469 34 H 5.098531 5.984136 5.823902 4.714530 3.533813 35 H 6.793270 8.061612 8.386631 7.535243 6.162734 36 H 2.942353 4.261476 5.271869 5.280241 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407506 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245496 9.034196 8.660995 7.402987 6.428279 42 H 11.899091 12.891591 12.727166 11.538004 10.426083 43 H 11.020434 12.176500 12.285897 11.256881 10.001138 44 H 6.998504 8.151150 8.472253 7.719723 6.495225 45 H 5.339982 6.428721 6.725886 6.025073 4.851144 46 H 6.463403 7.450192 7.320495 6.160239 4.928945 47 H 6.816520 7.973378 8.115797 7.142586 5.826641 48 H 7.844924 8.947016 8.939311 7.825655 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571984 5.508210 6.292266 7.062110 7.113007 33 H 3.039441 3.519018 3.894024 3.885985 3.446283 34 H 3.197159 3.608523 4.993065 5.876728 5.635442 35 H 2.757145 4.038898 4.997518 5.053972 4.097894 36 H 7.296657 8.317846 9.606330 10.030240 9.206810 37 H 8.305382 9.121424 10.490012 11.129300 10.478459 38 H 10.017202 10.603395 11.987705 12.811012 12.339070 39 H 8.138884 8.185049 9.473541 10.602765 10.574514 40 H 5.903052 6.145379 7.489163 8.493094 8.325124 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162526 1.083423 44 H 2.748604 3.987473 4.922257 4.980827 4.053177 45 H 3.461189 4.469661 5.690332 6.120462 5.429147 46 H 3.332304 3.678796 4.772513 5.478573 5.250832 47 H 4.011278 4.743894 5.668817 5.992890 5.429104 48 H 2.669406 3.205983 3.958330 4.274003 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416088 0.000000 33 H 2.987658 4.161770 0.000000 34 H 4.435529 4.999060 4.917478 0.000000 35 H 2.822256 7.126011 4.727883 3.497588 0.000000 36 H 7.843302 8.811904 8.542851 5.245356 5.211419 37 H 9.099615 8.383414 9.217251 5.628669 6.805511 38 H 10.991850 9.103733 10.832871 7.004698 8.928714 39 H 9.428028 7.387999 9.449272 5.000131 8.073206 40 H 7.128102 6.501648 7.550363 2.758964 5.623681 41 H 3.366856 5.163985 4.095501 3.167667 4.521608 42 H 3.386797 7.822924 4.648121 6.929940 6.061521 43 H 2.135388 7.906622 3.970831 6.557120 4.570426 44 H 2.817157 5.159664 2.705673 3.630504 2.567514 45 H 4.112119 4.598771 3.800788 2.535804 3.068473 46 H 4.260271 7.381390 6.168674 2.655954 3.061226 47 H 4.435386 8.581582 6.759705 3.899521 2.514259 48 H 3.079920 7.835953 5.637725 3.749927 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727122 2.458309 0.000000 39 H 6.290730 4.956591 4.301985 0.000000 40 H 4.746274 4.297257 4.956165 2.472959 0.000000 41 H 8.222498 8.794631 10.072408 7.344531 5.464477 42 H 11.094228 12.212395 13.882511 11.581778 9.514910 43 H 9.715158 11.120612 13.085384 11.535278 9.242362 44 H 5.988238 7.000956 8.947593 8.244566 6.076719 45 H 4.832418 5.444038 7.240924 6.600373 4.560002 46 H 5.819314 6.901115 8.477538 6.381352 4.040930 47 H 5.394052 7.007683 8.907834 7.553419 5.155231 48 H 6.714871 8.126429 9.937831 8.087026 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.469892 5.977605 4.533253 0.000000 45 H 4.538872 7.175541 6.084902 1.772510 0.000000 46 H 3.518079 6.438938 6.085564 4.762009 4.407695 47 H 4.912413 6.912919 6.010018 4.911749 4.850895 48 H 3.563357 5.175703 4.578557 4.426073 4.754454 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729799 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407176363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982640730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000029 0.000011 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3432 1989. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2368 81. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000434 0.000001517 0.000000717 2 9 0.000000427 0.000001483 0.000001208 3 9 -0.000000781 0.000000011 -0.000000494 4 8 0.000000411 0.000000072 -0.000000689 5 7 0.000000943 -0.000001238 -0.000000373 6 7 0.000001237 -0.000000153 -0.000000201 7 7 0.000001834 -0.000001018 0.000000389 8 7 -0.000001163 0.000000217 0.000000117 9 7 0.000000015 -0.000003334 -0.000001367 10 6 0.000002027 -0.000001595 0.000000105 11 6 0.000000394 -0.000000195 0.000000519 12 6 0.000001117 0.000000664 0.000000302 13 6 -0.000000142 0.000000483 0.000000661 14 6 -0.000000583 0.000001427 -0.000000103 15 6 -0.000001712 0.000000982 0.000000082 16 6 0.000000106 0.000000576 0.000000755 17 6 0.000000062 0.000000613 0.000000406 18 6 0.000000371 0.000000162 -0.000000364 19 6 -0.000000611 -0.000001366 -0.000002484 20 6 -0.000000389 -0.000000434 -0.000000112 21 6 0.000000183 -0.000000735 0.000000027 22 6 0.000000599 -0.000001523 -0.000000526 23 6 -0.000000192 -0.000002077 -0.000000733 24 6 -0.000000651 -0.000001713 -0.000000882 25 6 0.000000083 -0.000001137 -0.000000924 26 6 -0.000000179 0.000000803 0.000000064 27 6 -0.000000613 0.000000328 -0.000000222 28 6 -0.000000971 0.000000609 0.000000085 29 6 -0.000000661 0.000000860 0.000000428 30 6 0.000000009 0.000001362 0.000000619 31 6 0.000000160 0.000001459 0.000000709 32 1 0.000001823 -0.000001956 -0.000000362 33 1 0.000001332 0.000000124 0.000000578 34 1 -0.000000125 -0.000000537 0.000000189 35 1 -0.000000148 0.000001373 0.000000848 36 1 0.000000356 0.000000758 0.000000638 37 1 0.000000697 -0.000000291 -0.000000032 38 1 0.000000532 -0.000001359 -0.000000745 39 1 -0.000000866 -0.000001882 -0.000001419 40 1 -0.000000833 -0.000000801 -0.000000683 41 1 -0.000000697 -0.000000198 -0.000000271 42 1 -0.000000514 0.000001164 0.000000479 43 1 0.000000031 0.000001887 0.000001262 44 1 0.000000810 0.000000542 0.000001019 45 1 0.000000714 0.000000277 0.000000338 46 1 -0.000001327 0.000000690 -0.000000195 47 1 -0.000001337 0.000001722 0.000000298 48 1 -0.000001343 0.000001376 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000000941 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 0.000000785 RMS 0.000000198 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -5.00D-12 DEPred=-3.59D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00224 0.00310 0.00413 0.00503 Eigenvalues --- 0.00638 0.00771 0.00866 0.01141 0.01301 Eigenvalues --- 0.01450 0.01677 0.01822 0.01888 0.01968 Eigenvalues --- 0.02043 0.02134 0.02149 0.02160 0.02168 Eigenvalues --- 0.02185 0.02208 0.02217 0.02229 0.02243 Eigenvalues --- 0.02248 0.02284 0.02318 0.02392 0.02479 Eigenvalues --- 0.02584 0.02911 0.03192 0.03439 0.04087 Eigenvalues --- 0.04414 0.04887 0.05016 0.05355 0.05485 Eigenvalues --- 0.05523 0.05616 0.05959 0.06268 0.07294 Eigenvalues --- 0.07652 0.08107 0.08349 0.08953 0.11679 Eigenvalues --- 0.12652 0.12730 0.13808 0.14456 0.15031 Eigenvalues --- 0.15156 0.15455 0.15505 0.15795 0.15937 Eigenvalues --- 0.15951 0.16014 0.16022 0.16182 0.16423 Eigenvalues --- 0.17963 0.18790 0.19696 0.19930 0.20765 Eigenvalues --- 0.21167 0.21512 0.21757 0.22329 0.22650 Eigenvalues --- 0.22906 0.23191 0.23644 0.23763 0.24520 Eigenvalues --- 0.24628 0.24990 0.25420 0.25574 0.26488 Eigenvalues --- 0.27289 0.27738 0.29423 0.30149 0.31018 Eigenvalues --- 0.31189 0.32052 0.32909 0.34143 0.34315 Eigenvalues --- 0.34580 0.34600 0.34849 0.35254 0.35432 Eigenvalues --- 0.35478 0.35513 0.35520 0.35558 0.35609 Eigenvalues --- 0.35751 0.35944 0.36129 0.36475 0.36783 Eigenvalues --- 0.36956 0.38753 0.39307 0.40690 0.41172 Eigenvalues --- 0.42257 0.42705 0.43855 0.44301 0.45358 Eigenvalues --- 0.46061 0.46704 0.47107 0.47219 0.47920 Eigenvalues --- 0.48215 0.48328 0.49094 0.49571 0.50639 Eigenvalues --- 0.51952 0.52991 0.53966 0.55181 0.58905 Eigenvalues --- 0.60065 0.65361 1.29355 Eigenvalue 1 is 4.38D-07 Eigenvector: D12 D36 A85 D30 D38 1 0.26329 0.25319 0.24654 0.21550 0.21123 D9 D15 D33 D16 D37 1 -0.19456 0.18699 0.18694 0.18301 0.18277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-2.07369842D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.28001 0.18844 0.20189 0.03074 0.29893 Iteration 1 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83986 0.00000 0.00000 -0.00001 0.00000 1.83985 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93586 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 -0.00001 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 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0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.666126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992104 7.926201 6.673683 2 9 0 -2.014829 10.809364 2.836377 3 9 0 2.403573 9.481259 -0.007283 4 8 0 1.073315 8.394743 4.462092 5 7 0 1.118716 11.163837 5.087777 6 7 0 2.143249 10.900668 5.930082 7 7 0 2.713892 12.533173 4.472520 8 7 0 -0.509846 7.358286 6.485089 9 7 0 3.787365 4.284593 11.983395 10 6 0 3.070938 11.746326 5.522049 11 6 0 1.479608 12.132280 4.227348 12 6 0 -0.105606 10.394863 5.142215 13 6 0 -0.065303 9.168651 4.189099 14 6 0 -1.364281 8.316386 4.369078 15 6 0 -1.369591 7.100454 3.431421 16 6 0 -1.497279 7.857335 5.797632 17 6 0 -2.208365 7.236625 8.038633 18 6 0 -0.889759 7.008709 7.764431 19 6 0 2.997206 4.747612 11.271985 20 6 0 0.110844 6.432133 8.681626 21 6 0 -0.107495 6.402859 10.064235 22 6 0 0.833209 5.848421 10.917194 23 6 0 2.017875 5.319984 10.391896 24 6 0 2.251855 5.352269 9.013043 25 6 0 1.301856 5.905502 8.168713 26 6 0 0.057834 9.654023 2.747362 27 6 0 1.183269 9.331018 1.991481 28 6 0 1.306147 9.807538 0.696418 29 6 0 0.343051 10.607168 0.103615 30 6 0 -0.785374 10.935839 0.846465 31 6 0 -0.906443 10.458298 2.140057 32 1 0 4.037488 11.801931 6.002302 33 1 0 0.820388 12.508961 3.458548 34 1 0 0.916305 7.957457 5.317686 35 1 0 -2.220451 8.952037 4.132488 36 1 0 -2.756615 7.023045 8.943972 37 1 0 -1.010551 6.831336 10.484958 38 1 0 0.658922 5.831113 11.986849 39 1 0 3.171074 4.943664 8.609180 40 1 0 1.477162 5.927260 7.099639 41 1 0 1.959035 8.713493 2.423655 42 1 0 0.474343 10.962709 -0.911074 43 1 0 -1.570770 11.558127 0.434498 44 1 0 -0.944923 11.045772 4.895008 45 1 0 -0.214859 10.059262 6.173912 46 1 0 -0.487681 6.482573 3.612538 47 1 0 -2.263803 6.495537 3.598415 48 1 0 -1.361953 7.422312 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727362 5.419645 0.000000 4 O 4.651698 4.243816 4.788050 0.000000 5 N 5.467744 3.874734 5.517388 2.839265 0.000000 6 N 5.980990 5.183528 6.110221 3.095062 1.352185 7 N 7.656873 5.292381 5.429467 4.451764 2.190482 8 N 2.553370 5.242902 7.426031 2.770047 4.368858 9 N 9.349629 12.645396 13.141408 8.990518 10.099269 10 C 7.258105 5.827157 6.012438 4.043156 2.083040 11 C 6.608469 3.986979 5.080721 3.766876 1.344791 12 C 4.095309 3.022223 5.800688 2.419277 1.446806 13 C 4.035221 2.884866 4.878801 1.403534 2.488030 14 C 2.848377 2.997887 5.891197 2.440628 3.845748 15 C 3.718423 3.811354 5.632911 2.950467 5.044429 16 C 1.733987 4.213237 7.179890 2.946256 4.275544 17 C 1.718386 6.313904 9.541757 4.990221 5.932960 18 C 2.539956 6.324277 8.795401 4.084139 5.335123 19 C 8.192658 11.533638 12.246702 7.961003 9.107200 20 C 3.986522 7.605627 9.489516 4.752121 6.026656 21 C 4.705038 8.677392 10.826703 6.061841 6.995401 22 C 6.079275 9.900600 11.619285 6.943325 7.894129 23 C 6.761462 10.172603 11.207493 6.746030 7.943096 24 C 6.292602 9.280931 9.921585 5.599711 7.103945 25 C 4.975584 7.967564 8.991482 4.470749 6.097196 26 C 5.263410 2.374589 3.622210 2.357389 2.980361 27 C 6.428861 3.623146 2.346652 2.644355 3.598673 28 C 7.598821 4.075778 1.343874 4.028709 4.599860 29 C 7.840704 3.615034 2.350685 4.942108 5.074782 30 C 6.919830 2.342500 3.607503 4.794231 4.654704 31 C 5.596004 1.355223 4.064712 3.683686 3.645286 32 H 8.055259 6.902088 6.646075 4.771530 3.124540 33 H 6.773026 3.363657 4.866769 4.242388 2.133716 34 H 4.137072 4.783495 5.734914 0.973609 3.220979 35 H 2.847009 2.274169 6.228915 3.356801 4.117605 36 H 2.454660 7.224207 10.620514 6.052864 6.858176 37 H 4.432956 8.679520 11.347487 6.562138 7.241126 38 H 6.778578 10.754676 12.658064 7.960269 8.731927 39 H 7.115226 9.727552 9.768432 5.788685 7.436599 40 H 4.914422 7.362360 7.999843 3.634312 5.621193 41 H 6.572392 4.511608 2.587768 2.245289 3.715894 42 H 8.874974 4.501431 2.594891 5.985326 6.036712 43 H 7.357887 2.554771 4.505991 5.763653 5.389045 44 H 4.133565 2.332070 6.139429 3.359860 2.075983 45 H 3.537345 3.865448 6.737763 2.712995 2.044064 46 H 4.210322 4.653572 5.518566 2.610526 5.164405 47 H 3.469077 4.387687 6.610597 3.935642 5.954214 48 H 4.613166 3.478465 4.914692 3.343565 5.238642 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460428 6.420466 0.000000 9 N 9.116916 11.207349 7.625285 0.000000 10 C 1.319938 1.359456 5.744942 9.896450 0.000000 11 C 2.203768 1.320713 5.643257 11.272453 2.087473 12 C 2.435964 3.601449 3.344776 9.964556 3.472918 13 C 3.302818 4.373130 2.957467 9.972368 4.272841 14 C 4.627960 5.867154 2.474979 10.038558 5.724072 15 C 5.746736 6.875548 3.182849 10.375911 6.758191 16 C 4.746879 6.430657 1.302564 8.885697 6.005730 17 C 6.066939 8.062208 2.305052 7.760440 7.385231 18 C 5.264154 7.371749 1.379584 6.862650 6.569658 19 C 8.193000 10.340597 6.483008 1.159674 9.058101 20 C 5.627563 7.855897 2.463288 5.387988 6.854614 21 C 6.510557 8.764032 3.726259 4.831166 7.699774 22 C 7.218912 9.474002 4.871041 3.508473 8.300621 23 C 7.146155 9.357005 5.080077 2.595381 8.131557 24 C 6.348320 8.508537 4.247546 3.510088 7.330886 25 C 5.538149 7.718919 2.868350 4.832898 6.652045 26 C 4.004096 4.280225 4.423039 11.315674 4.599501 27 C 4.347176 4.330377 5.191418 11.492870 4.675673 28 C 5.411738 4.865160 6.542582 12.808404 5.491821 29 C 6.105291 5.330828 7.211511 13.891272 6.172396 30 C 5.866961 5.286267 6.683479 13.754281 6.114664 31 C 4.884731 4.780410 5.352259 12.531471 5.377401 32 H 2.098960 2.151012 6.376309 9.609704 1.080719 33 H 3.231880 2.148042 6.120370 12.211315 3.147161 34 H 3.246985 4.988267 1.937974 8.134162 4.363454 35 H 5.105917 6.106382 3.316768 10.932321 6.143104 36 H 6.937445 8.960013 3.347605 7.717570 8.244956 37 H 6.874068 9.084703 4.065382 5.634822 8.089879 38 H 8.036668 10.276461 5.828175 3.489827 9.088520 39 H 6.612101 8.655727 4.887876 3.492781 7.471051 40 H 5.152312 7.215909 2.524620 5.646811 6.236219 41 H 4.136749 4.399729 4.942389 10.693296 4.475985 42 H 7.042053 6.038628 8.286358 14.894318 6.981506 43 H 6.665406 5.967803 7.441363 14.662569 6.889416 44 H 3.260252 3.972127 4.039209 10.879032 4.124451 45 H 2.515569 4.194348 2.734799 9.116726 3.750676 46 H 5.640245 6.899232 3.003151 9.652895 6.634538 47 H 6.653117 7.873663 3.486200 10.574158 7.728558 48 H 6.077348 6.861492 4.185585 11.333089 6.940607 11 12 13 14 15 11 C 0.000000 12 C 2.523589 0.000000 13 C 3.342351 1.553593 0.000000 14 C 4.761180 2.549916 1.563999 0.000000 15 C 5.837011 3.921429 2.559820 1.535487 0.000000 16 C 5.440846 2.967385 2.521405 1.506380 2.487595 17 C 7.217651 4.773395 4.810858 3.917141 4.684921 18 C 6.661519 4.353958 4.257708 3.669279 4.360462 19 C 10.318107 8.893423 8.893358 8.911163 9.277889 20 C 7.362458 5.317660 5.263303 4.931984 5.495725 21 C 8.331531 6.337380 6.493736 6.138070 6.787764 22 C 9.201020 7.409582 7.556356 7.334687 7.902956 23 C 9.203193 7.604125 7.591215 7.529392 7.943124 24 C 8.334734 6.780021 6.573007 6.590056 6.879355 25 C 7.371480 5.594194 5.324903 5.230476 5.568346 26 C 3.217694 2.512146 1.526222 2.538040 3.004362 27 C 3.596385 3.566523 2.532749 3.629388 3.683195 28 C 4.231073 4.701394 3.806294 4.779451 4.687016 29 C 4.541245 5.062989 4.350548 5.133892 5.128789 30 C 4.241695 4.382716 3.848982 4.427807 4.661918 31 C 3.585002 3.107783 2.563061 3.125050 3.627291 32 H 3.130869 4.459239 5.201419 6.632914 7.612478 33 H 1.080515 2.856853 3.532113 4.814512 5.835125 34 H 4.351471 2.648781 1.924644 2.495949 3.085089 35 H 4.879896 2.752066 2.166747 1.092271 2.154952 36 H 8.142260 5.731523 5.869889 4.953884 5.684896 37 H 8.570798 6.485565 6.781916 6.303529 7.067795 38 H 10.029361 8.262042 8.512847 8.264403 8.883774 39 H 8.587066 7.243759 6.918219 7.065632 7.216548 40 H 6.837567 5.127976 4.621369 4.608436 4.789176 41 H 3.895030 3.805300 2.724316 3.871278 3.833697 42 H 5.364870 6.107462 5.433381 6.185756 6.097078 43 H 4.901037 5.065815 4.698197 5.102200 5.375208 44 H 2.739457 1.090526 2.189892 2.811052 4.229417 45 H 3.310247 1.090396 2.180605 2.759749 4.196333 46 H 6.013934 4.218045 2.779540 2.168791 1.091946 47 H 6.795701 4.716554 3.511104 2.172223 1.092441 48 H 5.800235 4.242882 2.824215 2.173798 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226554 1.365963 0.000000 19 C 7.735587 6.614206 5.702981 0.000000 20 C 3.596482 2.537593 1.474752 4.228316 0.000000 21 C 4.717086 3.035108 2.503615 3.719903 1.400049 22 C 5.973008 4.411848 3.775554 2.453679 2.420805 23 C 6.316781 5.203121 4.267283 1.435707 2.792609 24 C 5.538071 4.939012 3.764647 2.454379 2.420717 25 C 4.155338 3.756390 2.486702 3.720916 1.399617 26 C 3.866602 6.243158 5.750356 10.265572 6.752694 27 C 4.883017 7.242769 6.558773 10.508364 7.369644 28 C 6.138800 8.536364 7.912790 11.845047 8.751323 29 C 6.585607 8.990817 8.553176 12.888422 9.542909 30 C 5.873504 8.211965 7.955595 12.700139 9.081647 31 C 4.526803 6.845975 6.597994 11.456112 7.748354 32 H 6.799659 7.999959 7.096326 8.866519 7.171613 33 H 5.699168 7.612362 7.191523 11.226169 8.044367 34 H 2.462876 4.205557 3.185678 7.077211 3.780406 35 H 2.119919 4.266234 4.328773 9.791504 5.699080 36 H 3.490189 1.079737 2.208319 6.610877 2.939442 37 H 4.822925 2.753820 2.728978 4.585132 2.160764 38 H 6.860115 5.077914 4.649081 2.674430 3.403838 39 H 6.179628 5.875505 4.633398 2.675668 3.403791 40 H 3.777262 4.022345 2.685851 4.594624 2.150443 41 H 4.905387 7.146771 6.288545 9.751869 6.912496 42 H 7.650972 10.058722 9.631162 13.907523 10.614996 43 H 6.516476 8.769536 8.653837 13.590461 9.854885 44 H 3.359458 5.097869 4.953232 9.791478 6.061253 45 H 2.575786 3.926644 3.505869 8.032517 4.421626 46 H 2.771984 4.808291 4.204367 8.591952 5.104549 47 H 2.697890 4.501980 4.416677 9.466633 5.610883 48 H 3.440272 5.717027 5.413290 10.251221 6.539389 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407733 1.399507 0.000000 24 C 2.788419 2.425803 1.398937 0.000000 25 C 2.413843 2.788734 2.407915 1.386166 0.000000 26 C 8.008372 9.045992 9.003585 7.910598 6.707462 27 C 8.683866 9.587459 9.346225 8.140924 7.064447 28 C 10.067085 10.970987 10.707333 9.482090 8.429774 29 C 10.820959 11.824527 11.687946 10.518336 9.384603 30 C 10.294402 11.398299 11.424153 10.348623 9.125576 31 C 8.937421 10.065560 10.151194 9.126024 7.870783 32 H 7.926548 8.358699 8.084739 7.338336 6.851634 33 H 9.043260 9.999718 10.059159 9.171682 8.125462 34 H 5.098496 5.984098 5.823858 4.714483 3.533769 35 H 6.793270 8.061608 8.386621 7.535229 6.162722 36 H 2.942355 4.261476 5.271874 5.280250 4.280317 37 H 1.084487 2.133636 3.385885 3.872657 3.401380 38 H 2.147262 1.083898 2.156822 3.407382 3.872603 39 H 3.872396 3.407511 2.156284 1.083986 2.147817 40 H 3.395020 3.872289 3.391181 2.142867 1.083571 41 H 8.245485 9.034176 8.660959 7.402945 6.428249 42 H 11.899083 12.891574 12.727135 11.537967 10.426057 43 H 11.020426 12.176485 12.285869 11.256845 10.001112 44 H 6.998488 8.151131 8.472225 7.719688 6.495194 45 H 5.339983 6.428713 6.725864 6.025041 4.851121 46 H 6.463380 7.450161 7.320459 6.160202 4.928913 47 H 6.816530 7.973379 8.115792 7.142578 5.826637 48 H 7.844919 8.947002 8.939286 7.825624 6.543484 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824754 2.428696 1.385056 0.000000 30 C 2.442839 2.786049 2.381185 1.390394 0.000000 31 C 1.394815 2.379019 2.720871 2.393845 1.384227 32 H 5.571875 5.508055 6.292077 7.061929 7.112859 33 H 3.039399 3.518990 3.893971 3.885903 3.446180 34 H 3.197167 3.608543 4.993085 5.876745 5.635450 35 H 2.757162 4.038916 4.997535 5.053990 4.097909 36 H 7.296652 8.317844 9.606330 10.030243 9.206810 37 H 8.305384 9.121425 10.490014 11.129305 10.478464 38 H 10.017188 10.603379 11.987688 12.811000 12.339058 39 H 8.138836 8.184997 9.473490 10.602718 10.574468 40 H 5.903013 6.145341 7.489128 8.493062 8.325090 41 H 2.145680 1.081630 2.146286 3.402939 3.867574 42 H 3.907722 3.404383 2.147173 1.083162 2.162534 43 H 3.409884 3.868972 3.377843 2.162526 1.083423 44 H 2.748613 3.987487 4.922266 4.980834 4.053177 45 H 3.461189 4.469657 5.690322 6.120456 5.429141 46 H 3.332298 3.678795 4.772522 5.478589 5.250844 47 H 4.011275 4.743890 5.668817 5.992898 5.429113 48 H 2.669404 3.205974 3.958328 4.274015 3.879768 31 32 33 34 35 31 C 0.000000 32 H 6.415975 0.000000 33 H 2.987571 4.161767 0.000000 34 H 4.435532 4.999046 4.917498 0.000000 35 H 2.822272 7.126002 4.727854 3.497589 0.000000 36 H 7.843300 8.811980 8.542839 5.245323 5.211416 37 H 9.099619 8.383538 9.217277 5.628643 6.805521 38 H 10.991838 9.103855 10.832896 7.004663 8.928715 39 H 9.427984 7.387984 9.449256 5.000086 8.073188 40 H 7.128066 6.501628 7.550343 2.758915 5.623665 41 H 3.366858 5.163829 4.095497 3.167695 4.521627 42 H 3.386798 7.822728 4.648036 6.929959 6.061537 43 H 2.135389 7.906481 3.970718 6.557126 4.570439 44 H 2.817155 5.159680 2.705673 3.630499 2.567515 45 H 4.112117 4.598782 3.800785 2.535792 3.068512 46 H 4.260276 7.381307 6.168639 2.655935 3.061225 47 H 4.435393 8.581536 6.759665 3.899512 2.514261 48 H 3.079936 7.835858 5.637678 3.749920 2.474168 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727123 2.458305 0.000000 39 H 6.290739 4.956596 4.301990 0.000000 40 H 4.746280 4.297262 4.956166 2.472956 0.000000 41 H 8.222499 8.794632 10.072391 7.344478 5.464441 42 H 11.094231 12.212400 13.882498 11.581731 9.514879 43 H 9.715160 11.120618 13.085374 11.535234 9.242329 44 H 5.988210 7.000951 8.947580 8.244527 6.076682 45 H 4.832428 5.444056 7.240923 6.600334 4.559972 46 H 5.819309 6.901101 8.477510 6.381313 4.040897 47 H 5.394081 7.007702 8.907840 7.553407 5.155224 48 H 6.714889 8.126438 9.937821 8.086986 5.700746 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950577 2.519439 0.000000 44 H 4.469909 5.977609 4.533248 0.000000 45 H 4.538869 7.175531 6.084897 1.772510 0.000000 46 H 3.518076 6.438958 6.085579 4.761995 4.407695 47 H 4.912407 6.912927 6.010032 4.911746 4.850928 48 H 3.563342 5.175716 4.578582 4.426080 4.754477 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.774201 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321936 0.0729802 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5462621303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5038082539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000015 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2368 81. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000001481 0.000003123 0.000002884 2 9 -0.000001285 0.000002677 0.000001688 3 9 -0.000002238 -0.000000183 0.000000314 4 8 -0.000000966 0.000003052 -0.000007472 5 7 -0.000002077 -0.000002580 0.000001594 6 7 0.000003002 -0.000000044 0.000001852 7 7 -0.000001159 -0.000000812 0.000001850 8 7 0.000001334 -0.000000217 0.000001477 9 7 0.000001835 -0.000002045 -0.000001195 10 6 0.000003598 -0.000001803 -0.000000955 11 6 0.000004555 0.000003004 -0.000004646 12 6 0.000000916 0.000003761 0.000000564 13 6 0.000000825 -0.000002649 0.000002407 14 6 -0.000000373 0.000002151 -0.000002452 15 6 -0.000001896 -0.000000761 -0.000000190 16 6 -0.000000472 -0.000000927 0.000000541 17 6 0.000000376 -0.000001067 -0.000000611 18 6 -0.000000884 0.000001231 -0.000001030 19 6 -0.000006542 -0.000002391 -0.000005220 20 6 -0.000001565 0.000000814 -0.000000367 21 6 -0.000001091 -0.000001294 -0.000000846 22 6 0.000004686 -0.000002465 0.000000787 23 6 0.000001978 -0.000001596 0.000002475 24 6 -0.000000047 -0.000003262 0.000000837 25 6 0.000000293 -0.000000332 -0.000001801 26 6 0.000000141 0.000000357 -0.000000497 27 6 -0.000002716 0.000001276 0.000000822 28 6 0.000001798 0.000000449 -0.000001285 29 6 -0.000001761 0.000000815 0.000002456 30 6 -0.000000557 0.000001654 0.000000532 31 6 0.000002151 -0.000000778 -0.000000522 32 1 0.000001107 -0.000002132 0.000000198 33 1 0.000001007 0.000000096 0.000001579 34 1 -0.000000947 -0.000001457 0.000002514 35 1 0.000001265 0.000001418 0.000000457 36 1 -0.000000044 0.000000798 0.000000607 37 1 0.000000873 -0.000000187 -0.000000723 38 1 0.000000795 -0.000001462 -0.000001605 39 1 -0.000001319 -0.000001371 -0.000001079 40 1 -0.000001282 -0.000000900 -0.000000773 41 1 -0.000000232 -0.000000667 0.000000127 42 1 -0.000000030 0.000001142 0.000000052 43 1 0.000000127 0.000001650 0.000001447 44 1 0.000002241 0.000000149 0.000001196 45 1 0.000000258 -0.000000861 0.000000433 46 1 -0.000001212 0.000000379 -0.000000317 47 1 -0.000001421 0.000001952 0.000000516 48 1 -0.000001565 0.000002295 0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000001878 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 0.000005231 RMS 0.000001035 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 5.64D-10 DEPred=-2.67D-11 R=-2.12D+01 Trust test=-2.12D+01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00235 0.00337 0.00390 0.00480 Eigenvalues --- 0.00589 0.00790 0.00837 0.01234 0.01306 Eigenvalues --- 0.01589 0.01743 0.01818 0.01943 0.01965 Eigenvalues --- 0.02093 0.02127 0.02147 0.02161 0.02164 Eigenvalues --- 0.02176 0.02204 0.02213 0.02225 0.02230 Eigenvalues --- 0.02251 0.02263 0.02300 0.02351 0.02453 Eigenvalues --- 0.02490 0.03018 0.03248 0.03734 0.04345 Eigenvalues --- 0.04495 0.04979 0.05094 0.05290 0.05566 Eigenvalues --- 0.05580 0.05684 0.05875 0.06701 0.07175 Eigenvalues --- 0.07843 0.08216 0.08434 0.09059 0.11759 Eigenvalues --- 0.12753 0.13432 0.13950 0.14675 0.15094 Eigenvalues --- 0.15295 0.15412 0.15636 0.15817 0.15937 Eigenvalues --- 0.15962 0.16015 0.16027 0.16296 0.16690 Eigenvalues --- 0.18040 0.18814 0.19895 0.20495 0.20990 Eigenvalues --- 0.21562 0.21660 0.21911 0.22530 0.22798 Eigenvalues --- 0.23004 0.23216 0.23763 0.24047 0.24606 Eigenvalues --- 0.24992 0.25117 0.25467 0.26050 0.27012 Eigenvalues --- 0.27967 0.28758 0.29571 0.29945 0.31248 Eigenvalues --- 0.32180 0.32808 0.33648 0.34144 0.34308 Eigenvalues --- 0.34622 0.34664 0.34860 0.35286 0.35463 Eigenvalues --- 0.35489 0.35507 0.35546 0.35562 0.35619 Eigenvalues --- 0.35774 0.36021 0.36226 0.36603 0.36984 Eigenvalues --- 0.37535 0.37927 0.39445 0.41253 0.41610 Eigenvalues --- 0.42387 0.42708 0.43521 0.44266 0.45294 Eigenvalues --- 0.46013 0.46800 0.47097 0.47288 0.47946 Eigenvalues --- 0.48284 0.48864 0.49391 0.49768 0.50417 Eigenvalues --- 0.51844 0.52655 0.53210 0.55104 0.58908 Eigenvalues --- 0.59904 0.66877 1.28521 Eigenvalue 1 is 4.36D-07 Eigenvector: D76 D75 D74 D73 D35 1 -0.33372 -0.31549 -0.24947 -0.23125 -0.22375 D33 D34 A85 D32 D30 1 -0.22182 -0.22010 -0.19219 -0.18789 -0.18596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-5.24157003D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01115 0.13974 0.06435 0.77320 0.01156 Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00001 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 -0.00001 0.00000 -0.00001 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93586 0.00000 0.00001 0.00000 0.00001 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 -0.00001 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 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D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00209 0.00000 -0.00001 0.00000 -0.00001 0.00208 D95 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13986 0.00000 -0.00001 0.00000 -0.00001 3.13985 D97 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10886 0.00000 -0.00001 0.00000 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02331 0.00000 0.00001 0.00000 0.00001 -0.02329 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00001 0.00000 0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.871571D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992096 7.926221 6.673689 2 9 0 -2.014834 10.809369 2.836358 3 9 0 2.403552 9.481218 -0.007310 4 8 0 1.073320 8.394739 4.462048 5 7 0 1.118731 11.163829 5.087796 6 7 0 2.143237 10.900669 5.930141 7 7 0 2.713907 12.533204 4.472625 8 7 0 -0.509838 7.358284 6.485081 9 7 0 3.787402 4.284637 11.983380 10 6 0 3.070929 11.746345 5.522154 11 6 0 1.479645 12.132291 4.227389 12 6 0 -0.105595 10.394862 5.142202 13 6 0 -0.065297 9.168647 4.189082 14 6 0 -1.364278 8.316392 4.369070 15 6 0 -1.369622 7.100460 3.431412 16 6 0 -1.497272 7.857339 5.797627 17 6 0 -2.208359 7.236616 8.038625 18 6 0 -0.889753 7.008704 7.764421 19 6 0 2.997211 4.747622 11.271981 20 6 0 0.110849 6.432130 8.681619 21 6 0 -0.107484 6.402870 10.064230 22 6 0 0.833225 5.848440 10.917195 23 6 0 2.017881 5.319987 10.391899 24 6 0 2.251852 5.352250 9.013044 25 6 0 1.301858 5.905486 8.168710 26 6 0 0.057829 9.654019 2.747343 27 6 0 1.183259 9.331007 1.991462 28 6 0 1.306136 9.807514 0.696394 29 6 0 0.343036 10.607140 0.103590 30 6 0 -0.785386 10.935820 0.846440 31 6 0 -0.906449 10.458289 2.140035 32 1 0 4.037453 11.801962 6.002455 33 1 0 0.820440 12.508979 3.458580 34 1 0 0.916328 7.957455 5.317651 35 1 0 -2.220438 8.952057 4.132486 36 1 0 -2.756607 7.023036 8.943964 37 1 0 -1.010534 6.831362 10.484948 38 1 0 0.658943 5.831149 11.986849 39 1 0 3.171067 4.943636 8.609184 40 1 0 1.477158 5.927229 7.099634 41 1 0 1.959024 8.713482 2.423640 42 1 0 0.474330 10.962671 -0.911103 43 1 0 -1.570783 11.558106 0.434473 44 1 0 -0.944901 11.045778 4.894986 45 1 0 -0.214874 10.059250 6.173894 46 1 0 -0.487714 6.482565 3.612502 47 1 0 -2.263839 6.495556 3.598426 48 1 0 -1.362009 7.422331 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898234 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651717 4.243819 4.788018 0.000000 5 N 5.467729 3.874770 5.517432 2.839275 0.000000 6 N 5.980957 5.183568 6.110314 3.095110 1.352187 7 N 7.656857 5.292445 5.429619 4.451801 2.190482 8 N 2.553376 5.242917 7.426025 2.770071 4.368846 9 N 9.349628 12.645398 13.141391 8.990529 10.099217 10 C 7.258075 5.827212 6.012584 4.043208 2.083043 11 C 6.608470 3.987038 5.080795 3.766890 1.344796 12 C 4.095306 3.022239 5.800693 2.419285 1.446805 13 C 4.035226 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997894 5.891186 2.440629 3.845751 15 C 3.718422 3.811351 5.632909 2.950481 5.044450 16 C 1.733992 4.213249 7.179883 2.946272 4.275536 17 C 1.718385 6.313921 9.541752 4.990247 5.932952 18 C 2.539957 6.324292 8.795396 4.084167 5.335109 19 C 8.192654 11.533651 12.246705 7.961030 9.107170 20 C 3.986522 7.605644 9.489517 4.752154 6.026638 21 C 4.705035 8.677405 10.826701 6.061871 6.995372 22 C 6.079276 9.900615 11.619287 6.943357 7.894097 23 C 6.761465 10.172626 11.207504 6.746068 7.943077 24 C 6.292607 9.280960 9.921602 5.599754 7.103942 25 C 4.975590 7.967590 8.991490 4.470789 6.097191 26 C 5.263413 2.374592 3.622209 2.357376 2.980395 27 C 6.428861 3.623147 2.346651 2.644330 3.598705 28 C 7.598823 4.075782 1.343872 4.028683 4.599904 29 C 7.840703 3.615033 2.350686 4.942083 5.074831 30 C 6.919833 2.342499 3.607504 4.794216 4.654755 31 C 5.596008 1.355226 4.064710 3.683676 3.645330 32 H 8.055215 6.902144 6.646259 4.771594 3.124541 33 H 6.773036 3.363720 4.866824 4.242389 2.133717 34 H 4.137100 4.783507 5.734885 0.973612 3.220968 35 H 2.847018 2.274165 6.228901 3.356793 4.117596 36 H 2.454659 7.224224 10.620510 6.052891 6.858167 37 H 4.432945 8.679521 11.347476 6.562158 7.241084 38 H 6.778575 10.754684 12.658061 7.960297 8.731885 39 H 7.115232 9.727585 9.768455 5.788729 7.436603 40 H 4.914430 7.362392 7.999856 3.634357 5.621204 41 H 6.572388 4.511610 2.587768 2.245257 3.715914 42 H 8.874976 4.501433 2.594888 5.985300 6.036763 43 H 7.357889 2.554767 4.505993 5.763639 5.389095 44 H 4.133573 2.332080 6.139422 3.359861 2.075979 45 H 3.537311 3.865447 6.737771 2.713016 2.044066 46 H 4.210337 4.653571 5.518549 2.610549 5.164435 47 H 3.469063 4.387680 6.610602 3.935654 5.954223 48 H 4.613152 3.478439 4.914705 3.343577 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460410 6.420461 0.000000 9 N 9.116845 11.207261 7.625278 0.000000 10 C 1.319937 1.359456 5.744928 9.896357 0.000000 11 C 2.203772 1.320711 5.643258 11.272392 2.087475 12 C 2.435966 3.601449 3.344778 9.964537 3.472920 13 C 3.302848 4.373170 2.957473 9.972358 4.272882 14 C 4.627968 5.867183 2.474983 10.038554 5.724093 15 C 5.746774 6.875613 3.182860 10.375929 6.758250 16 C 4.746865 6.430660 1.302565 8.885692 6.005724 17 C 6.066908 8.062190 2.305054 7.760440 7.385199 18 C 5.264124 7.371729 1.379584 6.862648 6.569628 19 C 8.192955 10.340541 6.483006 1.159674 9.058039 20 C 5.627528 7.855867 2.463289 5.387986 6.854573 21 C 6.510502 8.763977 3.726259 4.831168 7.699707 22 C 7.218854 9.473939 4.871045 3.508475 8.300546 23 C 7.146119 9.356964 5.080083 2.595374 8.131508 24 C 6.348311 8.508526 4.247553 3.510072 7.330871 25 C 5.538137 7.718911 2.868357 4.832886 6.652031 26 C 4.004156 4.280310 4.423045 11.315668 4.599584 27 C 4.347250 4.330487 5.191419 11.492860 4.675782 28 C 5.411823 4.865298 6.542583 12.808392 5.491950 29 C 6.105373 5.330968 7.211511 13.891260 6.172521 30 C 5.867033 5.286388 6.683484 13.754274 6.114769 31 C 4.884791 4.780505 5.352266 12.531466 5.377485 32 H 2.098956 2.151016 6.376289 9.609588 1.080719 33 H 3.231882 2.148044 6.120376 12.211260 3.147164 34 H 3.246992 4.988271 1.938002 8.134163 4.363464 35 H 5.105909 6.106396 3.316771 10.932314 6.143108 36 H 6.937409 8.959987 3.347606 7.717573 8.244914 37 H 6.873994 9.084630 4.065375 5.634829 8.089792 38 H 8.036595 10.276380 5.828176 3.489838 9.088427 39 H 6.612106 8.655730 4.887883 3.492756 7.471054 40 H 5.152327 7.215929 2.524628 5.646797 6.236238 41 H 4.136819 4.399826 4.942383 10.693282 4.476089 42 H 7.042138 6.038775 8.286358 14.894304 6.981637 43 H 6.665473 5.967919 7.441368 14.662562 6.889515 44 H 3.260245 3.972116 4.039220 10.879019 4.124442 45 H 2.515569 4.194344 2.734786 9.116715 3.750674 46 H 5.640301 6.899306 3.003179 9.652932 6.634613 47 H 6.653137 7.873715 3.486201 10.574173 7.728600 48 H 6.077399 6.861575 4.185594 11.333114 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761204 2.549913 1.563998 0.000000 15 C 5.837057 3.921435 2.559829 1.535488 0.000000 16 C 5.440855 2.967385 2.521409 1.506384 2.487596 17 C 7.217653 4.773405 4.810867 3.917144 4.684915 18 C 6.661515 4.353964 4.257715 3.669282 4.360466 19 C 10.318073 8.893420 8.893362 8.911166 9.277909 20 C 7.362445 5.317665 5.263311 4.931989 5.495738 21 C 8.331504 6.337378 6.493741 6.138073 6.787775 22 C 9.200986 7.409580 7.556363 7.334694 7.902976 23 C 9.203172 7.604132 7.591229 7.529403 7.943150 24 C 8.334732 6.780038 6.573027 6.590071 6.879384 25 C 7.371480 5.594209 5.324920 5.230488 5.568371 26 C 3.217752 2.512151 1.526222 2.538038 3.004369 27 C 3.596444 3.566524 2.532742 3.629382 3.683205 28 C 4.231149 4.701401 3.806290 4.779446 4.687019 29 C 4.541331 5.062997 4.350544 5.133885 5.128782 30 C 4.241783 4.382730 3.848984 4.427804 4.661910 31 C 3.585077 3.107796 2.563065 3.125048 3.627285 32 H 3.130872 4.459239 5.201464 6.632937 7.612545 33 H 1.080514 2.856854 3.532135 4.814538 5.835168 34 H 4.351466 2.648785 1.924641 2.495958 3.085110 35 H 4.879908 2.752049 2.166736 1.092269 2.154949 36 H 8.142260 5.731533 5.869899 4.953888 5.684888 37 H 8.570757 6.485552 6.781910 6.303523 7.067795 38 H 10.029314 8.262032 8.512848 8.264406 8.883789 39 H 8.587072 7.243779 6.918242 7.065649 7.216583 40 H 6.837586 5.128000 4.621393 4.608452 4.789204 41 H 3.895070 3.805295 2.724305 3.871269 3.833710 42 H 5.364958 6.107473 5.433378 6.185750 6.097071 43 H 4.901123 5.065829 4.698200 5.102196 5.375194 44 H 2.739456 1.090524 2.189892 2.811052 4.229418 45 H 3.310253 1.090397 2.180602 2.759724 4.196319 46 H 6.013983 4.218064 2.779553 2.168797 1.091947 47 H 6.795737 4.716550 3.511108 2.172221 1.092441 48 H 5.800288 4.242881 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035109 2.503617 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435700 2.792614 24 C 5.538078 4.939010 3.764649 2.454370 2.420719 25 C 4.155345 3.756389 2.486704 3.720909 1.399619 26 C 3.866605 6.243164 5.750363 10.265581 6.752704 27 C 4.883015 7.242770 6.558775 10.508371 7.369651 28 C 6.138800 8.536366 7.912791 11.845053 8.751328 29 C 6.585606 8.990819 8.553177 12.888427 9.542914 30 C 5.873507 8.211972 7.955601 12.700147 9.081657 31 C 4.526808 6.845984 6.598002 11.456121 7.748365 32 H 6.799647 7.999909 7.096282 8.866438 7.171558 33 H 5.699183 7.612374 7.191526 11.226140 8.044361 34 H 2.462898 4.205589 3.185709 7.077227 3.780436 35 H 2.119923 4.266240 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939438 37 H 4.822916 2.753818 2.728975 4.585130 2.160759 38 H 6.860114 5.077916 4.649085 2.674428 3.403840 39 H 6.179636 5.875502 4.633399 2.675656 3.403792 40 H 3.777271 4.022342 2.685851 4.594618 2.150442 41 H 4.905381 7.146767 6.288541 9.751873 6.912498 42 H 7.650972 10.058724 9.631163 13.907527 10.615001 43 H 6.516479 8.769543 8.653842 13.590468 9.854893 44 H 3.359467 5.097892 4.953248 9.791480 6.061266 45 H 2.575759 3.926635 3.505862 8.032520 4.421626 46 H 2.772000 4.808302 4.204389 8.591993 5.104583 47 H 2.697881 4.501956 4.416667 9.466645 5.610884 48 H 3.440267 5.717014 5.413291 10.251249 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008378 9.046002 9.003603 7.910624 6.707483 27 C 8.683869 9.587466 9.346241 8.140947 7.064464 28 C 10.067088 10.970992 10.707348 9.482111 8.429789 29 C 10.820961 11.824532 11.687959 10.518356 9.384617 30 C 10.294408 11.398308 11.424171 10.348647 9.125595 31 C 8.937428 10.065570 10.151212 9.126048 7.870804 32 H 7.926457 8.358599 8.084671 7.338311 6.851611 33 H 9.043241 9.999693 10.059144 9.171684 8.125466 34 H 5.098523 5.984124 5.823886 4.714515 3.533801 35 H 6.793270 8.061611 8.386628 7.535240 6.162732 36 H 2.942355 4.261480 5.271871 5.280243 4.280313 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245484 9.034178 8.660972 7.402965 6.428261 42 H 11.899085 12.891578 12.727148 11.537986 10.426070 43 H 11.020431 12.176493 12.285885 11.256867 10.001129 44 H 6.998496 8.151138 8.472238 7.719709 6.495214 45 H 5.339977 6.428711 6.725874 6.025061 4.851136 46 H 6.463413 7.450203 7.320507 6.160251 4.928957 47 H 6.816529 7.973389 8.115810 7.142598 5.826652 48 H 7.844930 8.947023 8.939319 7.825663 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571967 5.508185 6.292233 7.062076 7.112978 33 H 3.039445 3.519030 3.894032 3.885983 3.446270 34 H 3.197160 3.608522 4.993063 5.876727 5.635443 35 H 2.757149 4.038903 4.997525 5.053978 4.097900 36 H 7.296659 8.317846 9.606332 10.030245 9.206818 37 H 8.305379 9.121417 10.490006 11.129297 10.478459 38 H 10.017192 10.603380 11.987689 12.811000 12.339062 39 H 8.138866 8.185026 9.473517 10.602743 10.574497 40 H 5.903041 6.145364 7.489148 8.493081 8.325114 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987475 4.922260 4.980829 4.053179 45 H 3.461189 4.469658 5.690329 6.120460 5.429146 46 H 3.332302 3.678797 4.772512 5.478570 5.250827 47 H 4.011281 4.743902 5.668825 5.992896 5.429106 48 H 2.669409 3.205995 3.958340 4.274007 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416067 0.000000 33 H 2.987647 4.161772 0.000000 34 H 4.435530 4.999062 4.917490 0.000000 35 H 2.822261 7.126005 4.727873 3.497592 0.000000 36 H 7.843309 8.811917 8.542849 5.245354 5.211423 37 H 9.099615 8.383424 9.217247 5.628663 6.805512 38 H 10.991842 9.103731 10.832860 7.004686 8.928713 39 H 9.428012 7.387984 9.449263 5.000114 8.073202 40 H 7.128092 6.501646 7.550363 2.758951 5.623679 41 H 3.366856 5.163961 4.095518 3.167664 4.521612 42 H 3.386797 7.822886 4.648117 6.929940 6.061528 43 H 2.135387 7.906592 3.970810 6.557121 4.570431 44 H 2.817157 5.159667 2.705670 3.630505 2.567502 45 H 4.112119 4.598774 3.800786 2.535806 3.068470 46 H 4.260267 7.381395 6.168680 2.655968 3.061226 47 H 4.435387 8.581584 6.759703 3.899531 2.514259 48 H 3.079917 7.835951 5.637725 3.749940 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336694 0.000000 38 H 4.727126 2.458309 0.000000 39 H 6.290731 4.956590 4.301984 0.000000 40 H 4.746273 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794620 10.072389 7.344505 5.464460 42 H 11.094234 12.212392 13.882498 11.581755 9.514896 43 H 9.715167 11.120613 13.085377 11.535261 9.242352 44 H 5.988235 7.000949 8.947580 8.244550 6.076708 45 H 4.832421 5.444035 7.240914 6.600359 4.559995 46 H 5.819319 6.901124 8.477549 6.381364 4.040942 47 H 5.394055 7.007690 8.907846 7.553433 5.155241 48 H 6.714874 8.126434 9.937837 8.087034 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977608 4.533253 0.000000 45 H 4.538869 7.175538 6.084900 1.772508 0.000000 46 H 3.518084 6.438935 6.085558 4.762006 4.407703 47 H 4.912423 6.912926 6.010019 4.911739 4.850898 48 H 3.563373 5.175708 4.578552 4.426065 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413391868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988855915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3066 811. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000166 0.000001370 0.000000715 2 9 0.000000436 0.000001550 0.000001060 3 9 -0.000001013 0.000000093 -0.000000405 4 8 -0.000000313 -0.000000196 -0.000000091 5 7 0.000001364 -0.000000158 0.000000267 6 7 0.000001165 -0.000000990 -0.000000094 7 7 0.000001686 -0.000001000 -0.000000007 8 7 -0.000000383 0.000000224 0.000000006 9 7 -0.000000176 -0.000002892 -0.000001708 10 6 0.000001426 -0.000001284 -0.000000097 11 6 0.000001297 -0.000000298 0.000000586 12 6 0.000000699 0.000000210 0.000000522 13 6 -0.000000009 0.000000508 0.000000169 14 6 -0.000000482 0.000000863 0.000000530 15 6 -0.000001159 0.000001250 0.000000208 16 6 -0.000000187 0.000000777 0.000000378 17 6 -0.000000002 0.000000676 0.000000463 18 6 0.000000011 0.000000240 -0.000000007 19 6 -0.000000335 -0.000002399 -0.000001540 20 6 0.000000059 -0.000000588 -0.000000357 21 6 0.000000334 -0.000000720 -0.000000142 22 6 0.000000168 -0.000001254 -0.000000711 23 6 -0.000000027 -0.000001690 -0.000001219 24 6 -0.000000517 -0.000001546 -0.000001048 25 6 -0.000000517 -0.000001004 -0.000000711 26 6 -0.000000223 0.000000621 0.000000308 27 6 -0.000000536 0.000000236 -0.000000086 28 6 -0.000000740 0.000000421 0.000000071 29 6 -0.000000452 0.000001047 0.000000333 30 6 -0.000000142 0.000001411 0.000000779 31 6 -0.000000136 0.000001262 0.000000827 32 1 0.000001711 -0.000001860 -0.000000432 33 1 0.000001346 0.000000140 0.000000621 34 1 -0.000000308 -0.000000219 -0.000000354 35 1 -0.000000201 0.000001507 0.000000766 36 1 0.000000243 0.000000772 0.000000560 37 1 0.000000569 -0.000000343 0.000000061 38 1 0.000000509 -0.000001409 -0.000000612 39 1 -0.000000854 -0.000001924 -0.000001466 40 1 -0.000000775 -0.000000856 -0.000000810 41 1 -0.000000760 -0.000000155 -0.000000445 42 1 -0.000000617 0.000001179 0.000000430 43 1 0.000000050 0.000001874 0.000001082 44 1 0.000001011 0.000000763 0.000000794 45 1 0.000000948 0.000000098 0.000000441 46 1 -0.000001499 0.000000756 -0.000000164 47 1 -0.000001475 0.000001571 0.000000319 48 1 -0.000001361 0.000001369 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002892 RMS 0.000000897 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 0.000000309 RMS 0.000000050 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 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -5.94D-10 DEPred=-6.87D-10 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.67D-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 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00005 0.00193 0.00335 0.00381 Eigenvalues --- 0.00557 0.00704 0.00734 0.00876 0.01222 Eigenvalues --- 0.01523 0.01580 0.01737 0.01883 0.01918 Eigenvalues --- 0.02015 0.02023 0.02124 0.02139 0.02156 Eigenvalues --- 0.02174 0.02197 0.02207 0.02214 0.02237 Eigenvalues --- 0.02245 0.02254 0.02274 0.02331 0.02440 Eigenvalues --- 0.02626 0.02805 0.03002 0.03365 0.03970 Eigenvalues --- 0.04163 0.04527 0.04728 0.05038 0.05281 Eigenvalues --- 0.05452 0.05481 0.05609 0.06431 0.07026 Eigenvalues --- 0.07395 0.07726 0.08103 0.08614 0.10014 Eigenvalues --- 0.10707 0.12085 0.12719 0.13890 0.14354 Eigenvalues --- 0.14956 0.15312 0.15446 0.15789 0.15853 Eigenvalues --- 0.15926 0.15956 0.16006 0.16028 0.16441 Eigenvalues --- 0.17472 0.18226 0.18789 0.19684 0.20333 Eigenvalues --- 0.20505 0.21325 0.21620 0.22133 0.22533 Eigenvalues --- 0.23052 0.23142 0.23461 0.23932 0.24517 Eigenvalues --- 0.24803 0.24961 0.25205 0.26162 0.26522 Eigenvalues --- 0.27264 0.27731 0.28950 0.29756 0.30838 Eigenvalues --- 0.31663 0.31973 0.32839 0.33476 0.34144 Eigenvalues --- 0.34365 0.34577 0.34642 0.34979 0.35123 Eigenvalues --- 0.35325 0.35502 0.35530 0.35534 0.35626 Eigenvalues --- 0.35645 0.35737 0.35914 0.36177 0.36560 Eigenvalues --- 0.37115 0.37751 0.38932 0.40143 0.40883 Eigenvalues --- 0.41778 0.42561 0.43050 0.44385 0.45224 Eigenvalues --- 0.45722 0.46235 0.46443 0.47128 0.47363 Eigenvalues --- 0.47950 0.48421 0.49141 0.49855 0.50882 Eigenvalues --- 0.52003 0.52883 0.54735 0.55428 0.58591 Eigenvalues --- 0.59057 0.63505 1.20821 Eigenvalue 1 is 1.27D-09 Eigenvector: D13 D33 D76 D35 D34 1 0.32263 0.22312 0.20835 0.19474 0.19172 D36 D75 D14 D30 D65 1 0.18714 0.18496 0.18494 0.18283 -0.17270 Eigenvalue 2 is 5.23D-05 Eigenvector: D65 D67 D63 D40 D74 1 -0.31130 -0.27946 -0.24604 0.19115 -0.19039 D73 D46 D39 D41 D43 1 -0.18478 0.18208 0.17935 0.17762 0.17544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-1.48672889D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.82949 0.02561 0.20251 0.16312 -0.22072 Iteration 1 RMS(Cart)= 0.00018876 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 3.27677 0.00000 0.00000 -0.00003 -0.00003 3.27674 R2 3.24728 0.00000 0.00000 0.00001 0.00001 3.24729 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56099 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 -0.00002 -0.00002 2.55525 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73406 0.00000 0.00000 0.00003 0.00003 2.73409 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00002 0.00002 2.46151 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60702 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00002 0.00002 2.93589 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R20 2.06055 0.00000 0.00000 -0.00001 -0.00001 2.06055 R21 2.95553 0.00000 0.00000 0.00002 0.00002 2.95555 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90166 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00001 0.00001 2.06349 R27 2.06441 0.00000 0.00000 -0.00001 -0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00002 0.00002 2.78690 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64572 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64491 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 -0.00001 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00001 0.00001 2.61739 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 2.61581 0.00000 0.00000 -0.00001 -0.00001 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 -0.00003 -0.00003 1.86265 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11098 0.00000 0.00000 -0.00001 -0.00001 2.11097 A5 2.25742 0.00000 0.00000 0.00001 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00001 0.00001 1.95817 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00001 0.00001 2.12254 A11 2.15100 0.00000 0.00000 -0.00001 -0.00001 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 -0.00003 -0.00003 1.95460 A16 1.90236 0.00000 0.00000 0.00002 0.00002 1.90238 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00003 0.00003 1.91788 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89764 A21 1.91446 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00002 0.00002 1.91555 A25 1.90776 0.00000 0.00000 -0.00003 -0.00003 1.90773 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94350 0.00000 0.00000 -0.00003 -0.00003 1.94346 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91504 0.00000 0.00000 0.00003 0.00003 1.91507 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 -0.00002 -0.00002 1.88971 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A35 1.92853 0.00000 0.00000 0.00002 0.00002 1.92855 A36 1.89908 0.00000 0.00000 0.00000 -0.00001 1.89907 A37 1.89609 0.00000 0.00000 -0.00001 -0.00001 1.89608 A38 1.89121 0.00000 0.00000 -0.00001 -0.00001 1.89120 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00002 0.00002 2.11044 A44 2.24653 0.00000 0.00000 -0.00002 -0.00002 2.24651 A45 1.99293 0.00000 0.00000 -0.00001 -0.00001 1.99292 A46 2.08170 0.00000 0.00000 0.00001 0.00001 2.08171 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 -0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00001 0.00001 2.07915 A51 2.10646 0.00000 0.00000 -0.00001 -0.00001 2.10646 A52 2.09984 0.00000 0.00000 0.00001 0.00001 2.09985 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 -0.00001 -0.00001 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 -0.00002 -0.00002 2.09191 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A60 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08856 A61 2.09480 0.00000 0.00000 0.00001 0.00001 2.09482 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00001 0.00001 2.08482 A65 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00001 0.00001 2.04404 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13765 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A77 2.11915 0.00000 0.00000 -0.00001 -0.00001 2.11914 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 -0.00001 -0.00001 2.11876 A80 2.08299 0.00000 0.00000 0.00001 0.00001 2.08300 A81 2.08412 0.00000 0.00000 -0.00001 -0.00001 2.08411 A82 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00002 0.00002 3.14095 A85 3.14258 0.00000 0.00000 -0.00003 -0.00003 3.14255 D1 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D2 3.12810 0.00000 0.00000 0.00002 0.00002 3.12812 D3 0.00819 0.00000 0.00000 0.00002 0.00002 0.00820 D4 -3.11231 0.00000 0.00000 0.00001 0.00001 -3.11230 D5 1.24831 0.00000 0.00000 0.00002 0.00002 1.24833 D6 -0.86633 0.00000 0.00000 -0.00001 -0.00001 -0.86634 D7 -2.96654 0.00000 0.00000 -0.00001 -0.00001 -2.96655 D8 0.00555 0.00000 0.00000 -0.00006 -0.00006 0.00549 D9 3.08552 0.00000 0.00000 0.00004 0.00004 3.08556 D10 -0.00683 0.00000 0.00000 0.00007 0.00007 -0.00676 D11 3.14110 0.00000 0.00000 -0.00003 -0.00003 3.14108 D12 -3.08008 0.00000 0.00000 -0.00004 -0.00004 -3.08012 D13 0.06786 0.00000 0.00000 -0.00014 -0.00013 0.06772 D14 -1.59133 0.00000 0.00000 -0.00008 -0.00008 -1.59141 D15 2.55001 0.00000 0.00000 -0.00008 -0.00008 2.54993 D16 0.50559 0.00000 0.00000 -0.00007 -0.00007 0.50552 D17 1.47518 0.00000 0.00000 0.00003 0.00003 1.47521 D18 -0.66667 0.00000 0.00000 0.00004 0.00004 -0.66663 D19 -2.71109 0.00000 0.00000 0.00005 0.00005 -2.71104 D20 -0.00269 0.00000 0.00000 0.00003 0.00003 -0.00266 D21 3.13201 0.00000 0.00000 0.00002 0.00002 3.13204 D22 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00120 D23 -3.13579 0.00000 0.00000 0.00002 0.00002 -3.13577 D24 0.00477 0.00000 0.00000 -0.00005 -0.00005 0.00472 D25 3.13972 0.00000 0.00000 0.00006 0.00005 3.13977 D26 -0.00819 0.00000 0.00000 0.00005 0.00005 -0.00814 D27 -3.13623 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D28 0.01491 0.00000 0.00000 -0.00003 -0.00003 0.01488 D29 -3.13695 0.00000 0.00000 -0.00001 -0.00001 -3.13696 D30 0.94368 0.00000 0.00000 -0.00014 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-3.13924 0.00000 0.00000 0.00002 0.00002 -3.13922 D50 2.04196 0.00000 0.00000 -0.00004 -0.00003 2.04192 D51 -1.06656 0.00000 0.00000 0.00002 0.00002 -1.06654 D52 -2.13224 0.00000 0.00000 -0.00003 -0.00003 -2.13227 D53 1.04243 0.00000 0.00000 0.00002 0.00002 1.04245 D54 1.00525 0.00000 0.00000 0.00003 0.00004 1.00529 D55 3.10225 0.00000 0.00000 0.00003 0.00003 3.10229 D56 -1.08952 0.00000 0.00000 0.00004 0.00004 -1.08949 D57 -1.13326 0.00000 0.00000 0.00004 0.00004 -1.13321 D58 0.96374 0.00000 0.00000 0.00004 0.00004 0.96378 D59 3.05515 0.00000 0.00000 0.00004 0.00004 3.05520 D60 3.08315 0.00000 0.00000 0.00004 0.00004 3.08320 D61 -1.10304 0.00000 0.00000 0.00004 0.00004 -1.10299 D62 0.98837 0.00000 0.00000 0.00005 0.00005 0.98842 D63 2.36831 0.00000 0.00000 -0.00002 -0.00002 2.36829 D64 -0.78806 0.00000 0.00000 0.00004 0.00004 -0.78802 D65 -1.76648 0.00000 0.00000 -0.00005 -0.00005 -1.76653 D66 1.36033 0.00000 0.00000 0.00001 0.00001 1.36034 D67 0.30832 0.00000 0.00000 -0.00004 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3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00001 0.00002 -3.13563 D99 3.13872 0.00000 0.00000 0.00000 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00001 0.00001 0.00314 D101 -3.10887 0.00000 0.00000 0.00007 0.00007 -3.10880 D102 0.02626 0.00000 0.00000 0.00004 0.00004 0.02631 D103 0.00142 0.00000 0.00000 0.00002 0.00002 0.00144 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13655 D105 -0.02329 0.00000 0.00000 -0.00006 -0.00006 -0.02336 D106 3.10759 0.00000 0.00000 -0.00006 -0.00006 3.10753 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13969 0.00000 0.00000 -0.00002 -0.00002 3.13966 D110 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14068 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00000 0.00002 0.00002 -0.00099 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00055 D118 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D121 3.13198 0.00000 0.00000 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000810 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-4.066287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992115 7.926135 6.673601 2 9 0 -2.014929 10.809303 2.836425 3 9 0 2.403481 9.481541 -0.007386 4 8 0 1.073305 8.394666 4.461895 5 7 0 1.118798 11.163638 5.087832 6 7 0 2.143185 10.900430 5.930293 7 7 0 2.714114 12.532919 4.472828 8 7 0 -0.509848 7.358263 6.485043 9 7 0 3.787441 4.284928 11.983492 10 6 0 3.070981 11.746036 5.522391 11 6 0 1.479837 12.132104 4.227489 12 6 0 -0.105612 10.394771 5.142157 13 6 0 -0.065331 9.168571 4.189001 14 6 0 -1.364303 8.316281 4.368986 15 6 0 -1.369563 7.100356 3.431314 16 6 0 -1.497302 7.857248 5.797550 17 6 0 -2.208371 7.236578 8.038564 18 6 0 -0.889753 7.008692 7.764382 19 6 0 2.997225 4.747846 11.272074 20 6 0 0.110866 6.432184 8.681619 21 6 0 -0.107425 6.403100 10.064246 22 6 0 0.833289 5.848733 10.917240 23 6 0 2.017900 5.320155 10.391950 24 6 0 2.251832 5.352230 9.013085 25 6 0 1.301832 5.905412 8.168724 26 6 0 0.057750 9.654017 2.747286 27 6 0 1.183182 9.331091 1.991369 28 6 0 1.306050 9.807732 0.696348 29 6 0 0.342922 10.607394 0.103622 30 6 0 -0.785500 10.935984 0.846516 31 6 0 -0.906548 10.458323 2.140062 32 1 0 4.037466 11.801593 6.002781 33 1 0 0.820743 12.508804 3.458594 34 1 0 0.916322 7.957354 5.317481 35 1 0 -2.220491 8.951902 4.132391 36 1 0 -2.756606 7.023002 8.943911 37 1 0 -1.010435 6.831685 10.484950 38 1 0 0.659051 5.831578 11.986905 39 1 0 3.171009 4.943514 8.609238 40 1 0 1.477089 5.927000 7.099641 41 1 0 1.958964 8.713546 2.423489 42 1 0 0.474195 10.963036 -0.911035 43 1 0 -1.570908 11.558296 0.434608 44 1 0 -0.944853 11.045746 4.894900 45 1 0 -0.214984 10.059166 6.173838 46 1 0 -0.487646 6.482481 3.612447 47 1 0 -2.263768 6.495422 3.598266 48 1 0 -1.361900 7.422220 2.387554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898109 0.000000 3 F 8.727390 5.419645 0.000000 4 O 4.651753 4.243797 4.788020 0.000000 5 N 5.467696 3.874872 5.517346 2.839203 0.000000 6 N 5.980823 5.183651 6.110404 3.095107 1.352179 7 N 7.656821 5.292685 5.429523 4.451686 2.190478 8 N 2.553367 5.242839 7.426131 2.770132 4.368703 9 N 9.349637 12.645308 13.141587 8.990601 10.098933 10 C 7.257966 5.827381 6.012648 4.043148 2.083038 11 C 6.608479 3.987261 5.080627 3.766783 1.344791 12 C 4.095288 3.022206 5.800632 2.419301 1.446820 13 C 4.035214 2.884856 4.878796 1.403529 2.488041 14 C 2.848375 2.997868 5.891235 2.440637 3.845774 15 C 3.718469 3.811388 5.632988 2.950414 5.044428 16 C 1.733977 4.213173 7.179953 2.946322 4.275499 17 C 1.718390 6.313797 9.541821 4.990303 5.932847 18 C 2.539966 6.324193 8.795496 4.084231 5.334958 19 C 8.192659 11.533565 12.246902 7.961111 9.106905 20 C 3.986541 7.605555 9.489650 4.752230 6.026433 21 C 4.705054 8.677245 10.826782 6.061913 6.995073 22 C 6.079291 9.900463 11.619391 6.943404 7.893778 23 C 6.761471 10.172532 11.207676 6.746142 7.942817 24 C 6.292626 9.280950 9.921850 5.599881 7.103791 25 C 4.975609 7.967588 8.991724 4.470927 6.097076 26 C 5.263384 2.374580 3.622212 2.357372 2.980425 27 C 6.428865 3.623140 2.346654 2.644327 3.598674 28 C 7.598828 4.075779 1.343874 4.028681 4.599856 29 C 7.840679 3.615030 2.350695 4.942082 5.074814 30 C 6.919774 2.342495 3.607513 4.794208 4.654776 31 C 5.595940 1.355218 4.064717 3.683668 3.645386 32 H 8.055071 6.902314 6.646402 4.771554 3.124538 33 H 6.773109 3.363990 4.866457 4.242232 2.133711 34 H 4.137138 4.783459 5.734893 0.973608 3.220868 35 H 2.846990 2.274142 6.228915 3.356811 4.117705 36 H 2.454673 7.224094 10.620575 6.052945 6.858058 37 H 4.432974 8.679308 11.347497 6.562170 7.240741 38 H 6.778597 10.754497 12.658131 7.960326 8.731520 39 H 7.115252 9.727631 9.768777 5.788892 7.436519 40 H 4.914451 7.362477 8.000174 3.634572 5.621221 41 H 6.572416 4.511601 2.587773 2.245256 3.715852 42 H 8.874953 4.501425 2.594909 5.985302 6.036734 43 H 7.357816 2.554773 4.506000 5.763632 5.389134 44 H 4.133646 2.332014 6.139258 3.359863 2.076000 45 H 3.537236 3.865338 6.737770 2.713116 2.044075 46 H 4.210364 4.653621 5.518710 2.610475 5.164363 47 H 3.469166 4.387697 6.610661 3.935612 5.954225 48 H 4.613213 3.478543 4.914736 3.343466 5.238661 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460188 6.420281 0.000000 9 N 9.116451 11.206760 7.625288 0.000000 10 C 1.319939 1.359456 5.744701 9.895821 0.000000 11 C 2.203767 1.320713 5.643133 11.272036 2.087477 12 C 2.435967 3.601463 3.344716 9.964432 3.472929 13 C 3.302873 4.373180 2.957469 9.972358 4.272904 14 C 4.627956 5.867223 2.474993 10.038575 5.724099 15 C 5.746726 6.875602 3.182906 10.375986 6.758209 16 C 4.746759 6.430615 1.302574 8.885711 6.005631 17 C 6.066684 8.062045 2.305041 7.760442 7.384978 18 C 5.263860 7.371518 1.379578 6.862648 6.569351 19 C 8.192576 10.340080 6.483016 1.159677 9.057536 20 C 5.627197 7.855558 2.463301 5.387976 6.854198 21 C 6.510053 8.763545 3.726254 4.831164 7.699200 22 C 7.218387 9.473452 4.871044 3.508474 8.299991 23 C 7.145737 9.356532 5.080090 2.595376 8.131023 24 C 6.348066 8.508227 4.247592 3.510064 7.330533 25 C 5.537929 7.718681 2.868404 4.832875 6.651756 26 C 4.004262 4.280402 4.423063 11.315707 4.599708 27 C 4.347362 4.330484 5.191484 11.492974 4.675881 28 C 5.411928 4.865294 6.542658 12.808524 5.492058 29 C 6.105482 5.331055 7.211560 13.891350 6.172671 30 C 5.867133 5.286552 6.683492 13.754294 6.114936 31 C 4.884893 4.780683 5.352253 12.531459 5.377648 32 H 2.098964 2.151013 6.376034 9.608937 1.080719 33 H 3.231874 2.148047 6.120289 12.210951 3.147165 34 H 3.246911 4.988115 1.938059 8.134233 4.363331 35 H 5.105965 6.106546 3.316770 10.932323 6.143205 36 H 6.937167 8.959829 3.347589 7.717555 8.244672 37 H 6.873493 9.084159 4.065357 5.634822 8.089239 38 H 8.036073 10.275827 5.828171 3.489837 9.087803 39 H 6.611961 8.655502 4.887937 3.492752 7.470806 40 H 5.152287 7.215853 2.524710 5.646781 6.236136 41 H 4.136916 4.399733 4.942473 10.693439 4.476134 42 H 7.042245 6.038853 8.286417 14.894414 6.981788 43 H 6.665570 5.968126 7.441363 14.662555 6.889697 44 H 3.260235 3.972137 4.039222 10.878943 4.124449 45 H 2.515552 4.194342 2.734716 9.116650 3.750664 46 H 5.640208 6.899226 3.003214 9.652979 6.634510 47 H 6.653095 7.873724 3.486289 10.574282 7.728568 48 H 6.077381 6.861596 4.185630 11.333152 6.940679 11 12 13 14 15 11 C 0.000000 12 C 2.523607 0.000000 13 C 3.342387 1.553607 0.000000 14 C 4.761266 2.549945 1.564008 0.000000 15 C 5.837076 3.921444 2.559810 1.535490 0.000000 16 C 5.440849 2.967383 2.521417 1.506386 2.487625 17 C 7.217572 4.773358 4.810858 3.917144 4.684966 18 C 6.661375 4.353903 4.257710 3.669292 4.360516 19 C 10.317747 8.893325 8.893367 8.911189 9.277966 20 C 7.362231 5.317588 5.263314 4.932013 5.495801 21 C 8.331183 6.337223 6.493697 6.138077 6.787853 22 C 9.200627 7.409425 7.556325 7.334701 7.903051 23 C 9.202865 7.604035 7.591228 7.529420 7.943204 24 C 8.334542 6.780032 6.573088 6.590121 6.879434 25 C 7.371343 5.594224 5.324991 5.230542 5.568420 26 C 3.217801 2.512133 1.526221 2.538047 3.004380 27 C 3.596375 3.566493 2.532742 3.629405 3.683222 28 C 4.231059 4.701342 3.806289 4.779485 4.687091 29 C 4.541321 5.062927 4.350541 5.133921 5.128884 30 C 4.241867 4.382659 3.848974 4.427827 4.662012 31 C 3.585209 3.107751 2.563057 3.125058 3.627349 32 H 3.130873 4.459250 5.201494 6.632932 7.612492 33 H 1.080513 2.856861 3.532106 4.814612 5.835194 34 H 4.351341 2.648789 1.924618 2.495941 3.085019 35 H 4.880077 2.752129 2.166764 1.092269 2.154951 36 H 8.142174 5.731485 5.869889 4.953889 5.684945 37 H 8.570397 6.485346 6.781831 6.303513 7.067881 38 H 10.028901 8.261840 8.512788 8.264406 8.883874 39 H 8.586944 7.243832 6.918345 7.065717 7.216624 40 H 6.837585 5.128124 4.621543 4.608540 4.789239 41 H 3.894935 3.805279 2.724308 3.871289 3.833691 42 H 5.364930 6.107392 5.433375 6.185791 6.097191 43 H 4.901250 5.065758 4.698192 5.102222 5.375314 44 H 2.739477 1.090519 2.189894 2.811139 4.229487 45 H 3.310251 1.090394 2.180627 2.759724 4.196314 46 H 6.013942 4.218053 2.779540 2.168801 1.091951 47 H 6.795784 4.716583 3.511100 2.172227 1.092438 48 H 5.800330 4.242895 2.824189 2.173803 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431665 0.000000 18 C 2.226564 1.365965 0.000000 19 C 7.735603 6.614197 5.702976 0.000000 20 C 3.596507 2.537603 1.474762 4.228300 0.000000 21 C 4.717096 3.035135 2.503628 3.719888 1.400055 22 C 5.973023 4.411869 3.775566 2.453666 2.420808 23 C 6.316803 5.203121 4.267285 1.435700 2.792601 24 C 5.538121 4.939015 3.764663 2.454368 2.420724 25 C 4.155391 3.756390 2.486718 3.720900 1.399625 26 C 3.866611 6.243152 5.750370 10.265624 6.752728 27 C 4.883055 7.242802 6.558832 10.508490 7.369733 28 C 6.138846 8.536400 7.912855 11.845188 8.751419 29 C 6.585632 8.990818 8.553209 12.888520 9.542969 30 C 5.873502 8.211926 7.955587 12.700170 9.081659 31 C 4.526788 6.845927 6.597970 11.456118 7.748348 32 H 6.799531 7.999640 7.095958 8.865827 7.171116 33 H 5.699212 7.612360 7.191442 11.225863 8.044204 34 H 2.462939 4.205653 3.185779 7.077307 3.780519 35 H 2.119912 4.266225 4.328774 9.791513 5.699095 36 H 3.490186 1.079736 2.208310 6.610844 2.939432 37 H 4.822918 2.753869 2.728991 4.585116 2.160769 38 H 6.860124 5.077945 4.649096 2.674419 3.403844 39 H 6.179690 5.875504 4.633415 2.675664 3.403800 40 H 3.777340 4.022336 2.685866 4.594608 2.150449 41 H 4.905437 7.146830 6.288629 9.752036 6.912616 42 H 7.651003 10.058726 9.631202 13.907639 10.615067 43 H 6.516465 8.769478 8.653811 13.590464 9.854875 44 H 3.359538 5.097927 4.953258 9.791418 6.061249 45 H 2.575728 3.926550 3.505786 8.032460 4.421554 46 H 2.772015 4.808333 4.204420 8.592041 5.104630 47 H 2.697942 4.502069 4.416773 9.466752 5.611003 48 H 3.440299 5.717070 5.413336 10.251289 6.539454 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407730 1.399509 0.000000 24 C 2.788434 2.425817 1.398936 0.000000 25 C 2.413857 2.788743 2.407907 1.386166 0.000000 26 C 8.008349 9.045983 9.003635 7.910728 6.707590 27 C 8.683901 9.587514 9.346343 8.141121 7.064635 28 C 10.067122 10.971044 10.707464 9.482305 8.429977 29 C 10.820948 11.824536 11.688034 10.518518 9.384775 30 C 10.294337 11.398250 11.424181 10.348747 9.125697 31 C 8.937344 10.065496 10.151199 9.126117 7.870877 32 H 7.925865 8.357942 8.084088 7.337894 6.851273 33 H 9.042994 9.999405 10.058891 9.171528 8.125364 34 H 5.098582 5.984186 5.823962 4.714632 3.533931 35 H 6.793257 8.061601 8.386634 7.535283 6.162779 36 H 2.942378 4.261488 5.271851 5.280219 4.280285 37 H 1.084483 2.133633 3.385880 3.872669 3.401392 38 H 2.147264 1.083899 2.156827 3.407394 3.872613 39 H 3.872411 3.407525 2.156289 1.083987 2.147819 40 H 3.395032 3.872295 3.391171 2.142862 1.083568 41 H 8.245561 9.034273 8.661117 7.403174 6.428464 42 H 11.899080 12.891592 12.727239 11.538167 10.426244 43 H 11.020333 12.176405 12.285870 11.256947 10.001213 44 H 6.998398 8.151031 8.472181 7.719739 6.495271 45 H 5.339818 6.428568 6.725806 6.025093 4.851182 46 H 6.463480 7.450269 7.320548 6.160284 4.928985 47 H 6.816688 7.973541 8.115915 7.142675 5.826723 48 H 7.844993 8.947081 8.939356 7.825700 6.543554 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824749 2.428698 1.385063 0.000000 30 C 2.442834 2.786051 2.381194 1.390396 0.000000 31 C 1.394812 2.379019 2.720876 2.393843 1.384223 32 H 5.572115 5.508334 6.292404 7.062283 7.113182 33 H 3.039395 3.518802 3.893753 3.885808 3.446263 34 H 3.197141 3.608516 4.993060 5.876718 5.635420 35 H 2.757148 4.038905 4.997532 5.053981 4.097897 36 H 7.296643 8.317875 9.606362 10.030236 9.206763 37 H 8.305301 9.121398 10.489980 11.129219 10.478325 38 H 10.017144 10.603398 11.987705 12.810963 12.338961 39 H 8.139024 8.185260 9.473781 10.602977 10.574665 40 H 5.903234 6.145621 7.489425 8.493332 8.325311 41 H 2.145681 1.081633 2.146289 3.402945 3.867579 42 H 3.907719 3.404388 2.147182 1.083164 2.162533 43 H 3.409880 3.868973 3.377850 2.162525 1.083423 44 H 2.748521 3.987364 4.922102 4.980649 4.053006 45 H 3.461184 4.469677 5.690313 6.120404 5.429058 46 H 3.332357 3.678877 4.772659 5.478741 5.250979 47 H 4.011276 4.743901 5.668873 5.992969 5.429180 48 H 2.669407 3.205962 3.958384 4.274120 3.879894 31 32 33 34 35 31 C 0.000000 32 H 6.416248 0.000000 33 H 2.987730 4.161772 0.000000 34 H 4.435504 4.998935 4.917346 0.000000 35 H 2.822256 7.126087 4.728071 3.497593 0.000000 36 H 7.843246 8.811616 8.542841 5.245417 5.211410 37 H 9.099476 8.382787 9.216971 5.628700 6.805481 38 H 10.991733 9.102994 10.832524 7.004736 8.928694 39 H 9.428141 7.387666 9.449153 5.000252 8.073266 40 H 7.128256 6.501497 7.550374 2.759147 5.623762 41 H 3.366859 5.164062 4.095238 3.167667 4.521616 42 H 3.386795 7.823103 4.647920 6.929936 6.061529 43 H 2.135389 7.906807 3.970888 6.557098 4.570431 44 H 2.817032 5.159671 2.705706 3.630525 2.567655 45 H 4.112048 4.598765 3.800790 2.535905 3.068485 46 H 4.260366 7.381279 6.168640 2.655845 3.061231 47 H 4.435425 8.581532 6.759769 3.899476 2.514251 48 H 3.080020 7.835938 5.637765 3.749817 2.474180 36 37 38 39 40 36 H 0.000000 37 H 2.336775 0.000000 38 H 4.727157 2.458305 0.000000 39 H 6.290699 4.956608 4.302002 0.000000 40 H 4.746233 4.297272 4.956172 2.472953 0.000000 41 H 8.222557 8.794651 10.072459 7.344772 5.464744 42 H 11.094228 12.212316 13.882467 11.582015 9.515166 43 H 9.715091 11.120447 13.085242 11.535410 9.242533 44 H 5.988272 7.000805 8.947434 8.244626 6.076861 45 H 4.832332 5.443809 7.240731 6.600456 4.560155 46 H 5.819351 6.901199 8.477625 6.381387 4.040948 47 H 5.394177 7.007877 8.908020 7.553481 5.155263 48 H 6.714938 8.126505 9.937903 8.087064 5.700815 41 42 43 44 45 41 H 0.000000 42 H 4.287634 0.000000 43 H 4.950581 2.519432 0.000000 44 H 4.469808 5.977410 4.533085 0.000000 45 H 4.538928 7.175471 6.084791 1.772493 0.000000 46 H 3.518120 6.439131 6.085722 4.762049 4.407691 47 H 4.912397 6.913017 6.010114 4.911847 4.850913 48 H 3.563278 5.175839 4.578734 4.426133 4.754456 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.774202 1.771481 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321950 0.0729812 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5434040925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5009506419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000145 0.000013 -0.000016 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000003589 -0.000002551 0.000006204 2 9 -0.000004547 0.000004363 0.000002897 3 9 -0.000003037 0.000000115 0.000000108 4 8 -0.000004993 0.000000596 0.000001957 5 7 -0.000016479 0.000000761 0.000006854 6 7 0.000008284 -0.000004928 -0.000000749 7 7 -0.000000383 0.000001298 0.000002537 8 7 0.000000364 -0.000002301 -0.000012624 9 7 -0.000005279 -0.000001411 -0.000004859 10 6 0.000000218 0.000000322 -0.000000081 11 6 0.000007501 -0.000005822 -0.000007426 12 6 0.000010985 -0.000001398 -0.000002032 13 6 -0.000005364 0.000004073 -0.000000567 14 6 0.000004770 0.000001625 -0.000000925 15 6 0.000000540 -0.000002455 0.000002245 16 6 0.000012044 -0.000001179 0.000004489 17 6 0.000001261 0.000000859 0.000001301 18 6 -0.000001203 0.000003829 0.000002261 19 6 0.000007136 -0.000003484 0.000001128 20 6 -0.000002203 -0.000001456 -0.000001775 21 6 0.000002176 0.000000117 -0.000007298 22 6 0.000005178 -0.000004313 -0.000003160 23 6 -0.000001891 -0.000002524 0.000005012 24 6 -0.000002625 -0.000000826 0.000000757 25 6 -0.000006353 0.000001311 0.000001275 26 6 0.000002604 0.000000501 0.000000191 27 6 0.000000002 0.000001616 -0.000000465 28 6 -0.000004361 0.000002323 -0.000002715 29 6 0.000002223 -0.000000324 0.000004520 30 6 0.000001613 0.000000661 -0.000003824 31 6 0.000003181 -0.000000716 -0.000000361 32 1 0.000001051 -0.000002476 0.000000048 33 1 0.000000070 0.000001976 0.000000907 34 1 0.000002242 -0.000002225 0.000004612 35 1 0.000001612 0.000003289 -0.000000394 36 1 -0.000001878 0.000001036 0.000001044 37 1 -0.000001565 0.000000853 -0.000000743 38 1 0.000001234 -0.000001668 -0.000002145 39 1 -0.000001849 -0.000001496 -0.000000332 40 1 -0.000001288 0.000000769 -0.000003267 41 1 -0.000001399 0.000000560 -0.000000809 42 1 0.000000324 0.000000534 0.000000684 43 1 -0.000000336 0.000001726 0.000001497 44 1 -0.000000418 0.000003423 -0.000000440 45 1 0.000002692 -0.000001782 0.000001600 46 1 -0.000003820 0.000002415 -0.000000487 47 1 -0.000003279 0.000000833 0.000001743 48 1 -0.000001165 0.000003551 0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016479 RMS 0.000003614 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 0.000009998 RMS 0.000002272 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 3.76D-09 DEPred=-4.07D-11 R=-9.25D+01 Trust test=-9.25D+01 RLast= 6.22D-04 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 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00023 0.00203 0.00329 0.00392 Eigenvalues --- 0.00537 0.00563 0.00696 0.00862 0.01249 Eigenvalues --- 0.01475 0.01575 0.01805 0.01852 0.01896 Eigenvalues --- 0.01994 0.02050 0.02108 0.02140 0.02157 Eigenvalues --- 0.02168 0.02189 0.02209 0.02224 0.02234 Eigenvalues --- 0.02243 0.02250 0.02299 0.02351 0.02439 Eigenvalues --- 0.02583 0.02760 0.03143 0.03815 0.04196 Eigenvalues --- 0.04350 0.04649 0.04984 0.05040 0.05384 Eigenvalues --- 0.05484 0.05570 0.06059 0.06572 0.06852 Eigenvalues --- 0.07409 0.07773 0.08133 0.08807 0.10025 Eigenvalues --- 0.11761 0.13124 0.14074 0.14451 0.15193 Eigenvalues --- 0.15214 0.15333 0.15457 0.15806 0.15812 Eigenvalues --- 0.15956 0.15990 0.16016 0.16154 0.16909 Eigenvalues --- 0.17092 0.18496 0.19178 0.20093 0.20816 Eigenvalues --- 0.21131 0.21582 0.21716 0.22178 0.22529 Eigenvalues --- 0.23024 0.23157 0.23649 0.23767 0.24148 Eigenvalues --- 0.24588 0.24970 0.25424 0.25725 0.27374 Eigenvalues --- 0.27847 0.28627 0.29060 0.29467 0.31515 Eigenvalues --- 0.32119 0.33019 0.33279 0.33582 0.34230 Eigenvalues --- 0.34371 0.34585 0.34704 0.35137 0.35271 Eigenvalues --- 0.35441 0.35483 0.35523 0.35549 0.35603 Eigenvalues --- 0.35666 0.35928 0.36211 0.36315 0.36456 Eigenvalues --- 0.36960 0.37892 0.39309 0.39815 0.41075 Eigenvalues --- 0.41944 0.42539 0.42676 0.44099 0.45119 Eigenvalues --- 0.45289 0.46024 0.46543 0.47194 0.47479 Eigenvalues --- 0.47940 0.48282 0.49039 0.49400 0.49542 Eigenvalues --- 0.51808 0.52328 0.53270 0.55263 0.58854 Eigenvalues --- 0.59468 0.66677 1.25232 Eigenvalue 1 is 3.07D-09 Eigenvector: D65 D67 D63 D13 D76 1 -0.30191 -0.28889 -0.28821 0.26216 0.24199 D66 D75 D68 D64 D18 1 -0.23646 0.22828 -0.22344 -0.22275 -0.20904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-2.42689190D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00536 0.50396 0.02423 0.37176 0.09470 Iteration 1 RMS(Cart)= 0.00019136 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 3.27674 0.00001 0.00003 0.00001 0.00003 3.27677 R2 3.24729 0.00000 -0.00001 0.00000 -0.00001 3.24727 R3 2.56099 0.00001 0.00001 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55525 0.00000 0.00002 0.00000 0.00002 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54129 R9 2.73409 -0.00001 -0.00003 0.00000 -0.00003 2.73407 R10 2.49432 0.00000 0.00000 0.00000 -0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 0.00000 2.49578 R13 2.46151 -0.00001 -0.00002 -0.00001 -0.00002 2.46148 R14 2.60702 0.00000 0.00001 0.00000 0.00001 2.60704 R15 2.19147 -0.00001 0.00000 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93589 0.00000 -0.00002 0.00000 -0.00002 2.93587 R19 2.06078 0.00000 0.00001 0.00000 0.00001 2.06080 R20 2.06055 0.00000 0.00001 0.00000 0.00001 2.06055 R21 2.95555 -0.00001 -0.00002 0.00000 -0.00002 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90166 0.00000 0.00000 0.00000 -0.00001 2.90165 R24 2.84666 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 R27 2.06441 0.00000 0.00001 0.00000 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04040 0.00000 0.00000 0.00000 0.00001 2.04041 R31 2.78690 -0.00001 -0.00002 0.00000 -0.00002 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64572 -0.00001 -0.00001 0.00000 -0.00001 2.64571 R34 2.64491 -0.00001 -0.00001 0.00000 -0.00001 2.64489 R35 2.61839 0.00000 0.00001 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00001 0.00000 0.00001 2.04938 R37 2.64469 -0.00001 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61739 -0.00001 -0.00001 0.00000 -0.00002 2.61737 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 2.61580 0.00000 0.00001 0.00000 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86265 0.00001 0.00003 0.00000 0.00003 1.86268 A3 1.91281 0.00000 -0.00001 0.00000 0.00000 1.91281 A4 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A5 2.25742 0.00000 -0.00001 0.00000 -0.00001 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95817 -0.00001 -0.00001 0.00000 -0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 -0.00001 0.00000 -0.00001 2.12254 A11 2.15099 0.00000 0.00000 0.00000 0.00001 2.15100 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95460 0.00000 0.00003 0.00000 0.00003 1.95463 A16 1.90238 0.00000 -0.00002 0.00000 -0.00002 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00001 1.93050 A19 1.91788 0.00000 -0.00003 0.00000 -0.00003 1.91786 A20 1.89764 0.00000 0.00001 0.00000 0.00002 1.89766 A21 1.91447 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0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00002 -0.00869 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000966 0.000006 NO RMS Displacement 0.000191 0.000004 NO Predicted change in Energy=-3.793743D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992084 7.926253 6.673688 2 9 0 -2.014837 10.809339 2.836385 3 9 0 2.403551 9.481306 -0.007329 4 8 0 1.073335 8.394707 4.462013 5 7 0 1.118750 11.163798 5.087778 6 7 0 2.143263 10.900639 5.930113 7 7 0 2.713911 12.533183 4.472599 8 7 0 -0.509839 7.358268 6.485086 9 7 0 3.787399 4.284635 11.983383 10 6 0 3.070948 11.746320 5.522122 11 6 0 1.479644 12.132272 4.227378 12 6 0 -0.105574 10.394827 5.142194 13 6 0 -0.065283 9.168621 4.189065 14 6 0 -1.364265 8.316363 4.369063 15 6 0 -1.369622 7.100426 3.431414 16 6 0 -1.497262 7.857324 5.797624 17 6 0 -2.208362 7.236661 8.038637 18 6 0 -0.889756 7.008735 7.764439 19 6 0 2.997196 4.747612 11.271994 20 6 0 0.110840 6.432157 8.681641 21 6 0 -0.107519 6.402836 10.064246 22 6 0 0.833187 5.848401 10.917208 23 6 0 2.017864 5.319991 10.391914 24 6 0 2.251859 5.352309 9.013065 25 6 0 1.301870 5.905561 8.168736 26 6 0 0.057832 9.654009 2.747334 27 6 0 1.183265 9.331031 1.991442 28 6 0 1.306130 9.807566 0.696384 29 6 0 0.343020 10.607193 0.103601 30 6 0 -0.785406 10.935836 0.846459 31 6 0 -0.906458 10.458276 2.140046 32 1 0 4.037482 11.801932 6.002405 33 1 0 0.820433 12.508952 3.458573 34 1 0 0.916356 7.957417 5.317614 35 1 0 -2.220423 8.952026 4.132473 36 1 0 -2.756620 7.023110 8.943980 37 1 0 -1.010587 6.831291 10.484968 38 1 0 0.658885 5.831067 11.986858 39 1 0 3.171088 4.943728 8.609206 40 1 0 1.477191 5.927347 7.099664 41 1 0 1.959042 8.713509 2.423600 42 1 0 0.474306 10.962749 -0.911085 43 1 0 -1.570813 11.558119 0.434505 44 1 0 -0.944885 11.045746 4.894995 45 1 0 -0.214833 10.059208 6.173885 46 1 0 -0.487730 6.482517 3.612512 47 1 0 -2.263852 6.495541 3.598430 48 1 0 -1.362001 7.422291 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898172 0.000000 3 F 8.727375 5.419643 0.000000 4 O 4.651730 4.243809 4.788026 0.000000 5 N 5.467702 3.874762 5.517392 2.839279 0.000000 6 N 5.980942 5.183559 6.110277 3.095118 1.352187 7 N 7.656826 5.292438 5.429552 4.451807 2.190479 8 N 2.553374 5.242893 7.426075 2.770103 4.368848 9 N 9.349633 12.645366 13.141446 8.990542 10.099205 10 C 7.258056 5.827206 6.012531 4.043215 2.083042 11 C 6.608433 3.987030 5.080745 3.766899 1.344795 12 C 4.095275 3.022228 5.800674 2.419287 1.446805 13 C 4.035219 2.884867 4.878795 1.403529 2.488042 14 C 2.848382 2.997878 5.891208 2.440629 3.845751 15 C 3.718429 3.811350 5.632973 2.950481 5.044455 16 C 1.733994 4.213218 7.179912 2.946287 4.275531 17 C 1.718384 6.313866 9.541790 4.990275 5.932930 18 C 2.539953 6.324248 8.795445 4.084196 5.335087 19 C 8.192658 11.533625 12.246772 7.961054 9.107170 20 C 3.986519 7.605606 9.489576 4.752185 6.026621 21 C 4.705040 8.677391 10.826776 6.061929 6.995408 22 C 6.079279 9.900599 11.619362 6.943406 7.894128 23 C 6.761464 10.172593 11.207567 6.746091 7.943070 24 C 6.292599 9.280907 9.921650 5.599748 7.103888 25 C 4.975582 7.967531 8.991535 4.470780 6.097122 26 C 5.263401 2.374589 3.622209 2.357374 2.980383 27 C 6.428870 3.623144 2.346651 2.644335 3.598679 28 C 7.598826 4.075779 1.343872 4.028688 4.599871 29 C 7.840690 3.615033 2.350684 4.942086 5.074799 30 C 6.919799 2.342500 3.607501 4.794214 4.654736 31 C 5.595971 1.355226 4.064708 3.683670 3.645319 32 H 8.055204 6.902137 6.646198 4.771599 3.124541 33 H 6.772990 3.363712 4.866763 4.242389 2.133716 34 H 4.137126 4.783497 5.734894 0.973611 3.220974 35 H 2.847006 2.274142 6.228904 3.356791 4.117599 36 H 2.454655 7.224160 10.620547 6.052921 6.858140 37 H 4.432960 8.679528 11.347565 6.562240 7.241158 38 H 6.778581 10.754680 12.658145 7.960359 8.731942 39 H 7.115222 9.727522 9.768491 5.788699 7.436520 40 H 4.914418 7.362313 7.999883 3.634305 5.621084 41 H 6.572418 4.511608 2.587763 2.245270 3.715892 42 H 8.874962 4.501433 2.594887 5.985304 6.036728 43 H 7.357844 2.554771 4.505990 5.763637 5.389080 44 H 4.133523 2.332072 6.139404 3.359865 2.075979 45 H 3.537290 3.865439 6.737753 2.713013 2.044063 46 H 4.210340 4.653581 5.518649 2.610564 5.164453 47 H 3.469073 4.387661 6.610670 3.935661 5.954224 48 H 4.613158 3.478454 4.914761 3.343563 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460419 6.420468 0.000000 9 N 9.116840 11.207265 7.625270 0.000000 10 C 1.319936 1.359458 5.744940 9.896360 0.000000 11 C 2.203773 1.320711 5.643261 11.272389 2.087479 12 C 2.435966 3.601447 3.344769 9.964515 3.472919 13 C 3.302849 4.373167 2.957485 9.972355 4.272882 14 C 4.627971 5.867181 2.474984 10.038543 5.724095 15 C 5.746780 6.875620 3.182864 10.375920 6.758258 16 C 4.746866 6.430655 1.302561 8.885684 6.005725 17 C 6.066898 8.062168 2.305057 7.760453 7.385187 18 C 5.264111 7.371713 1.379584 6.862652 6.569617 19 C 8.192962 10.340558 6.483002 1.159674 9.058056 20 C 5.627520 7.855860 2.463286 5.387990 6.854570 21 C 6.510554 8.764026 3.726272 4.831175 7.699764 22 C 7.218901 9.473987 4.871050 3.508484 8.300601 23 C 7.146120 9.356972 5.080075 2.595378 8.131517 24 C 6.348256 8.508483 4.247532 3.510072 7.330823 25 C 5.538067 7.718852 2.868332 4.832886 6.651967 26 C 4.004146 4.280296 4.423061 11.315673 4.599573 27 C 4.347229 4.330450 5.191457 11.492889 4.675753 28 C 5.411794 4.865248 6.542620 12.808427 5.491911 29 C 6.105345 5.330920 7.211535 13.891282 6.172485 30 C 5.867017 5.286363 6.683491 13.754276 6.114750 31 C 4.884782 4.780493 5.352264 12.531457 5.377476 32 H 2.098957 2.151018 6.376304 9.609598 1.080719 33 H 3.231883 2.148045 6.120372 12.211252 3.147167 34 H 3.247001 4.988276 1.938041 8.134168 4.363471 35 H 5.105914 6.106392 3.316768 10.932303 6.143111 36 H 6.937397 8.959959 3.347613 7.717604 8.244899 37 H 6.874087 9.084715 4.065404 5.634836 8.089888 38 H 8.036672 10.276458 5.828187 3.489851 9.088514 39 H 6.612016 8.655655 4.887854 3.492752 7.470969 40 H 5.152197 7.215817 2.524585 5.646793 6.236116 41 H 4.136799 4.399788 4.942441 10.693328 4.476060 42 H 7.042107 6.038721 8.286385 14.894331 6.981596 43 H 6.665459 5.967898 7.441367 14.662557 6.889500 44 H 3.260243 3.972113 4.039202 10.878988 4.124440 45 H 2.515561 4.194338 2.734766 9.116678 3.750666 46 H 5.640319 6.899334 3.003183 9.652921 6.634637 47 H 6.653142 7.873717 3.486207 10.574175 7.728607 48 H 6.077400 6.861579 4.185597 11.333102 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342379 1.553596 0.000000 14 C 4.761203 2.549911 1.564000 0.000000 15 C 5.837066 3.921436 2.559836 1.535485 0.000000 16 C 5.440847 2.967373 2.521413 1.506384 2.487596 17 C 7.217624 4.773376 4.810869 3.917146 4.684928 18 C 6.661492 4.353932 4.257717 3.669282 4.360479 19 C 10.318080 8.893406 8.893368 8.911161 9.277906 20 C 7.362431 5.317638 5.263316 4.931988 5.495747 21 C 8.331540 6.337397 6.493774 6.138087 6.787783 22 C 9.201020 7.409592 7.556390 7.334702 7.902977 23 C 9.203171 7.604112 7.591232 7.529395 7.943146 24 C 8.334687 6.779979 6.573002 6.590047 6.879379 25 C 7.371420 5.594137 5.324890 5.230465 5.568374 26 C 3.217742 2.512143 1.526220 2.538043 3.004393 27 C 3.596415 3.566511 2.532744 3.629399 3.683252 28 C 4.231109 4.701383 3.806290 4.779462 4.687072 29 C 4.541290 5.062979 4.350543 5.133896 5.128830 30 C 4.241760 4.382716 3.848980 4.427805 4.661939 31 C 3.585066 3.107786 2.563058 3.125043 3.627300 32 H 3.130876 4.459240 5.201463 6.632938 7.612551 33 H 1.080513 2.856850 3.532128 4.814530 5.835172 34 H 4.351474 2.648789 1.924644 2.495961 3.085106 35 H 4.879905 2.752053 2.166736 1.092268 2.154940 36 H 8.142223 5.731500 5.869900 4.953890 5.684903 37 H 8.570828 6.485606 6.781970 6.303557 7.067812 38 H 10.029375 8.262066 8.512888 8.264421 8.883791 39 H 8.587000 7.243699 6.918199 7.065615 7.216573 40 H 6.837480 5.127886 4.621328 4.608411 4.789208 41 H 3.895045 3.805288 2.724314 3.871294 3.833762 42 H 5.364913 6.107453 5.433377 6.185763 6.097123 43 H 4.901104 5.065817 4.698195 5.102194 5.375218 44 H 2.739451 1.090526 2.189894 2.811053 4.229423 45 H 3.310247 1.090397 2.180601 2.759725 4.196316 46 H 6.014012 4.218073 2.779573 2.168795 1.091945 47 H 6.795740 4.716546 3.511112 2.172217 1.092442 48 H 5.800297 4.242884 2.824220 2.173786 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431672 0.000000 18 C 2.226551 1.365964 0.000000 19 C 7.735580 6.614212 5.702983 0.000000 20 C 3.596478 2.537593 1.474752 4.228318 0.000000 21 C 4.717096 3.035111 2.503622 3.719903 1.400049 22 C 5.973016 4.411854 3.775561 2.453679 2.420809 23 C 6.316778 5.203127 4.267287 1.435705 2.792613 24 C 5.538056 4.939014 3.764645 2.454373 2.420718 25 C 4.155322 3.756393 2.486700 3.720912 1.399618 26 C 3.866609 6.243164 5.750368 10.265594 6.752714 27 C 4.883037 7.242795 6.558808 10.508412 7.369690 28 C 6.138819 8.536386 7.912823 11.845099 8.751368 29 C 6.585614 8.990820 8.553191 12.888458 9.542935 30 C 5.873501 8.211951 7.955593 12.700157 9.081656 31 C 4.526795 6.845958 6.597985 11.456120 7.748355 32 H 6.799651 7.999907 7.096278 8.866464 7.171562 33 H 5.699168 7.612335 7.191496 11.226142 8.044340 34 H 2.462921 4.205629 3.185747 7.077244 3.780470 35 H 2.119920 4.266232 4.328767 9.791497 5.699075 36 H 3.490194 1.079738 2.208327 6.610896 2.939451 37 H 4.822945 2.753820 2.728987 4.585133 2.160763 38 H 6.860125 5.077918 4.649088 2.674435 3.403840 39 H 6.179606 5.875507 4.633394 2.675657 3.403790 40 H 3.777233 4.022347 2.685844 4.594620 2.150442 41 H 4.905418 7.146816 6.288597 9.751932 6.912561 42 H 7.650981 10.058726 9.631179 13.907564 10.615026 43 H 6.516466 8.769509 8.653823 13.590470 9.854882 44 H 3.359448 5.097842 4.953202 9.791456 6.061225 45 H 2.575750 3.926605 3.505818 8.032490 4.421583 46 H 2.771996 4.808315 4.204405 8.591989 5.104595 47 H 2.697882 4.501974 4.416688 9.466650 5.610901 48 H 3.440267 5.717026 5.413303 10.251243 6.539410 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407732 1.399504 0.000000 24 C 2.788414 2.425799 1.398937 0.000000 25 C 2.413840 2.788733 2.407916 1.386166 0.000000 26 C 8.008413 9.046031 9.003613 7.910611 6.707466 27 C 8.683928 9.587521 9.346279 8.140965 7.064480 28 C 10.067146 10.971049 10.707390 9.482135 8.429811 29 C 10.821001 11.824571 11.687986 10.518366 9.384623 30 C 10.294427 11.398326 11.424175 10.348633 9.125576 31 C 8.937441 10.065580 10.151205 9.126021 7.870771 32 H 7.926526 8.358668 8.084689 7.338266 6.851551 33 H 9.043267 9.999718 10.059137 9.171636 8.125405 34 H 5.098584 5.984172 5.823904 4.714500 3.533784 35 H 6.793281 8.061616 8.386618 7.535213 6.162704 36 H 2.942358 4.261489 5.271890 5.280266 4.280335 37 H 1.084487 2.133637 3.385883 3.872653 3.401377 38 H 2.147262 1.083897 2.156819 3.407378 3.872601 39 H 3.872390 3.407505 2.156281 1.083985 2.147816 40 H 3.395017 3.872288 3.391183 2.142867 1.083571 41 H 8.245566 9.034256 8.661031 7.403003 6.428299 42 H 11.899127 12.891621 12.727179 11.538002 10.426081 43 H 11.020439 12.176500 12.285880 11.256846 10.001103 44 H 6.998497 8.151135 8.472206 7.719644 6.495137 45 H 5.339989 6.428713 6.725837 6.024982 4.851041 46 H 6.463419 7.450202 7.320503 6.160250 4.928968 47 H 6.816534 7.973390 8.115814 7.142611 5.826675 48 H 7.844939 8.947025 8.939313 7.825654 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428692 1.385055 0.000000 30 C 2.442838 2.786046 2.381185 1.390392 0.000000 31 C 1.394812 2.379013 2.720869 2.393842 1.384227 32 H 5.571954 5.508152 6.292189 7.062036 7.112957 33 H 3.039427 3.518992 3.893979 3.885930 3.446237 34 H 3.197159 3.608528 4.993070 5.876731 5.635442 35 H 2.757144 4.038905 4.997523 5.053973 4.097886 36 H 7.296656 8.317870 9.606350 10.030240 9.206789 37 H 8.305435 9.121495 10.490080 11.129353 10.478496 38 H 10.017233 10.603446 11.987755 12.811049 12.339090 39 H 8.138836 8.185027 9.473528 10.602742 10.574472 40 H 5.902997 6.145355 7.489149 8.493068 8.325076 41 H 2.145680 1.081631 2.146283 3.402935 3.867572 42 H 3.907721 3.404378 2.147170 1.083163 2.162535 43 H 3.409882 3.868969 3.377843 2.162526 1.083423 44 H 2.748604 3.987467 4.922245 4.980812 4.053167 45 H 3.461182 4.469647 5.690314 6.120445 5.429135 46 H 3.332347 3.678875 4.772597 5.478646 5.250877 47 H 4.011298 4.743947 5.668876 5.992938 5.429123 48 H 2.669431 3.206033 3.958390 4.274062 3.879787 31 32 33 34 35 31 C 0.000000 32 H 6.416057 0.000000 33 H 2.987631 4.161775 0.000000 34 H 4.435526 4.999067 4.917491 0.000000 35 H 2.822244 7.126008 4.727862 3.497598 0.000000 36 H 7.843276 8.811913 8.542802 5.245398 5.211412 37 H 9.099648 8.383534 9.217305 5.628749 6.805543 38 H 10.991864 9.103836 10.832909 7.004746 8.928727 39 H 9.427972 7.387896 9.449192 5.000072 8.073165 40 H 7.128037 6.501524 7.550259 2.758880 5.623634 41 H 3.366854 5.163924 4.095484 3.167678 4.521623 42 H 3.386798 7.822839 4.648059 6.929944 6.061523 43 H 2.135390 7.906575 3.970784 6.557120 4.570414 44 H 2.817152 5.159667 2.705666 3.630510 2.567509 45 H 4.112112 4.598769 3.800782 2.535806 3.068486 46 H 4.260299 7.381416 6.168704 2.655966 3.061219 47 H 4.435389 8.581591 6.759696 3.899538 2.514241 48 H 3.079940 7.835949 5.637730 3.749924 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336680 0.000000 38 H 4.727129 2.458304 0.000000 39 H 6.290758 4.956590 4.301985 0.000000 40 H 4.746299 4.297259 4.956164 2.472956 0.000000 41 H 8.222546 8.794720 10.072477 7.344523 5.464472 42 H 11.094230 12.212448 13.882550 11.581762 9.514892 43 H 9.715122 11.120637 13.085394 11.535230 9.242309 44 H 5.988177 7.000983 8.947597 8.244467 6.076597 45 H 4.832390 5.444090 7.240940 6.600256 4.559856 46 H 5.819334 6.901136 8.477546 6.381361 4.040960 47 H 5.394075 7.007696 8.907842 7.553448 5.155277 48 H 6.714886 8.126454 9.937841 8.087019 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950574 2.519442 0.000000 44 H 4.469890 5.977588 4.533241 0.000000 45 H 4.538862 7.175521 6.084891 1.772511 0.000000 46 H 3.518171 6.439016 6.085600 4.762018 4.407700 47 H 4.912479 6.912973 6.010027 4.911733 4.850893 48 H 3.563406 5.175766 4.578588 4.426078 4.754457 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.774204 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321932 0.0729800 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5426985736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5002449135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000171 -0.000008 0.000018 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3652 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000906 0.000001369 -0.000000494 2 9 -0.000000338 0.000001441 0.000000544 3 9 -0.000000886 -0.000000273 -0.000000361 4 8 -0.000000117 -0.000000562 0.000000532 5 7 -0.000001013 -0.000000434 0.000001515 6 7 0.000001029 -0.000001807 -0.000000348 7 7 0.000001738 -0.000000238 0.000001225 8 7 0.000002622 0.000001296 0.000002080 9 7 0.000000612 -0.000004250 -0.000000386 10 6 0.000001673 -0.000000164 -0.000002439 11 6 0.000004715 -0.000001851 0.000000329 12 6 0.000001352 0.000001521 0.000001697 13 6 -0.000000870 -0.000001431 0.000001057 14 6 -0.000000572 0.000001516 0.000000239 15 6 -0.000001955 0.000001449 -0.000000626 16 6 -0.000003267 0.000002709 -0.000000218 17 6 0.000001766 0.000002216 0.000000093 18 6 -0.000001319 -0.000003542 0.000000148 19 6 -0.000003328 0.000001111 -0.000005311 20 6 -0.000000720 -0.000000270 -0.000000119 21 6 -0.000000382 0.000000849 -0.000000432 22 6 0.000001380 -0.000002293 -0.000000244 23 6 0.000001468 -0.000003502 0.000001455 24 6 0.000000620 -0.000001844 0.000000217 25 6 -0.000000282 -0.000001787 -0.000002058 26 6 -0.000000265 -0.000000182 -0.000000436 27 6 -0.000000546 -0.000000480 -0.000000045 28 6 0.000000410 0.000000875 0.000000078 29 6 -0.000001558 0.000000715 -0.000000396 30 6 -0.000000607 0.000001783 0.000001427 31 6 -0.000000600 0.000003213 -0.000000489 32 1 0.000001014 -0.000001569 -0.000000348 33 1 0.000000930 0.000000788 0.000000504 34 1 -0.000000797 0.000000451 -0.000000383 35 1 -0.000000642 0.000002123 0.000001054 36 1 0.000001306 0.000000848 0.000000071 37 1 0.000000772 -0.000000556 -0.000000523 38 1 0.000000651 -0.000001405 -0.000000827 39 1 -0.000000853 -0.000001916 -0.000001513 40 1 -0.000000900 -0.000000905 -0.000000478 41 1 -0.000000542 -0.000000494 0.000000169 42 1 -0.000000508 0.000001121 0.000000617 43 1 0.000000196 0.000001768 0.000001523 44 1 0.000001608 -0.000000320 0.000001050 45 1 0.000000391 0.000000052 0.000000450 46 1 -0.000000241 -0.000000018 -0.000000160 47 1 -0.000001064 0.000001751 0.000000075 48 1 -0.000001175 0.000001128 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005311 RMS 0.000001423 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 0.000003951 RMS 0.000000734 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -3.31D-09 DEPred=-3.79D-09 R= 8.72D-01 Trust test= 8.72D-01 RLast= 6.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 ITU= -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00189 0.00309 0.00344 0.00501 Eigenvalues --- 0.00533 0.00589 0.00738 0.01044 0.01262 Eigenvalues --- 0.01587 0.01635 0.01805 0.01843 0.01946 Eigenvalues --- 0.01999 0.02048 0.02141 0.02146 0.02163 Eigenvalues --- 0.02181 0.02186 0.02220 0.02229 0.02237 Eigenvalues --- 0.02250 0.02284 0.02310 0.02400 0.02464 Eigenvalues --- 0.02604 0.02647 0.03123 0.03523 0.04313 Eigenvalues --- 0.04666 0.04722 0.05136 0.05396 0.05498 Eigenvalues --- 0.05546 0.05752 0.06048 0.06429 0.06957 Eigenvalues --- 0.07759 0.07928 0.08218 0.08827 0.11021 Eigenvalues --- 0.11623 0.13144 0.13902 0.14186 0.14935 Eigenvalues --- 0.15319 0.15389 0.15447 0.15775 0.15894 Eigenvalues --- 0.15954 0.15972 0.16008 0.16077 0.16754 Eigenvalues --- 0.17022 0.17662 0.19525 0.19774 0.20193 Eigenvalues --- 0.21250 0.21741 0.21856 0.22302 0.22683 Eigenvalues --- 0.22848 0.23099 0.23791 0.24220 0.24464 Eigenvalues --- 0.24942 0.25065 0.25587 0.25971 0.26799 Eigenvalues --- 0.27746 0.28809 0.29160 0.29871 0.31690 Eigenvalues --- 0.32285 0.32530 0.33316 0.33984 0.34207 Eigenvalues --- 0.34495 0.34610 0.34893 0.35254 0.35298 Eigenvalues --- 0.35444 0.35497 0.35516 0.35591 0.35639 Eigenvalues --- 0.35722 0.35918 0.36228 0.36561 0.36963 Eigenvalues --- 0.37546 0.38038 0.39376 0.40056 0.41048 Eigenvalues --- 0.41446 0.42661 0.43191 0.44099 0.45147 Eigenvalues --- 0.45532 0.46163 0.46705 0.47051 0.47628 Eigenvalues --- 0.47960 0.48204 0.48872 0.49108 0.50464 Eigenvalues --- 0.51819 0.52500 0.53172 0.54849 0.59196 Eigenvalues --- 0.60206 0.65579 1.27355 Eigenvalue 1 is 2.71D-08 Eigenvector: D65 D67 D63 D76 D13 1 -0.26979 -0.26477 -0.25956 0.24500 0.23923 D18 D19 D75 D17 D66 1 -0.23548 -0.22202 0.21790 -0.18982 -0.18643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-2.61426907D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03084 0.00700 0.81073 0.03372 0.11771 Iteration 1 RMS(Cart)= 0.00004160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 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-0.02330 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 -0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13197 0.00000 0.00002 0.00000 0.00002 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.178131D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992096 7.926206 6.673683 2 9 0 -2.014843 10.809360 2.836355 3 9 0 2.403558 9.481240 -0.007305 4 8 0 1.073318 8.394737 4.462043 5 7 0 1.118734 11.163822 5.087794 6 7 0 2.143242 10.900655 5.930133 7 7 0 2.713914 12.533194 4.472622 8 7 0 -0.509834 7.358287 6.485081 9 7 0 3.787396 4.284640 11.983392 10 6 0 3.070935 11.746329 5.522146 11 6 0 1.479647 12.132288 4.227392 12 6 0 -0.105594 10.394859 5.142200 13 6 0 -0.065299 9.168646 4.189079 14 6 0 -1.364280 8.316390 4.369070 15 6 0 -1.369627 7.100460 3.431410 16 6 0 -1.497270 7.857335 5.797626 17 6 0 -2.208358 7.236607 8.038620 18 6 0 -0.889749 7.008704 7.764420 19 6 0 2.997208 4.747625 11.271990 20 6 0 0.110852 6.432133 8.681621 21 6 0 -0.107483 6.402875 10.064231 22 6 0 0.833225 5.848446 10.917199 23 6 0 2.017880 5.319991 10.391906 24 6 0 2.251854 5.352252 9.013051 25 6 0 1.301861 5.905488 8.168715 26 6 0 0.057825 9.654020 2.747342 27 6 0 1.183259 9.331016 1.991463 28 6 0 1.306137 9.807528 0.696397 29 6 0 0.343035 10.607149 0.103592 30 6 0 -0.785391 10.935822 0.846440 31 6 0 -0.906455 10.458287 2.140035 32 1 0 4.037463 11.801939 6.002442 33 1 0 0.820441 12.508980 3.458586 34 1 0 0.916329 7.957456 5.317648 35 1 0 -2.220439 8.952057 4.132488 36 1 0 -2.756606 7.023024 8.943960 37 1 0 -1.010534 6.831368 10.484947 38 1 0 0.658941 5.831155 11.986852 39 1 0 3.171069 4.943638 8.609193 40 1 0 1.477162 5.927230 7.099639 41 1 0 1.959027 8.713494 2.423640 42 1 0 0.474328 10.962685 -0.911100 43 1 0 -1.570790 11.558104 0.434472 44 1 0 -0.944897 11.045781 4.894982 45 1 0 -0.214874 10.059249 6.173892 46 1 0 -0.487723 6.482561 3.612499 47 1 0 -2.263847 6.495560 3.598422 48 1 0 -1.362012 7.422333 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727360 5.419647 0.000000 4 O 4.651716 4.243819 4.788017 0.000000 5 N 5.467736 3.874781 5.517417 2.839271 0.000000 6 N 5.980962 5.183577 6.110293 3.095101 1.352187 7 N 7.656864 5.292458 5.429594 4.451797 2.190482 8 N 2.553376 5.242915 7.426027 2.770069 4.368838 9 N 9.349627 12.645403 13.141403 8.990539 10.099217 10 C 7.258081 5.827223 6.012558 4.043200 2.083042 11 C 6.608476 3.987052 5.080780 3.766889 1.344796 12 C 4.095312 3.022244 5.800686 2.419285 1.446805 13 C 4.035227 2.884878 4.878792 1.403529 2.488042 14 C 2.848380 2.997890 5.891191 2.440628 3.845750 15 C 3.718413 3.811342 5.632921 2.950480 5.044449 16 C 1.733991 4.213248 7.179885 2.946269 4.275535 17 C 1.718385 6.313919 9.541754 4.990247 5.932954 18 C 2.539957 6.324290 8.795398 4.084166 5.335105 19 C 8.192654 11.533656 12.246715 7.961039 9.107169 20 C 3.986522 7.605644 9.489521 4.752156 6.026633 21 C 4.705035 8.677403 10.826703 6.061874 6.995367 22 C 6.079276 9.900616 11.619291 6.943362 7.894093 23 C 6.761465 10.172628 11.207512 6.746075 7.943075 24 C 6.292607 9.280965 9.921613 5.599762 7.103940 25 C 4.975590 7.967593 8.991499 4.470795 6.097187 26 C 5.263413 2.374592 3.622209 2.357376 2.980394 27 C 6.428862 3.623147 2.346651 2.644329 3.598695 28 C 7.598824 4.075781 1.343872 4.028682 4.599893 29 C 7.840704 3.615033 2.350686 4.942083 5.074826 30 C 6.919833 2.342500 3.607504 4.794215 4.654756 31 C 5.596007 1.355226 4.064711 3.683675 3.645333 32 H 8.055221 6.902154 6.646229 4.771584 3.124540 33 H 6.773042 3.363735 4.866813 4.242390 2.133716 34 H 4.137099 4.783507 5.734885 0.973612 3.220960 35 H 2.847015 2.274160 6.228906 3.356791 4.117595 36 H 2.454659 7.224222 10.620512 6.052891 6.858170 37 H 4.432944 8.679517 11.347476 6.562159 7.241078 38 H 6.778575 10.754684 12.658065 7.960302 8.731881 39 H 7.115232 9.727592 9.768468 5.788739 7.436601 40 H 4.914429 7.362396 7.999866 3.634362 5.621200 41 H 6.572390 4.511610 2.587766 2.245257 3.715901 42 H 8.874977 4.501432 2.594889 5.985300 6.036757 43 H 7.357890 2.554768 4.505993 5.763638 5.389100 44 H 4.133588 2.332086 6.139411 3.359860 2.075978 45 H 3.537319 3.865451 6.737766 2.713018 2.044066 46 H 4.210326 4.653567 5.518565 2.610553 5.164437 47 H 3.469052 4.387666 6.610615 3.935655 5.954222 48 H 4.613145 3.478429 4.914717 3.343574 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460398 6.420452 0.000000 9 N 9.116843 11.207260 7.625281 0.000000 10 C 1.319937 1.359457 5.744917 9.896354 0.000000 11 C 2.203772 1.320711 5.643251 11.272392 2.087475 12 C 2.435966 3.601449 3.344774 9.964540 3.472920 13 C 3.302844 4.373169 2.957472 9.972367 4.272878 14 C 4.627964 5.867182 2.474984 10.038560 5.724090 15 C 5.746768 6.875611 3.182865 10.375940 6.758245 16 C 4.746860 6.430658 1.302564 8.885693 6.005720 17 C 6.066909 8.062192 2.305054 7.760438 7.385200 18 C 5.264116 7.371724 1.379583 6.862648 6.569620 19 C 8.192952 10.340539 6.483008 1.159674 9.058035 20 C 5.627520 7.855861 2.463290 5.387986 6.854564 21 C 6.510495 8.763971 3.726260 4.831167 7.699700 22 C 7.218849 9.473934 4.871046 3.508473 8.300540 23 C 7.146113 9.356959 5.080085 2.595374 8.131501 24 C 6.348303 8.508521 4.247556 3.510072 7.330862 25 C 5.538128 7.718904 2.868359 4.832887 6.652020 26 C 4.004151 4.280309 4.423044 11.315677 4.599579 27 C 4.347235 4.330473 5.191419 11.492871 4.675765 28 C 5.411808 4.865282 6.542583 12.808403 5.491932 29 C 6.105364 5.330960 7.211511 13.891270 6.172512 30 C 5.867032 5.286391 6.683484 13.754283 6.114769 31 C 4.884792 4.780510 5.352265 12.531474 5.377487 32 H 2.098956 2.151015 6.376276 9.609583 1.080719 33 H 3.231882 2.148045 6.120371 12.211261 3.147164 34 H 3.246979 4.988262 1.938000 8.134171 4.363451 35 H 5.105905 6.106396 3.316771 10.932317 6.143106 36 H 6.937412 8.959990 3.347606 7.717568 8.244917 37 H 6.873989 9.084623 4.065374 5.634829 8.089785 38 H 8.036592 10.276375 5.828177 3.489836 9.088422 39 H 6.612098 8.655725 4.887886 3.492757 7.471044 40 H 5.152315 7.215922 2.524630 5.646798 6.236225 41 H 4.136799 4.399806 4.942385 10.693295 4.476067 42 H 7.042130 6.038767 8.286359 14.894315 6.981627 43 H 6.665476 5.967926 7.441368 14.662571 6.889519 44 H 3.260245 3.972113 4.039221 10.879024 4.124441 45 H 2.515570 4.194345 2.734782 9.116719 3.750675 46 H 5.640297 6.899308 3.003184 9.652945 6.634610 47 H 6.653132 7.873713 3.486210 10.574187 7.728596 48 H 6.077391 6.861571 4.185597 11.333124 6.940677 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342380 1.553597 0.000000 14 C 4.761205 2.549913 1.563997 0.000000 15 C 5.837058 3.921434 2.559829 1.535487 0.000000 16 C 5.440855 2.967385 2.521408 1.506383 2.487595 17 C 7.217655 4.773408 4.810868 3.917142 4.684912 18 C 6.661511 4.353962 4.257714 3.669281 4.360468 19 C 10.318072 8.893422 8.893369 8.911171 9.277919 20 C 7.362440 5.317664 5.263314 4.931992 5.495744 21 C 8.331498 6.337376 6.493742 6.138073 6.787780 22 C 9.200981 7.409579 7.556366 7.334696 7.902982 23 C 9.203169 7.604133 7.591235 7.529407 7.943159 24 C 8.334731 6.780040 6.573034 6.590076 6.879395 25 C 7.371477 5.594209 5.324926 5.230493 5.568381 26 C 3.217754 2.512150 1.526222 2.538038 3.004369 27 C 3.596435 3.566518 2.532741 3.629385 3.683213 28 C 4.231139 4.701395 3.806289 4.779450 4.687027 29 C 4.541328 5.062994 4.350544 5.133887 5.128786 30 C 4.241787 4.382729 3.848983 4.427804 4.661909 31 C 3.585083 3.107796 2.563064 3.125047 3.627282 32 H 3.130872 4.459239 5.201459 6.632932 7.612538 33 H 1.080514 2.856852 3.532136 4.814540 5.835171 34 H 4.351461 2.648781 1.924641 2.495959 3.085114 35 H 4.879909 2.752047 2.166735 1.092269 2.154949 36 H 8.142262 5.731537 5.869899 4.953886 5.684885 37 H 8.570750 6.485548 6.781909 6.303521 7.067796 38 H 10.029310 8.262032 8.512851 8.264407 8.883795 39 H 8.587071 7.243782 6.918251 7.065656 7.216595 40 H 6.837584 5.128001 4.621399 4.608458 4.789215 41 H 3.895058 3.805289 2.724305 3.871273 3.833721 42 H 5.364954 6.107469 5.433378 6.185753 6.097076 43 H 4.901132 5.065831 4.698200 5.102197 5.375192 44 H 2.739450 1.090525 2.189892 2.811057 4.229420 45 H 3.310251 1.090397 2.180603 2.759723 4.196319 46 H 6.013988 4.218067 2.779557 2.168797 1.091947 47 H 6.795738 4.716550 3.511108 2.172220 1.092441 48 H 5.800287 4.242879 2.824217 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735586 6.614199 5.702979 0.000000 20 C 3.596483 2.537590 1.474753 4.228313 0.000000 21 C 4.717084 3.035109 2.503618 3.719898 1.400049 22 C 5.973012 4.411851 3.775560 2.453672 2.420810 23 C 6.316787 5.203120 4.267288 1.435700 2.792613 24 C 5.538080 4.939009 3.764650 2.454369 2.420719 25 C 4.155347 3.756387 2.486704 3.720909 1.399618 26 C 3.866604 6.243164 5.750362 10.265588 6.752706 27 C 4.883016 7.242771 6.558775 10.508381 7.369654 28 C 6.138801 8.536367 7.912792 11.845062 8.751331 29 C 6.585607 8.990819 8.553177 12.888436 9.542916 30 C 5.873507 8.211972 7.955601 12.700154 9.081659 31 C 4.526807 6.845983 6.598000 11.456127 7.748366 32 H 6.799642 7.999910 7.096273 8.866432 7.171547 33 H 5.699184 7.612375 7.191522 11.226140 8.044357 34 H 2.462897 4.205589 3.185708 7.077235 3.780439 35 H 2.119923 4.266238 4.328774 9.791505 5.699083 36 H 3.490189 1.079737 2.208319 6.610865 2.939437 37 H 4.822914 2.753818 2.728975 4.585130 2.160759 38 H 6.860114 5.077916 4.649085 2.674427 3.403840 39 H 6.179639 5.875500 4.633399 2.675656 3.403791 40 H 3.777273 4.022340 2.685850 4.594618 2.150441 41 H 4.905383 7.146769 6.288543 9.751884 6.912503 42 H 7.650973 10.058725 9.631163 13.907536 10.615004 43 H 6.516480 8.769544 8.653842 13.590475 9.854895 44 H 3.359475 5.097901 4.953252 9.791485 6.061269 45 H 2.575760 3.926639 3.505860 8.032523 4.421625 46 H 2.771997 4.808297 4.204390 8.592005 5.104590 47 H 2.697882 4.501954 4.416673 9.466659 5.610895 48 H 3.440266 5.717011 5.413292 10.251258 6.539407 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386168 0.000000 26 C 8.008379 9.046004 9.003609 7.910631 6.707488 27 C 8.683871 9.587470 9.346248 8.140956 7.064471 28 C 10.067090 10.970996 10.707355 9.482120 8.429796 29 C 10.820962 11.824535 11.687966 10.518365 9.384624 30 C 10.294408 11.398311 11.424176 10.348654 9.125600 31 C 8.937428 10.065571 10.151216 9.126054 7.870808 32 H 7.926450 8.358592 8.084662 7.338299 6.851598 33 H 9.043236 9.999689 10.059142 9.171684 8.125465 34 H 5.098525 5.984129 5.823893 4.714522 3.533807 35 H 6.793268 8.061611 8.386630 7.535244 6.162736 36 H 2.942354 4.261477 5.271868 5.280239 4.280310 37 H 1.084486 2.133641 3.385884 3.872653 3.401376 38 H 2.147263 1.083896 2.156817 3.407376 3.872602 39 H 3.872391 3.407504 2.156281 1.083985 2.147816 40 H 3.395017 3.872289 3.391185 2.142871 1.083571 41 H 8.245487 9.034184 8.660981 7.402975 6.428270 42 H 11.899086 12.891582 12.727155 11.537995 10.426077 43 H 11.020432 12.176495 12.285890 11.256875 10.001135 44 H 6.998498 8.151141 8.472242 7.719714 6.495218 45 H 5.339976 6.428711 6.725875 6.025063 4.851137 46 H 6.463419 7.450211 7.320517 6.160263 4.928968 47 H 6.816538 7.973400 8.115823 7.142613 5.826666 48 H 7.844933 8.947028 8.939327 7.825673 6.543524 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393843 1.384226 32 H 5.571961 5.508166 6.292212 7.062065 7.112977 33 H 3.039449 3.519025 3.894025 3.885982 3.446277 34 H 3.197160 3.608522 4.993063 5.876727 5.635442 35 H 2.757149 4.038906 4.997529 5.053982 4.097901 36 H 7.296659 8.317847 9.606333 10.030246 9.206818 37 H 8.305377 9.121417 10.490005 11.129295 10.478456 38 H 10.017194 10.603383 11.987692 12.811002 12.339063 39 H 8.138875 8.185038 9.473529 10.602754 10.574506 40 H 5.903047 6.145372 7.489156 8.493089 8.325120 41 H 2.145679 1.081631 2.146285 3.402937 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377844 2.162527 1.083423 44 H 2.748602 3.987467 4.922250 4.980822 4.053175 45 H 3.461188 4.469655 5.690325 6.120458 5.429145 46 H 3.332307 3.678809 4.772524 5.478578 5.250830 47 H 4.011280 4.743909 5.668833 5.992899 5.429103 48 H 2.669408 3.206001 3.958348 4.274011 3.879746 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987656 4.161772 0.000000 34 H 4.435530 4.999047 4.917487 0.000000 35 H 2.822260 7.126001 4.727874 3.497592 0.000000 36 H 7.843308 8.811920 8.542851 5.245355 5.211421 37 H 9.099612 8.383418 9.217239 5.628663 6.805507 38 H 10.991843 9.103726 10.832855 7.004690 8.928711 39 H 9.428021 7.387969 9.449265 5.000123 8.073208 40 H 7.128098 6.501629 7.550363 2.758957 5.623684 41 H 3.366856 5.163935 4.095510 3.167665 4.521616 42 H 3.386798 7.822873 4.648115 6.929940 6.061532 43 H 2.135388 7.906595 3.970820 6.557121 4.570431 44 H 2.817155 5.159666 2.705661 3.630503 2.567505 45 H 4.112119 4.598776 3.800783 2.535805 3.068468 46 H 4.260268 7.381390 6.168688 2.655976 3.061227 47 H 4.435382 8.581578 6.759705 3.899538 2.514257 48 H 3.079912 7.835941 5.637727 3.749941 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336694 0.000000 38 H 4.727124 2.458311 0.000000 39 H 6.290727 4.956590 4.301982 0.000000 40 H 4.746270 4.297256 4.956164 2.472960 0.000000 41 H 8.222497 8.794622 10.072394 7.344518 5.464470 42 H 11.094235 12.212390 13.882501 11.581767 9.514905 43 H 9.715168 11.120610 13.085378 11.535270 9.242359 44 H 5.988245 7.000949 8.947582 8.244555 6.076713 45 H 4.832425 5.444032 7.240913 6.600362 4.559997 46 H 5.819313 6.901126 8.477556 6.381379 4.040954 47 H 5.394053 7.007695 8.907855 7.553450 5.155257 48 H 6.714871 8.126434 9.937842 8.087046 5.700793 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469885 5.977599 4.533251 0.000000 45 H 4.538865 7.175535 6.084901 1.772509 0.000000 46 H 3.518101 6.438944 6.085559 4.762011 4.407706 47 H 4.912434 6.912929 6.010013 4.911742 4.850898 48 H 3.563382 5.175713 4.578548 4.426065 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729801 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5416763906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4992227907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000047 -0.000006 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3051 2961. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000001481 0.000001063 2 9 0.000000281 0.000001687 0.000001222 3 9 -0.000001335 0.000000135 -0.000000224 4 8 -0.000000151 -0.000000202 -0.000000277 5 7 0.000000589 -0.000000333 0.000000528 6 7 0.000001442 -0.000001092 0.000000054 7 7 0.000001004 -0.000000918 0.000000326 8 7 -0.000000100 0.000000065 0.000000027 9 7 -0.000000330 -0.000002751 -0.000001956 10 6 0.000001721 -0.000001166 -0.000000333 11 6 0.000001996 -0.000000332 -0.000000068 12 6 0.000001130 0.000000922 0.000000307 13 6 0.000000025 -0.000000045 0.000000680 14 6 -0.000000164 0.000001122 0.000000234 15 6 -0.000001655 0.000001133 -0.000000047 16 6 -0.000000621 0.000001072 0.000000291 17 6 0.000000404 0.000000607 0.000000516 18 6 -0.000000381 0.000000002 0.000000603 19 6 -0.000000010 -0.000002527 -0.000001202 20 6 -0.000000401 -0.000000316 -0.000000487 21 6 0.000000281 -0.000000715 -0.000000159 22 6 -0.000000509 -0.000000930 -0.000000645 23 6 0.000000243 -0.000001947 -0.000001027 24 6 -0.000000715 -0.000001425 -0.000001666 25 6 -0.000000137 -0.000001100 -0.000000817 26 6 -0.000000107 0.000000829 0.000000129 27 6 -0.000000569 0.000000108 0.000000035 28 6 -0.000000323 0.000000427 -0.000000496 29 6 -0.000000703 0.000001147 0.000000474 30 6 -0.000000069 0.000001399 0.000000848 31 6 0.000000115 0.000001170 0.000000257 32 1 0.000001677 -0.000001869 -0.000000323 33 1 0.000001438 0.000000212 0.000000738 34 1 -0.000000298 -0.000000278 -0.000000327 35 1 -0.000000257 0.000001244 0.000000895 36 1 0.000000238 0.000000725 0.000000435 37 1 0.000000691 -0.000000384 0.000000146 38 1 0.000000474 -0.000001376 -0.000000460 39 1 -0.000000642 -0.000002023 -0.000001568 40 1 -0.000000655 -0.000000909 -0.000000801 41 1 -0.000000778 -0.000000147 -0.000000319 42 1 -0.000000550 0.000001122 0.000000454 43 1 0.000000010 0.000001864 0.000001174 44 1 0.000000856 0.000000515 0.000000963 45 1 0.000000785 0.000000042 0.000000456 46 1 -0.000001288 0.000000783 -0.000000100 47 1 -0.000001329 0.000001654 0.000000305 48 1 -0.000001320 0.000001316 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002751 RMS 0.000000920 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 0.000000674 RMS 0.000000131 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -5.56D-10 DEPred=-4.18D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00224 0.00300 0.00447 0.00486 Eigenvalues --- 0.00593 0.00845 0.00885 0.01295 0.01452 Eigenvalues --- 0.01582 0.01793 0.01870 0.01910 0.02037 Eigenvalues --- 0.02087 0.02124 0.02146 0.02151 0.02182 Eigenvalues --- 0.02186 0.02206 0.02229 0.02237 0.02246 Eigenvalues --- 0.02309 0.02319 0.02339 0.02423 0.02432 Eigenvalues --- 0.02556 0.03046 0.03302 0.03912 0.04532 Eigenvalues --- 0.04705 0.04860 0.05295 0.05414 0.05483 Eigenvalues --- 0.05616 0.05846 0.06024 0.06910 0.07050 Eigenvalues --- 0.07519 0.08124 0.08211 0.09059 0.11099 Eigenvalues --- 0.11523 0.13488 0.14055 0.14670 0.15199 Eigenvalues --- 0.15340 0.15526 0.15740 0.15848 0.15922 Eigenvalues --- 0.15965 0.16003 0.16027 0.16359 0.17494 Eigenvalues --- 0.17907 0.18728 0.19370 0.20056 0.20320 Eigenvalues --- 0.21246 0.21713 0.21750 0.22423 0.22903 Eigenvalues --- 0.23049 0.23187 0.23646 0.24264 0.24350 Eigenvalues --- 0.24894 0.25013 0.25191 0.26238 0.26949 Eigenvalues --- 0.27735 0.28696 0.29414 0.30101 0.30876 Eigenvalues --- 0.31368 0.32120 0.32757 0.33524 0.34142 Eigenvalues --- 0.34454 0.34608 0.34856 0.35169 0.35385 Eigenvalues --- 0.35470 0.35506 0.35542 0.35573 0.35609 Eigenvalues --- 0.35733 0.35852 0.36345 0.36450 0.36577 Eigenvalues --- 0.37790 0.38247 0.38483 0.40023 0.41271 Eigenvalues --- 0.42197 0.42643 0.43635 0.43858 0.44944 Eigenvalues --- 0.45899 0.45994 0.46704 0.47189 0.47769 Eigenvalues --- 0.48112 0.48493 0.48806 0.49625 0.50799 Eigenvalues --- 0.52308 0.53018 0.53530 0.55116 0.58829 Eigenvalues --- 0.60215 0.63365 1.26895 Eigenvalue 1 is 2.56D-07 Eigenvector: D76 D75 D74 D73 D32 1 -0.29673 -0.28283 -0.27808 -0.26418 0.24559 D30 D31 D38 D35 D36 1 0.23085 0.22103 0.20824 0.19386 0.19351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-8.25224005D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11456 0.01235 0.00531 0.87655 -0.00876 Iteration 1 RMS(Cart)= 0.00014361 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00001 0.00001 2.56102 R4 2.53955 0.00000 0.00000 -0.00001 -0.00002 2.53954 R5 2.65229 0.00000 0.00000 -0.00003 -0.00003 2.65226 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00002 -0.00002 2.55524 R8 2.54130 0.00000 0.00000 0.00002 0.00002 2.54132 R9 2.73407 0.00000 0.00000 -0.00003 -0.00003 2.73404 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00002 0.00002 2.46151 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19147 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04225 R17 2.04188 0.00000 0.00000 0.00001 0.00001 2.04189 R18 2.93587 0.00000 0.00000 0.00002 0.00002 2.93589 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00002 0.00002 2.95555 R22 2.88414 0.00000 0.00000 0.00002 0.00002 2.88416 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00001 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 -0.00001 -0.00001 2.06347 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58128 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78687 R32 2.71308 0.00000 0.00000 -0.00003 -0.00003 2.71305 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04826 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00001 0.00001 2.61738 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00001 0.00001 1.56299 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 -0.00001 -0.00001 2.11097 A5 2.25741 0.00000 0.00000 0.00001 0.00001 2.25743 A6 1.78776 0.00000 0.00000 -0.00001 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 -0.00002 -0.00002 1.78551 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00002 0.00002 2.00966 A10 2.12253 0.00000 0.00000 -0.00002 -0.00002 2.12251 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00001 0.00001 1.92903 A13 2.14428 0.00000 0.00000 -0.00002 -0.00002 2.14426 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95462 0.00000 0.00000 -0.00001 -0.00001 1.95461 A16 1.90236 0.00000 0.00000 0.00004 0.00004 1.90240 A17 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85872 A18 1.93050 0.00000 0.00000 0.00000 -0.00001 1.93049 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 -0.00001 1.89765 A21 1.91445 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92937 0.00000 0.00000 -0.00001 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00002 0.00002 1.86884 A24 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A25 1.90775 0.00000 0.00000 -0.00003 -0.00003 1.90772 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 -0.00001 -0.00001 1.94349 A28 1.92679 0.00000 0.00000 -0.00001 -0.00001 1.92678 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91504 0.00000 0.00000 0.00003 0.00003 1.91506 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 -0.00001 -0.00001 1.92620 A35 1.92853 0.00000 0.00000 -0.00002 -0.00002 1.92851 A36 1.89908 0.00000 0.00000 0.00001 0.00001 1.89909 A37 1.89609 0.00000 0.00000 0.00001 0.00001 1.89611 A38 1.89121 0.00000 0.00000 0.00001 0.00001 1.89122 A39 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A40 2.14495 0.00000 0.00000 0.00001 0.00001 2.14497 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A44 2.24653 0.00000 0.00000 -0.00001 -0.00001 2.24652 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 -0.00001 -0.00001 2.09983 A53 2.07673 0.00000 0.00000 0.00001 0.00001 2.07674 A54 2.08832 0.00000 0.00000 0.00001 0.00001 2.08832 A55 2.09986 0.00000 0.00000 -0.00001 -0.00001 2.09985 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09192 A58 2.09360 0.00000 0.00000 0.00001 0.00001 2.09361 A59 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 -0.00001 -0.00001 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08480 A65 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00001 0.00001 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10163 A72 2.06964 0.00000 0.00000 0.00001 0.00001 2.06965 A73 2.07589 0.00000 0.00000 0.00001 0.00001 2.07589 A74 2.13766 0.00000 0.00000 -0.00001 -0.00001 2.13764 A75 2.06252 0.00000 0.00000 0.00001 0.00001 2.06253 A76 2.10152 0.00000 0.00000 -0.00001 -0.00002 2.10150 A77 2.11915 0.00000 0.00000 0.00001 0.00001 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00001 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 -0.00001 -0.00001 2.08411 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05142 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 -0.00003 -0.00003 3.14090 A85 3.14258 0.00000 0.00000 0.00007 0.00007 3.14265 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.12811 0.00000 0.00000 0.00003 0.00003 3.12813 D3 0.00818 0.00000 0.00000 0.00002 0.00002 0.00820 D4 -3.11231 0.00000 0.00000 -0.00001 0.00000 -3.11232 D5 1.24830 0.00000 0.00001 0.00008 0.00008 1.24838 D6 -0.86634 0.00000 0.00000 0.00006 0.00007 -0.86627 D7 -2.96655 0.00000 0.00001 0.00006 0.00006 -2.96648 D8 0.00555 0.00000 0.00000 -0.00001 -0.00001 0.00554 D9 3.08552 0.00000 0.00000 -0.00001 -0.00001 3.08551 D10 -0.00683 0.00000 0.00000 -0.00002 -0.00002 -0.00685 D11 3.14110 0.00000 0.00000 -0.00001 0.00000 3.14110 D12 -3.08008 0.00000 0.00000 -0.00001 -0.00002 -3.08010 D13 0.06785 0.00000 0.00000 0.00000 0.00000 0.06785 D14 -1.59132 0.00000 -0.00001 0.00005 0.00005 -1.59128 D15 2.55001 0.00000 -0.00001 0.00004 0.00003 2.55004 D16 0.50560 0.00000 -0.00001 0.00003 0.00002 0.50562 D17 1.47518 0.00000 -0.00001 0.00005 0.00004 1.47523 D18 -0.66666 0.00000 -0.00001 0.00004 0.00003 -0.66663 D19 -2.71108 0.00000 -0.00001 0.00003 0.00002 -2.71106 D20 -0.00269 0.00000 0.00000 0.00004 0.00004 -0.00265 D21 3.13202 0.00000 0.00000 0.00003 0.00003 3.13205 D22 -0.00121 0.00000 0.00000 -0.00005 -0.00005 -0.00126 D23 -3.13579 0.00000 0.00000 -0.00004 -0.00004 -3.13583 D24 0.00476 0.00000 0.00000 0.00004 0.00004 0.00480 D25 3.13972 0.00000 0.00000 0.00002 0.00002 3.13974 D26 -0.00819 0.00000 0.00000 -0.00001 -0.00001 -0.00820 D27 -3.13623 0.00000 0.00000 -0.00004 -0.00004 -3.13627 D28 0.01491 0.00000 0.00000 0.00002 0.00002 0.01493 D29 -3.13695 0.00000 0.00000 0.00003 0.00003 -3.13692 D30 0.94368 0.00000 0.00000 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0.00000 -0.03074 D49 -3.13925 0.00000 0.00000 0.00002 0.00003 -3.13922 D50 2.04195 0.00000 0.00001 0.00000 0.00000 2.04195 D51 -1.06656 0.00000 0.00000 0.00003 0.00003 -1.06653 D52 -2.13225 0.00000 0.00001 -0.00001 -0.00001 -2.13226 D53 1.04242 0.00000 0.00000 0.00002 0.00002 1.04245 D54 1.00526 0.00000 0.00000 0.00004 0.00004 1.00529 D55 3.10226 0.00000 -0.00001 0.00005 0.00004 3.10230 D56 -1.08952 0.00000 0.00000 0.00004 0.00004 -1.08948 D57 -1.13325 0.00000 0.00000 0.00004 0.00003 -1.13322 D58 0.96375 0.00000 -0.00001 0.00005 0.00004 0.96379 D59 3.05516 0.00000 0.00000 0.00004 0.00004 3.05519 D60 3.08315 0.00000 0.00000 0.00002 0.00002 3.08317 D61 -1.10303 0.00000 0.00000 0.00003 0.00003 -1.10301 D62 0.98838 0.00000 0.00000 0.00002 0.00002 0.98840 D63 2.36832 0.00000 -0.00001 -0.00009 -0.00010 2.36823 D64 -0.78805 0.00000 -0.00001 -0.00005 -0.00006 -0.78811 D65 -1.76647 0.00000 -0.00001 -0.00009 -0.00009 -1.76657 D66 1.36034 0.00000 -0.00001 -0.00005 -0.00006 1.36028 D67 0.30833 0.00000 -0.00001 -0.00007 -0.00008 0.30824 D68 -2.84805 0.00000 -0.00001 -0.00004 -0.00005 -2.84809 D69 -0.01461 0.00000 0.00000 -0.00002 -0.00002 -0.01464 D70 3.13813 0.00000 0.00000 -0.00004 -0.00004 3.13809 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 -0.00001 -0.00001 -0.02667 D73 2.83220 0.00000 0.00000 0.00019 0.00019 2.83239 D74 -0.30760 0.00000 0.00000 0.00020 0.00020 -0.30740 D75 -0.32105 0.00000 0.00001 0.00020 0.00020 -0.32085 D76 2.82233 0.00000 0.00001 0.00021 0.00022 2.82255 D77 3.13160 0.00000 0.00000 -0.00002 -0.00002 3.13158 D78 -0.02914 0.00000 0.00000 0.00002 0.00002 -0.02912 D79 -0.01177 0.00000 0.00000 -0.00003 -0.00003 -0.01180 D80 3.11067 0.00000 0.00000 0.00001 0.00001 3.11068 D81 -3.13523 0.00000 0.00000 -0.00001 -0.00001 -3.13525 D82 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00002 0.00002 -3.13943 D85 0.00727 0.00000 0.00000 0.00004 0.00004 0.00731 D86 3.13905 0.00000 0.00000 0.00005 0.00005 3.13910 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00001 0.00001 0.01637 D89 3.13873 0.00000 0.00000 0.00004 0.00004 3.13877 D90 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00096 D91 0.00693 0.00000 0.00000 0.00003 0.00003 0.00696 D92 -3.13084 0.00000 0.00000 -0.00002 -0.00002 -3.13086 D93 3.14086 0.00000 0.00000 -0.00008 -0.00008 3.14078 D94 0.00208 0.00000 0.00000 -0.00006 -0.00006 0.00203 D95 -0.00456 0.00000 0.00000 -0.00003 -0.00003 -0.00459 D96 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D97 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D99 3.13872 0.00000 0.00000 0.00001 0.00001 3.13874 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10886 0.00000 0.00000 0.00003 0.00003 -3.10884 D102 0.02627 0.00000 0.00000 0.00002 0.00002 0.02629 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D105 -0.02330 0.00000 0.00000 0.00000 0.00001 -0.02329 D106 3.10759 0.00000 0.00000 -0.00003 -0.00003 3.10756 D107 -3.13278 0.00000 0.00000 0.00004 0.00004 -3.13275 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 -0.00001 -0.00001 -0.00102 D116 3.13970 0.00000 0.00000 -0.00001 -0.00001 3.13969 D117 0.00057 0.00000 0.00000 0.00001 0.00001 0.00057 D118 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 -0.00004 -0.00004 3.13195 D122 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 -0.00002 -0.00002 -0.00870 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000708 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-6.504892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992063 7.926307 6.673756 2 9 0 -2.014883 10.809344 2.836314 3 9 0 2.403539 9.481241 -0.007330 4 8 0 1.073268 8.394778 4.462066 5 7 0 1.118712 11.163775 5.087824 6 7 0 2.143091 10.900529 5.930278 7 7 0 2.714084 12.533014 4.472816 8 7 0 -0.509846 7.358248 6.485063 9 7 0 3.787368 4.284573 11.983379 10 6 0 3.070908 11.746104 5.522365 11 6 0 1.479820 12.132201 4.227441 12 6 0 -0.105679 10.394928 5.142112 13 6 0 -0.065344 9.168653 4.189055 14 6 0 -1.364320 8.316374 4.369057 15 6 0 -1.369653 7.100458 3.431380 16 6 0 -1.497287 7.857332 5.797624 17 6 0 -2.208306 7.236700 8.038678 18 6 0 -0.889723 7.008734 7.764434 19 6 0 2.997246 4.747650 11.271958 20 6 0 0.110894 6.432179 8.681624 21 6 0 -0.107491 6.402787 10.064219 22 6 0 0.833221 5.848349 10.917174 23 6 0 2.017955 5.320060 10.391892 24 6 0 2.251994 5.352489 9.013052 25 6 0 1.301976 5.905694 8.168721 26 6 0 0.057778 9.653996 2.747298 27 6 0 1.183223 9.331005 1.991427 28 6 0 1.306113 9.807512 0.696357 29 6 0 0.343001 10.607126 0.103551 30 6 0 -0.785436 10.935785 0.846384 31 6 0 -0.906503 10.458251 2.139980 32 1 0 4.037389 11.801600 6.002756 33 1 0 0.820721 12.508930 3.458552 34 1 0 0.916242 7.957480 5.317655 35 1 0 -2.220485 8.952035 4.132479 36 1 0 -2.756519 7.023174 8.944049 37 1 0 -1.010609 6.831149 10.484923 38 1 0 0.658869 5.830918 11.986811 39 1 0 3.171267 4.944012 8.609193 40 1 0 1.477315 5.927561 7.099654 41 1 0 1.958996 8.713499 2.423616 42 1 0 0.474312 10.962665 -0.911139 43 1 0 -1.570835 11.558066 0.434415 44 1 0 -0.944927 11.045879 4.894763 45 1 0 -0.215101 10.059375 6.173806 46 1 0 -0.487755 6.482557 3.612477 47 1 0 -2.263884 6.495566 3.598367 48 1 0 -1.362017 7.422368 2.387635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898239 0.000000 3 F 8.727385 5.419651 0.000000 4 O 4.651661 4.243804 4.788060 0.000000 5 N 5.467618 3.874833 5.517454 2.839187 0.000000 6 N 5.980682 5.183596 6.110434 3.094989 1.352176 7 N 7.656762 5.292665 5.429684 4.451672 2.190494 8 N 2.553370 5.242955 7.426040 2.770047 4.368812 9 N 9.349599 12.645456 13.141440 8.990566 10.099199 10 C 7.257835 5.827320 6.012696 4.043041 2.083027 11 C 6.608459 3.987246 5.080761 3.766784 1.344807 12 C 4.095270 3.022169 5.800668 2.419293 1.446791 13 C 4.035201 2.884870 4.878805 1.403515 2.488028 14 C 2.848392 2.997905 5.891217 2.440621 3.845746 15 C 3.718500 3.811333 5.632923 2.950498 5.044433 16 C 1.733989 4.213269 7.179904 2.946239 4.275492 17 C 1.718384 6.313936 9.541767 4.990193 5.932833 18 C 2.539951 6.324317 8.795407 4.084127 5.335018 19 C 8.192628 11.533676 12.246702 7.961022 9.107089 20 C 3.986514 7.605666 9.489516 4.752119 6.026533 21 C 4.705008 8.677471 10.826737 6.061876 6.995362 22 C 6.079251 9.900680 11.619319 6.943367 7.894085 23 C 6.761460 10.172648 11.207493 6.746048 7.942970 24 C 6.292612 9.280926 9.921534 5.599678 7.103716 25 C 4.975597 7.967553 8.991429 4.470698 6.096960 26 C 5.263413 2.374590 3.622211 2.357388 2.980449 27 C 6.428872 3.623148 2.346651 2.644365 3.598734 28 C 7.598851 4.075794 1.343864 4.028721 4.599951 29 C 7.840730 3.615038 2.350687 4.942108 5.074896 30 C 6.919858 2.342509 3.607504 4.794232 4.654845 31 C 5.596018 1.355231 4.064710 3.683680 3.645414 32 H 8.054895 6.902240 6.646403 4.771391 3.124516 33 H 6.773130 3.363989 4.866678 4.242294 2.133722 34 H 4.137007 4.783479 5.734925 0.973612 3.220892 35 H 2.847023 2.274184 6.228938 3.356780 4.117611 36 H 2.454660 7.224232 10.620521 6.052829 6.858021 37 H 4.432891 8.679620 11.347544 6.562186 7.241155 38 H 6.778533 10.754779 12.658126 7.960333 8.731944 39 H 7.115239 9.727507 9.768333 5.788614 7.436294 40 H 4.914439 7.362290 7.999734 3.634183 5.620853 41 H 6.572393 4.511607 2.587768 2.245301 3.715903 42 H 8.875014 4.501445 2.594881 5.985326 6.036825 43 H 7.357917 2.554777 4.505994 5.763648 5.389188 44 H 4.133680 2.331945 6.139285 3.359862 2.076000 45 H 3.537152 3.865297 6.737801 2.713086 2.044043 46 H 4.210392 4.653561 5.518577 2.610591 5.164415 47 H 3.469190 4.387642 6.610608 3.935679 5.954210 48 H 4.613224 3.478384 4.914695 3.343570 5.238622 6 7 8 9 10 6 N 0.000000 7 N 2.261688 0.000000 8 N 4.460226 6.420364 0.000000 9 N 9.116719 11.207019 7.625287 0.000000 10 C 1.319937 1.359450 5.744725 9.896084 0.000000 11 C 2.203769 1.320707 5.643249 11.272295 2.087453 12 C 2.435940 3.601448 3.344891 9.964698 3.472891 13 C 3.302792 4.373176 2.957499 9.972418 4.272827 14 C 4.627872 5.867214 2.474998 10.038586 5.724021 15 C 5.746685 6.875620 3.182876 10.375970 6.758167 16 C 4.746683 6.430612 1.302574 8.885705 6.005558 17 C 6.066601 8.062024 2.305051 7.760401 7.384894 18 C 5.263854 7.371557 1.379586 6.862633 6.569334 19 C 8.192744 10.340233 6.483000 1.159677 9.057683 20 C 5.627245 7.855626 2.463291 5.387973 6.854225 21 C 6.510321 8.763832 3.726278 4.831142 7.699461 22 C 7.218685 9.473761 4.871060 3.508443 8.300284 23 C 7.145859 9.356643 5.080088 2.595359 8.131116 24 C 6.347921 8.508067 4.247535 3.510080 7.330336 25 C 5.537733 7.718493 2.868329 4.832890 6.651519 26 C 4.004215 4.280435 4.423070 11.315730 4.599659 27 C 4.347333 4.330553 5.191437 11.492918 4.675852 28 C 5.411944 4.865427 6.542607 12.808448 5.492085 29 C 6.105502 5.331187 7.211537 13.891317 6.172706 30 C 5.867154 5.286662 6.683519 13.754339 6.114966 31 C 4.884874 4.780734 5.352299 12.531530 5.377629 32 H 2.098939 2.151004 6.375997 9.609165 1.080713 33 H 3.231879 2.148054 6.120433 12.211213 3.147153 34 H 3.246845 4.988136 1.937949 8.134217 4.363275 35 H 5.105831 6.106490 3.316790 10.932344 6.143082 36 H 6.937065 8.959785 3.347600 7.717507 8.244567 37 H 6.873897 9.084604 4.065400 5.634803 8.089656 38 H 8.036509 10.276290 5.828196 3.489799 9.088257 39 H 6.611644 8.655148 4.887847 3.492788 7.470411 40 H 5.151807 7.215392 2.524558 5.646816 6.235609 41 H 4.136868 4.399782 4.942392 10.693335 4.476080 42 H 7.042278 6.039002 8.286387 14.894357 6.981838 43 H 6.665592 5.968228 7.441405 14.662627 6.889730 44 H 3.260256 3.972149 4.039428 10.879263 4.124455 45 H 2.515535 4.194328 2.734931 9.116976 3.750638 46 H 5.640215 6.899274 3.003177 9.652969 6.634507 47 H 6.653040 7.873729 3.486242 10.574241 7.728514 48 H 6.077311 6.861580 4.185597 11.333147 6.940609 11 12 13 14 15 11 C 0.000000 12 C 2.523598 0.000000 13 C 3.342397 1.553606 0.000000 14 C 4.761273 2.549937 1.564007 0.000000 15 C 5.837092 3.921449 2.559828 1.535486 0.000000 16 C 5.440878 2.967434 2.521413 1.506388 2.487621 17 C 7.217598 4.773420 4.810855 3.917158 4.684985 18 C 6.661454 4.354034 4.257721 3.669298 4.360516 19 C 10.317917 8.893532 8.893383 8.911178 9.277940 20 C 7.362334 5.317747 5.263319 4.932006 5.495787 21 C 8.331489 6.337534 6.493793 6.138102 6.787808 22 C 9.200946 7.409741 7.556416 7.334723 7.903008 23 C 9.203005 7.604229 7.591244 7.529424 7.943200 24 C 8.334436 6.780043 6.572983 6.590070 6.879446 25 C 7.371208 5.594200 5.324867 5.230483 5.568434 26 C 3.217845 2.512137 1.526231 2.538050 3.004344 27 C 3.596447 3.566513 2.532755 3.629404 3.683202 28 C 4.231183 4.701377 3.806307 4.779480 4.687026 29 C 4.541441 5.062948 4.350551 5.133910 5.128777 30 C 4.241974 4.382679 3.848992 4.427827 4.661893 31 C 3.585267 3.107752 2.563068 3.125063 3.627257 32 H 3.130847 4.459198 5.201379 6.632815 7.612411 33 H 1.080521 2.856850 3.532165 4.814659 5.835241 34 H 4.351377 2.648828 1.924627 2.495918 3.085098 35 H 4.880034 2.752037 2.166739 1.092270 2.154945 36 H 8.142181 5.731527 5.869878 4.953901 5.684970 37 H 8.570849 6.485757 6.781991 6.303556 7.067807 38 H 10.029355 8.262242 8.512929 8.264440 8.883807 39 H 8.586664 7.243722 6.918155 7.065630 7.216644 40 H 6.837190 5.127886 4.621262 4.608414 4.789274 41 H 3.894987 3.805300 2.724315 3.871289 3.833717 42 H 5.365060 6.107419 5.433387 6.185782 6.097075 43 H 4.901344 5.065766 4.698204 5.102218 5.375178 44 H 2.739491 1.090530 2.189900 2.811130 4.229447 45 H 3.310242 1.090396 2.180607 2.759687 4.196317 46 H 6.013984 4.218105 2.779566 2.168793 1.091944 47 H 6.795786 4.716569 3.511109 2.172216 1.092442 48 H 5.800297 4.242834 2.824179 2.173772 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431677 0.000000 18 C 2.226565 1.365957 0.000000 19 C 7.735586 6.614170 5.702961 0.000000 20 C 3.596493 2.537582 1.474751 4.228297 0.000000 21 C 4.717103 3.035070 2.503611 3.719880 1.400045 22 C 5.973028 4.411818 3.775553 2.453654 2.420805 23 C 6.316801 5.203115 4.267288 1.435682 2.792616 24 C 5.538079 4.939021 3.764648 2.454362 2.420719 25 C 4.155342 3.756403 2.486702 3.720899 1.399618 26 C 3.866616 6.243169 5.750376 10.265600 6.752715 27 C 4.883031 7.242777 6.558785 10.508382 7.369656 28 C 6.138826 8.536386 7.912810 11.845061 8.751337 29 C 6.585629 8.990839 8.553196 12.888437 9.542924 30 C 5.873533 8.211997 7.955629 12.700170 9.081678 31 C 4.526827 6.846000 6.598025 11.456145 7.748384 32 H 6.799410 7.999500 7.095880 8.865924 7.171079 33 H 5.699279 7.612422 7.191550 11.226043 8.044330 34 H 2.462829 4.205507 3.185649 7.077240 3.780399 35 H 2.119929 4.266253 4.328792 9.791514 5.699099 36 H 3.490196 1.079735 2.208308 6.610824 2.939422 37 H 4.822932 2.753736 2.728957 4.585117 2.160748 38 H 6.860131 5.077861 4.649071 2.674414 3.403829 39 H 6.179624 5.875517 4.633393 2.675660 3.403787 40 H 3.777242 4.022364 2.685841 4.594617 2.150436 41 H 4.905390 7.146766 6.288542 9.751876 6.912494 42 H 7.651001 10.058752 9.631186 13.907534 10.615013 43 H 6.516507 8.769572 8.653873 13.590492 9.854917 44 H 3.359627 5.098056 4.953443 9.791682 6.061461 45 H 2.575754 3.926590 3.505941 8.032731 4.421762 46 H 2.772008 4.808355 4.204424 8.592019 5.104622 47 H 2.697926 4.502080 4.416760 9.466716 5.610980 48 H 3.440278 5.717076 5.413328 10.251268 6.539437 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407736 1.399502 0.000000 24 C 2.788413 2.425793 1.398937 0.000000 25 C 2.413837 2.788729 2.407920 1.386169 0.000000 26 C 8.008433 9.046056 9.003616 7.910576 6.707431 27 C 8.683915 9.587510 9.346244 8.140890 7.064406 28 C 10.067137 10.971038 10.707349 9.482053 8.429734 29 C 10.821013 11.824581 11.687964 10.518302 9.384566 30 C 10.294473 11.398372 11.424189 10.348606 9.125554 31 C 8.937492 10.065633 10.151232 9.126008 7.870761 32 H 7.926077 8.358193 8.084119 7.337612 6.850956 33 H 9.043306 9.999727 10.059047 9.171459 8.125271 34 H 5.098526 5.984141 5.823885 4.714464 3.533723 35 H 6.793302 8.061642 8.386648 7.535237 6.162725 36 H 2.942279 4.261416 5.271855 5.280260 4.280336 37 H 1.084485 2.133646 3.385890 3.872649 3.401368 38 H 2.147255 1.083894 2.156817 3.407372 3.872594 39 H 3.872387 3.407500 2.156282 1.083983 2.147812 40 H 3.395011 3.872285 3.391192 2.142878 1.083572 41 H 8.245518 9.034212 8.660966 7.402898 6.428194 42 H 11.899138 12.891627 12.727150 11.537929 10.426018 43 H 11.020499 12.176559 12.285906 11.256830 10.001092 44 H 6.998777 8.151415 8.472432 7.719799 6.495296 45 H 5.340181 6.428939 6.726061 6.025168 4.851214 46 H 6.463430 7.450221 7.320549 6.160315 4.929023 47 H 6.816589 7.973449 8.115907 7.142730 5.826787 48 H 7.844955 8.947046 8.939353 7.825702 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405881 1.385411 0.000000 29 C 2.824749 2.428690 1.385059 0.000000 30 C 2.442841 2.786048 2.381195 1.390391 0.000000 31 C 1.394812 2.379014 2.720878 2.393840 1.384229 32 H 5.572030 5.508255 6.292386 7.062287 7.113189 33 H 3.039509 3.518959 3.893968 3.886014 3.446440 34 H 3.197165 3.608552 4.993096 5.876744 5.635449 35 H 2.757165 4.038929 4.997566 5.054014 4.097933 36 H 7.296658 8.317848 9.606348 10.030261 9.206838 37 H 8.305465 9.121494 10.490088 11.129382 10.478558 38 H 10.017277 10.603456 11.987767 12.811082 12.339158 39 H 8.138770 8.184917 9.473405 10.602637 10.574406 40 H 5.902915 6.145234 7.489027 8.492965 8.325007 41 H 2.145678 1.081631 2.146285 3.402935 3.867574 42 H 3.907721 3.404374 2.147165 1.083165 2.162539 43 H 3.409882 3.868969 3.377852 2.162527 1.083421 44 H 2.748520 3.987377 4.922128 4.980660 4.053015 45 H 3.461178 4.469690 5.690340 6.120417 5.429071 46 H 3.332291 3.678808 4.772530 5.478576 5.250822 47 H 4.011248 4.743893 5.668820 5.992872 5.429067 48 H 2.669333 3.205951 3.958314 4.273969 3.879691 31 32 33 34 35 31 C 0.000000 32 H 6.416206 0.000000 33 H 2.987845 4.161760 0.000000 34 H 4.435524 4.998818 4.917427 0.000000 35 H 2.822284 7.125935 4.728067 3.497548 0.000000 36 H 7.843319 8.811455 8.542882 5.245268 5.211433 37 H 9.099713 8.383166 9.217421 5.628679 6.805549 38 H 10.991937 9.103425 10.832970 7.004724 8.928751 39 H 9.427924 7.387164 9.448923 5.000035 8.073178 40 H 7.127980 6.500884 7.550043 2.758785 5.623637 41 H 3.366852 5.163946 4.095371 3.167706 4.521634 42 H 3.386800 7.823125 4.648133 6.929958 6.061572 43 H 2.135388 7.906827 3.971031 6.557119 4.570462 44 H 2.817021 5.159674 2.705685 3.630564 2.567549 45 H 4.112042 4.598726 3.800770 2.535921 3.068352 46 H 4.260251 7.381231 6.168709 2.655981 3.061221 47 H 4.435340 8.581441 6.759799 3.899532 2.514238 48 H 3.079839 7.835838 5.637758 3.749910 2.474132 36 37 38 39 40 36 H 0.000000 37 H 2.336529 0.000000 38 H 4.727024 2.458310 0.000000 39 H 6.290762 4.956585 4.301982 0.000000 40 H 4.746316 4.297242 4.956158 2.472964 0.000000 41 H 8.222489 8.794684 10.072453 7.344386 5.464320 42 H 11.094259 12.212479 13.882580 11.581645 9.514783 43 H 9.715192 11.120715 13.085475 11.535174 9.242252 44 H 5.988383 7.001296 8.947912 8.244563 6.076675 45 H 4.832345 5.444263 7.241181 6.600420 4.559974 46 H 5.819382 6.901116 8.477550 6.381437 4.041030 47 H 5.394198 7.007707 8.907875 7.553580 5.155406 48 H 6.714950 8.126444 9.937850 8.087069 5.700822 41 42 43 44 45 41 H 0.000000 42 H 4.287613 0.000000 43 H 4.950574 2.519453 0.000000 44 H 4.469824 5.977429 4.533079 0.000000 45 H 4.538944 7.175491 6.084793 1.772508 0.000000 46 H 3.518108 6.438948 6.085551 4.762055 4.407763 47 H 4.912431 6.912911 6.009976 4.911785 4.850890 48 H 3.563346 5.175686 4.578501 4.426001 4.754399 46 47 48 46 H 0.000000 47 H 1.776233 0.000000 48 H 1.774209 1.771496 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321934 0.0729806 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5452029412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5027494785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000152 -0.000011 0.000036 Rot= 1.000000 0.000000 -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 1.21D-14 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2209 1158. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000003321 0.000000887 -0.000000376 2 9 0.000001422 -0.000000419 -0.000003163 3 9 0.000002691 -0.000000932 -0.000002944 4 8 0.000004313 -0.000002257 -0.000002448 5 7 0.000001721 0.000013943 -0.000011276 6 7 0.000007684 -0.000001053 -0.000001853 7 7 0.000000349 -0.000007432 -0.000004126 8 7 -0.000005093 0.000005866 -0.000004306 9 7 -0.000003205 0.000001715 -0.000006691 10 6 0.000009217 -0.000001722 0.000012060 11 6 -0.000015102 -0.000003057 -0.000000914 12 6 -0.000007035 -0.000008067 0.000001414 13 6 -0.000009035 0.000006121 -0.000004571 14 6 0.000002259 0.000005447 0.000001603 15 6 -0.000004353 0.000003074 0.000002172 16 6 0.000005988 -0.000002998 0.000006433 17 6 -0.000003212 0.000003261 -0.000000829 18 6 0.000004405 -0.000000757 -0.000004844 19 6 0.000010856 -0.000012027 0.000011393 20 6 0.000001505 -0.000000001 -0.000003361 21 6 -0.000000297 -0.000003461 0.000000352 22 6 -0.000002236 0.000000986 -0.000000360 23 6 -0.000007819 0.000002377 -0.000009187 24 6 -0.000003041 -0.000001838 -0.000003556 25 6 0.000001450 0.000000545 -0.000000738 26 6 0.000002776 -0.000000108 0.000002447 27 6 0.000000092 -0.000000921 -0.000000222 28 6 -0.000009000 0.000002986 0.000005720 29 6 0.000003313 -0.000000748 -0.000002926 30 6 -0.000000028 0.000000580 0.000004587 31 6 -0.000001616 0.000004850 0.000002029 32 1 0.000005317 0.000000169 0.000001869 33 1 0.000004625 -0.000000575 0.000004143 34 1 0.000001433 -0.000001150 0.000001122 35 1 -0.000000501 0.000001051 0.000001670 36 1 -0.000001926 0.000001023 0.000001167 37 1 0.000001130 -0.000000235 0.000002438 38 1 0.000001319 -0.000001057 0.000001411 39 1 0.000000780 -0.000003046 -0.000001659 40 1 0.000000086 -0.000002176 0.000000497 41 1 -0.000000350 -0.000000914 0.000000181 42 1 -0.000001878 0.000001117 0.000001342 43 1 -0.000000478 0.000002361 0.000000463 44 1 0.000006598 -0.000000234 0.000002183 45 1 -0.000000048 -0.000000964 0.000002176 46 1 -0.000000163 -0.000000758 -0.000000579 47 1 -0.000000135 0.000001256 -0.000000291 48 1 -0.000001457 -0.000000709 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015102 RMS 0.000004264 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 0.000002519 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 4.11D-09 DEPred=-6.50D-11 R=-6.32D+01 Trust test=-6.32D+01 RLast= 6.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00241 0.00318 0.00390 0.00545 Eigenvalues --- 0.00702 0.00744 0.00754 0.01272 0.01409 Eigenvalues --- 0.01516 0.01806 0.01874 0.01955 0.01998 Eigenvalues --- 0.02059 0.02128 0.02150 0.02156 0.02166 Eigenvalues --- 0.02192 0.02200 0.02221 0.02235 0.02239 Eigenvalues --- 0.02254 0.02330 0.02342 0.02420 0.02504 Eigenvalues --- 0.02627 0.02988 0.03365 0.04360 0.04617 Eigenvalues --- 0.04668 0.04997 0.05226 0.05325 0.05514 Eigenvalues --- 0.05590 0.05650 0.06133 0.06635 0.06907 Eigenvalues --- 0.07785 0.08130 0.08297 0.08930 0.11436 Eigenvalues --- 0.12196 0.13895 0.14001 0.14851 0.15305 Eigenvalues --- 0.15365 0.15580 0.15797 0.15851 0.15948 Eigenvalues --- 0.15983 0.16018 0.16027 0.16583 0.17259 Eigenvalues --- 0.18053 0.18814 0.19629 0.20382 0.20628 Eigenvalues --- 0.21491 0.21719 0.21947 0.22261 0.22775 Eigenvalues --- 0.23095 0.23292 0.23743 0.24447 0.24577 Eigenvalues --- 0.24965 0.25162 0.25815 0.26158 0.27496 Eigenvalues --- 0.28916 0.28983 0.30093 0.30250 0.31145 Eigenvalues --- 0.31710 0.32510 0.33606 0.34115 0.34388 Eigenvalues --- 0.34608 0.34778 0.34959 0.35275 0.35409 Eigenvalues --- 0.35483 0.35503 0.35541 0.35577 0.35636 Eigenvalues --- 0.35776 0.36113 0.36335 0.36576 0.36988 Eigenvalues --- 0.37759 0.38195 0.38830 0.40784 0.40900 Eigenvalues --- 0.42616 0.42763 0.43518 0.43917 0.44975 Eigenvalues --- 0.45940 0.46363 0.46897 0.47407 0.47681 Eigenvalues --- 0.48200 0.48758 0.49630 0.49804 0.50420 Eigenvalues --- 0.52138 0.52619 0.53012 0.55130 0.59320 Eigenvalues --- 0.60024 0.65751 1.27887 Eigenvalue 1 is 3.53D-07 Eigenvector: D65 D67 D63 D66 D68 1 -0.40092 -0.39240 -0.37763 -0.28621 -0.27769 D64 D73 D75 D74 D76 1 -0.26292 0.23740 0.23396 0.22688 0.22344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-2.86284568D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00544 0.05393 0.03844 -0.00142 0.90361 Iteration 1 RMS(Cart)= 0.00014422 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 3.27676 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56102 0.00000 -0.00001 0.00000 -0.00001 2.56101 R4 2.53954 0.00000 0.00001 0.00000 0.00001 2.53955 R5 2.65226 0.00001 0.00003 0.00000 0.00003 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55524 0.00001 0.00002 0.00000 0.00002 2.55526 R8 2.54132 -0.00001 -0.00002 0.00000 -0.00002 2.54130 R9 2.73404 0.00001 0.00002 0.00000 0.00003 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56899 0.00001 0.00001 0.00000 0.00001 2.56900 R12 2.49578 0.00001 0.00001 0.00000 0.00001 2.49578 R13 2.46151 -0.00001 -0.00002 0.00000 -0.00002 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04225 0.00000 0.00001 0.00000 0.00001 2.04226 R17 2.04189 0.00000 -0.00001 0.00000 -0.00001 2.04188 R18 2.93589 0.00000 -0.00002 0.00000 -0.00002 2.93587 R19 2.06080 -0.00001 -0.00001 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95555 0.00000 -0.00002 0.00000 -0.00002 2.95553 R22 2.88416 0.00000 -0.00002 0.00000 -0.00002 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06347 0.00000 0.00001 0.00000 0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00001 0.00001 0.00000 0.00001 2.58130 R30 2.04040 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71305 0.00001 0.00003 0.00000 0.00003 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04826 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 -0.00001 0.00000 -0.00001 2.61738 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 -0.00001 0.00000 -0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A5 2.25743 0.00000 -0.00001 0.00000 -0.00001 2.25742 A6 1.78776 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78551 0.00001 0.00002 0.00000 0.00002 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00966 -0.00001 -0.00002 0.00000 -0.00002 2.00963 A10 2.12251 0.00001 0.00002 0.00000 0.00002 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 -0.00001 0.00000 -0.00001 1.92903 A13 2.14426 0.00000 0.00002 0.00000 0.00002 2.14428 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95461 0.00000 0.00001 0.00000 0.00001 1.95463 A16 1.90240 0.00000 -0.00004 0.00000 -0.00004 1.90236 A17 1.85872 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89765 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91447 0.00000 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0.00091 D123 -0.00870 0.00000 0.00002 0.00000 0.00002 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000721 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-4.233745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926247 6.673697 2 9 0 -2.014840 10.809359 2.836352 3 9 0 2.403558 9.481228 -0.007306 4 8 0 1.073323 8.394746 4.462050 5 7 0 1.118723 11.163837 5.087793 6 7 0 2.143232 10.900675 5.930135 7 7 0 2.713901 12.533206 4.472614 8 7 0 -0.509837 7.358283 6.485082 9 7 0 3.787388 4.284605 11.983377 10 6 0 3.070924 11.746349 5.522143 11 6 0 1.479637 12.132296 4.227384 12 6 0 -0.105600 10.394866 5.142200 13 6 0 -0.065298 9.168650 4.189081 14 6 0 -1.364275 8.316389 4.369071 15 6 0 -1.369609 7.100453 3.431418 16 6 0 -1.497269 7.857342 5.797629 17 6 0 -2.208353 7.236641 8.038633 18 6 0 -0.889750 7.008714 7.764426 19 6 0 2.997204 4.747599 11.271978 20 6 0 0.110850 6.432134 8.681622 21 6 0 -0.107484 6.402865 10.064232 22 6 0 0.833222 5.848428 10.917195 23 6 0 2.017877 5.319974 10.391898 24 6 0 2.251850 5.352245 9.013044 25 6 0 1.301859 5.905489 8.168712 26 6 0 0.057828 9.654019 2.747343 27 6 0 1.183261 9.331012 1.991464 28 6 0 1.306138 9.807518 0.696396 29 6 0 0.343036 10.607139 0.103589 30 6 0 -0.785389 10.935814 0.846437 31 6 0 -0.906453 10.458283 2.140032 32 1 0 4.037451 11.801964 6.002440 33 1 0 0.820431 12.508985 3.458576 34 1 0 0.916332 7.957464 5.317654 35 1 0 -2.220438 8.952048 4.132482 36 1 0 -2.756600 7.023070 8.943976 37 1 0 -1.010534 6.831356 10.484953 38 1 0 0.658938 5.831131 11.986849 39 1 0 3.171064 4.943630 8.609182 40 1 0 1.477160 5.927238 7.099636 41 1 0 1.959029 8.713492 2.423644 42 1 0 0.474329 10.962670 -0.911104 43 1 0 -1.570789 11.558095 0.434468 44 1 0 -0.944908 11.045779 4.894982 45 1 0 -0.214878 10.059255 6.173892 46 1 0 -0.487699 6.482564 3.612514 47 1 0 -2.263824 6.495545 3.598430 48 1 0 -1.361993 7.422319 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651713 4.243819 4.788018 0.000000 5 N 5.467710 3.874772 5.517428 2.839275 0.000000 6 N 5.980938 5.183569 6.110303 3.095102 1.352188 7 N 7.656838 5.292447 5.429601 4.451793 2.190482 8 N 2.553376 5.242918 7.426027 2.770074 4.368852 9 N 9.349629 12.645408 13.141399 8.990538 10.099242 10 C 7.258056 5.827213 6.012567 4.043198 2.083043 11 C 6.608451 3.987041 5.080786 3.766888 1.344796 12 C 4.095288 3.022240 5.800691 2.419285 1.446805 13 C 4.035218 2.884878 4.878793 1.403529 2.488044 14 C 2.848384 2.997893 5.891188 2.440629 3.845752 15 C 3.718434 3.811353 5.632912 2.950477 5.044449 16 C 1.733991 4.213247 7.179884 2.946272 4.275535 17 C 1.718385 6.313913 9.541752 4.990245 5.932939 18 C 2.539957 6.324290 8.795397 4.084167 5.335108 19 C 8.192655 11.533659 12.246710 7.961037 9.107191 20 C 3.986523 7.605646 9.489519 4.752156 6.026644 21 C 4.705035 8.677410 10.826705 6.061876 6.995383 22 C 6.079276 9.900622 11.619291 6.943362 7.894112 23 C 6.761466 10.172631 11.207508 6.746073 7.943094 24 C 6.292608 9.280962 9.921604 5.599757 7.103955 25 C 4.975591 7.967590 8.991491 4.470790 6.097198 26 C 5.263406 2.374592 3.622209 2.357376 2.980396 27 C 6.428858 3.623147 2.346651 2.644329 3.598704 28 C 7.598820 4.075781 1.343872 4.028682 4.599901 29 C 7.840698 3.615033 2.350686 4.942083 5.074829 30 C 6.919825 2.342499 3.607503 4.794215 4.654755 31 C 5.595998 1.355226 4.064711 3.683675 3.645332 32 H 8.055197 6.902145 6.646237 4.771582 3.124541 33 H 6.773020 3.363726 4.866820 4.242390 2.133717 34 H 4.137098 4.783507 5.734884 0.973611 3.220967 35 H 2.847014 2.274165 6.228901 3.356793 4.117600 36 H 2.454658 7.224213 10.620509 6.052888 6.858150 37 H 4.432946 8.679530 11.347482 6.562165 7.241096 38 H 6.778575 10.754693 12.658067 7.960303 8.731903 39 H 7.115233 9.727587 9.768456 5.788732 7.436616 40 H 4.914432 7.362388 7.999855 3.634356 5.621206 41 H 6.572387 4.511610 2.587768 2.245256 3.715911 42 H 8.874972 4.501432 2.594888 5.985300 6.036761 43 H 7.357880 2.554767 4.505993 5.763638 5.389096 44 H 4.133553 2.332081 6.139420 3.359861 2.075979 45 H 3.537291 3.865448 6.737769 2.713016 2.044066 46 H 4.210348 4.653573 5.518555 2.610544 5.164432 47 H 3.469084 4.387681 6.610604 3.935651 5.954223 48 H 4.613164 3.478444 4.914706 3.343572 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460413 6.420464 0.000000 9 N 9.116873 11.207291 7.625280 0.000000 10 C 1.319937 1.359457 5.744930 9.896388 0.000000 11 C 2.203772 1.320710 5.643263 11.272419 2.087475 12 C 2.435966 3.601449 3.344784 9.964555 3.472919 13 C 3.302844 4.373165 2.957476 9.972369 4.272876 14 C 4.627965 5.867180 2.474982 10.038555 5.724089 15 C 5.746767 6.875606 3.182853 10.375916 6.758240 16 C 4.746860 6.430656 1.302564 8.885693 6.005719 17 C 6.066894 8.062177 2.305054 7.760440 7.385185 18 C 5.264120 7.371726 1.379584 6.862648 6.569623 19 C 8.192978 10.340565 6.483007 1.159674 9.058064 20 C 5.627532 7.855872 2.463289 5.387987 6.854577 21 C 6.510513 8.763989 3.726262 4.831167 7.699719 22 C 7.218871 9.473956 4.871047 3.508474 8.300564 23 C 7.146136 9.356981 5.080084 2.595374 8.131526 24 C 6.348323 8.508537 4.247551 3.510073 7.330882 25 C 5.538142 7.718915 2.868355 4.832887 6.652034 26 C 4.004151 4.280304 4.423047 11.315678 4.599577 27 C 4.347242 4.330474 5.191420 11.492869 4.675769 28 C 5.411815 4.865284 6.542584 12.808400 5.491936 29 C 6.105367 5.330958 7.211512 13.891269 6.172511 30 C 5.867030 5.286384 6.683485 13.754284 6.114765 31 C 4.884790 4.780503 5.352267 12.531476 5.377482 32 H 2.098956 2.151016 6.376290 9.609622 1.080719 33 H 3.231883 2.148043 6.120382 12.211286 3.147164 34 H 3.246985 4.988263 1.938006 8.134170 4.363454 35 H 5.105910 6.106397 3.316771 10.932318 6.143109 36 H 6.937392 8.959970 3.347607 7.717573 8.244897 37 H 6.874006 9.084643 4.065380 5.634827 8.089804 38 H 8.036615 10.276401 5.828178 3.489836 9.088449 39 H 6.612118 8.655742 4.887881 3.492759 7.471065 40 H 5.152326 7.215927 2.524624 5.646798 6.236234 41 H 4.136807 4.399810 4.942385 10.693289 4.476072 42 H 7.042132 6.038765 8.286360 14.894313 6.981627 43 H 6.665472 5.967917 7.441369 14.662573 6.889512 44 H 3.260247 3.972118 4.039225 10.879038 4.124444 45 H 2.515569 4.194345 2.734793 9.116734 3.750674 46 H 5.640290 6.899296 3.003169 9.652914 6.634599 47 H 6.653131 7.873709 3.486194 10.574156 7.728592 48 H 6.077392 6.861568 4.185588 11.333101 6.940675 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342378 1.553597 0.000000 14 C 4.761204 2.549914 1.563998 0.000000 15 C 5.837055 3.921435 2.559828 1.535487 0.000000 16 C 5.440853 2.967383 2.521408 1.506383 2.487597 17 C 7.217641 4.773393 4.810862 3.917143 4.684920 18 C 6.661513 4.353962 4.257714 3.669281 4.360463 19 C 10.318094 8.893435 8.893370 8.911166 9.277897 20 C 7.362450 5.317670 5.263314 4.931989 5.495731 21 C 8.331515 6.337388 6.493746 6.138075 6.787770 22 C 9.201002 7.409592 7.556370 7.334695 7.902968 23 C 9.203188 7.604145 7.591235 7.529403 7.943139 24 C 8.334744 6.780047 6.573031 6.590068 6.879371 25 C 7.371486 5.594213 5.324922 5.230485 5.568360 26 C 3.217751 2.512151 1.526222 2.538038 3.004369 27 C 3.596438 3.566522 2.532742 3.629382 3.683206 28 C 4.231142 4.701399 3.806289 4.779447 4.687021 29 C 4.541326 5.062996 4.350544 5.133885 5.128785 30 C 4.241782 4.382729 3.848983 4.427804 4.661913 31 C 3.585078 3.107796 2.563064 3.125048 3.627287 32 H 3.130872 4.459239 5.201457 6.632932 7.612533 33 H 1.080514 2.856855 3.532137 4.814541 5.835172 34 H 4.351463 2.648785 1.924641 2.495958 3.085106 35 H 4.879912 2.752053 2.166737 1.092269 2.154949 36 H 8.142244 5.731519 5.869893 4.953887 5.684895 37 H 8.570770 6.485563 6.781918 6.303528 7.067794 38 H 10.029334 8.262047 8.512857 8.264408 8.883782 39 H 8.587084 7.243788 6.918245 7.065645 7.216567 40 H 6.837587 5.128000 4.621391 4.608447 4.789192 41 H 3.895063 3.805293 2.724304 3.871269 3.833710 42 H 5.364953 6.107471 5.433378 6.185751 6.097074 43 H 4.901124 5.065829 4.698199 5.102196 5.375198 44 H 2.739457 1.090525 2.189892 2.811054 4.229420 45 H 3.310253 1.090397 2.180602 2.759724 4.196318 46 H 6.013979 4.218062 2.779552 2.168796 1.091947 47 H 6.795737 4.716551 3.511107 2.172221 1.092441 48 H 5.800287 4.242882 2.824219 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596482 2.537591 1.474752 4.228314 0.000000 21 C 4.717086 3.035108 2.503618 3.719898 1.400049 22 C 5.973012 4.411851 3.775560 2.453674 2.420810 23 C 6.316787 5.203123 4.267288 1.435700 2.792614 24 C 5.538077 4.939011 3.764649 2.454370 2.420719 25 C 4.155343 3.756391 2.486705 3.720909 1.399619 26 C 3.866604 6.243160 5.750362 10.265588 6.752706 27 C 4.883015 7.242768 6.558775 10.508377 7.369652 28 C 6.138800 8.536364 7.912792 11.845059 8.751330 29 C 6.585605 8.990815 8.553177 12.888433 9.542915 30 C 5.873506 8.211967 7.955600 12.700154 9.081658 31 C 4.526806 6.845978 6.598000 11.456128 7.748367 32 H 6.799641 7.999896 7.096277 8.866465 7.171561 33 H 5.699183 7.612363 7.191525 11.226161 8.044367 34 H 2.462899 4.205588 3.185711 7.077233 3.780439 35 H 2.119922 4.266238 4.328775 9.791506 5.699084 36 H 3.490189 1.079737 2.208319 6.610871 2.939440 37 H 4.822920 2.753817 2.728977 4.585130 2.160760 38 H 6.860116 5.077915 4.649085 2.674428 3.403840 39 H 6.179634 5.875504 4.633400 2.675656 3.403792 40 H 3.777268 4.022345 2.685852 4.594618 2.150443 41 H 4.905381 7.146766 6.288542 9.751878 6.912500 42 H 7.650971 10.058721 9.631163 13.907533 10.615002 43 H 6.516477 8.769537 8.653841 13.590476 9.854894 44 H 3.359466 5.097879 4.953246 9.791496 6.061270 45 H 2.575757 3.926621 3.505860 8.032536 4.421631 46 H 2.771999 4.808307 4.204385 8.591976 5.104573 47 H 2.697883 4.501966 4.416666 9.466629 5.610877 48 H 3.440268 5.717019 5.413289 10.251236 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008383 9.046007 9.003608 7.910626 6.707483 27 C 8.683873 9.587471 9.346245 8.140949 7.064464 28 C 10.067092 10.970997 10.707352 9.482113 8.429789 29 C 10.820965 11.824537 11.687964 10.518358 9.384618 30 C 10.294413 11.398314 11.424176 10.348649 9.125595 31 C 8.937433 10.065576 10.151217 9.126050 7.870803 32 H 7.926470 8.358618 8.084690 7.338323 6.851614 33 H 9.043253 9.999709 10.059160 9.171695 8.125472 34 H 5.098528 5.984129 5.823891 4.714518 3.533803 35 H 6.793274 8.061615 8.386630 7.535239 6.162730 36 H 2.942353 4.261478 5.271873 5.280246 4.280317 37 H 1.084486 2.133639 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142869 1.083571 41 H 8.245487 9.034182 8.660975 7.402966 6.428262 42 H 11.899089 12.891584 12.727152 11.537987 10.426070 43 H 11.020436 12.176499 12.285890 11.256869 10.001129 44 H 6.998506 8.151151 8.472251 7.719717 6.495218 45 H 5.339988 6.428725 6.725887 6.025071 4.851141 46 H 6.463404 7.450190 7.320490 6.160233 4.928942 47 H 6.816523 7.973379 8.115795 7.142582 5.826640 48 H 7.844925 8.947015 8.939307 7.825649 6.543504 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571959 5.508170 6.292216 7.062064 7.112972 33 H 3.039448 3.519030 3.894030 3.885983 3.446273 34 H 3.197159 3.608521 4.993062 5.876726 5.635442 35 H 2.757149 4.038903 4.997525 5.053978 4.097900 36 H 7.296654 8.317843 9.606329 10.030240 9.206811 37 H 8.305386 9.121424 10.490012 11.129304 10.478466 38 H 10.017199 10.603386 11.987696 12.811007 12.339070 39 H 8.138867 8.185027 9.473518 10.602744 10.574498 40 H 5.903038 6.145362 7.489146 8.493078 8.325111 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987474 4.922258 4.980828 4.053178 45 H 3.461189 4.469657 5.690327 6.120459 5.429145 46 H 3.332303 3.678799 4.772516 5.478575 5.250832 47 H 4.011281 4.743902 5.668827 5.992898 5.429109 48 H 2.669409 3.205993 3.958341 4.274011 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987652 4.161771 0.000000 34 H 4.435529 4.999050 4.917490 0.000000 35 H 2.822261 7.126005 4.727878 3.497593 0.000000 36 H 7.843301 8.811900 8.542834 5.245354 5.211420 37 H 9.099623 8.383438 9.217260 5.628669 6.805519 38 H 10.991851 9.103755 10.832878 7.004692 8.928718 39 H 9.428014 7.387995 9.449275 5.000117 8.073200 40 H 7.128089 6.501641 7.550364 2.758950 5.623675 41 H 3.366856 5.163940 4.095516 3.167662 4.521612 42 H 3.386797 7.822873 4.648116 6.929939 6.061528 43 H 2.135387 7.906589 3.970813 6.557120 4.570430 44 H 2.817158 5.159669 2.705671 3.630504 2.567507 45 H 4.112119 4.598775 3.800787 2.535806 3.068474 46 H 4.260269 7.381378 6.168683 2.655962 3.061226 47 H 4.435388 8.581574 6.759707 3.899529 2.514259 48 H 3.079920 7.835938 5.637730 3.749935 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336688 0.000000 38 H 4.727123 2.458308 0.000000 39 H 6.290736 4.956590 4.301984 0.000000 40 H 4.746279 4.297258 4.956165 2.472958 0.000000 41 H 8.222494 8.794626 10.072394 7.344506 5.464459 42 H 11.094230 12.212399 13.882505 11.581756 9.514894 43 H 9.715159 11.120620 13.085385 11.535262 9.242349 44 H 5.988219 7.000961 8.947595 8.244558 6.076708 45 H 4.832404 5.444047 7.240929 6.600368 4.559996 46 H 5.819325 6.901118 8.477537 6.381345 4.040926 47 H 5.394068 7.007689 8.907836 7.553415 5.155228 48 H 6.714880 8.126434 9.937831 8.087017 5.700771 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977606 4.533253 0.000000 45 H 4.538867 7.175537 6.084900 1.772508 0.000000 46 H 3.518086 6.438941 6.085562 4.762006 4.407699 47 H 4.912422 6.912928 6.010022 4.911742 4.850898 48 H 3.563370 5.175712 4.578558 4.426069 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5417003007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4992466820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000107 0.000017 -0.000036 Rot= 1.000000 -0.000001 0.000002 -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 6.55D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3136 1659. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000116 0.000001190 0.000000674 2 9 0.000000297 0.000001556 0.000001149 3 9 -0.000001038 0.000000063 -0.000000374 4 8 -0.000000369 0.000000080 -0.000000320 5 7 0.000001191 -0.000000966 0.000000305 6 7 0.000000868 -0.000000533 -0.000000286 7 7 0.000001911 -0.000000778 0.000000380 8 7 -0.000000225 -0.000000049 0.000000275 9 7 -0.000000063 -0.000002803 -0.000001786 10 6 0.000001917 -0.000001246 -0.000000224 11 6 0.000001161 -0.000000368 0.000000494 12 6 0.000000669 0.000000424 0.000000669 13 6 0.000000168 0.000000303 0.000000214 14 6 -0.000000490 0.000000965 0.000000300 15 6 -0.000001136 0.000001119 0.000000128 16 6 -0.000000322 0.000001158 0.000000375 17 6 0.000000184 0.000000732 0.000000561 18 6 -0.000000060 0.000000174 -0.000000118 19 6 -0.000000659 -0.000002426 -0.000001541 20 6 -0.000000127 -0.000000617 -0.000000316 21 6 0.000000224 -0.000000551 -0.000000230 22 6 0.000000418 -0.000001430 -0.000000518 23 6 0.000000091 -0.000001705 -0.000001028 24 6 -0.000000325 -0.000001611 -0.000001025 25 6 -0.000000638 -0.000001007 -0.000000827 26 6 -0.000000256 0.000000740 0.000000301 27 6 -0.000000641 0.000000353 -0.000000085 28 6 -0.000000671 0.000000462 -0.000000099 29 6 -0.000000537 0.000000974 0.000000495 30 6 -0.000000175 0.000001448 0.000000643 31 6 0.000000139 0.000001233 0.000000755 32 1 0.000001644 -0.000001860 -0.000000412 33 1 0.000001212 0.000000073 0.000000521 34 1 -0.000000369 -0.000000463 -0.000000103 35 1 -0.000000094 0.000001525 0.000000765 36 1 0.000000265 0.000000799 0.000000584 37 1 0.000000548 -0.000000354 -0.000000049 38 1 0.000000492 -0.000001433 -0.000000700 39 1 -0.000000871 -0.000001856 -0.000001461 40 1 -0.000000785 -0.000000795 -0.000000830 41 1 -0.000000733 -0.000000177 -0.000000467 42 1 -0.000000591 0.000001181 0.000000392 43 1 0.000000088 0.000001864 0.000001094 44 1 0.000001067 0.000000706 0.000000839 45 1 0.000000932 0.000000152 0.000000360 46 1 -0.000001507 0.000000736 -0.000000159 47 1 -0.000001520 0.000001587 0.000000363 48 1 -0.000001397 0.000001429 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002803 RMS 0.000000903 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 0.000000407 RMS 0.000000084 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -3.96D-09 DEPred=-4.23D-09 R= 9.34D-01 Trust test= 9.34D-01 RLast= 6.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00015 0.00080 0.00199 0.00258 Eigenvalues --- 0.00469 0.00676 0.00853 0.00958 0.01128 Eigenvalues --- 0.01355 0.01515 0.01638 0.01833 0.01869 Eigenvalues --- 0.01951 0.02068 0.02114 0.02132 0.02151 Eigenvalues --- 0.02157 0.02185 0.02188 0.02220 0.02243 Eigenvalues --- 0.02246 0.02251 0.02254 0.02340 0.02448 Eigenvalues --- 0.02565 0.02714 0.02742 0.03400 0.03655 Eigenvalues --- 0.04311 0.04585 0.04759 0.05022 0.05167 Eigenvalues --- 0.05424 0.05530 0.05852 0.06287 0.06743 Eigenvalues --- 0.07103 0.07540 0.07850 0.08573 0.10393 Eigenvalues --- 0.10745 0.12187 0.13115 0.14247 0.14588 Eigenvalues --- 0.15258 0.15451 0.15614 0.15713 0.15893 Eigenvalues --- 0.15927 0.15953 0.16024 0.16102 0.16269 Eigenvalues --- 0.16883 0.17638 0.18254 0.19743 0.20272 Eigenvalues --- 0.20794 0.21583 0.21817 0.21952 0.22657 Eigenvalues --- 0.23097 0.23286 0.23819 0.24131 0.24899 Eigenvalues --- 0.24943 0.24978 0.25576 0.26194 0.27183 Eigenvalues --- 0.27958 0.28454 0.29359 0.30422 0.31328 Eigenvalues --- 0.31585 0.31961 0.32593 0.34011 0.34359 Eigenvalues --- 0.34591 0.34703 0.34947 0.35165 0.35369 Eigenvalues --- 0.35386 0.35425 0.35544 0.35590 0.35634 Eigenvalues --- 0.35814 0.35950 0.36101 0.36401 0.37217 Eigenvalues --- 0.37739 0.38416 0.39050 0.39833 0.41113 Eigenvalues --- 0.41887 0.42737 0.43284 0.44503 0.45243 Eigenvalues --- 0.45668 0.46057 0.46632 0.47335 0.47552 Eigenvalues --- 0.47914 0.48011 0.49577 0.49896 0.50758 Eigenvalues --- 0.52147 0.52468 0.53757 0.55077 0.58836 Eigenvalues --- 0.61590 0.65255 1.18813 Eigenvalue 1 is 1.30D-07 Eigenvector: D17 D14 D19 D18 D7 1 0.31496 0.26788 0.26401 0.25668 -0.24882 D6 D5 D16 D15 D53 1 -0.23551 -0.23349 0.21693 0.20959 0.19131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-4.02777348D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16733 0.00622 0.71958 0.06838 0.03850 Iteration 1 RMS(Cart)= 0.00021618 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 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00002 0.00002 3.24730 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00001 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 -0.00001 -0.00001 2.49431 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00001 0.00001 2.06056 R21 2.95553 0.00000 0.00000 0.00005 0.00005 2.95557 R22 2.88414 0.00000 0.00000 0.00003 0.00003 2.88417 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64569 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00001 0.00001 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 -0.00001 -0.00001 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61738 0.00000 0.00000 0.00001 0.00001 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00003 0.00003 1.86270 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00002 0.00002 2.11100 A5 2.25742 0.00000 0.00000 -0.00002 -0.00002 2.25739 A6 1.78776 0.00000 0.00000 -0.00002 -0.00002 1.78775 A7 1.78552 0.00000 0.00000 -0.00001 -0.00001 1.78551 A8 1.95816 0.00000 0.00000 0.00003 0.00003 1.95818 A9 2.00963 0.00000 0.00000 0.00002 0.00002 2.00966 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 -0.00002 -0.00002 2.15098 A12 1.92903 0.00000 0.00000 0.00001 0.00001 1.92903 A13 2.14428 0.00000 0.00000 0.00001 0.00001 2.14429 A14 2.20986 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95463 0.00000 0.00000 0.00002 0.00002 1.95464 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 -0.00007 -0.00007 1.93042 A19 1.91785 0.00000 0.00000 0.00005 0.00005 1.91791 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91445 0.00000 0.00000 0.00002 0.00002 1.91448 A22 1.92937 0.00000 0.00000 0.00001 0.00001 1.92938 A23 1.86882 0.00000 0.00000 0.00001 0.00002 1.86883 A24 1.91553 0.00000 0.00000 -0.00002 -0.00002 1.91551 A25 1.90776 0.00000 0.00000 0.00001 0.00000 1.90776 A26 1.92731 0.00000 0.00000 -0.00004 -0.00004 1.92728 A27 1.94349 0.00000 0.00000 0.00001 0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00002 0.00002 1.92681 A29 1.88490 0.00000 0.00000 0.00003 0.00002 1.88492 A30 1.91504 0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90271 0.00000 0.00000 -0.00003 -0.00003 1.90268 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A33 1.92199 0.00000 0.00000 0.00001 0.00001 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00002 0.00002 1.92855 A36 1.89908 0.00000 0.00000 -0.00001 -0.00001 1.89907 A37 1.89609 0.00000 0.00000 -0.00001 -0.00001 1.89608 A38 1.89121 0.00000 0.00000 -0.00001 -0.00001 1.89121 A39 1.98459 0.00000 0.00000 -0.00002 -0.00002 1.98457 A40 2.14496 0.00000 0.00000 0.00008 0.00008 2.14503 A41 2.15356 0.00000 0.00000 -0.00006 -0.00006 2.15350 A42 1.92600 0.00000 0.00000 0.00001 0.00001 1.92601 A43 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A44 2.24653 0.00000 0.00000 -0.00002 -0.00002 2.24651 A45 1.99293 0.00000 0.00000 -0.00002 -0.00002 1.99291 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00002 0.00002 2.20852 A48 2.11361 0.00000 0.00000 0.00001 0.00001 2.11362 A49 2.09042 0.00000 0.00000 0.00000 -0.00001 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07914 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10647 A52 2.09984 0.00000 0.00000 0.00001 0.00001 2.09985 A53 2.07672 0.00000 0.00000 -0.00001 -0.00001 2.07671 A54 2.08832 0.00000 0.00000 0.00001 0.00001 2.08832 A55 2.09986 0.00000 0.00000 -0.00001 -0.00001 2.09985 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00001 0.00001 2.09193 A58 2.09360 0.00000 0.00000 0.00001 0.00001 2.09361 A59 2.09766 0.00000 0.00000 -0.00002 -0.00002 2.09764 A60 2.08858 0.00000 0.00000 0.00001 0.00001 2.08859 A61 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09221 A66 2.09877 0.00000 0.00000 0.00002 0.00002 2.09879 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13992 A68 2.04403 0.00000 0.00000 -0.00001 -0.00001 2.04402 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00001 0.00001 2.06965 A73 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07587 A74 2.13766 0.00000 0.00000 0.00001 0.00001 2.13766 A75 2.06252 0.00000 0.00000 -0.00001 -0.00001 2.06251 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00001 0.00001 2.11916 A78 2.08142 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0.00000 0.00002 -0.00005 -0.00003 0.30826 D68 -2.84807 0.00000 0.00002 -0.00017 -0.00015 -2.84822 D69 -0.01462 0.00000 0.00000 0.00003 0.00003 -0.01458 D70 3.13813 0.00000 0.00000 0.00002 0.00002 3.13815 D71 3.10378 0.00000 0.00000 -0.00003 -0.00002 3.10376 D72 -0.02666 0.00000 0.00000 -0.00004 -0.00004 -0.02669 D73 2.83222 0.00000 -0.00001 0.00000 -0.00001 2.83221 D74 -0.30758 0.00000 -0.00002 0.00000 -0.00001 -0.30759 D75 -0.32103 0.00000 -0.00002 0.00001 0.00000 -0.32103 D76 2.82235 0.00000 -0.00002 0.00001 0.00000 2.82235 D77 3.13161 0.00000 0.00000 0.00001 0.00001 3.13161 D78 -0.02914 0.00000 0.00000 -0.00002 -0.00002 -0.02917 D79 -0.01177 0.00000 0.00000 0.00001 0.00001 -0.01176 D80 3.11067 0.00000 0.00000 -0.00002 -0.00002 3.11065 D81 -3.13523 0.00000 0.00000 0.00001 0.00001 -3.13523 D82 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D83 0.00812 0.00000 0.00000 0.00001 0.00001 0.00812 D84 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13946 D85 0.00727 0.00000 0.00000 -0.00002 -0.00001 0.00726 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00001 0.00001 -3.11540 D88 0.01636 0.00000 0.00000 0.00002 0.00002 0.01638 D89 3.13873 0.00000 0.00000 0.00004 0.00004 3.13877 D90 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D91 0.00693 0.00000 0.00000 0.00004 0.00003 0.00696 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13084 D93 3.14086 0.00000 0.00000 -0.00003 -0.00003 3.14083 D94 0.00208 0.00000 0.00000 -0.00002 -0.00002 0.00206 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D99 3.13872 0.00000 0.00000 -0.00002 -0.00002 3.13871 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00001 0.00001 -3.10885 D102 0.02627 0.00000 0.00000 -0.00001 -0.00001 0.02626 D103 0.00142 0.00000 0.00000 0.00004 0.00004 0.00147 D104 3.13655 0.00000 0.00000 0.00002 0.00002 3.13657 D105 -0.02330 0.00000 0.00000 -0.00007 -0.00008 -0.02337 D106 3.10759 0.00000 0.00000 -0.00003 -0.00003 3.10755 D107 -3.13278 0.00000 0.00000 -0.00011 -0.00011 -3.13289 D108 -0.00190 0.00000 0.00000 -0.00006 -0.00006 -0.00196 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00003 0.00002 0.00463 D112 -3.13509 0.00000 0.00000 0.00003 0.00003 -3.13506 D113 -3.14070 0.00000 0.00000 -0.00003 -0.00003 -3.14073 D114 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D115 -0.00101 0.00000 0.00000 -0.00003 -0.00003 -0.00105 D116 3.13970 0.00000 0.00000 -0.00001 -0.00001 3.13969 D117 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D118 3.14121 0.00000 0.00000 0.00003 0.00003 3.14124 D119 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D121 3.13198 0.00000 0.00000 0.00008 0.00008 3.13206 D122 0.00091 0.00000 0.00000 0.00003 0.00003 0.00095 D123 -0.00868 0.00000 0.00000 0.00006 0.00006 -0.00862 D124 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001172 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-9.985215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992125 7.926398 6.673822 2 9 0 -2.014947 10.808964 2.836200 3 9 0 2.403787 9.481331 -0.007157 4 8 0 1.073380 8.394791 4.462227 5 7 0 1.118696 11.164040 5.087738 6 7 0 2.143203 10.901142 5.930164 7 7 0 2.713760 12.533437 4.472319 8 7 0 -0.509927 7.358286 6.485141 9 7 0 3.787349 4.284131 11.983151 10 6 0 3.070815 11.746822 5.522015 11 6 0 1.479542 12.132363 4.227146 12 6 0 -0.105560 10.394974 5.142229 13 6 0 -0.065218 9.168706 4.189183 14 6 0 -1.364250 8.316479 4.369163 15 6 0 -1.369608 7.100509 3.431554 16 6 0 -1.497329 7.857472 5.797726 17 6 0 -2.208372 7.236766 8.038747 18 6 0 -0.889799 7.008734 7.764496 19 6 0 2.997178 4.747285 11.271833 20 6 0 0.110807 6.432081 8.681640 21 6 0 -0.107446 6.402825 10.064255 22 6 0 0.833272 5.848326 10.917165 23 6 0 2.017858 5.319773 10.391807 24 6 0 2.251741 5.352029 9.012936 25 6 0 1.301748 5.905348 8.168660 26 6 0 0.057929 9.653994 2.747403 27 6 0 1.183432 9.331073 1.991581 28 6 0 1.306305 9.807531 0.696495 29 6 0 0.343143 10.607022 0.103604 30 6 0 -0.785361 10.935576 0.846383 31 6 0 -0.906433 10.458079 2.139988 32 1 0 4.037349 11.802584 6.002277 33 1 0 0.820342 12.508826 3.458222 34 1 0 0.916287 7.957374 5.317745 35 1 0 -2.220400 8.952133 4.132514 36 1 0 -2.756593 7.023208 8.944107 37 1 0 -1.010425 6.831398 10.485040 38 1 0 0.659044 5.831052 11.986831 39 1 0 3.170897 4.943332 8.609020 40 1 0 1.476984 5.927078 7.099573 41 1 0 1.959258 8.713679 2.423827 42 1 0 0.474445 10.962525 -0.911096 43 1 0 -1.570835 11.557727 0.434355 44 1 0 -0.944933 11.045782 4.894935 45 1 0 -0.214816 10.059475 6.173963 46 1 0 -0.487758 6.482554 3.612720 47 1 0 -2.263878 6.495669 3.598531 48 1 0 -1.361901 7.422321 2.387778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898102 0.000000 3 F 8.727495 5.419640 0.000000 4 O 4.651760 4.243813 4.788104 0.000000 5 N 5.467800 3.874948 5.517329 2.839376 0.000000 6 N 5.981113 5.183755 6.110283 3.095344 1.352188 7 N 7.656927 5.292576 5.429286 4.451892 2.190483 8 N 2.553362 5.242807 7.426101 2.770087 4.369086 9 N 9.349671 12.645426 13.141256 8.990409 10.099583 10 C 7.258205 5.827363 6.012414 4.043391 2.083027 11 C 6.608492 3.987176 5.080505 3.766919 1.344796 12 C 4.095351 3.022402 5.800667 2.419304 1.446802 13 C 4.035287 2.884866 4.878831 1.403532 2.488054 14 C 2.848437 2.997643 5.891278 2.440662 3.845774 15 C 3.718462 3.810977 5.633076 2.950532 5.044491 16 C 1.733987 4.213060 7.179993 2.946322 4.275636 17 C 1.718395 6.313835 9.541837 4.990232 5.933071 18 C 2.539970 6.324224 8.795455 4.084141 5.335322 19 C 8.192693 11.533657 12.246588 7.960907 9.107496 20 C 3.986540 7.605597 9.489514 4.752076 6.026891 21 C 4.705070 8.677407 10.826672 6.061766 6.995593 22 C 6.079309 9.900620 11.619211 6.943225 7.894334 23 C 6.761496 10.172607 11.207407 6.745940 7.943369 24 C 6.292612 9.280886 9.921509 5.599634 7.104256 25 C 4.975593 7.967499 8.991447 4.470696 6.097494 26 C 5.263477 2.374585 3.622218 2.357404 2.980374 27 C 6.428978 3.623143 2.346657 2.644395 3.598631 28 C 7.598921 4.075772 1.343875 4.028749 4.599818 29 C 7.840760 3.615031 2.350681 4.942145 5.074775 30 C 6.919827 2.342495 3.607496 4.794250 4.654753 31 C 5.595995 1.355224 4.064706 3.683695 3.645375 32 H 8.055389 6.902290 6.646055 4.771784 3.124525 33 H 6.773008 3.363823 4.866403 4.242327 2.133726 34 H 4.137099 4.783488 5.734953 0.973613 3.221270 35 H 2.847093 2.273865 6.228967 3.356832 4.117590 36 H 2.454673 7.224161 10.620594 6.052865 6.858275 37 H 4.433006 8.679565 11.347475 6.562067 7.241258 38 H 6.778611 10.754714 12.657978 7.960157 8.732098 39 H 7.115230 9.727490 9.768336 5.788613 7.436946 40 H 4.914415 7.362251 7.999831 3.634295 5.621532 41 H 6.572554 4.511604 2.587775 2.245338 3.715808 42 H 8.875030 4.501431 2.594880 5.985363 6.036694 43 H 7.357824 2.554749 4.505994 5.763661 5.389113 44 H 4.133519 2.332253 6.139377 3.359848 2.075988 45 H 3.537417 3.865601 6.737773 2.713054 2.044066 46 H 4.210331 4.653290 5.518805 2.610644 5.164560 47 H 3.469113 4.387212 6.610768 3.935724 5.954262 48 H 4.613231 3.478060 4.914839 3.343595 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261689 0.000000 8 N 4.460821 6.420732 0.000000 9 N 9.117384 11.207865 7.625295 0.000000 10 C 1.319934 1.359453 5.745309 9.897043 0.000000 11 C 2.203775 1.320706 5.643433 11.272814 2.087457 12 C 2.435976 3.601439 3.344906 9.964706 3.472908 13 C 3.302949 4.373134 2.957500 9.972326 4.272918 14 C 4.628113 5.867158 2.474947 10.038507 5.724170 15 C 5.746973 6.875594 3.182749 10.375741 6.758373 16 C 4.747098 6.430756 1.302569 8.885722 6.005914 17 C 6.067123 8.062352 2.305033 7.760480 7.385416 18 C 5.264476 7.372002 1.379579 6.862669 6.569982 19 C 8.193452 10.341078 6.483020 1.159679 9.058662 20 C 5.627944 7.856227 2.463286 5.388007 6.855024 21 C 6.510835 8.764323 3.726253 4.831196 7.700103 22 C 7.219214 9.474333 4.871038 3.508504 8.300994 23 C 7.146583 9.357434 5.080087 2.595386 8.132070 24 C 6.348852 8.509013 4.247544 3.510081 7.331494 25 C 5.538670 7.719344 2.868350 4.832897 6.652604 26 C 4.004212 4.280182 4.423055 11.315611 4.599552 27 C 4.347265 4.330254 5.191476 11.492757 4.675685 28 C 5.411809 4.865012 6.542623 12.808283 5.491811 29 C 6.105369 5.330720 7.211520 13.891189 6.172400 30 C 5.867070 5.286249 6.683447 13.754236 6.114716 31 C 4.884877 4.780447 5.352222 12.531443 5.377497 32 H 2.098950 2.151001 6.376728 9.610437 1.080717 33 H 3.231889 2.148029 6.120450 12.211599 3.147145 34 H 3.247483 4.988587 1.937990 8.134086 4.363901 35 H 5.105997 6.106319 3.316763 10.932327 6.143123 36 H 6.937594 8.960149 3.347581 7.717610 8.245115 37 H 6.874233 9.084911 4.065379 5.634851 8.090089 38 H 8.036899 10.276756 5.828167 3.489881 9.088829 39 H 6.612709 8.656267 4.887876 3.492752 7.471753 40 H 5.152928 7.216374 2.524619 5.646804 6.236859 41 H 4.136814 4.399562 4.942492 10.693151 4.475967 42 H 7.042114 6.038498 8.286365 14.894223 6.981488 43 H 6.665516 5.967824 7.441293 14.662538 6.889482 44 H 3.260246 3.972123 4.039258 10.879210 4.124430 45 H 2.515570 4.194358 2.735021 9.116939 3.750673 46 H 5.640605 6.899407 3.003031 9.652653 6.634860 47 H 6.653350 7.873692 3.486111 10.574029 7.728735 48 H 6.077537 6.861475 4.185492 11.332881 6.940730 11 12 13 14 15 11 C 0.000000 12 C 2.523578 0.000000 13 C 3.342303 1.553595 0.000000 14 C 4.761123 2.549916 1.564023 0.000000 15 C 5.836966 3.921444 2.559858 1.535487 0.000000 16 C 5.440880 2.967426 2.521445 1.506384 2.487585 17 C 7.217748 4.773460 4.810888 3.917164 4.684904 18 C 6.661696 4.354072 4.257731 3.669276 4.360393 19 C 10.318440 8.893561 8.893321 8.911120 9.277740 20 C 7.362688 5.317779 5.263295 4.931958 5.495619 21 C 8.331745 6.337476 6.493716 6.138054 6.787676 22 C 9.201258 7.409677 7.556319 7.334659 7.902849 23 C 9.203490 7.604252 7.591182 7.529353 7.942989 24 C 8.335047 6.780158 6.572969 6.589992 6.879185 25 C 7.371761 5.594331 5.324879 5.230418 5.568189 26 C 3.217598 2.512164 1.526237 2.538040 3.004365 27 C 3.596201 3.566506 2.532774 3.629459 3.683333 28 C 4.230881 4.701383 3.806316 4.779497 4.687112 29 C 4.541109 5.063007 4.350571 5.133884 5.128781 30 C 4.241656 4.382770 3.848994 4.427726 4.661780 31 C 3.585015 3.107865 2.563070 3.124942 3.627113 32 H 3.130850 4.459231 5.201508 6.633043 7.612707 33 H 1.080515 2.856841 3.531986 4.814357 5.834936 34 H 4.351689 2.648937 1.924663 2.495919 3.085004 35 H 4.879794 2.752065 2.166777 1.092269 2.154925 36 H 8.142359 5.731584 5.869919 4.953916 5.684887 37 H 8.570963 6.485637 6.781905 6.303540 7.067751 38 H 10.029578 8.262117 8.512802 8.264377 8.883677 39 H 8.587413 7.243908 6.918178 7.065555 7.216353 40 H 6.837865 5.128132 4.621353 4.608360 4.788987 41 H 3.894803 3.805251 2.724341 3.871408 3.833951 42 H 5.364725 6.107476 5.433403 6.185749 6.097073 43 H 4.901048 5.065876 4.698196 5.102066 5.374987 44 H 2.739468 1.090528 2.189839 2.810935 4.229304 45 H 3.310258 1.090400 2.180642 2.759808 4.196407 46 H 6.013995 4.218116 2.779616 2.168807 1.091948 47 H 6.795636 4.716558 3.511140 2.172223 1.092443 48 H 5.800136 4.242884 2.824236 2.173801 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.226574 1.365961 0.000000 19 C 7.735612 6.614236 5.702995 0.000000 20 C 3.596498 2.537601 1.474752 4.228330 0.000000 21 C 4.717101 3.035133 2.503617 3.719912 1.400041 22 C 5.973024 4.411877 3.775559 2.453685 2.420805 23 C 6.316806 5.203151 4.267297 1.435708 2.792623 24 C 5.538081 4.939017 3.764645 2.454385 2.420717 25 C 4.155351 3.756394 2.486702 3.720924 1.399621 26 C 3.866626 6.243192 5.750375 10.265519 6.752680 27 C 4.883105 7.242836 6.558817 10.508276 7.369638 28 C 6.138864 8.536420 7.912823 11.844953 8.751310 29 C 6.585620 8.990848 8.553192 12.888358 9.542894 30 C 5.873451 8.211959 7.955582 12.700101 9.081622 31 C 4.526739 6.845967 6.597980 11.456088 7.748332 32 H 6.799883 8.000184 7.096704 8.867211 7.172101 33 H 5.699121 7.612420 7.191634 11.226427 8.044524 34 H 2.462905 4.205547 3.185664 7.077143 3.780358 35 H 2.119917 4.266296 4.328809 9.791514 5.699099 36 H 3.490193 1.079735 2.208305 6.610901 2.939439 37 H 4.822947 2.753861 2.728985 4.585134 2.160756 38 H 6.860126 5.077940 4.649082 2.674443 3.403834 39 H 6.179637 5.875507 4.633395 2.675666 3.403791 40 H 3.777269 4.022335 2.685845 4.594633 2.150442 41 H 4.905535 7.146869 6.288617 9.751757 6.912502 42 H 7.650983 10.058752 9.631174 13.907450 10.614977 43 H 6.516368 8.769489 8.653792 13.590431 9.854841 44 H 3.359388 5.097885 4.953299 9.791636 6.061349 45 H 2.575890 3.926751 3.506054 8.032717 4.421816 46 H 2.771982 4.808229 4.204253 8.591737 5.104388 47 H 2.697882 4.501980 4.416627 9.466526 5.610808 48 H 3.440268 5.717027 5.413227 10.251040 6.539277 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407739 1.399505 0.000000 24 C 2.788406 2.425789 1.398938 0.000000 25 C 2.413834 2.788728 2.407924 1.386164 0.000000 26 C 8.008357 9.045954 9.003539 7.910539 6.707418 27 C 8.683839 9.587398 9.346154 8.140854 7.064410 28 C 10.067057 10.970924 10.707257 9.482012 8.429727 29 C 10.820946 11.824488 11.687891 10.518265 9.384550 30 C 10.294395 11.398279 11.424116 10.348555 9.125512 31 C 8.937420 10.065547 10.151167 9.125965 7.870724 32 H 7.926941 8.359153 8.085367 7.339083 6.852307 33 H 9.043435 9.999913 10.059381 9.171887 8.125632 34 H 5.098432 5.984019 5.823788 4.714415 3.533710 35 H 6.793313 8.061639 8.386633 7.535205 6.162702 36 H 2.942378 4.261506 5.271898 5.280245 4.280311 37 H 1.084485 2.133631 3.385883 3.872642 3.401372 38 H 2.147261 1.083899 2.156822 3.407374 3.872598 39 H 3.872384 3.407497 2.156278 1.083987 2.147815 40 H 3.395010 3.872283 3.391190 2.142869 1.083571 41 H 8.245450 9.034096 8.660874 7.402878 6.428230 42 H 11.899067 12.891530 12.727074 11.537888 10.425998 43 H 11.020413 12.176465 12.285832 11.256769 10.001030 44 H 6.998592 8.151246 8.472361 7.719811 6.495299 45 H 5.340130 6.428859 6.726055 6.025257 4.851345 46 H 6.463227 7.449985 7.320259 6.159974 4.928700 47 H 6.816481 7.973318 8.115701 7.142444 5.826512 48 H 7.844829 8.946882 8.939126 7.825423 6.543304 26 27 28 29 30 26 C 0.000000 27 C 1.393664 0.000000 28 C 2.405876 1.385409 0.000000 29 C 2.824762 2.428701 1.385059 0.000000 30 C 2.442841 2.786047 2.381181 1.390392 0.000000 31 C 1.394812 2.379013 2.720864 2.393843 1.384225 32 H 5.571932 5.508076 6.292071 7.061932 7.112910 33 H 3.039178 3.518663 3.893622 3.885620 3.446027 34 H 3.197179 3.608570 4.993110 5.876767 5.635457 35 H 2.757159 4.038967 4.997558 5.053961 4.097810 36 H 7.296691 8.317911 9.606388 10.030283 9.206819 37 H 8.305387 9.121416 10.490006 11.129317 10.478485 38 H 10.017148 10.603308 11.987619 12.810963 12.339046 39 H 8.138763 8.184912 9.473393 10.602626 10.574380 40 H 5.902966 6.145318 7.489089 8.493000 8.325002 41 H 2.145681 1.081628 2.146284 3.402942 3.867570 42 H 3.907730 3.404384 2.147173 1.083162 2.162538 43 H 3.409878 3.868970 3.377846 2.162533 1.083424 44 H 2.748582 3.987434 4.922219 4.980814 4.053195 45 H 3.461231 4.469674 5.690338 6.120489 5.429198 46 H 3.332354 3.678998 4.772683 5.478643 5.250772 47 H 4.011263 4.744022 5.668902 5.992854 5.428914 48 H 2.669385 3.206092 3.958408 4.273985 3.879596 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987483 4.161746 0.000000 34 H 4.435535 4.999525 4.917595 0.000000 35 H 2.822152 7.126044 4.727668 3.497588 0.000000 36 H 7.843306 8.812176 8.542915 5.245304 5.211494 37 H 9.099644 8.383787 9.217433 5.628586 6.805596 38 H 10.991834 9.104231 10.833091 7.004579 8.928753 39 H 9.427907 7.388856 9.449472 5.000021 8.073145 40 H 7.127982 6.502392 7.550498 2.758876 5.623615 41 H 3.366851 5.163826 4.095149 3.167735 4.521727 42 H 3.386799 7.822705 4.647756 6.929979 6.061507 43 H 2.135379 7.906545 3.970654 6.557120 4.570278 44 H 2.817199 5.159660 2.705706 3.630588 2.567385 45 H 4.112198 4.598784 3.800806 2.536006 3.068564 46 H 4.260168 7.381687 6.168545 2.655851 3.061218 47 H 4.435166 8.581772 6.759450 3.899452 2.514209 48 H 3.079721 7.836021 5.637426 3.749817 2.474156 36 37 38 39 40 36 H 0.000000 37 H 2.336743 0.000000 38 H 4.727154 2.458291 0.000000 39 H 6.290731 4.956581 4.301983 0.000000 40 H 4.746259 4.297253 4.956161 2.472959 0.000000 41 H 8.222590 8.794609 10.072295 7.344399 5.464461 42 H 11.094271 12.212411 13.882457 11.581629 9.514811 43 H 9.715130 11.120635 13.085369 11.535138 9.242216 44 H 5.988238 7.001042 8.947688 8.244657 6.076778 45 H 4.832519 5.444158 7.241037 6.600565 4.560223 46 H 5.819244 6.900989 8.477343 6.381063 4.040657 47 H 5.394094 7.007701 8.907792 7.553246 5.155060 48 H 6.714901 8.126400 9.937715 8.086748 5.700529 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950573 2.519460 0.000000 44 H 4.469833 5.977589 4.533279 0.000000 45 H 4.538863 7.175559 6.084953 1.772508 0.000000 46 H 3.518419 6.439013 6.085429 4.761946 4.407814 47 H 4.912675 6.912883 6.009722 4.911599 4.851002 48 H 3.563567 5.175691 4.578330 4.425965 4.754533 46 47 48 46 H 0.000000 47 H 1.776225 0.000000 48 H 1.774196 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321844 0.0729790 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 3126.5309167161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4884629409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000007 0.000062 -0.000084 Rot= 1.000000 -0.000003 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 8.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3669 3385. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3670 3471. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 5 cycles NFock= 5 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 0.000001129 0.000007458 0.000005488 2 9 0.000001454 0.000009598 0.000001855 3 9 -0.000001857 -0.000000059 0.000002120 4 8 -0.000001471 0.000002450 -0.000004845 5 7 -0.000003735 0.000001192 -0.000003299 6 7 -0.000001006 -0.000001544 -0.000004944 7 7 0.000001804 -0.000002037 0.000002928 8 7 0.000007272 0.000007915 -0.000002200 9 7 -0.000006879 0.000003983 -0.000006886 10 6 0.000015877 -0.000002447 0.000002591 11 6 -0.000002454 0.000000848 -0.000004801 12 6 -0.000006641 0.000001469 -0.000002880 13 6 -0.000008343 -0.000011251 -0.000000276 14 6 -0.000004551 0.000001995 0.000001208 15 6 0.000000706 -0.000002270 -0.000001380 16 6 0.000013079 -0.000013345 0.000002449 17 6 -0.000003483 -0.000003492 -0.000000876 18 6 -0.000002760 0.000003774 -0.000005391 19 6 0.000002476 -0.000008143 -0.000001836 20 6 0.000000858 -0.000001194 -0.000005763 21 6 0.000000323 0.000001665 0.000005225 22 6 0.000002577 -0.000003254 0.000003219 23 6 -0.000002327 -0.000000241 0.000001886 24 6 0.000005650 -0.000004539 -0.000000317 25 6 -0.000003282 -0.000001014 -0.000000945 26 6 0.000001892 -0.000003810 0.000002562 27 6 -0.000003821 0.000004456 0.000004689 28 6 0.000000759 0.000001765 -0.000003946 29 6 -0.000000367 -0.000001449 0.000005029 30 6 -0.000002302 0.000002848 -0.000001036 31 6 -0.000000750 -0.000001114 0.000001703 32 1 0.000001783 -0.000000100 0.000003058 33 1 -0.000000259 -0.000000568 0.000002592 34 1 -0.000003127 0.000003689 0.000000806 35 1 0.000004033 0.000002498 0.000002064 36 1 -0.000002568 0.000001570 0.000001347 37 1 -0.000001222 -0.000000560 -0.000000630 38 1 0.000000915 -0.000001639 -0.000002387 39 1 -0.000001747 -0.000001148 -0.000001588 40 1 -0.000000165 -0.000000798 -0.000000590 41 1 0.000001054 -0.000002458 0.000000951 42 1 -0.000000523 0.000001467 -0.000000422 43 1 0.000001134 0.000001244 0.000000356 44 1 0.000003063 0.000003844 0.000003715 45 1 0.000001242 -0.000003980 -0.000003374 46 1 -0.000001337 0.000001194 0.000000547 47 1 -0.000000296 0.000002816 0.000000806 48 1 -0.000001804 0.000002719 0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015877 RMS 0.000003848 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 0.000012678 RMS 0.000003179 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 8.94D-09 DEPred=-9.99D-11 R=-8.95D+01 Trust test=-8.95D+01 RLast= 8.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00061 0.00180 0.00285 0.00371 Eigenvalues --- 0.00376 0.00578 0.00684 0.00867 0.01242 Eigenvalues --- 0.01482 0.01643 0.01749 0.01812 0.01869 Eigenvalues --- 0.01923 0.02067 0.02101 0.02139 0.02150 Eigenvalues --- 0.02158 0.02189 0.02199 0.02223 0.02234 Eigenvalues --- 0.02245 0.02258 0.02345 0.02373 0.02398 Eigenvalues --- 0.02520 0.02720 0.02861 0.03462 0.03861 Eigenvalues --- 0.04375 0.04557 0.04853 0.05273 0.05325 Eigenvalues --- 0.05490 0.05564 0.05626 0.06392 0.06548 Eigenvalues --- 0.06926 0.07406 0.08096 0.08538 0.09707 Eigenvalues --- 0.11526 0.12739 0.13760 0.14357 0.15034 Eigenvalues --- 0.15223 0.15390 0.15686 0.15769 0.15866 Eigenvalues --- 0.15917 0.16008 0.16032 0.16150 0.16753 Eigenvalues --- 0.17220 0.17865 0.19129 0.19388 0.19903 Eigenvalues --- 0.20808 0.21380 0.21649 0.21927 0.22384 Eigenvalues --- 0.22746 0.23185 0.23543 0.24411 0.24584 Eigenvalues --- 0.24854 0.24983 0.25644 0.25910 0.27253 Eigenvalues --- 0.28231 0.28593 0.29438 0.29519 0.30954 Eigenvalues --- 0.31800 0.32413 0.32675 0.34098 0.34203 Eigenvalues --- 0.34471 0.34615 0.34867 0.34951 0.35303 Eigenvalues --- 0.35339 0.35437 0.35502 0.35562 0.35587 Eigenvalues --- 0.35624 0.35894 0.36048 0.36433 0.36580 Eigenvalues --- 0.37330 0.37811 0.38554 0.39831 0.40896 Eigenvalues --- 0.41667 0.42195 0.42994 0.44001 0.44979 Eigenvalues --- 0.45096 0.45979 0.46451 0.46897 0.47355 Eigenvalues --- 0.48020 0.48397 0.49069 0.50026 0.50218 Eigenvalues --- 0.51995 0.52584 0.52755 0.55223 0.59190 Eigenvalues --- 0.60913 0.65949 1.24187 Eigenvalue 1 is 1.31D-07 Eigenvector: D73 D75 D74 D65 D76 1 -0.32890 -0.31095 -0.29805 0.28586 -0.28011 D63 D67 D66 D64 D68 1 0.26691 0.26327 0.26091 0.24197 0.23833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-5.28922917D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00610 0.61900 0.00227 0.34807 0.02456 Iteration 1 RMS(Cart)= 0.00022974 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 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24730 -0.00001 -0.00002 0.00000 -0.00002 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 -0.00001 2.53955 R5 2.65229 -0.00001 -0.00001 0.00000 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73406 R10 2.49431 0.00000 0.00001 0.00000 0.00001 2.49432 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49577 0.00001 0.00001 0.00000 0.00001 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00001 0.00000 0.00001 2.60704 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00001 2.93588 R19 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R20 2.06056 0.00000 -0.00001 0.00000 -0.00001 2.06055 R21 2.95557 -0.00001 -0.00005 0.00000 -0.00005 2.95553 R22 2.88417 -0.00001 -0.00003 0.00000 -0.00003 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 -0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04040 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 -0.00001 -0.00001 0.00000 -0.00001 2.71308 R33 2.64569 0.00001 0.00001 0.00000 0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 -0.00001 0.00000 -0.00001 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 -0.00001 -0.00001 0.00000 -0.00001 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61738 0.00000 -0.00001 0.00000 -0.00001 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04738 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86270 -0.00001 -0.00003 0.00000 -0.00003 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11100 0.00000 -0.00002 0.00000 -0.00001 2.11098 A5 2.25739 0.00001 0.00002 0.00000 0.00002 2.25741 A6 1.78775 0.00001 0.00002 0.00000 0.00002 1.78776 A7 1.78551 0.00001 0.00001 0.00000 0.00002 1.78553 A8 1.95818 -0.00001 -0.00003 0.00000 -0.00003 1.95816 A9 2.00966 -0.00001 -0.00002 0.00000 -0.00002 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15098 0.00001 0.00002 0.00000 0.00002 2.15100 A12 1.92903 0.00000 -0.00001 0.00000 -0.00001 1.92903 A13 2.14429 0.00000 -0.00001 0.00000 -0.00001 2.14428 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20986 A15 1.95464 0.00000 -0.00002 0.00000 -0.00002 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93042 0.00001 0.00007 0.00000 0.00007 1.93049 A19 1.91791 -0.00001 -0.00005 0.00000 -0.00005 1.91786 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91448 0.00000 -0.00002 0.00000 -0.00002 1.91446 A22 1.92938 0.00000 -0.00001 0.00000 -0.00001 1.92937 A23 1.86883 0.00000 -0.00002 0.00000 -0.00001 1.86882 A24 1.91551 0.00000 0.00002 0.00000 0.00002 1.91553 A25 1.90776 0.00000 0.00000 0.00000 -0.00001 1.90775 A26 1.92728 0.00001 0.00004 0.00000 0.00003 1.92731 A27 1.94350 0.00000 -0.00001 0.00000 -0.00001 1.94350 A28 1.92681 -0.00001 -0.00002 0.00000 -0.00002 1.92679 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91503 0.00000 0.00001 0.00000 0.00001 1.91504 A31 1.90268 0.00000 0.00003 0.00000 0.00003 1.90271 A32 1.88972 0.00000 0.00001 0.00000 0.00001 1.88973 A33 1.92200 0.00000 -0.00001 0.00000 -0.00001 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92855 0.00000 -0.00002 0.00000 -0.00002 1.92853 A36 1.89907 0.00000 0.00001 0.00000 0.00001 1.89908 A37 1.89608 0.00000 0.00001 0.00000 0.00001 1.89609 A38 1.89121 0.00000 0.00001 0.00000 0.00001 1.89121 A39 1.98457 0.00001 0.00002 0.00000 0.00002 1.98459 A40 2.14503 -0.00001 -0.00008 0.00000 -0.00007 2.14496 A41 2.15350 0.00001 0.00006 0.00000 0.00006 2.15355 A42 1.92601 0.00000 -0.00001 0.00000 -0.00001 1.92600 A43 2.11043 0.00000 -0.00001 0.00000 -0.00001 2.11042 A44 2.24651 0.00000 0.00002 0.00000 0.00002 2.24653 A45 1.99291 0.00001 0.00002 0.00000 0.00002 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20852 -0.00001 -0.00002 0.00000 -0.00002 2.20850 A48 2.11362 0.00000 -0.00001 0.00000 -0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07914 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10647 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07671 0.00000 0.00001 0.00000 0.00001 2.07672 A54 2.08832 0.00000 -0.00001 0.00000 -0.00001 2.08832 A55 2.09985 0.00000 0.00001 0.00000 0.00001 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 -0.00001 0.00000 -0.00001 2.09193 A58 2.09361 0.00000 -0.00001 0.00000 -0.00001 2.09360 A59 2.09764 0.00000 0.00002 0.00000 0.00002 2.09766 A60 2.08859 0.00000 -0.00001 0.00000 -0.00001 2.08858 A61 2.09480 0.00000 0.00001 0.00000 0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09879 -0.00001 -0.00002 0.00000 -0.00002 2.09877 A67 2.13992 0.00001 0.00001 0.00000 0.00001 2.13994 A68 2.04402 0.00000 0.00001 0.00000 0.00001 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06965 0.00000 -0.00001 0.00000 0.00000 2.06964 A73 2.07587 0.00000 0.00001 0.00000 0.00001 2.07589 A74 2.13766 0.00000 -0.00001 0.00000 -0.00001 2.13766 A75 2.06251 0.00000 0.00001 0.00000 0.00001 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11916 0.00000 -0.00001 0.00000 -0.00001 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11878 0.00000 -0.00001 0.00000 -0.00001 2.11877 A80 2.08298 0.00000 0.00001 0.00000 0.00001 2.08300 A81 2.08411 0.00001 0.00001 0.00000 0.00001 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14762 0.00000 -0.00001 0.00000 -0.00001 2.14761 A84 3.14096 0.00000 -0.00003 -0.00001 -0.00004 3.14092 A85 3.14266 0.00000 -0.00007 -0.00001 -0.00008 3.14257 D1 0.00008 0.00000 -0.00009 -0.00001 -0.00010 -0.00002 D2 3.12809 0.00000 0.00002 -0.00002 0.00000 3.12809 D3 0.00812 0.00000 0.00007 0.00001 0.00008 0.00820 D4 -3.11232 0.00000 0.00001 0.00001 0.00002 -3.11230 D5 1.24853 0.00000 -0.00023 0.00001 -0.00022 1.24831 D6 -0.86611 0.00000 -0.00022 0.00001 -0.00022 -0.86633 D7 -2.96629 -0.00001 -0.00025 0.00001 -0.00024 -2.96653 D8 0.00555 0.00000 0.00001 0.00000 0.00001 0.00555 D9 3.08550 0.00000 0.00002 0.00002 0.00004 3.08554 D10 -0.00682 0.00000 -0.00001 0.00000 -0.00001 -0.00683 D11 3.14107 0.00000 0.00003 -0.00001 0.00002 3.14110 D12 -3.08006 0.00000 -0.00002 -0.00002 -0.00004 -3.08010 D13 0.06784 0.00000 0.00002 -0.00003 -0.00001 0.06783 D14 -1.59148 0.00001 0.00015 -0.00002 0.00013 -1.59134 D15 2.54993 0.00000 0.00008 -0.00002 0.00007 2.55000 D16 0.50552 0.00000 0.00008 -0.00002 0.00006 0.50558 D17 1.47501 0.00001 0.00017 0.00000 0.00017 1.47518 D18 -0.66677 0.00000 0.00010 0.00001 0.00010 -0.66667 D19 -2.71118 0.00000 0.00009 0.00001 0.00010 -2.71108 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13209 0.00000 -0.00007 0.00001 -0.00007 3.13202 D22 -0.00121 0.00000 0.00000 0.00000 -0.00001 -0.00121 D23 -3.13586 0.00000 0.00007 -0.00001 0.00007 -3.13580 D24 0.00476 0.00000 0.00001 0.00000 0.00001 0.00477 D25 3.13975 0.00000 -0.00003 0.00001 -0.00003 3.13973 D26 -0.00828 0.00000 0.00009 0.00000 0.00009 -0.00819 D27 -3.13622 0.00000 -0.00002 0.00001 0.00000 -3.13622 D28 0.01495 0.00000 -0.00003 0.00001 -0.00003 0.01492 D29 -3.13691 0.00000 -0.00005 0.00000 -0.00005 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-0.03087 0.00000 0.00013 0.00001 0.00015 -0.03072 D49 -3.13941 0.00000 0.00017 0.00001 0.00018 -3.13923 D50 2.04185 0.00000 0.00010 0.00001 0.00011 2.04196 D51 -1.06669 0.00000 0.00013 0.00001 0.00014 -1.06655 D52 -2.13239 0.00000 0.00014 0.00001 0.00015 -2.13224 D53 1.04226 0.00001 0.00017 0.00001 0.00018 1.04244 D54 1.00531 0.00000 -0.00005 -0.00001 -0.00006 1.00525 D55 3.10230 0.00000 -0.00005 -0.00001 -0.00006 3.10225 D56 -1.08947 0.00000 -0.00005 -0.00001 -0.00006 -1.08953 D57 -1.13322 0.00000 -0.00003 -0.00001 -0.00004 -1.13326 D58 0.96377 0.00000 -0.00003 -0.00001 -0.00004 0.96373 D59 3.05519 0.00000 -0.00003 -0.00001 -0.00004 3.05515 D60 3.08322 0.00000 -0.00007 -0.00001 -0.00007 3.08315 D61 -1.10297 0.00000 -0.00006 -0.00001 -0.00007 -1.10304 D62 0.98844 0.00000 -0.00006 -0.00001 -0.00007 0.98837 D63 2.36830 0.00000 0.00001 0.00005 0.00006 2.36835 D64 -0.78819 0.00000 0.00012 0.00004 0.00016 -0.78803 D65 -1.76648 0.00000 -0.00001 0.00005 0.00004 -1.76644 D66 1.36022 0.00000 0.00011 0.00004 0.00015 1.36036 D67 0.30826 0.00000 0.00004 0.00004 0.00009 0.30835 D68 -2.84822 0.00000 0.00016 0.00004 0.00019 -2.84803 D69 -0.01458 0.00000 -0.00003 -0.00001 -0.00005 -0.01463 D70 3.13815 0.00000 -0.00002 0.00000 -0.00003 3.13812 D71 3.10376 0.00000 0.00003 -0.00001 0.00002 3.10378 D72 -0.02669 0.00000 0.00004 0.00000 0.00004 -0.02666 D73 2.83221 0.00000 0.00001 -0.00003 -0.00002 2.83219 D74 -0.30759 0.00000 0.00001 -0.00003 -0.00002 -0.30761 D75 -0.32103 0.00000 0.00000 -0.00003 -0.00004 -0.32107 D76 2.82235 0.00000 0.00000 -0.00004 -0.00004 2.82231 D77 3.13161 0.00000 -0.00001 0.00000 -0.00001 3.13160 D78 -0.02917 0.00000 0.00002 0.00000 0.00002 -0.02915 D79 -0.01176 0.00000 -0.00001 0.00000 -0.00001 -0.01177 D80 3.11065 0.00000 0.00002 0.00000 0.00002 3.11067 D81 -3.13523 0.00000 -0.00001 0.00000 0.00000 -3.13523 D82 0.00038 0.00000 0.00001 0.00000 0.00001 0.00039 D83 0.00812 0.00000 -0.00001 0.00000 0.00000 0.00812 D84 -3.13946 0.00000 0.00001 0.00000 0.00001 -3.13945 D85 0.00726 0.00000 0.00002 0.00000 0.00001 0.00727 D86 3.13904 0.00000 0.00001 0.00000 0.00001 3.13905 D87 -3.11540 0.00000 -0.00001 0.00000 -0.00001 -3.11541 D88 0.01638 0.00000 -0.00002 0.00000 -0.00002 0.01637 D89 3.13877 0.00000 -0.00004 0.00000 -0.00004 3.13874 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00097 D91 0.00696 0.00000 -0.00003 0.00000 -0.00003 0.00693 D92 -3.13084 0.00000 -0.00001 0.00000 0.00000 -3.13084 D93 3.14083 0.00000 0.00003 0.00000 0.00002 3.14086 D94 0.00206 0.00000 0.00002 0.00000 0.00002 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13986 0.00000 -0.00001 0.00000 -0.00001 3.13985 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13563 0.00000 -0.00001 0.00000 0.00000 -3.13564 D99 3.13871 0.00000 0.00002 0.00000 0.00002 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10885 0.00000 -0.00001 0.00000 -0.00001 -3.10886 D102 0.02626 0.00000 0.00001 0.00000 0.00001 0.02627 D103 0.00147 0.00000 -0.00004 0.00000 -0.00004 0.00143 D104 3.13657 0.00000 -0.00002 0.00000 -0.00002 3.13655 D105 -0.02337 0.00000 0.00008 0.00000 0.00007 -0.02330 D106 3.10755 0.00000 0.00003 -0.00001 0.00003 3.10758 D107 -3.13289 0.00001 0.00011 0.00000 0.00010 -3.13279 D108 -0.00196 0.00000 0.00006 -0.00001 0.00006 -0.00191 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00463 0.00000 -0.00002 0.00000 -0.00002 0.00461 D112 -3.13506 0.00000 -0.00003 0.00000 -0.00002 -3.13509 D113 -3.14073 0.00000 0.00003 0.00000 0.00003 -3.14071 D114 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D115 -0.00105 0.00000 0.00003 0.00000 0.00003 -0.00102 D116 3.13969 0.00000 0.00001 0.00000 0.00001 3.13970 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00057 D118 3.14124 0.00000 -0.00003 0.00000 -0.00003 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D120 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00050 D121 3.13206 0.00000 -0.00008 0.00000 -0.00008 3.13198 D122 0.00095 0.00000 -0.00003 0.00000 -0.00003 0.00092 D123 -0.00862 0.00000 -0.00006 0.00000 -0.00006 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001146 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-9.098511D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992117 7.926176 6.673683 2 9 0 -2.014814 10.809398 2.836366 3 9 0 2.403547 9.481184 -0.007309 4 8 0 1.073310 8.394727 4.462055 5 7 0 1.118742 11.163823 5.087789 6 7 0 2.143246 10.900676 5.930138 7 7 0 2.713910 12.533205 4.472614 8 7 0 -0.509844 7.358302 6.485089 9 7 0 3.787413 4.284664 11.983382 10 6 0 3.070934 11.746356 5.522148 11 6 0 1.479651 12.132282 4.227378 12 6 0 -0.105588 10.394862 5.142205 13 6 0 -0.065300 9.168643 4.189088 14 6 0 -1.364289 8.316398 4.369076 15 6 0 -1.369647 7.100470 3.431413 16 6 0 -1.497286 7.857338 5.797631 17 6 0 -2.208377 7.236562 8.038613 18 6 0 -0.889761 7.008696 7.764421 19 6 0 2.997223 4.747640 11.271976 20 6 0 0.110848 6.432134 8.681619 21 6 0 -0.107486 6.402864 10.064229 22 6 0 0.833228 5.848443 10.917193 23 6 0 2.017891 5.320004 10.391896 24 6 0 2.251863 5.352276 9.013041 25 6 0 1.301864 5.905506 8.168709 26 6 0 0.057830 9.654014 2.747348 27 6 0 1.183252 9.330984 1.991464 28 6 0 1.306138 9.807495 0.696397 29 6 0 0.343053 10.607144 0.103599 30 6 0 -0.785363 10.935839 0.846451 31 6 0 -0.906435 10.458301 2.140043 32 1 0 4.037460 11.801978 6.002448 33 1 0 0.820448 12.508956 3.458561 34 1 0 0.916311 7.957440 5.317656 35 1 0 -2.220444 8.952070 4.132496 36 1 0 -2.756631 7.022949 8.943942 37 1 0 -1.010541 6.831346 10.484949 38 1 0 0.658945 5.831145 11.986846 39 1 0 3.171083 4.943674 8.609180 40 1 0 1.477166 5.927255 7.099633 41 1 0 1.959007 8.713444 2.423637 42 1 0 0.474354 10.962680 -0.911092 43 1 0 -1.570749 11.558142 0.434488 44 1 0 -0.944893 11.045779 4.894987 45 1 0 -0.214867 10.059255 6.173899 46 1 0 -0.487741 6.482570 3.612494 47 1 0 -2.263867 6.495571 3.598432 48 1 0 -1.362040 7.422345 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898274 0.000000 3 F 8.727364 5.419645 0.000000 4 O 4.651723 4.243821 4.788020 0.000000 5 N 5.467776 3.874751 5.517429 2.839279 0.000000 6 N 5.981008 5.183553 6.110319 3.095127 1.352187 7 N 7.656903 5.292414 5.429629 4.451818 2.190482 8 N 2.553375 5.242917 7.426016 2.770058 4.368836 9 N 9.349628 12.645390 13.141369 8.990513 10.099200 10 C 7.258126 5.827191 6.012596 4.043231 2.083043 11 C 6.608513 3.987006 5.080795 3.766896 1.344796 12 C 4.095349 3.022231 5.800695 2.419286 1.446805 13 C 4.035244 2.884881 4.878794 1.403528 2.488044 14 C 2.848387 2.997904 5.891185 2.440629 3.845753 15 C 3.718402 3.811361 5.632904 2.950486 5.044453 16 C 1.733991 4.213263 7.179882 2.946271 4.275549 17 C 1.718385 6.313952 9.541752 4.990249 5.932997 18 C 2.539957 6.324303 8.795389 4.084158 5.335121 19 C 8.192654 11.533644 12.246680 7.961012 9.107155 20 C 3.986522 7.605647 9.489502 4.752139 6.026636 21 C 4.705037 8.677410 10.826690 6.061860 6.995378 22 C 6.079278 9.900615 11.619271 6.943342 7.894095 23 C 6.761466 10.172620 11.207480 6.746048 7.943063 24 C 6.292605 9.280950 9.921573 5.599729 7.103918 25 C 4.975588 7.967583 8.991465 4.470764 6.097171 26 C 5.263431 2.374593 3.622209 2.357377 2.980390 27 C 6.428870 3.623147 2.346651 2.644331 3.598707 28 C 7.598835 4.075782 1.343871 4.028685 4.599899 29 C 7.840723 3.615032 2.350685 4.942085 5.074814 30 C 6.919860 2.342499 3.607503 4.794217 4.654734 31 C 5.596036 1.355227 4.064709 3.683677 3.645314 32 H 8.055268 6.902124 6.646272 4.771620 3.124541 33 H 6.773074 3.363679 4.866812 4.242384 2.133716 34 H 4.137099 4.783509 5.734886 0.973612 3.220980 35 H 2.847027 2.274182 6.228904 3.356793 4.117596 36 H 2.454658 7.224262 10.620511 6.052894 6.858226 37 H 4.432950 8.679532 11.347472 6.562152 7.241100 38 H 6.778577 10.754686 12.658048 7.960284 8.731887 39 H 7.115230 9.727571 9.768419 5.788701 7.436569 40 H 4.914428 7.362383 7.999826 3.634327 5.621177 41 H 6.572389 4.511610 2.587768 2.245259 3.715927 42 H 8.874997 4.501432 2.594887 5.985302 6.036743 43 H 7.357921 2.554766 4.505993 5.763640 5.389068 44 H 4.133619 2.332065 6.139423 3.359859 2.075980 45 H 3.537362 3.865443 6.737773 2.713017 2.044068 46 H 4.210317 4.653575 5.518533 2.610552 5.164438 47 H 3.469027 4.387696 6.610598 3.935656 5.954226 48 H 4.613134 3.478445 4.914706 3.343589 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460412 6.420457 0.000000 9 N 9.116833 11.207251 7.625280 0.000000 10 C 1.319938 1.359457 5.744932 9.896349 0.000000 11 C 2.203772 1.320710 5.643247 11.272377 2.087476 12 C 2.435968 3.601448 3.344766 9.964521 3.472922 13 C 3.302858 4.373176 2.957461 9.972345 4.272893 14 C 4.627981 5.867187 2.474982 10.038554 5.724106 15 C 5.746792 6.875620 3.182872 10.375944 6.758269 16 C 4.746887 6.430675 1.302565 8.885694 6.005746 17 C 6.066961 8.062238 2.305054 7.760439 7.385253 18 C 5.264146 7.371746 1.379584 6.862648 6.569651 19 C 8.192946 10.340533 6.483006 1.159674 9.058034 20 C 5.627535 7.855872 2.463289 5.387986 6.854584 21 C 6.510515 8.763990 3.726258 4.831165 7.699724 22 C 7.218858 9.473944 4.871043 3.508471 8.300555 23 C 7.146110 9.356956 5.080083 2.595374 8.131503 24 C 6.348293 8.508508 4.247554 3.510076 7.330857 25 C 5.538126 7.718898 2.868358 4.832889 6.652023 26 C 4.004158 4.280309 4.423037 11.315654 4.599588 27 C 4.347261 4.330501 5.191408 11.492843 4.675799 28 C 5.411824 4.865298 6.542575 12.808373 5.491954 29 C 6.105360 5.330944 7.211506 13.891242 6.172505 30 C 5.867015 5.286355 6.683481 13.754259 6.114746 31 C 4.884780 4.780482 5.352262 12.531454 5.377471 32 H 2.098957 2.151017 6.376298 9.609583 1.080719 33 H 3.231881 2.148042 6.120358 12.211241 3.147163 34 H 3.247020 4.988295 1.937985 8.134151 4.363497 35 H 5.105916 6.106395 3.316767 10.932311 6.143114 36 H 6.937476 8.960051 3.347606 7.717572 8.244984 37 H 6.874017 9.084652 4.065373 5.634825 8.089818 38 H 8.036604 10.276389 5.828174 3.489832 9.088439 39 H 6.612079 8.655702 4.887885 3.492763 7.471029 40 H 5.152309 7.215909 2.524632 5.646800 6.236224 41 H 4.136844 4.399859 4.942371 10.693263 4.476126 42 H 7.042121 6.038745 8.286354 14.894284 6.981616 43 H 6.665448 5.967873 7.441367 14.662548 6.889480 44 H 3.260245 3.972112 4.039205 10.879004 4.124440 45 H 2.515572 4.194345 2.734776 9.116701 3.750677 46 H 5.640322 6.899316 3.003198 9.652953 6.634636 47 H 6.653153 7.873721 3.486214 10.574190 7.728618 48 H 6.077416 6.861582 4.185604 11.333130 6.940704 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342379 1.553599 0.000000 14 C 4.761202 2.549916 1.563998 0.000000 15 C 5.837054 3.921438 2.559831 1.535488 0.000000 16 C 5.440864 2.967396 2.521412 1.506384 2.487595 17 C 7.217697 4.773443 4.810880 3.917146 4.684900 18 C 6.661526 4.353971 4.257713 3.669282 4.360468 19 C 10.318059 8.893405 8.893347 8.911165 9.277920 20 C 7.362444 5.317660 5.263302 4.931988 5.495744 21 C 8.331511 6.337379 6.493735 6.138072 6.787780 22 C 9.200985 7.409574 7.556354 7.334693 7.902983 23 C 9.203159 7.604117 7.591214 7.529401 7.943161 24 C 8.334709 6.780016 6.573008 6.590068 6.879397 25 C 7.371461 5.594190 5.324902 5.230486 5.568383 26 C 3.217744 2.512151 1.526224 2.538039 3.004367 27 C 3.596447 3.566527 2.532743 3.629379 3.683198 28 C 4.231142 4.701401 3.806292 4.779448 4.687017 29 C 4.541305 5.062992 4.350546 5.133890 5.128786 30 C 4.241748 4.382722 3.848986 4.427811 4.661917 31 C 3.585050 3.107790 2.563067 3.125055 3.627290 32 H 3.130873 4.459241 5.201477 6.632953 7.612569 33 H 1.080513 2.856850 3.532125 4.814525 5.835150 34 H 4.351479 2.648790 1.924640 2.495955 3.085112 35 H 4.879903 2.752050 2.166738 1.092268 2.154948 36 H 8.142318 5.731582 5.869915 4.953890 5.684867 37 H 8.570775 6.485561 6.781910 6.303524 7.067797 38 H 10.029319 8.262030 8.512841 8.264405 8.883795 39 H 8.587039 7.243752 6.918219 7.065646 7.216597 40 H 6.837559 5.127976 4.621371 4.608450 4.789219 41 H 3.895089 3.805303 2.724305 3.871263 3.833698 42 H 5.364928 6.107467 5.433380 6.185756 6.097077 43 H 4.901080 5.065818 4.698202 5.102206 5.375206 44 H 2.739453 1.090524 2.189890 2.811049 4.229413 45 H 3.310253 1.090397 2.180604 2.759730 4.196327 46 H 6.013981 4.218067 2.779551 2.168797 1.091947 47 H 6.795735 4.716554 3.511109 2.172221 1.092440 48 H 5.800283 4.242884 2.824225 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226554 1.365963 0.000000 19 C 7.735586 6.614201 5.702978 0.000000 20 C 3.596483 2.537591 1.474752 4.228313 0.000000 21 C 4.717086 3.035114 2.503618 3.719898 1.400049 22 C 5.973012 4.411855 3.775559 2.453673 2.420810 23 C 6.316788 5.203122 4.267288 1.435700 2.792614 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866608 6.243177 5.750362 10.265565 6.752695 27 C 4.883014 7.242774 6.558769 10.508352 7.369638 28 C 6.138801 8.536372 7.912788 11.845032 8.751317 29 C 6.585611 8.990832 8.553178 12.888408 9.542906 30 C 5.873516 8.211992 7.955606 12.700132 9.081652 31 C 4.526816 6.846005 6.598006 11.456108 7.748362 32 H 6.799673 7.999967 7.096309 8.866437 7.171573 33 H 5.699183 7.612411 7.191530 11.226123 8.044354 34 H 2.462894 4.205585 3.185698 7.077213 3.780420 35 H 2.119922 4.266247 4.328776 9.791499 5.699081 36 H 3.490190 1.079737 2.208320 6.610871 2.939441 37 H 4.822917 2.753829 2.728976 4.585129 2.160760 38 H 6.860115 5.077921 4.649085 2.674428 3.403840 39 H 6.179637 5.875498 4.633399 2.675657 3.403792 40 H 3.777273 4.022337 2.685852 4.594618 2.150443 41 H 4.905376 7.146763 6.288531 9.751851 6.912481 42 H 7.650978 10.058738 9.631164 13.907506 10.614993 43 H 6.516490 8.769568 8.653850 13.590454 9.854892 44 H 3.359473 5.097932 4.953254 9.791467 6.061261 45 H 2.575775 3.926683 3.505874 8.032507 4.421624 46 H 2.772001 4.808287 4.204394 8.592010 5.104594 47 H 2.697876 4.501928 4.416666 9.466658 5.610890 48 H 3.440266 5.717001 5.413293 10.251261 6.539409 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399504 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008374 9.045993 9.003588 7.910603 6.707465 27 C 8.683860 9.587453 9.346221 8.140921 7.064441 28 C 10.067081 10.970980 10.707328 9.482085 8.429767 29 C 10.820956 11.824522 11.687942 10.518334 9.384599 30 C 10.294407 11.398302 11.424157 10.348629 9.125581 31 C 8.937428 10.065565 10.151200 9.126032 7.870790 32 H 7.926479 8.358612 8.084671 7.338302 6.851609 33 H 9.043244 9.999689 10.059127 9.171655 8.125441 34 H 5.098512 5.984111 5.823870 4.714494 3.533778 35 H 6.793268 8.061608 8.386625 7.535235 6.162728 36 H 2.942366 4.261488 5.271874 5.280241 4.280310 37 H 1.084486 2.133639 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156819 3.407377 3.872603 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391184 2.142869 1.083571 41 H 8.245472 9.034163 8.660950 7.402936 6.428234 42 H 11.899080 12.891568 12.727130 11.537963 10.426051 43 H 11.020432 12.176488 12.285873 11.256852 10.001118 44 H 6.998498 8.151134 8.472225 7.719689 6.495196 45 H 5.339981 6.428708 6.725861 6.025043 4.851120 46 H 6.463423 7.450215 7.320522 6.160269 4.928974 47 H 6.816532 7.973396 8.115822 7.142614 5.826667 48 H 7.844935 8.947030 8.939329 7.825676 6.543527 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405874 1.385410 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379015 2.720871 2.393841 1.384225 32 H 5.571973 5.508203 6.292238 7.062060 7.112955 33 H 3.039425 3.519020 3.894012 3.885945 3.446222 34 H 3.197161 3.608523 4.993065 5.876729 5.635444 35 H 2.757153 4.038904 4.997531 5.053989 4.097913 36 H 7.296675 8.317852 9.606340 10.030262 9.206843 37 H 8.305380 9.121415 10.490005 11.129299 10.478464 38 H 10.017185 10.603370 11.987679 12.810992 12.339057 39 H 8.138841 8.184995 9.473485 10.602715 10.574473 40 H 5.903019 6.145336 7.489122 8.493059 8.325097 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147169 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987476 4.922260 4.980823 4.053169 45 H 3.461190 4.469662 5.690331 6.120457 5.429141 46 H 3.332294 3.678780 4.772499 5.478564 5.250826 47 H 4.011282 4.743896 5.668825 5.992905 5.429121 48 H 2.669411 3.205992 3.958343 4.274015 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416053 0.000000 33 H 2.987608 4.161771 0.000000 34 H 4.435531 4.999098 4.917491 0.000000 35 H 2.822273 7.126013 4.727859 3.497589 0.000000 36 H 7.843335 8.811990 8.542901 5.245353 5.211431 37 H 9.099621 8.383454 9.217261 5.628655 6.805512 38 H 10.991839 9.103748 10.832861 7.004675 8.928710 39 H 9.427991 7.387963 9.449225 5.000092 8.073197 40 H 7.128076 6.501637 7.550329 2.758922 5.623676 41 H 3.366855 5.164000 4.095521 3.167665 4.521610 42 H 3.386797 7.822862 4.648077 6.929941 6.061540 43 H 2.135387 7.906557 3.970754 6.557122 4.570446 44 H 2.817149 5.159665 2.705667 3.630505 2.567497 45 H 4.112116 4.598778 3.800785 2.535812 3.068473 46 H 4.260265 7.381425 6.168661 2.655971 3.061224 47 H 4.435398 8.581606 6.759687 3.899528 2.514260 48 H 3.079922 7.835975 5.637704 3.749947 2.474142 36 37 38 39 40 36 H 0.000000 37 H 2.336717 0.000000 38 H 4.727137 2.458308 0.000000 39 H 6.290727 4.956590 4.301984 0.000000 40 H 4.746267 4.297258 4.956165 2.472958 0.000000 41 H 8.222493 8.794615 10.072377 7.344470 5.464426 42 H 11.094252 12.212394 13.882490 11.581725 9.514875 43 H 9.715198 11.120620 13.085373 11.535239 9.242339 44 H 5.988288 7.000959 8.947579 8.244524 6.076686 45 H 4.832479 5.444047 7.240913 6.600335 4.559976 46 H 5.819296 6.901131 8.477560 6.381385 4.040962 47 H 5.394017 7.007688 8.907850 7.553454 5.155261 48 H 6.714854 8.126436 9.937843 8.087049 5.700798 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469898 5.977601 4.533239 0.000000 45 H 4.538876 7.175534 6.084892 1.772508 0.000000 46 H 3.518062 6.438931 6.085561 4.762001 4.407713 47 H 4.912410 6.912938 6.010040 4.911735 4.850905 48 H 3.563368 5.175718 4.578563 4.426058 4.754464 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321901 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408273678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4983737618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000039 -0.000077 0.000096 Rot= 1.000000 0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3530 3348. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2209 1158. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000000421 0.000000613 0.000000404 2 9 0.000000513 0.000001297 0.000001152 3 9 -0.000000522 -0.000000143 -0.000000708 4 8 0.000000149 -0.000000592 -0.000000178 5 7 0.000000481 0.000000109 0.000000239 6 7 0.000001663 -0.000000777 0.000000347 7 7 0.000002845 -0.000000902 0.000000202 8 7 -0.000000944 -0.000000090 0.000000121 9 7 -0.000000291 -0.000003119 -0.000002162 10 6 0.000000949 -0.000001832 -0.000000530 11 6 0.000001489 -0.000000663 0.000000929 12 6 0.000000555 -0.000001016 0.000000137 13 6 -0.000000790 0.000001044 -0.000000221 14 6 -0.000000367 0.000000790 0.000000634 15 6 -0.000000747 0.000001569 0.000000368 16 6 0.000001304 0.000001185 0.000000899 17 6 0.000000296 0.000001830 0.000000673 18 6 -0.000000305 -0.000000689 -0.000000668 19 6 0.000000055 -0.000001797 -0.000000734 20 6 -0.000000156 -0.000000733 -0.000000065 21 6 0.000000199 -0.000000216 -0.000000561 22 6 0.000000835 -0.000001757 -0.000000619 23 6 -0.000000782 -0.000001828 -0.000001233 24 6 -0.000000199 -0.000001673 -0.000000940 25 6 -0.000000622 -0.000001053 -0.000000878 26 6 -0.000000434 0.000000372 0.000000784 27 6 -0.000000098 0.000000315 -0.000000532 28 6 -0.000001467 0.000000691 0.000000828 29 6 -0.000000340 0.000000890 0.000000183 30 6 0.000000064 0.000001489 0.000000349 31 6 -0.000000601 0.000001367 0.000001389 32 1 0.000001399 -0.000001643 -0.000000374 33 1 0.000000784 0.000000619 0.000000229 34 1 -0.000000219 0.000000106 -0.000000369 35 1 -0.000000470 0.000002104 0.000000537 36 1 0.000000497 0.000000982 0.000000684 37 1 0.000000408 -0.000000318 -0.000000093 38 1 0.000000563 -0.000001433 -0.000000664 39 1 -0.000000894 -0.000001973 -0.000001479 40 1 -0.000000807 -0.000000783 -0.000000817 41 1 -0.000000696 -0.000000153 -0.000000337 42 1 -0.000000697 0.000001165 0.000000485 43 1 0.000000044 0.000001765 0.000001086 44 1 0.000001118 0.000001209 0.000000941 45 1 0.000001211 0.000000112 0.000000223 46 1 -0.000001574 0.000000739 -0.000000201 47 1 -0.000001616 0.000001464 0.000000307 48 1 -0.000001364 0.000001359 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000000981 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 0.000001037 RMS 0.000000265 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -8.88D-09 DEPred=-9.10D-09 R= 9.76D-01 Trust test= 9.76D-01 RLast= 8.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00186 0.00248 0.00402 0.00422 Eigenvalues --- 0.00570 0.00752 0.00874 0.00983 0.01211 Eigenvalues --- 0.01528 0.01578 0.01756 0.01849 0.01893 Eigenvalues --- 0.01968 0.02090 0.02129 0.02133 0.02144 Eigenvalues --- 0.02160 0.02179 0.02209 0.02215 0.02226 Eigenvalues --- 0.02268 0.02274 0.02285 0.02338 0.02454 Eigenvalues --- 0.02599 0.02829 0.03056 0.03283 0.04191 Eigenvalues --- 0.04422 0.04636 0.04908 0.05134 0.05393 Eigenvalues --- 0.05506 0.05643 0.05904 0.06283 0.06689 Eigenvalues --- 0.07418 0.07731 0.08229 0.08781 0.10443 Eigenvalues --- 0.11551 0.13270 0.13867 0.14550 0.14665 Eigenvalues --- 0.14996 0.15338 0.15508 0.15710 0.15806 Eigenvalues --- 0.15944 0.16001 0.16022 0.16120 0.16436 Eigenvalues --- 0.16971 0.17243 0.18255 0.19450 0.19992 Eigenvalues --- 0.20606 0.21126 0.21800 0.22049 0.22726 Eigenvalues --- 0.22835 0.23197 0.23699 0.24197 0.24501 Eigenvalues --- 0.24731 0.24911 0.25027 0.26103 0.27021 Eigenvalues --- 0.27252 0.28343 0.28700 0.29920 0.30296 Eigenvalues --- 0.31940 0.32256 0.33250 0.33958 0.34394 Eigenvalues --- 0.34551 0.34629 0.34943 0.35093 0.35223 Eigenvalues --- 0.35355 0.35466 0.35496 0.35562 0.35656 Eigenvalues --- 0.35665 0.36015 0.36122 0.36454 0.36762 Eigenvalues --- 0.37003 0.37776 0.39127 0.40428 0.40663 Eigenvalues --- 0.41907 0.42882 0.43393 0.43839 0.44809 Eigenvalues --- 0.45157 0.45823 0.46381 0.46916 0.47252 Eigenvalues --- 0.47781 0.48447 0.48967 0.49649 0.50433 Eigenvalues --- 0.51737 0.52316 0.52733 0.55108 0.59330 Eigenvalues --- 0.60703 0.65115 1.27728 Eigenvalue 1 is 3.80D-06 Eigenvector: D73 D74 D75 D65 D67 1 -0.37678 -0.29255 -0.25428 0.24689 0.23617 D66 D68 D63 D64 D76 1 0.23114 0.22042 0.20839 0.19264 -0.17005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-4.59968578D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06505 0.00588 0.58286 0.00970 0.33652 Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.163235D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992087 7.926250 6.673699 2 9 0 -2.014831 10.809365 2.836358 3 9 0 2.403555 9.481215 -0.007311 4 8 0 1.073325 8.394741 4.462050 5 7 0 1.118727 11.163836 5.087793 6 7 0 2.143238 10.900679 5.930132 7 7 0 2.713897 12.533217 4.472615 8 7 0 -0.509837 7.358282 6.485082 9 7 0 3.787394 4.284620 11.983380 10 6 0 3.070925 11.746359 5.522141 11 6 0 1.479633 12.132301 4.227387 12 6 0 -0.105594 10.394863 5.142202 13 6 0 -0.065293 9.168648 4.189083 14 6 0 -1.364274 8.316394 4.369072 15 6 0 -1.369619 7.100459 3.431417 16 6 0 -1.497268 7.857346 5.797631 17 6 0 -2.208353 7.236636 8.038632 18 6 0 -0.889750 7.008708 7.764423 19 6 0 2.997204 4.747606 11.271979 20 6 0 0.110848 6.432127 8.681620 21 6 0 -0.107490 6.402855 10.064229 22 6 0 0.833215 5.848420 10.917193 23 6 0 2.017876 5.319975 10.391898 24 6 0 2.251854 5.352251 9.013045 25 6 0 1.301861 5.905490 8.168711 26 6 0 0.057833 9.654018 2.747344 27 6 0 1.183264 9.331008 1.991464 28 6 0 1.306139 9.807510 0.696394 29 6 0 0.343036 10.607131 0.103587 30 6 0 -0.785386 10.935812 0.846437 31 6 0 -0.906447 10.458284 2.140034 32 1 0 4.037452 11.801979 6.002438 33 1 0 0.820424 12.508987 3.458580 34 1 0 0.916330 7.957450 5.317649 35 1 0 -2.220434 8.952059 4.132487 36 1 0 -2.756599 7.023065 8.943975 37 1 0 -1.010544 6.831340 10.484947 38 1 0 0.658928 5.831118 11.986846 39 1 0 3.171072 4.943644 8.609185 40 1 0 1.477166 5.927245 7.099637 41 1 0 1.959032 8.713487 2.423643 42 1 0 0.474327 10.962659 -0.911107 43 1 0 -1.570785 11.558094 0.434470 44 1 0 -0.944906 11.045775 4.894991 45 1 0 -0.214866 10.059248 6.173894 46 1 0 -0.487714 6.482564 3.612511 47 1 0 -2.263838 6.495558 3.598433 48 1 0 -1.362004 7.422326 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651715 4.243818 4.788019 0.000000 5 N 5.467711 3.874764 5.517434 2.839279 0.000000 6 N 5.980944 5.183563 6.110309 3.095110 1.352187 7 N 7.656838 5.292435 5.429619 4.451806 2.190483 8 N 2.553376 5.242916 7.426026 2.770073 4.368853 9 N 9.349628 12.645399 13.141395 8.990531 10.099233 10 C 7.258060 5.827204 6.012579 4.043210 2.083043 11 C 6.608449 3.987029 5.080802 3.766897 1.344796 12 C 4.095287 3.022237 5.800695 2.419286 1.446804 13 C 4.035220 2.884877 4.878794 1.403529 2.488043 14 C 2.848384 2.997890 5.891187 2.440630 3.845749 15 C 3.718430 3.811348 5.632912 2.950482 5.044450 16 C 1.733992 4.213244 7.179883 2.946272 4.275532 17 C 1.718385 6.313913 9.541751 4.990245 5.932943 18 C 2.539958 6.324289 8.795397 4.084167 5.335112 19 C 8.192654 11.533652 12.246709 7.961033 9.107187 20 C 3.986523 7.605644 9.489519 4.752156 6.026648 21 C 4.705032 8.677408 10.826706 6.061876 6.995389 22 C 6.079273 9.900619 11.619293 6.943362 7.894116 23 C 6.761465 10.172626 11.207507 6.746070 7.943092 24 C 6.292609 9.280957 9.921601 5.599752 7.103949 25 C 4.975593 7.967586 8.991489 4.470786 6.097195 26 C 5.263408 2.374592 3.622209 2.357376 2.980394 27 C 6.428859 3.623147 2.346651 2.644330 3.598705 28 C 7.598820 4.075782 1.343872 4.028683 4.599905 29 C 7.840698 3.615033 2.350686 4.942084 5.074832 30 C 6.919824 2.342500 3.607503 4.794216 4.654755 31 C 5.595999 1.355226 4.064711 3.683676 3.645328 32 H 8.055203 6.902135 6.646250 4.771595 3.124541 33 H 6.773014 3.363710 4.866837 4.242397 2.133718 34 H 4.137097 4.783506 5.734884 0.973611 3.220979 35 H 2.847015 2.274161 6.228901 3.356794 4.117592 36 H 2.454659 7.224214 10.620509 6.052888 6.858154 37 H 4.432940 8.679527 11.347484 6.562166 7.241104 38 H 6.778571 10.754690 12.658070 7.960304 8.731909 39 H 7.115236 9.727580 9.768451 5.788725 7.436606 40 H 4.914435 7.362384 7.999851 3.634348 5.621199 41 H 6.572389 4.511610 2.587768 2.245257 3.715914 42 H 8.874970 4.501433 2.594888 5.985301 6.036764 43 H 7.357878 2.554768 4.505993 5.763639 5.389094 44 H 4.133544 2.332080 6.139430 3.359863 2.075980 45 H 3.537294 3.865449 6.737770 2.713012 2.044065 46 H 4.210343 4.653569 5.518556 2.610551 5.164438 47 H 3.469076 4.387675 6.610605 3.935656 5.954222 48 H 4.613160 3.478440 4.914707 3.343579 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460421 6.420470 0.000000 9 N 9.116868 11.207289 7.625278 0.000000 10 C 1.319937 1.359456 5.744939 9.896386 0.000000 11 C 2.203771 1.320711 5.643265 11.272412 2.087475 12 C 2.435966 3.601449 3.344781 9.964543 3.472919 13 C 3.302846 4.373169 2.957475 9.972361 4.272879 14 C 4.627968 5.867180 2.474983 10.038553 5.724092 15 C 5.746774 6.875613 3.182855 10.375924 6.758250 16 C 4.746864 6.430656 1.302564 8.885691 6.005722 17 C 6.066904 8.062182 2.305053 7.760439 7.385194 18 C 5.264132 7.371735 1.379583 6.862647 6.569636 19 C 8.192979 10.340569 6.483005 1.159674 9.058069 20 C 5.627544 7.855882 2.463289 5.387985 6.854591 21 C 6.510527 8.764001 3.726260 4.831167 7.699735 22 C 7.218882 9.473968 4.871045 3.508474 8.300579 23 C 7.146141 9.356987 5.080083 2.595374 8.131534 24 C 6.348322 8.508540 4.247551 3.510072 7.330886 25 C 5.538146 7.718920 2.868355 4.832886 6.652042 26 C 4.004150 4.280306 4.423047 11.315671 4.599578 27 C 4.347244 4.330484 5.191421 11.492863 4.675775 28 C 5.411818 4.865296 6.542584 12.808395 5.491944 29 C 6.105368 5.330965 7.211511 13.891264 6.172515 30 C 5.867029 5.286383 6.683484 13.754277 6.114763 31 C 4.884786 4.780499 5.352266 12.531469 5.377479 32 H 2.098956 2.151015 6.376301 9.609624 1.080718 33 H 3.231883 2.148044 6.120382 12.211279 3.147164 34 H 3.247004 4.988283 1.938003 8.134166 4.363476 35 H 5.105907 6.106390 3.316772 10.932315 6.143104 36 H 6.937401 8.959975 3.347605 7.717571 8.244906 37 H 6.874023 9.084657 4.065378 5.634828 8.089823 38 H 8.036629 10.276415 5.828177 3.489838 9.088466 39 H 6.612112 8.655740 4.887881 3.492757 7.471064 40 H 5.152324 7.215928 2.524624 5.646796 6.236237 41 H 4.136811 4.399823 4.942386 10.693285 4.476082 42 H 7.042135 6.038773 8.286358 14.894308 6.981632 43 H 6.665469 5.967913 7.441367 14.662565 6.889508 44 H 3.260247 3.972119 4.039217 10.879022 4.124444 45 H 2.515568 4.194344 2.734788 9.116717 3.750673 46 H 5.640303 6.899311 3.003172 9.652924 6.634616 47 H 6.653137 7.873714 3.486196 10.574166 7.728600 48 H 6.077399 6.861575 4.185591 11.333109 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761201 2.549910 1.563997 0.000000 15 C 5.837057 3.921434 2.559830 1.535487 0.000000 16 C 5.440850 2.967378 2.521407 1.506384 2.487597 17 C 7.217642 4.773394 4.810863 3.917143 4.684916 18 C 6.661517 4.353963 4.257714 3.669281 4.360462 19 C 10.318093 8.893427 8.893364 8.911166 9.277903 20 C 7.362456 5.317669 5.263313 4.931989 5.495733 21 C 8.331521 6.337388 6.493746 6.138074 6.787769 22 C 9.201007 7.409590 7.556369 7.334695 7.902970 23 C 9.203189 7.604138 7.591232 7.529402 7.943145 24 C 8.334742 6.780038 6.573026 6.590069 6.879380 25 C 7.371487 5.594207 5.324918 5.230487 5.568367 26 C 3.217752 2.512152 1.526222 2.538037 3.004370 27 C 3.596447 3.566524 2.532743 3.629383 3.683209 28 C 4.231154 4.701402 3.806290 4.779446 4.687020 29 C 4.541334 5.063000 4.350545 5.133883 5.128780 30 C 4.241782 4.382732 3.848984 4.427801 4.661907 31 C 3.585074 3.107797 2.563065 3.125046 3.627283 32 H 3.130871 4.459238 5.201461 6.632936 7.612546 33 H 1.080515 2.856854 3.532137 4.814535 5.835169 34 H 4.351478 2.648791 1.924642 2.495956 3.085104 35 H 4.879902 2.752046 2.166737 1.092270 2.154949 36 H 8.142245 5.731520 5.869894 4.953887 5.684891 37 H 8.570778 6.485565 6.781918 6.303526 7.067789 38 H 10.029341 8.262046 8.512856 8.264407 8.883782 39 H 8.587078 7.243776 6.918238 7.065647 7.216579 40 H 6.837584 5.127991 4.621385 4.608449 4.789202 41 H 3.895074 3.805295 2.724305 3.871272 3.833717 42 H 5.364962 6.107475 5.433378 6.185748 6.097069 43 H 4.901121 5.065831 4.698199 5.102192 5.375190 44 H 2.739457 1.090525 2.189892 2.811046 4.229414 45 H 3.310252 1.090397 2.180600 2.759722 4.196316 46 H 6.013988 4.218063 2.779555 2.168796 1.091947 47 H 6.795736 4.716548 3.511108 2.172221 1.092441 48 H 5.800290 4.242882 2.824222 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702977 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717084 3.035105 2.503617 3.719898 1.400048 22 C 5.973011 4.411848 3.775558 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538077 4.939011 3.764649 2.454369 2.420719 25 C 4.155344 3.756391 2.486704 3.720908 1.399619 26 C 3.866603 6.243161 5.750362 10.265583 6.752705 27 C 4.883016 7.242769 6.558775 10.508374 7.369653 28 C 6.138799 8.536363 7.912791 11.845056 8.751330 29 C 6.585603 8.990815 8.553176 12.888430 9.542915 30 C 5.873504 8.211966 7.955599 12.700150 9.081657 31 C 4.526805 6.845978 6.598000 11.456123 7.748366 32 H 6.799646 7.999907 7.096292 8.866474 7.171579 33 H 5.699177 7.612361 7.191527 11.226158 8.044369 34 H 2.462897 4.205587 3.185709 7.077230 3.780439 35 H 2.119923 4.266239 4.328776 9.791503 5.699084 36 H 3.490189 1.079737 2.208318 6.610868 2.939437 37 H 4.822916 2.753810 2.728974 4.585130 2.160759 38 H 6.860114 5.077911 4.649083 2.674429 3.403839 39 H 6.179635 5.875505 4.633399 2.675656 3.403792 40 H 3.777270 4.022346 2.685851 4.594617 2.150442 41 H 4.905383 7.146767 6.288542 9.751876 6.912501 42 H 7.650969 10.058720 9.631161 13.907530 10.615002 43 H 6.516474 8.769536 8.653840 13.590471 9.854893 44 H 3.359455 5.097873 4.953241 9.791484 6.061264 45 H 2.575752 3.926624 3.505859 8.032523 4.421628 46 H 2.771999 4.808302 4.204383 8.591984 5.104576 47 H 2.697883 4.501960 4.416663 9.466638 5.610879 48 H 3.440269 5.717016 5.413289 10.251243 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008383 9.046007 9.003605 7.910622 6.707480 27 C 8.683874 9.587471 9.346243 8.140945 7.064462 28 C 10.067093 10.970998 10.707350 9.482109 8.429787 29 C 10.820966 11.824537 11.687962 10.518354 9.384615 30 C 10.294412 11.398314 11.424173 10.348645 9.125592 31 C 8.937432 10.065575 10.151214 9.126046 7.870800 32 H 7.926489 8.358637 8.084703 7.338331 6.851626 33 H 9.043256 9.999712 10.059159 9.171692 8.125472 34 H 5.098529 5.984130 5.823889 4.714513 3.533798 35 H 6.793272 8.061613 8.386629 7.535239 6.162731 36 H 2.942347 4.261472 5.271869 5.280245 4.280315 37 H 1.084486 2.133639 3.385884 3.872653 3.401377 38 H 2.147262 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391184 2.142869 1.083571 41 H 8.245489 9.034184 8.660975 7.402964 6.428260 42 H 11.899090 12.891584 12.727150 11.537984 10.426067 43 H 11.020435 12.176498 12.285886 11.256865 10.001126 44 H 6.998500 8.151143 8.472240 7.719706 6.495208 45 H 5.339986 6.428720 6.725876 6.025057 4.851130 46 H 6.463404 7.450193 7.320498 6.160244 4.928951 47 H 6.816520 7.973380 8.115802 7.142594 5.826649 48 H 7.844925 8.947018 8.939313 7.825657 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571960 5.508176 6.292224 7.062068 7.112971 33 H 3.039449 3.519039 3.894043 3.885991 3.446273 34 H 3.197159 3.608521 4.993062 5.876726 5.635442 35 H 2.757149 4.038904 4.997524 5.053976 4.097896 36 H 7.296655 8.317844 9.606329 10.030240 9.206811 37 H 8.305386 9.121425 10.490014 11.129304 10.478466 38 H 10.017199 10.603388 11.987697 12.811008 12.339070 39 H 8.138861 8.185022 9.473513 10.602739 10.574492 40 H 5.903033 6.145357 7.489141 8.493073 8.325106 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748610 3.987481 4.922267 4.980838 4.053187 45 H 3.461188 4.469656 5.690328 6.120462 5.429148 46 H 3.332305 3.678803 4.772517 5.478571 5.250827 47 H 4.011282 4.743906 5.668826 5.992893 5.429102 48 H 2.669412 3.205999 3.958342 4.274006 3.879746 31 32 33 34 35 31 C 0.000000 32 H 6.416059 0.000000 33 H 2.987646 4.161772 0.000000 34 H 4.435529 4.999074 4.917502 0.000000 35 H 2.822258 7.126001 4.727864 3.497592 0.000000 36 H 7.843302 8.811911 8.542833 5.245352 5.211421 37 H 9.099622 8.383460 9.217264 5.628671 6.805515 38 H 10.991850 9.103776 10.832882 7.004694 8.928716 39 H 9.428008 7.387997 9.449269 5.000110 8.073200 40 H 7.128084 6.501647 7.550360 2.758940 5.623676 41 H 3.366856 5.163950 4.095527 3.167663 4.521615 42 H 3.386798 7.822878 4.648126 6.929939 6.061525 43 H 2.135387 7.906584 3.970809 6.557120 4.570425 44 H 2.817163 5.159668 2.705671 3.630508 2.567494 45 H 4.112121 4.598773 3.800786 2.535807 3.068471 46 H 4.260267 7.381399 6.168687 2.655960 3.061226 47 H 4.435384 8.581585 6.759701 3.899526 2.514258 48 H 3.079917 7.835950 5.637729 3.749934 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336678 0.000000 38 H 4.727116 2.458308 0.000000 39 H 6.290735 4.956591 4.301984 0.000000 40 H 4.746279 4.297257 4.956165 2.472958 0.000000 41 H 8.222495 8.794628 10.072397 7.344501 5.464454 42 H 11.094229 12.212399 13.882507 11.581750 9.514888 43 H 9.715159 11.120619 13.085384 11.535256 9.242344 44 H 5.988213 7.000955 8.947588 8.244544 6.076697 45 H 4.832407 5.444049 7.240926 6.600350 4.559981 46 H 5.819320 6.901114 8.477538 6.381359 4.040938 47 H 5.394061 7.007680 8.907835 7.553432 5.155243 48 H 6.714877 8.126430 9.937832 8.087029 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469897 5.977617 4.533260 0.000000 45 H 4.538864 7.175540 6.084903 1.772508 0.000000 46 H 3.518095 6.438936 6.085556 4.762003 4.407698 47 H 4.912431 6.912922 6.010013 4.911732 4.850894 48 H 3.563379 5.175706 4.578549 4.426066 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415607603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991071519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000045 0.000013 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000496 0.000001002 0.000000800 2 9 0.000000357 0.000001601 0.000000905 3 9 -0.000001103 0.000000111 -0.000000324 4 8 -0.000000535 0.000000092 -0.000000381 5 7 0.000001587 0.000000483 -0.000000053 6 7 0.000001099 -0.000001280 0.000000306 7 7 0.000000897 -0.000000513 -0.000000004 8 7 0.000000048 0.000000070 -0.000000457 9 7 -0.000000209 -0.000002930 -0.000001857 10 6 0.000001781 -0.000001479 -0.000000025 11 6 0.000001399 -0.000000329 -0.000000310 12 6 0.000000395 0.000000148 0.000000812 13 6 -0.000000100 0.000000389 -0.000000236 14 6 -0.000000697 0.000001156 0.000000417 15 6 -0.000001376 0.000001114 0.000000288 16 6 -0.000000751 0.000000796 0.000000141 17 6 -0.000000272 0.000000729 0.000000426 18 6 -0.000000116 0.000000430 0.000000518 19 6 -0.000000141 -0.000002307 -0.000001148 20 6 0.000000044 -0.000000453 -0.000000873 21 6 0.000000057 -0.000000704 -0.000000162 22 6 0.000000585 -0.000001412 -0.000000364 23 6 -0.000000186 -0.000001798 -0.000001266 24 6 -0.000000406 -0.000001752 -0.000000869 25 6 -0.000000632 -0.000000783 -0.000000853 26 6 -0.000000129 0.000000657 0.000000209 27 6 -0.000000856 0.000000340 -0.000000051 28 6 -0.000000596 0.000000444 -0.000000071 29 6 -0.000000426 0.000000962 0.000000464 30 6 -0.000000314 0.000001414 0.000000992 31 6 0.000000084 0.000001284 0.000000762 32 1 0.000001865 -0.000001900 -0.000000336 33 1 0.000001669 -0.000000075 0.000001096 34 1 -0.000000361 -0.000000242 0.000000000 35 1 0.000000189 0.000001268 0.000000848 36 1 0.000000074 0.000000743 0.000000593 37 1 0.000000579 -0.000000329 0.000000095 38 1 0.000000617 -0.000001390 -0.000000643 39 1 -0.000000895 -0.000001932 -0.000001441 40 1 -0.000000835 -0.000000918 -0.000000873 41 1 -0.000000714 -0.000000284 -0.000000442 42 1 -0.000000608 0.000001194 0.000000386 43 1 0.000000086 0.000001886 0.000001052 44 1 0.000001551 0.000000544 0.000000811 45 1 0.000000841 0.000000190 0.000000569 46 1 -0.000001348 0.000000618 -0.000000183 47 1 -0.000001336 0.000001654 0.000000293 48 1 -0.000001360 0.000001493 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002930 RMS 0.000000920 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 0.000000619 RMS 0.000000150 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -8.78D-11 DEPred=-1.16D-10 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00254 0.00316 0.00384 0.00507 Eigenvalues --- 0.00775 0.00838 0.01011 0.01136 0.01243 Eigenvalues --- 0.01636 0.01698 0.01847 0.01903 0.02004 Eigenvalues --- 0.02077 0.02132 0.02145 0.02164 0.02175 Eigenvalues --- 0.02188 0.02211 0.02221 0.02229 0.02243 Eigenvalues --- 0.02262 0.02304 0.02331 0.02411 0.02566 Eigenvalues --- 0.02757 0.03189 0.03364 0.04062 0.04660 Eigenvalues --- 0.04747 0.04956 0.05120 0.05475 0.05534 Eigenvalues --- 0.05605 0.05687 0.06019 0.06303 0.07086 Eigenvalues --- 0.07497 0.07740 0.08203 0.08816 0.10889 Eigenvalues --- 0.11683 0.12704 0.13875 0.14627 0.15010 Eigenvalues --- 0.15376 0.15445 0.15717 0.15770 0.15880 Eigenvalues --- 0.15951 0.16004 0.16033 0.16327 0.16542 Eigenvalues --- 0.17699 0.18228 0.18607 0.19669 0.20249 Eigenvalues --- 0.20558 0.21438 0.21916 0.22077 0.22719 Eigenvalues --- 0.23008 0.23186 0.23271 0.23728 0.24475 Eigenvalues --- 0.24866 0.24968 0.25133 0.26128 0.27451 Eigenvalues --- 0.28006 0.28558 0.29316 0.30170 0.31082 Eigenvalues --- 0.32394 0.32702 0.33569 0.34086 0.34369 Eigenvalues --- 0.34632 0.34741 0.34858 0.35242 0.35390 Eigenvalues --- 0.35472 0.35483 0.35546 0.35602 0.35709 Eigenvalues --- 0.35776 0.36032 0.36451 0.36511 0.36936 Eigenvalues --- 0.37110 0.37776 0.39643 0.40356 0.41381 Eigenvalues --- 0.42815 0.43396 0.43769 0.44037 0.45321 Eigenvalues --- 0.45558 0.45970 0.46908 0.47109 0.47426 Eigenvalues --- 0.48200 0.49168 0.49375 0.49875 0.50693 Eigenvalues --- 0.52139 0.52605 0.53251 0.54979 0.59294 Eigenvalues --- 0.60877 0.64404 1.29510 Eigenvalue 1 is 1.97D-05 Eigenvector: D7 D6 D5 D73 D106 1 0.23706 0.22567 0.20528 -0.20119 0.18081 D48 D50 D101 D18 D75 1 0.18062 0.16507 -0.16252 0.16154 -0.16096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-1.21712552D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35400 0.13325 0.00196 0.50638 0.00441 Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 -0.00002 -0.00002 2.55525 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73406 0.00000 0.00000 -0.00002 -0.00002 2.73405 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 -0.00001 -0.00001 2.46148 R14 2.60703 0.00000 0.00000 0.00001 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00001 0.00001 2.04188 R18 2.93587 0.00000 0.00000 -0.00003 -0.00003 2.93585 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00003 0.00003 2.95556 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00002 -0.00002 2.71306 R33 2.64571 0.00000 0.00000 0.00000 0.00001 2.64571 R34 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0.00000 0.00005 0.00005 -0.00863 D124 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.023633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992104 7.926202 6.673653 2 9 0 -2.014782 10.809444 2.836382 3 9 0 2.403515 9.481124 -0.007352 4 8 0 1.073340 8.394762 4.462051 5 7 0 1.118727 11.163812 5.087849 6 7 0 2.143223 10.900629 5.930183 7 7 0 2.713912 12.533232 4.472769 8 7 0 -0.509855 7.358263 6.485059 9 7 0 3.787511 4.284757 11.983309 10 6 0 3.070921 11.746334 5.522267 11 6 0 1.479646 12.132321 4.227506 12 6 0 -0.105590 10.394847 5.142218 13 6 0 -0.065283 9.168663 4.189082 14 6 0 -1.364282 8.316397 4.369051 15 6 0 -1.369616 7.100474 3.431391 16 6 0 -1.497276 7.857320 5.797596 17 6 0 -2.208383 7.236602 8.038600 18 6 0 -0.889776 7.008686 7.764401 19 6 0 2.997260 4.747713 11.271953 20 6 0 0.110827 6.432125 8.681607 21 6 0 -0.107465 6.402918 10.064227 22 6 0 0.833266 5.848516 10.917185 23 6 0 2.017905 5.320029 10.391883 24 6 0 2.251829 5.352233 9.013022 25 6 0 1.301817 5.905448 8.168689 26 6 0 0.057850 9.654041 2.747351 27 6 0 1.183255 9.330983 1.991450 28 6 0 1.306112 9.807443 0.696358 29 6 0 0.343012 10.607073 0.103558 30 6 0 -0.785380 10.935807 0.846428 31 6 0 -0.906419 10.458326 2.140045 32 1 0 4.037448 11.801911 6.002568 33 1 0 0.820436 12.509059 3.458721 34 1 0 0.916327 7.957407 5.317608 35 1 0 -2.220440 8.952059 4.132469 36 1 0 -2.756643 7.023003 8.943928 37 1 0 -1.010501 6.831426 10.484958 38 1 0 0.658998 5.831273 11.986839 39 1 0 3.171014 4.943580 8.609141 40 1 0 1.477071 5.927131 7.099604 41 1 0 1.959021 8.713451 2.423623 42 1 0 0.474298 10.962581 -0.911145 43 1 0 -1.570760 11.558120 0.434473 44 1 0 -0.944897 11.045769 4.894990 45 1 0 -0.214895 10.059211 6.173897 46 1 0 -0.487736 6.482547 3.612503 47 1 0 -2.263860 6.495598 3.598373 48 1 0 -1.361963 7.422358 2.387640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898254 0.000000 3 F 8.727332 5.419650 0.000000 4 O 4.651728 4.243818 4.788018 0.000000 5 N 5.467707 3.874733 5.517535 2.839247 0.000000 6 N 5.980931 5.183524 6.110407 3.095066 1.352177 7 N 7.656842 5.292424 5.429843 4.451801 2.190491 8 N 2.553367 5.242928 7.426013 2.770090 4.368830 9 N 9.349639 12.645332 13.141295 8.990450 10.099067 10 C 7.258055 5.827187 6.012761 4.043195 2.083053 11 C 6.608450 3.987011 5.080985 3.766888 1.344791 12 C 4.095298 3.022215 5.800739 2.419265 1.446795 13 C 4.035230 2.884875 4.878797 1.403531 2.488027 14 C 2.848376 2.997917 5.891162 2.440654 3.845748 15 C 3.718408 3.811396 5.632848 2.950505 5.044445 16 C 1.733993 4.213269 7.179857 2.946285 4.275523 17 C 1.718385 6.313934 9.541742 4.990265 5.932922 18 C 2.539951 6.324300 8.795389 4.084183 5.335080 19 C 8.192658 11.533604 12.246650 7.960980 9.107049 20 C 3.986518 7.605643 9.489512 4.752161 6.026593 21 C 4.705054 8.677389 10.826684 6.061858 6.995284 22 C 6.079292 9.900584 11.619253 6.943325 7.893986 23 C 6.761476 10.172603 11.207476 6.746043 7.942990 24 C 6.292599 9.280949 9.921588 5.599746 7.103897 25 C 4.975574 7.967591 8.991488 4.470800 6.097171 26 C 5.263411 2.374591 3.622214 2.357372 2.980403 27 C 6.428845 3.623147 2.346655 2.644326 3.598766 28 C 7.598801 4.075787 1.343870 4.028684 4.600004 29 C 7.840677 3.615034 2.350688 4.942081 5.074924 30 C 6.919820 2.342502 3.607506 4.794214 4.654811 31 C 5.596011 1.355226 4.064714 3.683674 3.645336 32 H 8.055189 6.902116 6.646422 4.771561 3.124550 33 H 6.773021 3.363697 4.867052 4.242413 2.133711 34 H 4.137108 4.783513 5.734862 0.973607 3.220991 35 H 2.847010 2.274207 6.228884 3.356813 4.117601 36 H 2.454661 7.224238 10.620500 6.052910 6.858144 37 H 4.432982 8.679512 11.347466 6.562151 7.240992 38 H 6.778585 10.754634 12.658017 7.960251 8.731746 39 H 7.115208 9.727569 9.768435 5.788717 7.436576 40 H 4.914391 7.362409 7.999874 3.634403 5.621244 41 H 6.572378 4.511615 2.587767 2.245258 3.715974 42 H 8.874948 4.501436 2.594886 5.985297 6.036863 43 H 7.357881 2.554768 4.505994 5.763635 5.389131 44 H 4.133569 2.332031 6.139458 3.359845 2.075975 45 H 3.537283 3.865417 6.737811 2.712998 2.044062 46 H 4.210302 4.653630 5.518528 2.610604 5.164456 47 H 3.469051 4.387703 6.610523 3.935691 5.954213 48 H 4.613147 3.478491 4.914604 3.343569 5.238648 6 7 8 9 10 6 N 0.000000 7 N 2.261667 0.000000 8 N 4.460388 6.420458 0.000000 9 N 9.116675 11.207058 7.625257 0.000000 10 C 1.319938 1.359452 5.744919 9.896145 0.000000 11 C 2.203749 1.320718 5.643252 11.272221 2.087473 12 C 2.435952 3.601450 3.344771 9.964435 3.472920 13 C 3.302822 4.373183 2.957482 9.972288 4.272885 14 C 4.627956 5.867207 2.474986 10.038527 5.724107 15 C 5.746754 6.875648 3.182849 10.375911 6.758265 16 C 4.746845 6.430663 1.302560 8.885675 6.005719 17 C 6.066876 8.062160 2.305057 7.760468 7.385165 18 C 5.264090 7.371703 1.379587 6.862651 6.569596 19 C 8.192817 10.340381 6.482992 1.159677 9.057870 20 C 5.627476 7.855818 2.463291 5.387989 6.854517 21 C 6.510400 8.763864 3.726265 4.831181 7.699586 22 C 7.218727 9.473793 4.871042 3.508493 8.300392 23 C 7.146017 9.356850 5.080083 2.595367 8.131384 24 C 6.348258 8.508476 4.247547 3.510047 7.330812 25 C 5.538114 7.718896 2.868351 4.832871 6.652010 26 C 4.004146 4.280359 4.423048 11.315587 4.599614 27 C 4.347292 4.330619 5.191412 11.492771 4.675883 28 C 5.411907 4.865502 6.542574 12.808304 5.492107 29 C 6.105449 5.331160 7.211498 13.891175 6.172667 30 C 5.867071 5.286508 6.683479 13.754197 6.114858 31 C 4.884782 4.780547 5.352270 12.531392 5.377511 32 H 2.098961 2.151013 6.376266 9.609336 1.080718 33 H 3.231863 2.148052 6.120383 12.211112 3.147166 34 H 3.247010 4.988310 1.938017 8.134102 4.363500 35 H 5.105904 6.106426 3.316770 10.932286 6.143127 36 H 6.937386 8.959959 3.347610 7.717628 8.244885 37 H 6.873889 9.084506 4.065390 5.634847 8.089662 38 H 8.036440 10.276194 5.828165 3.489887 9.088235 39 H 6.612080 8.655711 4.887865 3.492725 7.471029 40 H 5.152376 7.215996 2.524614 5.646778 6.236303 41 H 4.136864 4.399954 4.942383 10.693190 4.476193 42 H 7.042224 6.038986 8.286344 14.894215 6.981798 43 H 6.665493 5.968006 7.441365 14.662486 6.889577 44 H 3.260241 3.972115 4.039218 10.878935 4.124447 45 H 2.515571 4.194344 2.734766 9.116624 3.750678 46 H 5.640304 6.899376 3.003155 9.652896 6.634658 47 H 6.653120 7.873741 3.486213 10.574217 7.728614 48 H 6.077360 6.861600 4.185575 11.333070 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523586 0.000000 13 C 3.342387 1.553583 0.000000 14 C 4.761222 2.549911 1.564016 0.000000 15 C 5.837087 3.921426 2.559841 1.535482 0.000000 16 C 5.440853 2.967382 2.521417 1.506380 2.487577 17 C 7.217621 4.773393 4.810876 3.917149 4.684916 18 C 6.661488 4.353950 4.257722 3.669287 4.360464 19 C 10.317936 8.893338 8.893314 8.911151 9.277904 20 C 7.362399 5.317639 5.263311 4.931995 5.495741 21 C 8.331404 6.337324 6.493725 6.138080 6.787793 22 C 9.200859 7.409509 7.556331 7.334693 7.902986 23 C 9.203075 7.604078 7.591205 7.529404 7.943156 24 C 8.334688 6.780008 6.573016 6.590068 6.879376 25 C 7.371465 5.594196 5.324924 5.230489 5.568360 26 C 3.217800 2.512149 1.526219 2.538043 3.004377 27 C 3.596567 3.566548 2.532742 3.629368 3.683171 28 C 4.231333 4.701448 3.806295 4.779424 4.686962 29 C 4.541506 5.063040 4.350544 5.133856 5.128724 30 C 4.241896 4.382758 3.848984 4.427789 4.661883 31 C 3.585117 3.107796 2.563063 3.125054 3.627299 32 H 3.130872 4.459237 5.201454 6.632938 7.612543 33 H 1.080518 2.856847 3.532162 4.814572 5.835226 34 H 4.351501 2.648809 1.924648 2.495959 3.085074 35 H 4.879932 2.752058 2.166754 1.092265 2.154943 36 H 8.142230 5.731528 5.869910 4.953891 5.684884 37 H 8.570649 6.485499 6.781900 6.303540 7.067825 38 H 10.029153 8.261939 8.512800 8.264394 8.883796 39 H 8.587051 7.243756 6.918227 7.065633 7.216551 40 H 6.837641 5.128027 4.621420 4.608448 4.789169 41 H 3.895185 3.805321 2.724311 3.871264 3.833682 42 H 5.365142 6.107519 5.433379 6.185720 6.097009 43 H 4.901203 5.065846 4.698197 5.102186 5.375183 44 H 2.739442 1.090531 2.189875 2.811044 4.229405 45 H 3.310240 1.090395 2.180585 2.759703 4.196290 46 H 6.014047 4.218074 2.779591 2.168802 1.091947 47 H 6.795755 4.716537 3.511119 2.172209 1.092442 48 H 5.800311 4.242860 2.824209 2.173776 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431679 0.000000 18 C 2.226557 1.365963 0.000000 19 C 7.735573 6.614217 5.702979 0.000000 20 C 3.596484 2.537593 1.474753 4.228313 0.000000 21 C 4.717097 3.035136 2.503631 3.719896 1.400051 22 C 5.973015 4.411877 3.775568 2.453671 2.420811 23 C 6.316789 5.203143 4.267298 1.435690 2.792623 24 C 5.538070 4.939012 3.764648 2.454360 2.420721 25 C 4.155335 3.756381 2.486697 3.720904 1.399618 26 C 3.866604 6.243168 5.750365 10.265527 6.752700 27 C 4.882999 7.242766 6.558771 10.508316 7.369646 28 C 6.138778 8.536358 7.912787 11.845001 8.751324 29 C 6.585581 8.990805 8.553167 12.888374 9.542905 30 C 5.873496 8.211967 7.955598 12.700097 9.081651 31 C 4.526812 6.845989 6.598005 11.456071 7.748363 32 H 6.799631 7.999867 7.096238 8.866235 7.171486 33 H 5.699193 7.612347 7.191509 11.226025 8.044328 34 H 2.462902 4.205611 3.185730 7.077192 3.780451 35 H 2.119922 4.266239 4.328776 9.791484 5.699082 36 H 3.490200 1.079738 2.208322 6.610904 2.939445 37 H 4.822942 2.753862 2.728997 4.585125 2.160762 38 H 6.860110 5.077934 4.649084 2.674441 3.403832 39 H 6.179612 5.875490 4.633386 2.675653 3.403787 40 H 3.777246 4.022312 2.685829 4.594617 2.150436 41 H 4.905369 7.146769 6.288543 9.751819 6.912499 42 H 7.650945 10.058709 9.631152 13.907473 10.614991 43 H 6.516473 8.769540 8.653840 13.590417 9.854887 44 H 3.359468 5.097885 4.953241 9.791413 6.061249 45 H 2.575738 3.926606 3.505834 8.032442 4.421590 46 H 2.771968 4.808280 4.204369 8.591974 5.104570 47 H 2.697873 4.501975 4.416691 9.466695 5.610922 48 H 3.440248 5.717017 5.413284 10.251223 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407738 1.399503 0.000000 24 C 2.788412 2.425790 1.398934 0.000000 25 C 2.413838 2.788729 2.407922 1.386170 0.000000 26 C 8.008359 9.045965 9.003575 7.910609 6.707483 27 C 8.683850 9.587430 9.346212 8.140932 7.064463 28 C 10.067073 10.970961 10.707322 9.482097 8.429787 29 C 10.820942 11.824498 11.687931 10.518340 9.384611 30 C 10.294391 11.398276 11.424145 10.348633 9.125592 31 C 8.937412 10.065537 10.151187 9.126036 7.870804 32 H 7.926317 8.358419 8.084519 7.338230 6.851572 33 H 9.043156 9.999584 10.059066 9.171657 8.125466 34 H 5.098527 5.984111 5.823874 4.714508 3.533809 35 H 6.793272 8.061605 8.386625 7.535233 6.162727 36 H 2.942401 4.261527 5.271907 5.280250 4.280306 37 H 1.084485 2.133638 3.385886 3.872649 3.401375 38 H 2.147249 1.083894 2.156822 3.407371 3.872594 39 H 3.872386 3.407498 2.156281 1.083983 2.147810 40 H 3.395014 3.872285 3.391191 2.142878 1.083572 41 H 8.245469 9.034145 8.660944 7.402952 6.428265 42 H 11.899066 12.891544 12.727119 11.537968 10.426062 43 H 11.020414 12.176460 12.285859 11.256853 10.001125 44 H 6.998455 8.151082 8.472198 7.719689 6.495209 45 H 5.339915 6.428637 6.725820 6.025031 4.851119 46 H 6.463412 7.450196 7.320497 6.160230 4.928932 47 H 6.816590 7.973450 8.115865 7.142630 5.826673 48 H 7.844936 8.947019 8.939307 7.825637 6.543491 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405880 1.385413 0.000000 29 C 2.824752 2.428693 1.385057 0.000000 30 C 2.442840 2.786047 2.381190 1.390392 0.000000 31 C 1.394815 2.379016 2.720877 2.393843 1.384227 32 H 5.571982 5.508264 6.292373 7.062210 7.113057 33 H 3.039524 3.519189 3.894259 3.886207 3.446424 34 H 3.197151 3.608502 4.993047 5.876712 5.635435 35 H 2.757161 4.038896 4.997510 5.053957 4.097892 36 H 7.296664 8.317843 9.606326 10.030233 9.206814 37 H 8.305366 9.121405 10.489998 11.129284 10.478449 38 H 10.017140 10.603330 11.987645 12.810952 12.339014 39 H 8.138847 8.185006 9.473498 10.602721 10.574477 40 H 5.903063 6.145386 7.489165 8.493091 8.325126 41 H 2.145684 1.081634 2.146288 3.402938 3.867576 42 H 3.907722 3.404378 2.147167 1.083164 2.162537 43 H 3.409881 3.868968 3.377846 2.162526 1.083421 44 H 2.748593 3.987489 4.922296 4.980862 4.053195 45 H 3.461181 4.469676 5.690367 6.120493 5.429162 46 H 3.332346 3.678805 4.772496 5.478554 5.250837 47 H 4.011276 4.743860 5.668748 5.992807 5.429048 48 H 2.669395 3.205924 3.958243 4.273919 3.879705 31 32 33 34 35 31 C 0.000000 32 H 6.416083 0.000000 33 H 2.987714 4.161775 0.000000 34 H 4.435528 4.999078 4.917539 0.000000 35 H 2.822277 7.126015 4.727908 3.497598 0.000000 36 H 7.843316 8.811881 8.542822 5.245381 5.211421 37 H 9.099605 8.383277 9.217149 5.628677 6.805524 38 H 10.991793 9.103513 10.832713 7.004663 8.928695 39 H 9.427995 7.387939 9.449260 5.000096 8.073183 40 H 7.128111 6.501697 7.550428 2.758978 5.623670 41 H 3.366861 5.164039 4.095661 3.167643 4.521613 42 H 3.386800 7.823038 4.648347 6.929922 6.061506 43 H 2.135386 7.906650 3.970917 6.557114 4.570428 44 H 2.817142 5.159674 2.705640 3.630529 2.567503 45 H 4.112111 4.598780 3.800769 2.535838 3.068457 46 H 4.260311 7.381418 6.168776 2.655934 3.061228 47 H 4.435378 8.581584 6.759740 3.899518 2.514228 48 H 3.079923 7.835932 5.637784 3.749879 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336768 0.000000 38 H 4.727170 2.458288 0.000000 39 H 6.290724 4.956584 4.301984 0.000000 40 H 4.746241 4.297253 4.956158 2.472958 0.000000 41 H 8.222499 8.794612 10.072344 7.344487 5.464490 42 H 11.094220 12.212380 13.882450 11.581731 9.514904 43 H 9.715165 11.120601 13.085326 11.535240 9.242363 44 H 5.988236 7.000909 8.947501 8.244535 6.076734 45 H 4.832403 5.443972 7.240818 6.600339 4.560018 46 H 5.819289 6.901133 8.477538 6.381321 4.040894 47 H 5.394066 7.007763 8.907906 7.553438 5.155224 48 H 6.714874 8.126456 9.937830 8.086983 5.700738 41 42 43 44 45 41 H 0.000000 42 H 4.287617 0.000000 43 H 4.950577 2.519447 0.000000 44 H 4.469911 5.977645 4.533257 0.000000 45 H 4.538892 7.175575 6.084907 1.772513 0.000000 46 H 3.518094 6.438913 6.085578 4.762012 4.407687 47 H 4.912396 6.912828 6.009973 4.911714 4.850868 48 H 3.563306 5.175618 4.578536 4.426043 4.754419 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774206 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321873 0.0729806 0.0655231 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5409871732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985338224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000073 -0.000003 0.000002 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 6.66D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000002867 0.000002474 0.000000725 2 9 0.000000348 0.000001952 0.000001151 3 9 -0.000001175 -0.000001130 -0.000001195 4 8 -0.000001833 -0.000001830 -0.000005363 5 7 0.000009317 0.000006105 0.000000478 6 7 0.000007232 -0.000007280 0.000012117 7 7 -0.000006987 0.000000614 -0.000002208 8 7 0.000004950 -0.000001877 0.000002554 9 7 -0.000005926 0.000000222 -0.000004682 10 6 -0.000001812 -0.000007226 -0.000003372 11 6 0.000002190 0.000007747 -0.000008425 12 6 -0.000009676 0.000004569 0.000000180 13 6 -0.000002343 -0.000006018 0.000000684 14 6 0.000010791 0.000000792 0.000001541 15 6 -0.000003053 0.000000477 -0.000002237 16 6 -0.000006111 0.000003230 0.000004683 17 6 0.000001422 -0.000000407 -0.000002134 18 6 -0.000000598 0.000000703 -0.000000242 19 6 0.000010519 -0.000008981 0.000004297 20 6 0.000001323 0.000000044 0.000000155 21 6 -0.000000260 -0.000000920 -0.000003569 22 6 -0.000001467 -0.000000948 -0.000000730 23 6 -0.000006431 0.000002834 -0.000002717 24 6 -0.000002281 -0.000001210 -0.000006217 25 6 -0.000000370 -0.000003427 0.000000205 26 6 -0.000000611 0.000000426 -0.000003407 27 6 0.000001583 -0.000000310 -0.000002593 28 6 -0.000002975 0.000002591 0.000005671 29 6 0.000002020 0.000001178 -0.000000591 30 6 0.000000873 0.000002363 0.000003543 31 6 -0.000000055 -0.000001170 -0.000000583 32 1 0.000001088 -0.000001332 0.000000938 33 1 0.000004074 -0.000001131 0.000001826 34 1 -0.000001486 -0.000000157 0.000004349 35 1 -0.000001470 0.000003768 0.000000133 36 1 0.000000800 0.000001579 0.000000873 37 1 -0.000000101 0.000000451 0.000000069 38 1 0.000001722 -0.000001897 0.000001560 39 1 0.000001460 -0.000002124 -0.000001325 40 1 0.000000832 -0.000000538 0.000000232 41 1 -0.000002611 0.000000683 -0.000000762 42 1 -0.000001424 0.000000940 0.000000433 43 1 -0.000001131 0.000001537 0.000000149 44 1 0.000004458 -0.000001048 0.000003039 45 1 0.000001165 0.000000466 0.000001938 46 1 -0.000001195 0.000001496 -0.000000030 47 1 -0.000000768 0.000001277 -0.000000196 48 1 -0.000001150 0.000000442 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012117 RMS 0.000003471 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 0.000008839 RMS 0.000001936 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 2.07D-09 DEPred=-3.02D-11 R=-6.85D+01 Trust test=-6.85D+01 RLast= 3.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00250 0.00344 0.00434 0.00553 Eigenvalues --- 0.00663 0.00818 0.00891 0.01171 0.01417 Eigenvalues --- 0.01599 0.01818 0.01840 0.01950 0.02013 Eigenvalues --- 0.02054 0.02130 0.02148 0.02160 0.02175 Eigenvalues --- 0.02191 0.02214 0.02219 0.02238 0.02246 Eigenvalues --- 0.02288 0.02315 0.02358 0.02414 0.02499 Eigenvalues --- 0.02652 0.03142 0.03433 0.04460 0.04651 Eigenvalues --- 0.04800 0.05014 0.05162 0.05347 0.05526 Eigenvalues --- 0.05613 0.05887 0.06508 0.06610 0.06920 Eigenvalues --- 0.07379 0.07755 0.08309 0.09011 0.11591 Eigenvalues --- 0.11964 0.13460 0.14445 0.14981 0.15325 Eigenvalues --- 0.15442 0.15683 0.15740 0.15792 0.15928 Eigenvalues --- 0.15978 0.16006 0.16040 0.16492 0.17116 Eigenvalues --- 0.17736 0.18591 0.19577 0.19919 0.20596 Eigenvalues --- 0.21453 0.21801 0.21877 0.22135 0.22787 Eigenvalues --- 0.23118 0.23271 0.23672 0.24440 0.24861 Eigenvalues --- 0.24964 0.25110 0.25549 0.26212 0.27645 Eigenvalues --- 0.28730 0.29164 0.29936 0.30203 0.32263 Eigenvalues --- 0.32334 0.33035 0.33839 0.34154 0.34406 Eigenvalues --- 0.34615 0.34649 0.35089 0.35258 0.35385 Eigenvalues --- 0.35489 0.35502 0.35546 0.35595 0.35700 Eigenvalues --- 0.35954 0.36048 0.36401 0.36696 0.37268 Eigenvalues --- 0.37687 0.39086 0.39186 0.40249 0.40558 Eigenvalues --- 0.42583 0.42910 0.43736 0.44003 0.45094 Eigenvalues --- 0.45936 0.46073 0.46806 0.47308 0.47569 Eigenvalues --- 0.48461 0.48944 0.49365 0.50136 0.50790 Eigenvalues --- 0.52045 0.52657 0.52955 0.55247 0.59212 Eigenvalues --- 0.60475 0.65286 1.28180 Eigenvalue 1 is 1.12D-05 Eigenvector: D76 D75 D65 D67 D63 1 0.31060 0.30999 -0.28844 -0.28162 -0.28051 D74 D73 D66 D68 D64 1 0.27695 0.27634 -0.21688 -0.21005 -0.20894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-1.63523978D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00409 0.27266 0.16030 0.00336 0.55959 Iteration 1 RMS(Cart)= 0.00006788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55525 0.00001 0.00002 0.00000 0.00002 2.55526 R8 2.54129 0.00001 0.00001 0.00000 0.00001 2.54130 R9 2.73405 0.00001 0.00002 0.00000 0.00002 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56899 0.00001 0.00001 0.00000 0.00001 2.56900 R12 2.49579 -0.00001 -0.00001 0.00000 -0.00001 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60704 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 -0.00001 0.00000 -0.00001 2.04188 R18 2.93585 0.00001 0.00003 0.00000 0.00003 2.93587 R19 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95556 -0.00001 -0.00003 0.00000 -0.00003 2.95553 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71306 0.00001 0.00002 0.00000 0.00002 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04826 0.00000 0.00001 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00001 0.00000 0.00000 2.64361 R40 2.61948 0.00000 -0.00001 0.00000 -0.00001 2.61948 R41 2.04843 0.00000 0.00001 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 -0.00001 0.00000 -0.00001 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91279 0.00001 0.00001 0.00000 0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25743 0.00000 -0.00001 0.00000 -0.00001 2.25741 A6 1.78778 -0.00001 -0.00002 0.00000 -0.00002 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 -0.00001 0.00000 -0.00001 1.95816 A9 2.00962 0.00000 0.00001 0.00000 0.00001 2.00963 A10 2.12254 0.00000 -0.00001 0.00000 -0.00001 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92904 0.00000 -0.00001 0.00000 -0.00001 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 -0.00001 0.00000 -0.00001 1.85873 A18 1.93048 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91444 0.00000 0.00001 0.00000 0.00001 1.91445 A22 1.92938 0.00000 -0.00001 0.00000 -0.00001 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90777 0.00000 -0.00001 0.00000 -0.00002 1.90776 A26 1.92731 0.00000 0.00001 0.00000 0.00001 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91503 0.00000 0.00001 0.00000 0.00001 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92200 0.00000 -0.00002 0.00000 -0.00001 1.92199 A34 1.92619 0.00000 0.00001 0.00000 0.00001 1.92620 A35 1.92852 0.00000 0.00001 0.00000 0.00001 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 -0.00001 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98458 0.00000 0.00001 0.00000 0.00001 1.98459 A40 2.14495 0.00000 0.00001 0.00000 0.00001 2.14496 A41 2.15357 0.00000 -0.00002 0.00000 -0.00001 2.15356 A42 1.92600 0.00000 0.00001 0.00000 0.00001 1.92600 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11363 0.00000 -0.00001 0.00000 -0.00002 2.11361 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07914 0.00000 0.00001 0.00000 0.00001 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 -0.00001 0.00000 -0.00001 2.08832 A55 2.09984 0.00000 0.00002 0.00000 0.00002 2.09986 A56 2.09498 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09193 0.00000 -0.00001 0.00000 -0.00001 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A60 2.08858 0.00000 -0.00001 0.00000 -0.00001 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A62 2.09979 0.00000 0.00001 0.00000 0.00001 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08480 0.00000 0.00001 0.00000 0.00001 2.08481 A65 2.09221 0.00000 -0.00001 0.00000 -0.00001 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00001 0.00000 0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13765 0.00000 0.00001 0.00000 0.00001 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10151 0.00000 0.00001 0.00000 0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14097 0.00000 -0.00005 0.00000 -0.00005 3.14093 A85 3.14257 0.00000 0.00001 0.00000 0.00000 3.14258 D1 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D2 3.12813 0.00000 -0.00002 0.00000 -0.00002 3.12810 D3 0.00818 0.00000 0.00001 0.00000 0.00000 0.00819 D4 -3.11229 0.00000 -0.00002 0.00000 -0.00003 -3.11231 D5 1.24838 0.00000 -0.00007 0.00000 -0.00007 1.24831 D6 -0.86625 0.00000 -0.00008 0.00000 -0.00008 -0.86633 D7 -2.96646 0.00000 -0.00008 0.00000 -0.00008 -2.96654 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08555 0.00000 -0.00003 0.00000 -0.00002 3.08552 D10 -0.00682 0.00000 -0.00001 0.00000 -0.00001 -0.00683 D11 3.14113 0.00000 -0.00003 0.00000 -0.00003 3.14110 D12 -3.08010 0.00000 0.00002 -0.00001 0.00001 -3.08008 D13 0.06786 0.00000 0.00000 -0.00001 -0.00001 0.06785 D14 -1.59131 0.00000 -0.00001 -0.00001 -0.00002 -1.59133 D15 2.55003 0.00000 -0.00002 -0.00001 -0.00003 2.55000 D16 0.50561 0.00000 -0.00002 -0.00001 -0.00002 0.50559 D17 1.47522 0.00000 -0.00004 0.00000 -0.00004 1.47518 D18 -0.66662 0.00000 -0.00005 0.00000 -0.00005 -0.66667 D19 -2.71104 0.00000 -0.00005 0.00000 -0.00005 -2.71109 D20 -0.00270 0.00000 0.00001 0.00000 0.00001 -0.00269 D21 3.13205 0.00000 -0.00003 0.00000 -0.00003 3.13202 D22 -0.00119 0.00000 -0.00002 0.00000 -0.00002 -0.00121 D23 -3.13582 0.00000 0.00003 0.00000 0.00003 -3.13579 D24 0.00475 0.00000 0.00002 0.00000 0.00002 0.00477 D25 3.13968 0.00000 0.00004 0.00000 0.00004 3.13972 D26 -0.00820 0.00000 0.00001 0.00000 0.00001 -0.00819 D27 -3.13625 0.00000 0.00002 0.00000 0.00002 -3.13623 D28 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D29 -3.13694 0.00000 -0.00001 0.00000 -0.00002 -3.13695 D30 0.94367 0.00000 0.00001 0.00000 0.00001 0.94368 D31 3.06663 0.00000 0.00001 0.00000 0.00001 3.06664 D32 -1.10041 0.00000 0.00001 0.00000 0.00001 -1.10040 D33 3.06947 0.00000 0.00002 -0.00001 0.00001 3.06948 D34 -1.09076 0.00000 0.00001 -0.00001 0.00001 -1.09075 D35 1.02538 0.00000 0.00002 -0.00001 0.00001 1.02539 D36 -1.11841 0.00000 0.00002 0.00000 0.00002 -1.11839 D37 1.00454 0.00000 0.00002 0.00000 0.00002 1.00456 D38 3.12069 0.00000 0.00002 0.00000 0.00002 3.12071 D39 -1.03818 0.00000 0.00000 0.00000 -0.00001 -1.03819 D40 1.09353 0.00000 0.00001 0.00000 0.00001 1.09354 D41 -3.12669 0.00000 0.00000 0.00000 0.00000 -3.12669 D42 3.13101 0.00000 -0.00001 0.00000 -0.00002 3.13100 D43 -1.02046 0.00000 0.00000 0.00000 0.00000 -1.02046 D44 1.04251 0.00000 -0.00001 0.00000 -0.00001 1.04250 D45 1.02666 0.00000 0.00000 0.00000 -0.00001 1.02666 D46 -3.12481 0.00000 0.00001 0.00000 0.00001 -3.12480 D47 -1.06184 0.00000 0.00000 0.00000 0.00000 -1.06184 D48 -0.03067 0.00000 -0.00006 0.00000 -0.00006 -0.03073 D49 -3.13922 0.00000 -0.00002 0.00000 -0.00002 -3.13924 D50 2.04201 0.00000 -0.00006 0.00000 -0.00006 2.04195 D51 -1.06654 0.00000 -0.00001 0.00000 -0.00002 -1.06656 D52 -2.13219 0.00000 -0.00005 0.00000 -0.00006 -2.13225 D53 1.04244 0.00000 -0.00001 0.00000 -0.00001 1.04243 D54 1.00529 0.00000 -0.00004 0.00000 -0.00003 1.00526 D55 3.10229 0.00000 -0.00004 0.00000 -0.00004 3.10225 D56 -1.08950 0.00000 -0.00003 0.00000 -0.00002 -1.08952 D57 -1.13321 0.00000 -0.00005 0.00000 -0.00005 -1.13325 D58 0.96379 0.00000 -0.00005 0.00000 -0.00005 0.96374 D59 3.05519 0.00000 -0.00004 0.00000 -0.00004 3.05515 D60 3.08320 0.00000 -0.00005 0.00000 -0.00005 3.08315 D61 -1.10299 0.00000 -0.00005 0.00000 -0.00005 -1.10304 D62 0.98841 0.00000 -0.00004 0.00000 -0.00004 0.98838 D63 2.36831 0.00000 0.00000 0.00001 0.00001 2.36831 D64 -0.78805 0.00000 -0.00002 0.00000 -0.00001 -0.78806 D65 -1.76650 0.00000 0.00001 0.00001 0.00002 -1.76648 D66 1.36033 0.00000 -0.00001 0.00000 0.00000 1.36033 D67 0.30830 0.00000 0.00001 0.00001 0.00002 0.30832 D68 -2.84805 0.00000 -0.00001 0.00001 0.00000 -2.84806 D69 -0.01461 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13812 0.00000 0.00001 0.00000 0.00001 3.13813 D71 3.10375 0.00000 0.00003 0.00000 0.00003 3.10378 D72 -0.02670 0.00000 0.00004 0.00000 0.00004 -0.02666 D73 2.83215 0.00000 0.00007 0.00000 0.00006 2.83222 D74 -0.30763 0.00000 0.00005 0.00000 0.00005 -0.30758 D75 -0.32109 0.00000 0.00005 0.00000 0.00005 -0.32104 D76 2.82231 0.00000 0.00004 0.00000 0.00004 2.82235 D77 3.13163 0.00000 -0.00002 0.00000 -0.00002 3.13161 D78 -0.02912 0.00000 -0.00003 0.00000 -0.00002 -0.02914 D79 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11068 0.00000 -0.00001 0.00000 -0.00001 3.11067 D81 -3.13525 0.00000 0.00001 0.00000 0.00001 -3.13524 D82 0.00035 0.00000 0.00004 0.00000 0.00004 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13947 0.00000 0.00002 0.00000 0.00002 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11542 0.00000 0.00001 0.00000 0.00001 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13872 0.00000 0.00002 0.00000 0.00002 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00691 0.00000 0.00002 0.00000 0.00002 0.00693 D92 -3.13085 0.00000 0.00001 0.00000 0.00001 -3.13084 D93 3.14088 0.00000 -0.00002 0.00000 -0.00002 3.14086 D94 0.00212 0.00000 -0.00004 0.00000 -0.00004 0.00208 D95 -0.00455 0.00000 -0.00001 0.00000 -0.00001 -0.00456 D96 3.13987 0.00000 -0.00002 0.00000 -0.00002 3.13985 D97 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D98 -3.13562 0.00000 -0.00002 0.00000 -0.00002 -3.13564 D99 3.13870 0.00000 0.00002 0.00000 0.00002 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10892 0.00000 0.00006 0.00000 0.00006 -3.10886 D102 0.02622 0.00000 0.00005 0.00000 0.00005 0.02626 D103 0.00141 0.00000 0.00002 0.00000 0.00002 0.00142 D104 3.13654 0.00000 0.00001 0.00000 0.00001 3.13655 D105 -0.02326 0.00000 -0.00003 0.00000 -0.00003 -0.02330 D106 3.10765 0.00000 -0.00006 0.00000 -0.00006 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00188 0.00000 -0.00002 0.00000 -0.00002 -0.00190 D109 3.13966 0.00000 0.00002 0.00000 0.00002 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00458 0.00000 0.00003 0.00000 0.00003 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14067 0.00000 -0.00003 0.00000 -0.00003 -3.14070 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13968 0.00000 0.00002 0.00000 0.00002 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14118 0.00000 0.00003 0.00000 0.00003 3.14121 D119 -3.14012 0.00000 -0.00002 0.00000 -0.00002 -3.14014 D120 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D121 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13198 D122 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D123 -0.00863 0.00000 -0.00005 0.00000 -0.00005 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.046469D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926227 6.673692 2 9 0 -2.014837 10.809364 2.836354 3 9 0 2.403554 9.481218 -0.007309 4 8 0 1.073321 8.394743 4.462051 5 7 0 1.118733 11.163832 5.087792 6 7 0 2.143235 10.900677 5.930142 7 7 0 2.713911 12.533204 4.472618 8 7 0 -0.509837 7.358288 6.485084 9 7 0 3.787398 4.284626 11.983380 10 6 0 3.070928 11.746351 5.522153 11 6 0 1.479648 12.132290 4.227382 12 6 0 -0.105595 10.394867 5.142200 13 6 0 -0.065297 9.168650 4.189082 14 6 0 -1.364278 8.316394 4.369073 15 6 0 -1.369623 7.100462 3.431416 16 6 0 -1.497271 7.857343 5.797630 17 6 0 -2.208358 7.236620 8.038627 18 6 0 -0.889752 7.008707 7.764424 19 6 0 2.997209 4.747613 11.271979 20 6 0 0.110849 6.432131 8.681621 21 6 0 -0.107488 6.402859 10.064231 22 6 0 0.833220 5.848426 10.917195 23 6 0 2.017880 5.319981 10.391899 24 6 0 2.251856 5.352256 9.013045 25 6 0 1.301862 5.905494 8.168712 26 6 0 0.057828 9.654018 2.747343 27 6 0 1.183259 9.331008 1.991463 28 6 0 1.306136 9.807513 0.696394 29 6 0 0.343035 10.607135 0.103588 30 6 0 -0.785388 10.935814 0.846437 31 6 0 -0.906451 10.458285 2.140033 32 1 0 4.037452 11.801970 6.002456 33 1 0 0.820447 12.508972 3.458567 34 1 0 0.916328 7.957459 5.317654 35 1 0 -2.220438 8.952060 4.132489 36 1 0 -2.756606 7.023040 8.943967 37 1 0 -1.010541 6.831344 10.484949 38 1 0 0.658934 5.831125 11.986847 39 1 0 3.171074 4.943649 8.609185 40 1 0 1.477165 5.927247 7.099637 41 1 0 1.959026 8.713485 2.423642 42 1 0 0.474328 10.962666 -0.911105 43 1 0 -1.570786 11.558098 0.434469 44 1 0 -0.944899 11.045784 4.894981 45 1 0 -0.214874 10.059258 6.173892 46 1 0 -0.487716 6.482567 3.612507 47 1 0 -2.263841 6.495559 3.598431 48 1 0 -1.362009 7.422332 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898231 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467729 3.874774 5.517428 2.839273 0.000000 6 N 5.980955 5.183572 6.110315 3.095111 1.352187 7 N 7.656857 5.292451 5.429612 4.451798 2.190482 8 N 2.553376 5.242917 7.426025 2.770071 4.368848 9 N 9.349628 12.645402 13.141393 8.990532 10.099227 10 C 7.258073 5.827217 6.012584 4.043208 2.083042 11 C 6.608470 3.987044 5.080786 3.766886 1.344796 12 C 4.095306 3.022240 5.800691 2.419285 1.446805 13 C 4.035225 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997891 5.891188 2.440629 3.845751 15 C 3.718421 3.811346 5.632912 2.950482 5.044450 16 C 1.733991 4.213248 7.179883 2.946271 4.275537 17 C 1.718385 6.313921 9.541753 4.990247 5.932955 18 C 2.539957 6.324292 8.795396 4.084166 5.335113 19 C 8.192654 11.533655 12.246705 7.961032 9.107180 20 C 3.986522 7.605646 9.489517 4.752154 6.026644 21 C 4.705035 8.677411 10.826705 6.061875 6.995386 22 C 6.079276 9.900622 11.619290 6.943361 7.894111 23 C 6.761465 10.172629 11.207505 6.746069 7.943085 24 C 6.292607 9.280959 9.921599 5.599752 7.103942 25 C 4.975590 7.967588 8.991487 4.470786 6.097190 26 C 5.263412 2.374592 3.622209 2.357376 2.980395 27 C 6.428861 3.623147 2.346651 2.644330 3.598703 28 C 7.598823 4.075782 1.343872 4.028684 4.599902 29 C 7.840703 3.615033 2.350686 4.942084 5.074830 30 C 6.919832 2.342500 3.607504 4.794216 4.654756 31 C 5.596006 1.355226 4.064711 3.683676 3.645332 32 H 8.055213 6.902149 6.646261 4.771595 3.124540 33 H 6.773038 3.363725 4.866808 4.242382 2.133717 34 H 4.137098 4.783506 5.734885 0.973612 3.220968 35 H 2.847016 2.274162 6.228903 3.356793 4.117596 36 H 2.454659 7.224223 10.620510 6.052890 6.858170 37 H 4.432945 8.679531 11.347483 6.562164 7.241103 38 H 6.778575 10.754694 12.658067 7.960302 8.731904 39 H 7.115232 9.727581 9.768448 5.788725 7.436598 40 H 4.914430 7.362385 7.999849 3.634348 5.621194 41 H 6.572389 4.511610 2.587767 2.245258 3.715910 42 H 8.874976 4.501432 2.594889 5.985301 6.036762 43 H 7.357888 2.554768 4.505993 5.763639 5.389098 44 H 4.133577 2.332081 6.139418 3.359860 2.075979 45 H 3.537311 3.865447 6.737770 2.713016 2.044066 46 H 4.210335 4.653567 5.518552 2.610551 5.164435 47 H 3.469063 4.387673 6.610604 3.935655 5.954223 48 H 4.613152 3.478433 4.914708 3.343578 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460412 6.420462 0.000000 9 N 9.116857 11.207272 7.625279 0.000000 10 C 1.319937 1.359457 5.744930 9.896369 0.000000 11 C 2.203772 1.320711 5.643259 11.272402 2.087475 12 C 2.435966 3.601449 3.344782 9.964546 3.472920 13 C 3.302850 4.373170 2.957474 9.972363 4.272883 14 C 4.627969 5.867182 2.474983 10.038555 5.724094 15 C 5.746776 6.875612 3.182859 10.375927 6.758251 16 C 4.746865 6.430660 1.302565 8.885692 6.005723 17 C 6.066909 8.062193 2.305054 7.760440 7.385200 18 C 5.264126 7.371732 1.379584 6.862648 6.569629 19 C 8.192966 10.340552 6.483006 1.159674 9.058051 20 C 5.627534 7.855873 2.463289 5.387986 6.854579 21 C 6.510515 8.763992 3.726261 4.831167 7.699721 22 C 7.218869 9.473955 4.871046 3.508473 8.300562 23 C 7.146128 9.356972 5.080083 2.595374 8.131517 24 C 6.348312 8.508524 4.247552 3.510073 7.330870 25 C 5.538136 7.718907 2.868355 4.832887 6.652028 26 C 4.004159 4.280310 4.423046 11.315672 4.599586 27 C 4.347253 4.330483 5.191419 11.492863 4.675783 28 C 5.411826 4.865294 6.542583 12.808395 5.491951 29 C 6.105376 5.330967 7.211511 13.891263 6.172524 30 C 5.867037 5.286391 6.683485 13.754278 6.114774 31 C 4.884795 4.780509 5.352266 12.531470 5.377489 32 H 2.098956 2.151015 6.376291 9.609601 1.080719 33 H 3.231882 2.148044 6.120376 12.211269 3.147164 34 H 3.246995 4.988270 1.938001 8.134165 4.363465 35 H 5.105909 6.106396 3.316771 10.932315 6.143108 36 H 6.937410 8.959991 3.347606 7.717572 8.244916 37 H 6.874012 9.084651 4.065378 5.634828 8.089811 38 H 8.036615 10.276402 5.828177 3.489836 9.088448 39 H 6.612103 8.655722 4.887881 3.492758 7.471047 40 H 5.152317 7.215916 2.524625 5.646798 6.236226 41 H 4.136821 4.399819 4.942384 10.693284 4.476089 42 H 7.042141 6.038775 8.286359 14.894307 6.981640 43 H 6.665477 5.967924 7.441369 14.662567 6.889520 44 H 3.260244 3.972115 4.039225 10.879030 4.124441 45 H 2.515568 4.194345 2.734791 9.116726 3.750673 46 H 5.640304 6.899306 3.003178 9.652929 6.634615 47 H 6.653139 7.873714 3.486201 10.574170 7.728601 48 H 6.077401 6.861574 4.185593 11.333112 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342377 1.553597 0.000000 14 C 4.761203 2.549913 1.563998 0.000000 15 C 5.837054 3.921435 2.559829 1.535487 0.000000 16 C 5.440855 2.967386 2.521409 1.506384 2.487596 17 C 7.217657 4.773409 4.810868 3.917143 4.684913 18 C 6.661518 4.353968 4.257716 3.669281 4.360464 19 C 10.318082 8.893428 8.893365 8.911167 9.277906 20 C 7.362450 5.317672 5.263314 4.931990 5.495736 21 C 8.331518 6.337391 6.493747 6.138075 6.787773 22 C 9.201001 7.409593 7.556369 7.334696 7.902973 23 C 9.203179 7.604140 7.591232 7.529403 7.943148 24 C 8.334731 6.780040 6.573026 6.590070 6.879383 25 C 7.371477 5.594209 5.324919 5.230487 5.568370 26 C 3.217750 2.512151 1.526222 2.538037 3.004368 27 C 3.596437 3.566522 2.532742 3.629382 3.683206 28 C 4.231142 4.701399 3.806290 4.779447 4.687020 29 C 4.541328 5.062996 4.350544 5.133885 5.128781 30 C 4.241784 4.382729 3.848984 4.427803 4.661907 31 C 3.585078 3.107796 2.563065 3.125047 3.627282 32 H 3.130872 4.459239 5.201466 6.632938 7.612548 33 H 1.080514 2.856853 3.532130 4.814535 5.835163 34 H 4.351464 2.648786 1.924641 2.495957 3.085110 35 H 4.879908 2.752048 2.166736 1.092269 2.154949 36 H 8.142264 5.731537 5.869899 4.953887 5.684887 37 H 8.570777 6.485568 6.781919 6.303527 7.067793 38 H 10.029335 8.262049 8.512856 8.264408 8.883786 39 H 8.587064 7.243777 6.918239 7.065647 7.216581 40 H 6.837574 5.127993 4.621386 4.608449 4.789204 41 H 3.895062 3.805294 2.724305 3.871270 3.833713 42 H 5.364954 6.107471 5.433378 6.185750 6.097070 43 H 4.901126 5.065829 4.698200 5.102195 5.375191 44 H 2.739455 1.090524 2.189892 2.811054 4.229419 45 H 3.310253 1.090397 2.180603 2.759724 4.196319 46 H 6.013981 4.218065 2.779554 2.168797 1.091947 47 H 6.795736 4.716550 3.511108 2.172221 1.092441 48 H 5.800285 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717086 3.035108 2.503618 3.719898 1.400049 22 C 5.973012 4.411851 3.775559 2.453673 2.420810 23 C 6.316786 5.203122 4.267287 1.435700 2.792614 24 C 5.538078 4.939011 3.764649 2.454370 2.420719 25 C 4.155344 3.756389 2.486704 3.720909 1.399619 26 C 3.866604 6.243165 5.750363 10.265583 6.752705 27 C 4.883016 7.242771 6.558775 10.508373 7.369652 28 C 6.138800 8.536366 7.912792 11.845054 8.751329 29 C 6.585605 8.990819 8.553177 12.888429 9.542915 30 C 5.873506 8.211972 7.955602 12.700150 9.081658 31 C 4.526807 6.845984 6.598002 11.456124 7.748367 32 H 6.799647 7.999910 7.096283 8.866451 7.171563 33 H 5.699182 7.612378 7.191529 11.226148 8.044366 34 H 2.462897 4.205588 3.185708 7.077229 3.780437 35 H 2.119923 4.266240 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939439 37 H 4.822918 2.753816 2.728976 4.585130 2.160759 38 H 6.860116 5.077915 4.649085 2.674428 3.403840 39 H 6.179635 5.875503 4.633399 2.675656 3.403791 40 H 3.777269 4.022343 2.685851 4.594618 2.150442 41 H 4.905382 7.146767 6.288541 9.751874 6.912499 42 H 7.650971 10.058724 9.631163 13.907529 10.615002 43 H 6.516479 8.769544 8.653843 13.590472 9.854895 44 H 3.359471 5.097899 4.953255 9.791491 6.061275 45 H 2.575761 3.926639 3.505867 8.032530 4.421635 46 H 2.771999 4.808300 4.204387 8.591990 5.104581 47 H 2.697881 4.501954 4.416666 9.466642 5.610882 48 H 3.440267 5.717013 5.413290 10.251246 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008384 9.046007 9.003605 7.910622 6.707480 27 C 8.683874 9.587470 9.346242 8.140944 7.064461 28 C 10.067093 10.970997 10.707349 9.482108 8.429786 29 C 10.820966 11.824537 11.687961 10.518354 9.384615 30 C 10.294413 11.398314 11.424173 10.348645 9.125592 31 C 8.937434 10.065576 10.151215 9.126046 7.870801 32 H 7.926471 8.358615 8.084681 7.338312 6.851609 33 H 9.043255 9.999708 10.059151 9.171681 8.125462 34 H 5.098526 5.984128 5.823888 4.714513 3.533798 35 H 6.793272 8.061613 8.386629 7.535239 6.162731 36 H 2.942354 4.261478 5.271872 5.280245 4.280314 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245488 9.034182 8.660973 7.402962 6.428259 42 H 11.899090 12.891584 12.727150 11.537983 10.426067 43 H 11.020438 12.176500 12.285888 11.256866 10.001127 44 H 6.998511 8.151153 8.472248 7.719713 6.495216 45 H 5.339992 6.428726 6.725884 6.025065 4.851139 46 H 6.463410 7.450199 7.320503 6.160249 4.928955 47 H 6.816525 7.973385 8.115807 7.142598 5.826652 48 H 7.844928 8.947021 8.939316 7.825661 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571971 5.508188 6.292236 7.062081 7.112984 33 H 3.039438 3.519017 3.894018 3.885973 3.446267 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757149 4.038904 4.997526 5.053979 4.097900 36 H 7.296660 8.317846 9.606332 10.030245 9.206818 37 H 8.305387 9.121425 10.490013 11.129305 10.478468 38 H 10.017199 10.603386 11.987696 12.811007 12.339070 39 H 8.138861 8.185020 9.473511 10.602738 10.574492 40 H 5.903033 6.145357 7.489141 8.493074 8.325107 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987472 4.922256 4.980826 4.053177 45 H 3.461189 4.469658 5.690328 6.120459 5.429145 46 H 3.332302 3.678799 4.772513 5.478570 5.250825 47 H 4.011279 4.743903 5.668826 5.992895 5.429103 48 H 2.669408 3.205996 3.958341 4.274006 3.879745 31 32 33 34 35 31 C 0.000000 32 H 6.416072 0.000000 33 H 2.987645 4.161771 0.000000 34 H 4.435530 4.999064 4.917485 0.000000 35 H 2.822260 7.126005 4.727871 3.497591 0.000000 36 H 7.843309 8.811918 8.542855 5.245354 5.211422 37 H 9.099624 8.383442 9.217267 5.628668 6.805515 38 H 10.991851 9.103753 10.832880 7.004691 8.928716 39 H 9.428008 7.387978 9.449254 5.000110 8.073200 40 H 7.128085 6.501634 7.550349 2.758942 5.623676 41 H 3.366856 5.163962 4.095504 3.167665 4.521614 42 H 3.386797 7.822890 4.648107 6.929940 6.061529 43 H 2.135388 7.906598 3.970810 6.557121 4.570430 44 H 2.817156 5.159665 2.705670 3.630506 2.567503 45 H 4.112119 4.598773 3.800786 2.535808 3.068469 46 H 4.260265 7.381399 6.168674 2.655969 3.061226 47 H 4.435383 8.581586 6.759698 3.899532 2.514259 48 H 3.079913 7.835954 5.637718 3.749940 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336689 0.000000 38 H 4.727124 2.458309 0.000000 39 H 6.290734 4.956590 4.301984 0.000000 40 H 4.746276 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794627 10.072395 7.344499 5.464453 42 H 11.094234 12.212400 13.882506 11.581749 9.514889 43 H 9.715168 11.120622 13.085386 11.535257 9.242346 44 H 5.988242 7.000969 8.947599 8.244550 6.076704 45 H 4.832425 5.444054 7.240932 6.600359 4.559991 46 H 5.819316 6.901120 8.477545 6.381363 4.040942 47 H 5.394053 7.007685 8.907840 7.553434 5.155244 48 H 6.714872 8.126432 9.937835 8.087032 5.700783 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469890 5.977604 4.533251 0.000000 45 H 4.538868 7.175537 6.084900 1.772508 0.000000 46 H 3.518088 6.438935 6.085555 4.762007 4.407705 47 H 4.912426 6.912924 6.010015 4.911741 4.850898 48 H 3.563376 5.175707 4.578548 4.426065 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412677752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988141739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000058 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3665 3664. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000080 0.000001336 0.000000847 2 9 0.000000369 0.000001634 0.000001091 3 9 -0.000001080 0.000000084 -0.000000383 4 8 -0.000000323 -0.000000226 -0.000000214 5 7 0.000000819 -0.000000316 0.000000362 6 7 0.000001454 -0.000000939 -0.000000176 7 7 0.000001568 -0.000000972 0.000000303 8 7 -0.000000321 0.000000234 -0.000000003 9 7 -0.000000126 -0.000002856 -0.000001874 10 6 0.000001636 -0.000001248 -0.000000081 11 6 0.000001432 -0.000000330 0.000000268 12 6 0.000000886 0.000000271 0.000000356 13 6 -0.000000017 0.000000464 0.000000351 14 6 -0.000000350 0.000001052 0.000000420 15 6 -0.000001289 0.000001169 0.000000180 16 6 -0.000000149 0.000000796 0.000000425 17 6 0.000000172 0.000000743 0.000000384 18 6 -0.000000150 0.000000033 0.000000139 19 6 -0.000000324 -0.000002392 -0.000001271 20 6 -0.000000105 -0.000000427 -0.000000377 21 6 0.000000272 -0.000000768 -0.000000270 22 6 0.000000110 -0.000001148 -0.000000666 23 6 0.000000034 -0.000001809 -0.000001108 24 6 -0.000000620 -0.000001585 -0.000001235 25 6 -0.000000360 -0.000000958 -0.000000786 26 6 -0.000000171 0.000000630 0.000000230 27 6 -0.000000552 0.000000246 -0.000000072 28 6 -0.000000649 0.000000439 0.000000001 29 6 -0.000000501 0.000001042 0.000000351 30 6 -0.000000132 0.000001431 0.000000801 31 6 -0.000000029 0.000001250 0.000000681 32 1 0.000001704 -0.000001848 -0.000000381 33 1 0.000001282 0.000000216 0.000000641 34 1 -0.000000297 -0.000000215 -0.000000344 35 1 -0.000000193 0.000001417 0.000000793 36 1 0.000000258 0.000000781 0.000000536 37 1 0.000000634 -0.000000320 0.000000075 38 1 0.000000531 -0.000001371 -0.000000573 39 1 -0.000000816 -0.000001990 -0.000001478 40 1 -0.000000789 -0.000000914 -0.000000775 41 1 -0.000000773 -0.000000168 -0.000000404 42 1 -0.000000595 0.000001142 0.000000421 43 1 0.000000029 0.000001871 0.000001127 44 1 0.000000936 0.000000699 0.000000854 45 1 0.000000912 0.000000112 0.000000453 46 1 -0.000001440 0.000000752 -0.000000163 47 1 -0.000001447 0.000001581 0.000000319 48 1 -0.000001356 0.000001373 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000000896 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 0.000000337 RMS 0.000000064 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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 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= -2.10D-09 DEPred=-2.05D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00142 0.00245 0.00349 0.00473 0.00583 Eigenvalues --- 0.00784 0.00891 0.01166 0.01196 0.01462 Eigenvalues --- 0.01518 0.01759 0.01872 0.01972 0.02052 Eigenvalues --- 0.02086 0.02131 0.02152 0.02168 0.02190 Eigenvalues --- 0.02194 0.02218 0.02229 0.02242 0.02250 Eigenvalues --- 0.02304 0.02352 0.02380 0.02413 0.02579 Eigenvalues --- 0.02876 0.03068 0.03531 0.03734 0.04400 Eigenvalues --- 0.04784 0.04834 0.05086 0.05341 0.05416 Eigenvalues --- 0.05585 0.05728 0.06232 0.06902 0.07361 Eigenvalues --- 0.07680 0.07714 0.08555 0.08927 0.11819 Eigenvalues --- 0.12090 0.13559 0.14307 0.14963 0.15270 Eigenvalues --- 0.15370 0.15624 0.15762 0.15806 0.15919 Eigenvalues --- 0.15960 0.16024 0.16047 0.16671 0.16770 Eigenvalues --- 0.17872 0.18956 0.19725 0.20140 0.20348 Eigenvalues --- 0.21451 0.21829 0.21836 0.22178 0.22620 Eigenvalues --- 0.23142 0.23291 0.23870 0.24480 0.24881 Eigenvalues --- 0.24980 0.25325 0.25439 0.26384 0.27721 Eigenvalues --- 0.27932 0.29827 0.29976 0.31125 0.31669 Eigenvalues --- 0.32457 0.33307 0.33801 0.34335 0.34409 Eigenvalues --- 0.34551 0.34699 0.34833 0.35283 0.35417 Eigenvalues --- 0.35446 0.35513 0.35563 0.35598 0.35674 Eigenvalues --- 0.36032 0.36199 0.36309 0.36516 0.37532 Eigenvalues --- 0.37710 0.39290 0.40709 0.40879 0.41396 Eigenvalues --- 0.42300 0.43022 0.44238 0.44701 0.45791 Eigenvalues --- 0.46104 0.46461 0.47196 0.47557 0.47899 Eigenvalues --- 0.48755 0.49241 0.49453 0.49552 0.51571 Eigenvalues --- 0.52099 0.52817 0.53393 0.55329 0.59283 Eigenvalues --- 0.60727 0.65471 1.31569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-2.76519580D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.76123 0.01847 0.17455 0.04855 -0.00281 Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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-3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.471180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926223 6.673688 2 9 0 -2.014833 10.809369 2.836360 3 9 0 2.403549 9.481219 -0.007314 4 8 0 1.073323 8.394739 4.462047 5 7 0 1.118734 11.163829 5.087793 6 7 0 2.143240 10.900672 5.930137 7 7 0 2.713906 12.533209 4.472621 8 7 0 -0.509836 7.358284 6.485082 9 7 0 3.787398 4.284634 11.983383 10 6 0 3.070930 11.746351 5.522149 11 6 0 1.479644 12.132293 4.227387 12 6 0 -0.105592 10.394862 5.142202 13 6 0 -0.065295 9.168647 4.189081 14 6 0 -1.364276 8.316392 4.369071 15 6 0 -1.369620 7.100459 3.431413 16 6 0 -1.497270 7.857340 5.797628 17 6 0 -2.208359 7.236618 8.038624 18 6 0 -0.889752 7.008705 7.764422 19 6 0 2.997207 4.747618 11.271984 20 6 0 0.110848 6.432129 8.681621 21 6 0 -0.107487 6.402866 10.064231 22 6 0 0.833221 5.848435 10.917196 23 6 0 2.017878 5.319984 10.391902 24 6 0 2.251852 5.352250 9.013047 25 6 0 1.301858 5.905486 8.168712 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183258 9.331008 1.991460 28 6 0 1.306134 9.807514 0.696392 29 6 0 0.343033 10.607140 0.103589 30 6 0 -0.785388 10.935820 0.846441 31 6 0 -0.906450 10.458289 2.140037 32 1 0 4.037455 11.801970 6.002449 33 1 0 0.820438 12.508979 3.458578 34 1 0 0.916330 7.957453 5.317649 35 1 0 -2.220435 8.952058 4.132486 36 1 0 -2.756607 7.023037 8.943964 37 1 0 -1.010539 6.831356 10.484948 38 1 0 0.658936 5.831141 11.986850 39 1 0 3.171068 4.943638 8.609188 40 1 0 1.477160 5.927232 7.099637 41 1 0 1.959025 8.713483 2.423636 42 1 0 0.474324 10.962671 -0.911104 43 1 0 -1.570786 11.558106 0.434475 44 1 0 -0.944898 11.045778 4.894987 45 1 0 -0.214868 10.059249 6.173894 46 1 0 -0.487713 6.482564 3.612504 47 1 0 -2.263838 6.495557 3.598428 48 1 0 -1.362006 7.422330 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898229 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651717 4.243819 4.788019 0.000000 5 N 5.467729 3.874769 5.517431 2.839274 0.000000 6 N 5.980959 5.183567 6.110314 3.095110 1.352187 7 N 7.656856 5.292443 5.429621 4.451804 2.190482 8 N 2.553376 5.242916 7.426027 2.770073 4.368848 9 N 9.349628 12.645397 13.141398 8.990532 10.099221 10 C 7.258076 5.827211 6.012586 4.043210 2.083043 11 C 6.608468 3.987036 5.080796 3.766891 1.344796 12 C 4.095305 3.022238 5.800693 2.419285 1.446805 13 C 4.035225 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997893 5.891186 2.440629 3.845751 15 C 3.718421 3.811351 5.632909 2.950481 5.044450 16 C 1.733991 4.213247 7.179883 2.946272 4.275536 17 C 1.718385 6.313918 9.541753 4.990249 5.932954 18 C 2.539957 6.324290 8.795398 4.084168 5.335112 19 C 8.192654 11.533651 12.246713 7.961034 9.107176 20 C 3.986522 7.605644 9.489521 4.752157 6.026642 21 C 4.705035 8.677404 10.826706 6.061875 6.995379 22 C 6.079276 9.900615 11.619293 6.943361 7.894104 23 C 6.761465 10.172626 11.207511 6.746071 7.943083 24 C 6.292607 9.280960 9.921608 5.599757 7.103945 25 C 4.975590 7.967590 8.991495 4.470791 6.097194 26 C 5.263411 2.374592 3.622209 2.357376 2.980394 27 C 6.428860 3.623147 2.346651 2.644331 3.598704 28 C 7.598821 4.075782 1.343872 4.028684 4.599903 29 C 7.840700 3.615033 2.350686 4.942084 5.074830 30 C 6.919829 2.342500 3.607504 4.794216 4.654754 31 C 5.596004 1.355226 4.064711 3.683676 3.645329 32 H 8.055218 6.902143 6.646261 4.771597 3.124541 33 H 6.773033 3.363717 4.866825 4.242389 2.133717 34 H 4.137100 4.783506 5.734885 0.973612 3.220970 35 H 2.847016 2.274163 6.228899 3.356793 4.117596 36 H 2.454659 7.224220 10.620511 6.052892 6.858169 37 H 4.432944 8.679521 11.347481 6.562163 7.241092 38 H 6.778574 10.754685 12.658068 7.960301 8.731893 39 H 7.115232 9.727585 9.768461 5.788731 7.436604 40 H 4.914430 7.362391 7.999861 3.634358 5.621204 41 H 6.572389 4.511610 2.587767 2.245258 3.715914 42 H 8.874973 4.501433 2.594889 5.985301 6.036762 43 H 7.357885 2.554768 4.505993 5.763639 5.389094 44 H 4.133571 2.332079 6.139422 3.359860 2.075979 45 H 3.537312 3.865447 6.737771 2.713014 2.044066 46 H 4.210335 4.653572 5.518552 2.610550 5.164436 47 H 3.469062 4.387678 6.610601 3.935655 5.954223 48 H 4.613151 3.478441 4.914704 3.343577 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420464 0.000000 9 N 9.116852 11.207271 7.625278 0.000000 10 C 1.319937 1.359456 5.744933 9.896367 0.000000 11 C 2.203772 1.320711 5.643260 11.272398 2.087475 12 C 2.435966 3.601449 3.344778 9.964538 3.472920 13 C 3.302849 4.373172 2.957474 9.972360 4.272883 14 C 4.627970 5.867184 2.474983 10.038554 5.724095 15 C 5.746775 6.875614 3.182860 10.375929 6.758252 16 C 4.746867 6.430661 1.302565 8.885691 6.005726 17 C 6.066913 8.062193 2.305054 7.760440 7.385203 18 C 5.264129 7.371734 1.379584 6.862648 6.569633 19 C 8.192964 10.340552 6.483006 1.159674 9.058051 20 C 5.627535 7.855875 2.463289 5.387986 6.854582 21 C 6.510512 8.763987 3.726260 4.831168 7.699719 22 C 7.218865 9.473950 4.871045 3.508474 8.300559 23 C 7.146127 9.356974 5.080083 2.595374 8.131519 24 C 6.348316 8.508534 4.247553 3.510071 7.330879 25 C 5.538143 7.718917 2.868357 4.832886 6.652038 26 C 4.004155 4.280311 4.423046 11.315671 4.599584 27 C 4.347250 4.330489 5.191420 11.492865 4.675783 28 C 5.411823 4.865300 6.542584 12.808397 5.491951 29 C 6.105372 5.330968 7.211512 13.891265 6.172521 30 C 5.867032 5.286388 6.683485 13.754277 6.114769 31 C 4.884790 4.780504 5.352266 12.531468 5.377484 32 H 2.098956 2.151015 6.376295 9.609601 1.080719 33 H 3.231882 2.148044 6.120376 12.211265 3.147164 34 H 3.246997 4.988276 1.938003 8.134165 4.363470 35 H 5.105910 6.106396 3.316771 10.932314 6.143109 36 H 6.937414 8.959990 3.347606 7.717573 8.244920 37 H 6.874006 9.084641 4.065376 5.634829 8.089804 38 H 8.036608 10.276393 5.828176 3.489838 9.088441 39 H 6.612110 8.655737 4.887883 3.492756 7.471060 40 H 5.152329 7.215933 2.524627 5.646796 6.236242 41 H 4.136820 4.399829 4.942386 10.693288 4.476093 42 H 7.042138 6.038776 8.286359 14.894309 6.981638 43 H 6.665471 5.967917 7.441368 14.662565 6.889513 44 H 3.260244 3.972115 4.039219 10.879019 4.124441 45 H 2.515569 4.194344 2.734786 9.116714 3.750674 46 H 5.640303 6.899310 3.003178 9.652931 6.634617 47 H 6.653138 7.873716 3.486201 10.574173 7.728603 48 H 6.077400 6.861576 4.185593 11.333114 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761204 2.549913 1.563998 0.000000 15 C 5.837057 3.921435 2.559830 1.535487 0.000000 16 C 5.440854 2.967384 2.521409 1.506384 2.487596 17 C 7.217654 4.773405 4.810867 3.917143 4.684914 18 C 6.661517 4.353964 4.257716 3.669281 4.360465 19 C 10.318080 8.893422 8.893365 8.911167 9.277909 20 C 7.362450 5.317667 5.263314 4.931990 5.495737 21 C 8.331510 6.337381 6.493744 6.138074 6.787774 22 C 9.200994 7.409583 7.556367 7.334695 7.902975 23 C 9.203178 7.604134 7.591232 7.529404 7.943150 24 C 8.334737 6.780038 6.573029 6.590071 6.879385 25 C 7.371484 5.594209 5.324922 5.230489 5.568371 26 C 3.217752 2.512151 1.526222 2.538037 3.004369 27 C 3.596444 3.566524 2.532742 3.629381 3.683205 28 C 4.231150 4.701401 3.806290 4.779446 4.687019 29 C 4.541331 5.062997 4.350544 5.133884 5.128782 30 C 4.241782 4.382730 3.848984 4.427803 4.661910 31 C 3.585075 3.107795 2.563065 3.125048 3.627286 32 H 3.130872 4.459240 5.201466 6.632939 7.612548 33 H 1.080514 2.856853 3.532134 4.814536 5.835167 34 H 4.351469 2.648786 1.924641 2.495957 3.085108 35 H 4.879907 2.752049 2.166736 1.092269 2.154949 36 H 8.142261 5.731534 5.869899 4.953887 5.684887 37 H 8.570765 6.485556 6.781914 6.303524 7.067794 38 H 10.029324 8.262037 8.512852 8.264406 8.883788 39 H 8.587075 7.243779 6.918243 7.065650 7.216583 40 H 6.837588 5.127999 4.621393 4.608453 4.789205 41 H 3.895072 3.805295 2.724305 3.871269 3.833710 42 H 5.364958 6.107473 5.433378 6.185749 6.097071 43 H 4.901121 5.065829 4.698200 5.102196 5.375195 44 H 2.739454 1.090524 2.189892 2.811053 4.229418 45 H 3.310252 1.090397 2.180602 2.759724 4.196319 46 H 6.013985 4.218064 2.779555 2.168797 1.091947 47 H 6.795737 4.716550 3.511108 2.172221 1.092441 48 H 5.800288 4.242881 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035109 2.503618 3.719898 1.400049 22 C 5.973011 4.411851 3.775559 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435699 2.792614 24 C 5.538078 4.939010 3.764649 2.454369 2.420719 25 C 4.155345 3.756389 2.486704 3.720909 1.399619 26 C 3.866604 6.243164 5.750363 10.265584 6.752706 27 C 4.883015 7.242771 6.558776 10.508377 7.369654 28 C 6.138799 8.536366 7.912793 11.845059 8.751332 29 C 6.585605 8.990818 8.553178 12.888432 9.542916 30 C 5.873506 8.211970 7.955601 12.700150 9.081658 31 C 4.526807 6.845982 6.598001 11.456123 7.748366 32 H 6.799650 7.999915 7.096289 8.866453 7.171568 33 H 5.699181 7.612373 7.191526 11.226146 8.044364 34 H 2.462898 4.205590 3.185711 7.077231 3.780439 35 H 2.119923 4.266239 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822916 2.753817 2.728975 4.585130 2.160759 38 H 6.860114 5.077915 4.649085 2.674428 3.403840 39 H 6.179636 5.875502 4.633399 2.675656 3.403791 40 H 3.777271 4.022342 2.685851 4.594618 2.150442 41 H 4.905382 7.146769 6.288544 9.751880 6.912503 42 H 7.650971 10.058723 9.631163 13.907532 10.615003 43 H 6.516478 8.769541 8.653842 13.590471 9.854894 44 H 3.359466 5.097891 4.953247 9.791481 6.061267 45 H 2.575759 3.926637 3.505862 8.032520 4.421627 46 H 2.771999 4.808301 4.204388 8.591993 5.104582 47 H 2.697881 4.501955 4.416666 9.466645 5.610884 48 H 3.440267 5.717013 5.413290 10.251248 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008381 9.046005 9.003607 7.910626 6.707485 27 C 8.683873 9.587471 9.346246 8.140951 7.064468 28 C 10.067093 10.970998 10.707353 9.482116 8.429793 29 C 10.820964 11.824536 11.687964 10.518360 9.384620 30 C 10.294410 11.398311 11.424173 10.348649 9.125597 31 C 8.937430 10.065572 10.151214 9.126050 7.870805 32 H 7.926471 8.358614 8.084684 7.338322 6.851620 33 H 9.043246 9.999699 10.059149 9.171687 8.125469 34 H 5.098527 5.984129 5.823890 4.714517 3.533803 35 H 6.793270 8.061612 8.386629 7.535240 6.162733 36 H 2.942355 4.261479 5.271871 5.280243 4.280313 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245490 9.034185 8.660979 7.402970 6.428266 42 H 11.899088 12.891583 12.727153 11.537990 10.426073 43 H 11.020433 12.176495 12.285887 11.256870 10.001131 44 H 6.998498 8.151140 8.472239 7.719709 6.495213 45 H 5.339980 6.428714 6.725874 6.025060 4.851135 46 H 6.463412 7.450202 7.320506 6.160251 4.928957 47 H 6.816528 7.973388 8.115809 7.142599 5.826653 48 H 7.844929 8.947023 8.939318 7.825663 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508187 6.292234 7.062076 7.112978 33 H 3.039444 3.519030 3.894032 3.885982 3.446268 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757148 4.038902 4.997523 5.053976 4.097898 36 H 7.296659 8.317847 9.606332 10.030243 9.206816 37 H 8.305382 9.121422 10.490010 11.129300 10.478461 38 H 10.017196 10.603385 11.987695 12.811004 12.339065 39 H 8.138868 8.185030 9.473521 10.602747 10.574499 40 H 5.903042 6.145367 7.489151 8.493083 8.325115 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987475 4.922260 4.980830 4.053179 45 H 3.461188 4.469658 5.690329 6.120460 5.429146 46 H 3.332304 3.678799 4.772514 5.478572 5.250829 47 H 4.011281 4.743901 5.668824 5.992895 5.429105 48 H 2.669409 3.205994 3.958339 4.274007 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987644 4.161772 0.000000 34 H 4.435530 4.999068 4.917491 0.000000 35 H 2.822259 7.126006 4.727869 3.497591 0.000000 36 H 7.843307 8.811923 8.542848 5.245356 5.211422 37 H 9.099617 8.383439 9.217253 5.628668 6.805513 38 H 10.991845 9.103748 10.832867 7.004691 8.928714 39 H 9.428014 7.387992 9.449266 5.000116 8.073202 40 H 7.128093 6.501652 7.550363 2.758951 5.623679 41 H 3.366856 5.163964 4.095519 3.167665 4.521612 42 H 3.386798 7.822886 4.648116 6.929940 6.061526 43 H 2.135388 7.906590 3.970807 6.557121 4.570429 44 H 2.817157 5.159665 2.705668 3.630505 2.567503 45 H 4.112119 4.598774 3.800785 2.535806 3.068472 46 H 4.260269 7.381400 6.168681 2.655966 3.061226 47 H 4.435387 8.581587 6.759701 3.899530 2.514259 48 H 3.079918 7.835953 5.637724 3.749937 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727125 2.458309 0.000000 39 H 6.290732 4.956591 4.301984 0.000000 40 H 4.746274 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794627 10.072396 7.344510 5.464464 42 H 11.094233 12.212395 13.882503 11.581759 9.514899 43 H 9.715164 11.120614 13.085379 11.535263 9.242353 44 H 5.988234 7.000952 8.947583 8.244549 6.076707 45 H 4.832423 5.444041 7.240917 6.600356 4.559992 46 H 5.819317 6.901122 8.477548 6.381365 4.040942 47 H 5.394054 7.007688 8.907844 7.553435 5.155243 48 H 6.714872 8.126433 9.937837 8.087034 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469893 5.977608 4.533253 0.000000 45 H 4.538868 7.175538 6.084900 1.772508 0.000000 46 H 3.518087 6.438937 6.085560 4.762007 4.407702 47 H 4.912423 6.912924 6.010018 4.911740 4.850898 48 H 3.563371 5.175708 4.578554 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411656288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987120375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1365 733. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 2 cycles NFock= 2 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 -0.000000003 0.000001405 0.000000872 2 9 0.000000350 0.000001629 0.000001084 3 9 -0.000001099 0.000000114 -0.000000356 4 8 -0.000000390 -0.000000257 -0.000000200 5 7 0.000001064 -0.000000218 0.000000397 6 7 0.000001498 -0.000000963 0.000000298 7 7 0.000001385 -0.000001066 0.000000046 8 7 -0.000000197 0.000000185 0.000000002 9 7 -0.000000246 -0.000002945 -0.000001727 10 6 0.000001327 -0.000001348 -0.000000180 11 6 0.000001662 -0.000000078 0.000000117 12 6 0.000000751 0.000000274 0.000000378 13 6 -0.000000021 0.000000392 0.000000301 14 6 -0.000000211 0.000001052 0.000000428 15 6 -0.000001275 0.000001187 0.000000169 16 6 -0.000000391 0.000000756 0.000000351 17 6 0.000000160 0.000000647 0.000000378 18 6 -0.000000122 0.000000127 0.000000213 19 6 -0.000000092 -0.000002305 -0.000001474 20 6 -0.000000096 -0.000000448 -0.000000343 21 6 0.000000289 -0.000000778 -0.000000362 22 6 0.000000135 -0.000001270 -0.000000759 23 6 -0.000000139 -0.000001781 -0.000001094 24 6 -0.000000652 -0.000001518 -0.000001170 25 6 -0.000000411 -0.000000956 -0.000000719 26 6 -0.000000202 0.000000631 0.000000189 27 6 -0.000000517 0.000000250 -0.000000103 28 6 -0.000000674 0.000000441 0.000000018 29 6 -0.000000434 0.000001060 0.000000357 30 6 -0.000000133 0.000001395 0.000000847 31 6 -0.000000039 0.000001171 0.000000638 32 1 0.000001677 -0.000001848 -0.000000371 33 1 0.000001385 0.000000132 0.000000640 34 1 -0.000000259 -0.000000199 -0.000000291 35 1 -0.000000217 0.000001434 0.000000792 36 1 0.000000270 0.000000791 0.000000525 37 1 0.000000599 -0.000000336 0.000000072 38 1 0.000000525 -0.000001433 -0.000000553 39 1 -0.000000771 -0.000001939 -0.000001466 40 1 -0.000000739 -0.000000826 -0.000000798 41 1 -0.000000777 -0.000000135 -0.000000393 42 1 -0.000000603 0.000001145 0.000000434 43 1 0.000000004 0.000001844 0.000001102 44 1 0.000000961 0.000000704 0.000000840 45 1 0.000000926 0.000000145 0.000000501 46 1 -0.000001458 0.000000775 -0.000000159 47 1 -0.000001452 0.000001580 0.000000317 48 1 -0.000001345 0.000001380 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002945 RMS 0.000000894 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 0.000000299 RMS 0.000000078 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 20 21 22 23 24 26 27 28 30 31 32 33 34 35 36 37 38 39 40 19 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= 8.23D-11 DEPred=-5.47D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00018 0.00049 0.00202 0.00344 Eigenvalues --- 0.00482 0.00590 0.00930 0.01071 0.01194 Eigenvalues --- 0.01310 0.01443 0.01668 0.01839 0.01962 Eigenvalues --- 0.01990 0.02088 0.02120 0.02145 0.02156 Eigenvalues --- 0.02171 0.02184 0.02208 0.02220 0.02239 Eigenvalues --- 0.02266 0.02303 0.02306 0.02366 0.02433 Eigenvalues --- 0.02502 0.02935 0.03216 0.03477 0.03941 Eigenvalues --- 0.04303 0.04525 0.04789 0.05298 0.05365 Eigenvalues --- 0.05502 0.05666 0.05998 0.06132 0.06447 Eigenvalues --- 0.07153 0.07522 0.08172 0.08717 0.10275 Eigenvalues --- 0.11306 0.12260 0.12961 0.14525 0.14688 Eigenvalues --- 0.14882 0.15045 0.15494 0.15672 0.15843 Eigenvalues --- 0.15920 0.15981 0.16003 0.16091 0.16929 Eigenvalues --- 0.17658 0.18563 0.18870 0.19798 0.19857 Eigenvalues --- 0.20958 0.21527 0.21751 0.21959 0.22604 Eigenvalues --- 0.23087 0.23191 0.23979 0.24038 0.24262 Eigenvalues --- 0.24804 0.24931 0.25171 0.25584 0.25759 Eigenvalues --- 0.27463 0.28090 0.28653 0.29329 0.30557 Eigenvalues --- 0.30994 0.32143 0.33202 0.34021 0.34249 Eigenvalues --- 0.34472 0.34609 0.34761 0.34916 0.35247 Eigenvalues --- 0.35336 0.35495 0.35551 0.35558 0.35644 Eigenvalues --- 0.35764 0.35900 0.36178 0.36381 0.37152 Eigenvalues --- 0.37554 0.38453 0.38782 0.40148 0.40511 Eigenvalues --- 0.41230 0.42640 0.42836 0.43740 0.45162 Eigenvalues --- 0.45854 0.46416 0.46650 0.47006 0.47508 Eigenvalues --- 0.48193 0.48481 0.49114 0.50049 0.50427 Eigenvalues --- 0.51470 0.51946 0.52154 0.54919 0.58887 Eigenvalues --- 0.60210 0.66125 1.24410 Eigenvalue 1 is 4.82D-12 Eigenvector: D67 D29 D65 D77 D63 1 -0.23254 -0.22196 -0.21067 -0.20056 -0.19971 D6 D5 D7 D70 D81 1 -0.19726 -0.19245 -0.18363 0.17703 0.17418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-3.41662262D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39819 0.45919 -0.00768 0.13302 0.01728 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.154951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926232 6.673694 2 9 0 -2.014838 10.809360 2.836354 3 9 0 2.403554 9.481223 -0.007311 4 8 0 1.073324 8.394744 4.462049 5 7 0 1.118729 11.163836 5.087789 6 7 0 2.143234 10.900683 5.930137 7 7 0 2.713901 12.533215 4.472615 8 7 0 -0.509834 7.358289 6.485086 9 7 0 3.787384 4.284599 11.983380 10 6 0 3.070924 11.746361 5.522148 11 6 0 1.479640 12.132296 4.227380 12 6 0 -0.105595 10.394866 5.142198 13 6 0 -0.065294 9.168650 4.189081 14 6 0 -1.364274 8.316392 4.369073 15 6 0 -1.369615 7.100457 3.431418 16 6 0 -1.497268 7.857343 5.797631 17 6 0 -2.208354 7.236629 8.038630 18 6 0 -0.889749 7.008713 7.764426 19 6 0 2.997201 4.747595 11.271980 20 6 0 0.110851 6.432134 8.681624 21 6 0 -0.107483 6.402867 10.064233 22 6 0 0.833222 5.848429 10.917197 23 6 0 2.017876 5.319973 10.391900 24 6 0 2.251850 5.352243 9.013046 25 6 0 1.301859 5.905488 8.168713 26 6 0 0.057830 9.654019 2.747342 27 6 0 1.183261 9.331010 1.991462 28 6 0 1.306136 9.807515 0.696393 29 6 0 0.343034 10.607137 0.103587 30 6 0 -0.785390 10.935813 0.846437 31 6 0 -0.906452 10.458283 2.140033 32 1 0 4.037448 11.801983 6.002449 33 1 0 0.820437 12.508977 3.458567 34 1 0 0.916335 7.957461 5.317652 35 1 0 -2.220435 8.952054 4.132486 36 1 0 -2.756602 7.023051 8.943971 37 1 0 -1.010533 6.831361 10.484953 38 1 0 0.658937 5.831132 11.986850 39 1 0 3.171063 4.943628 8.609185 40 1 0 1.477161 5.927237 7.099638 41 1 0 1.959029 8.713489 2.423640 42 1 0 0.474326 10.962667 -0.911106 43 1 0 -1.570790 11.558095 0.434469 44 1 0 -0.944904 11.045780 4.894981 45 1 0 -0.214871 10.059257 6.173891 46 1 0 -0.487706 6.482565 3.612511 47 1 0 -2.263831 6.495552 3.598434 48 1 0 -1.362002 7.422324 2.387661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898227 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651717 4.243819 4.788019 0.000000 5 N 5.467724 3.874771 5.517428 2.839275 0.000000 6 N 5.980952 5.183569 6.110313 3.095112 1.352187 7 N 7.656852 5.292447 5.429614 4.451802 2.190482 8 N 2.553376 5.242916 7.426028 2.770073 4.368849 9 N 9.349628 12.645409 13.141406 8.990541 10.099247 10 C 7.258070 5.827214 6.012583 4.043210 2.083043 11 C 6.608465 3.987040 5.080789 3.766890 1.344796 12 C 4.095301 3.022239 5.800691 2.419285 1.446805 13 C 4.035224 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997891 5.891188 2.440629 3.845751 15 C 3.718425 3.811349 5.632913 2.950480 5.044449 16 C 1.733991 4.213246 7.179885 2.946273 4.275536 17 C 1.718385 6.313916 9.541754 4.990249 5.932950 18 C 2.539957 6.324290 8.795400 4.084169 5.335112 19 C 8.192654 11.533660 12.246716 7.961040 9.107196 20 C 3.986522 7.605645 9.489521 4.752158 6.026646 21 C 4.705036 8.677409 10.826707 6.061877 6.995385 22 C 6.079276 9.900621 11.619295 6.943364 7.894115 23 C 6.761465 10.172631 11.207513 6.746075 7.943097 24 C 6.292606 9.280963 9.921609 5.599759 7.103957 25 C 4.975590 7.967590 8.991495 4.470792 6.097200 26 C 5.263411 2.374592 3.622209 2.357376 2.980394 27 C 6.428861 3.623147 2.346651 2.644330 3.598703 28 C 7.598823 4.075782 1.343872 4.028683 4.599901 29 C 7.840701 3.615033 2.350686 4.942084 5.074829 30 C 6.919829 2.342499 3.607503 4.794216 4.654754 31 C 5.596003 1.355226 4.064710 3.683676 3.645330 32 H 8.055211 6.902146 6.646259 4.771597 3.124541 33 H 6.773031 3.363722 4.866813 4.242386 2.133717 34 H 4.137102 4.783507 5.734885 0.973611 3.220969 35 H 2.847016 2.274162 6.228902 3.356793 4.117597 36 H 2.454659 7.224219 10.620512 6.052892 6.858165 37 H 4.432946 8.679526 11.347483 6.562164 7.241096 38 H 6.778575 10.754692 12.658071 7.960305 8.731906 39 H 7.115231 9.727587 9.768462 5.788734 7.436618 40 H 4.914429 7.362389 7.999859 3.634357 5.621208 41 H 6.572390 4.511610 2.587768 2.245258 3.715911 42 H 8.874974 4.501433 2.594888 5.985301 6.036760 43 H 7.357883 2.554767 4.505993 5.763639 5.389095 44 H 4.133566 2.332080 6.139420 3.359860 2.075980 45 H 3.537307 3.865448 6.737770 2.713016 2.044065 46 H 4.210339 4.653569 5.518554 2.610548 5.164434 47 H 3.469067 4.387677 6.610606 3.935653 5.954223 48 H 4.613154 3.478439 4.914709 3.343576 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420464 0.000000 9 N 9.116882 11.207301 7.625280 0.000000 10 C 1.319937 1.359456 5.744932 9.896400 0.000000 11 C 2.203772 1.320711 5.643260 11.272425 2.087475 12 C 2.435966 3.601449 3.344781 9.964558 3.472919 13 C 3.302849 4.373170 2.957475 9.972370 4.272883 14 C 4.627969 5.867183 2.474983 10.038556 5.724094 15 C 5.746775 6.875613 3.182858 10.375921 6.758251 16 C 4.746865 6.430660 1.302565 8.885693 6.005724 17 C 6.066907 8.062189 2.305054 7.760439 7.385198 18 C 5.264127 7.371732 1.379584 6.862648 6.569631 19 C 8.192987 10.340575 6.483007 1.159674 9.058076 20 C 5.627538 7.855877 2.463289 5.387986 6.854584 21 C 6.510516 8.763992 3.726260 4.831167 7.699723 22 C 7.218876 9.473962 4.871046 3.508474 8.300570 23 C 7.146144 9.356989 5.080084 2.595374 8.131535 24 C 6.348331 8.508546 4.247552 3.510073 7.330893 25 C 5.538150 7.718922 2.868356 4.832887 6.652044 26 C 4.004156 4.280310 4.423047 11.315681 4.599585 27 C 4.347251 4.330485 5.191421 11.492874 4.675782 28 C 5.411823 4.865295 6.542585 12.808406 5.491949 29 C 6.105372 5.330966 7.211513 13.891274 6.172521 30 C 5.867033 5.286388 6.683485 13.754287 6.114770 31 C 4.884792 4.780506 5.352266 12.531478 5.377486 32 H 2.098956 2.151015 6.376294 9.609637 1.080719 33 H 3.231882 2.148043 6.120377 12.211290 3.147164 34 H 3.246995 4.988272 1.938005 8.134172 4.363466 35 H 5.105910 6.106397 3.316771 10.932318 6.143109 36 H 6.937407 8.959985 3.347606 7.717570 8.244913 37 H 6.874007 9.084644 4.065377 5.634828 8.089805 38 H 8.036620 10.276406 5.828177 3.489836 9.088454 39 H 6.612128 8.655751 4.887882 3.492758 7.471078 40 H 5.152335 7.215935 2.524625 5.646798 6.236246 41 H 4.136819 4.399822 4.942387 10.693296 4.476089 42 H 7.042138 6.038773 8.286360 14.894318 6.981637 43 H 6.665473 5.967919 7.441368 14.662575 6.889515 44 H 3.260245 3.972116 4.039221 10.879040 4.124442 45 H 2.515567 4.194343 2.734789 9.116736 3.750672 46 H 5.640301 6.899306 3.003176 9.652921 6.634614 47 H 6.653138 7.873715 3.486198 10.574158 7.728601 48 H 6.077401 6.861576 4.185592 11.333107 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342378 1.553597 0.000000 14 C 4.761203 2.549913 1.563998 0.000000 15 C 5.837056 3.921434 2.559829 1.535487 0.000000 16 C 5.440854 2.967384 2.521409 1.506384 2.487596 17 C 7.217652 4.773403 4.810867 3.917144 4.684915 18 C 6.661517 4.353965 4.257716 3.669281 4.360464 19 C 10.318100 8.893438 8.893371 8.911167 9.277901 20 C 7.362453 5.317671 5.263315 4.931989 5.495734 21 C 8.331517 6.337388 6.493746 6.138074 6.787771 22 C 9.201005 7.409594 7.556371 7.334696 7.902970 23 C 9.203193 7.604146 7.591237 7.529404 7.943143 24 C 8.334748 6.780048 6.573032 6.590069 6.879376 25 C 7.371489 5.594214 5.324923 5.230487 5.568365 26 C 3.217751 2.512150 1.526222 2.538038 3.004369 27 C 3.596440 3.566522 2.532742 3.629383 3.683207 28 C 4.231144 4.701399 3.806290 4.779448 4.687022 29 C 4.541327 5.062996 4.350544 5.133885 5.128784 30 C 4.241781 4.382729 3.848984 4.427803 4.661910 31 C 3.585076 3.107795 2.563065 3.125047 3.627285 32 H 3.130872 4.459239 5.201465 6.632938 7.612547 33 H 1.080514 2.856854 3.532132 4.814536 5.835165 34 H 4.351466 2.648786 1.924642 2.495959 3.085109 35 H 4.879908 2.752050 2.166737 1.092269 2.154949 36 H 8.142258 5.731532 5.869898 4.953888 5.684889 37 H 8.570770 6.485562 6.781917 6.303526 7.067793 38 H 10.029337 8.262048 8.512857 8.264408 8.883784 39 H 8.587088 7.243789 6.918247 7.065647 7.216573 40 H 6.837590 5.128001 4.621392 4.608449 4.789197 41 H 3.895065 3.805294 2.724305 3.871271 3.833713 42 H 5.364954 6.107471 5.433378 6.185751 6.097073 43 H 4.901123 5.065828 4.698200 5.102195 5.375195 44 H 2.739457 1.090525 2.189891 2.811051 4.229417 45 H 3.310252 1.090397 2.180602 2.759724 4.196318 46 H 6.013982 4.218062 2.779553 2.168796 1.091947 47 H 6.795737 4.716550 3.511108 2.172221 1.092441 48 H 5.800287 4.242881 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717086 3.035109 2.503617 3.719898 1.400049 22 C 5.973012 4.411851 3.775559 2.453673 2.420809 23 C 6.316787 5.203121 4.267287 1.435700 2.792614 24 C 5.538077 4.939009 3.764649 2.454370 2.420719 25 C 4.155344 3.756389 2.486704 3.720909 1.399619 26 C 3.866605 6.243164 5.750364 10.265591 6.752707 27 C 4.883017 7.242771 6.558777 10.508382 7.369655 28 C 6.138801 8.536367 7.912794 11.845064 8.751332 29 C 6.585606 8.990818 8.553178 12.888438 9.542917 30 C 5.873506 8.211970 7.955601 12.700157 9.081659 31 C 4.526806 6.845981 6.598001 11.456130 7.748367 32 H 6.799648 7.999908 7.096285 8.866479 7.171569 33 H 5.699182 7.612372 7.191527 11.226165 8.044368 34 H 2.462901 4.205592 3.185712 7.077235 3.780440 35 H 2.119923 4.266239 4.328775 9.791506 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939439 37 H 4.822918 2.753818 2.728976 4.585130 2.160759 38 H 6.860116 5.077915 4.649085 2.674428 3.403840 39 H 6.179635 5.875502 4.633399 2.675656 3.403791 40 H 3.777269 4.022342 2.685851 4.594618 2.150442 41 H 4.905383 7.146770 6.288545 9.751884 6.912503 42 H 7.650972 10.058724 9.631164 13.907538 10.615004 43 H 6.516477 8.769540 8.653842 13.590478 9.854895 44 H 3.359466 5.097889 4.953248 9.791498 6.061271 45 H 2.575759 3.926634 3.505864 8.032538 4.421633 46 H 2.771999 4.808303 4.204387 8.591983 5.104578 47 H 2.697881 4.501957 4.416665 9.466631 5.610878 48 H 3.440267 5.717015 5.413290 10.251242 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008384 9.046009 9.003611 7.910628 6.707485 27 C 8.683875 9.587474 9.346249 8.140953 7.064468 28 C 10.067094 10.971000 10.707356 9.482117 8.429793 29 C 10.820966 11.824539 11.687967 10.518362 9.384620 30 C 10.294413 11.398315 11.424178 10.348651 9.125596 31 C 8.937433 10.065576 10.151219 9.126052 7.870805 32 H 7.926474 8.358625 8.084702 7.338337 6.851627 33 H 9.043254 9.999711 10.059162 9.171696 8.125473 34 H 5.098529 5.984131 5.823893 4.714519 3.533804 35 H 6.793272 8.061614 8.386630 7.535240 6.162731 36 H 2.942354 4.261478 5.271871 5.280243 4.280313 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245490 9.034186 8.660981 7.402971 6.428266 42 H 11.899090 12.891586 12.727156 11.537991 10.426073 43 H 11.020436 12.176500 12.285891 11.256871 10.001130 44 H 6.998506 8.151151 8.472252 7.719718 6.495218 45 H 5.339989 6.428726 6.725888 6.025072 4.851142 46 H 6.463408 7.450196 7.320497 6.160241 4.928949 47 H 6.816523 7.973380 8.115798 7.142587 5.826643 48 H 7.844927 8.947019 8.939312 7.825656 6.543509 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571969 5.508186 6.292233 7.062077 7.112980 33 H 3.039440 3.519022 3.894022 3.885974 3.446266 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757149 4.038903 4.997525 5.053978 4.097899 36 H 7.296659 8.317847 9.606333 10.030244 9.206815 37 H 8.305385 9.121424 10.490013 11.129303 10.478464 38 H 10.017200 10.603389 11.987699 12.811009 12.339071 39 H 8.138870 8.185031 9.473523 10.602748 10.574501 40 H 5.903040 6.145365 7.489149 8.493081 8.325112 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987473 4.922258 4.980827 4.053177 45 H 3.461188 4.469657 5.690328 6.120459 5.429145 46 H 3.332303 3.678800 4.772516 5.478573 5.250829 47 H 4.011281 4.743904 5.668828 5.992898 5.429107 48 H 2.669410 3.205997 3.958343 4.274010 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987645 4.161771 0.000000 34 H 4.435530 4.999064 4.917488 0.000000 35 H 2.822259 7.126006 4.727872 3.497594 0.000000 36 H 7.843306 8.811916 8.542848 5.245357 5.211422 37 H 9.099621 8.383438 9.217260 5.628669 6.805516 38 H 10.991851 9.103760 10.832881 7.004693 8.928717 39 H 9.428016 7.388012 9.449276 5.000118 8.073201 40 H 7.128090 6.501656 7.550363 2.758951 5.623676 41 H 3.366856 5.163961 4.095509 3.167664 4.521613 42 H 3.386798 7.822886 4.648108 6.929940 6.061528 43 H 2.135387 7.906593 3.970807 6.557121 4.570429 44 H 2.817156 5.159666 2.705671 3.630506 2.567502 45 H 4.112119 4.598772 3.800786 2.535807 3.068472 46 H 4.260267 7.381397 6.168677 2.655966 3.061225 47 H 4.435387 8.581586 6.759701 3.899531 2.514259 48 H 3.079918 7.835953 5.637722 3.749939 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727124 2.458309 0.000000 39 H 6.290731 4.956590 4.301984 0.000000 40 H 4.746275 4.297257 4.956165 2.472959 0.000000 41 H 8.222498 8.794627 10.072398 7.344511 5.464463 42 H 11.094233 12.212398 13.882507 11.581760 9.514897 43 H 9.715163 11.120618 13.085385 11.535264 9.242351 44 H 5.988232 7.000959 8.947596 8.244559 6.076709 45 H 4.832420 5.444047 7.240930 6.600369 4.559997 46 H 5.819320 6.901121 8.477542 6.381353 4.040934 47 H 5.394056 7.007686 8.907836 7.553420 5.155233 48 H 6.714874 8.126433 9.937833 8.087025 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977605 4.533251 0.000000 45 H 4.538867 7.175537 6.084899 1.772508 0.000000 46 H 3.518088 6.438939 6.085559 4.762004 4.407701 47 H 4.912426 6.912928 6.010019 4.911739 4.850898 48 H 3.563375 5.175711 4.578553 4.426065 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729799 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410113073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985577100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000012 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1117. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000112 0.000001332 0.000000793 2 9 0.000000417 0.000001613 0.000001078 3 9 -0.000000929 0.000000008 -0.000000449 4 8 -0.000000173 -0.000000106 -0.000000303 5 7 0.000001189 -0.000000065 0.000000224 6 7 0.000001277 -0.000000906 -0.000000223 7 7 0.000001776 -0.000000892 0.000000214 8 7 -0.000000232 0.000000106 -0.000000029 9 7 -0.000000056 -0.000002694 -0.000001845 10 6 0.000001701 -0.000001330 -0.000000009 11 6 0.000001126 -0.000000439 0.000000332 12 6 0.000000699 0.000000169 0.000000587 13 6 -0.000000200 0.000000380 0.000000186 14 6 -0.000000490 0.000001000 0.000000422 15 6 -0.000001228 0.000001154 0.000000127 16 6 -0.000000186 0.000000974 0.000000463 17 6 0.000000093 0.000000628 0.000000416 18 6 -0.000000103 0.000000185 -0.000000023 19 6 -0.000000342 -0.000002559 -0.000001291 20 6 -0.000000196 -0.000000550 -0.000000330 21 6 0.000000174 -0.000000632 -0.000000233 22 6 0.000000291 -0.000001274 -0.000000481 23 6 -0.000000178 -0.000001665 -0.000001126 24 6 -0.000000362 -0.000001667 -0.000001204 25 6 -0.000000477 -0.000001003 -0.000000843 26 6 -0.000000227 0.000000578 0.000000255 27 6 -0.000000585 0.000000299 -0.000000119 28 6 -0.000000843 0.000000523 0.000000078 29 6 -0.000000516 0.000000976 0.000000428 30 6 -0.000000129 0.000001454 0.000000752 31 6 -0.000000062 0.000001278 0.000000729 32 1 0.000001705 -0.000001863 -0.000000385 33 1 0.000001264 0.000000210 0.000000688 34 1 -0.000000472 -0.000000272 -0.000000175 35 1 -0.000000096 0.000001499 0.000000792 36 1 0.000000248 0.000000776 0.000000539 37 1 0.000000600 -0.000000371 0.000000019 38 1 0.000000536 -0.000001387 -0.000000623 39 1 -0.000000819 -0.000001923 -0.000001478 40 1 -0.000000776 -0.000000879 -0.000000801 41 1 -0.000000738 -0.000000230 -0.000000412 42 1 -0.000000613 0.000001173 0.000000429 43 1 0.000000093 0.000001871 0.000001113 44 1 0.000001131 0.000000748 0.000000892 45 1 0.000000841 0.000000097 0.000000410 46 1 -0.000001437 0.000000678 -0.000000169 47 1 -0.000001440 0.000001608 0.000000308 48 1 -0.000001369 0.000001392 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002694 RMS 0.000000898 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 0.000000398 RMS 0.000000088 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -7.23D-11 DEPred=-6.15D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00035 0.00103 0.00185 0.00337 Eigenvalues --- 0.00423 0.00661 0.00713 0.00850 0.01170 Eigenvalues --- 0.01241 0.01367 0.01681 0.01789 0.01828 Eigenvalues --- 0.02048 0.02069 0.02125 0.02148 0.02157 Eigenvalues --- 0.02191 0.02193 0.02201 0.02237 0.02238 Eigenvalues --- 0.02253 0.02316 0.02352 0.02388 0.02485 Eigenvalues --- 0.02880 0.03078 0.03444 0.03623 0.04315 Eigenvalues --- 0.04461 0.04840 0.05316 0.05444 0.05539 Eigenvalues --- 0.05664 0.05919 0.06142 0.06686 0.06916 Eigenvalues --- 0.07159 0.08006 0.08296 0.09755 0.10719 Eigenvalues --- 0.11864 0.12847 0.13280 0.13932 0.14535 Eigenvalues --- 0.15113 0.15444 0.15566 0.15640 0.15778 Eigenvalues --- 0.15938 0.15959 0.16023 0.16045 0.16605 Eigenvalues --- 0.16876 0.18048 0.18917 0.18998 0.20186 Eigenvalues --- 0.20938 0.21181 0.21712 0.21808 0.22208 Eigenvalues --- 0.22762 0.23167 0.23330 0.23733 0.24384 Eigenvalues --- 0.24718 0.24914 0.25595 0.25714 0.26855 Eigenvalues --- 0.28314 0.28971 0.29427 0.29715 0.30149 Eigenvalues --- 0.30578 0.31939 0.32923 0.33988 0.34328 Eigenvalues --- 0.34406 0.34632 0.34750 0.35108 0.35248 Eigenvalues --- 0.35309 0.35455 0.35505 0.35538 0.35603 Eigenvalues --- 0.35827 0.35978 0.36186 0.36505 0.36880 Eigenvalues --- 0.37924 0.38699 0.39762 0.40211 0.40712 Eigenvalues --- 0.41153 0.42119 0.43321 0.44762 0.45097 Eigenvalues --- 0.45692 0.46163 0.46456 0.47170 0.47315 Eigenvalues --- 0.47625 0.48379 0.49201 0.49835 0.51124 Eigenvalues --- 0.52042 0.52787 0.53574 0.54829 0.59003 Eigenvalues --- 0.59775 0.65404 1.30060 Eigenvalue 1 is 1.15D-08 Eigenvector: D105 D27 D2 D106 D18 1 0.23291 0.21667 -0.21434 0.21077 0.20896 D19 D101 D72 D102 D17 1 0.19820 -0.19609 -0.16821 -0.16594 0.15516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-4.96169572D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22604 0.49883 0.38794 -0.00325 -0.10956 Iteration 1 RMS(Cart)= 0.00005813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 -0.00003 -0.00003 3.10756 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.274730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992115 7.926229 6.673702 2 9 0 -2.014846 10.809353 2.836321 3 9 0 2.403613 9.481239 -0.007249 4 8 0 1.073290 8.394731 4.462058 5 7 0 1.118691 11.163804 5.087821 6 7 0 2.143165 10.900639 5.930200 7 7 0 2.713921 12.533127 4.472667 8 7 0 -0.509868 7.358267 6.485066 9 7 0 3.787480 4.284694 11.983316 10 6 0 3.070891 11.746284 5.522225 11 6 0 1.479657 12.132230 4.227397 12 6 0 -0.105645 10.394853 5.142195 13 6 0 -0.065329 9.168632 4.189081 14 6 0 -1.364311 8.316374 4.369059 15 6 0 -1.369661 7.100446 3.431395 16 6 0 -1.497306 7.857317 5.797617 17 6 0 -2.208361 7.236639 8.038637 18 6 0 -0.889759 7.008714 7.764418 19 6 0 2.997266 4.747664 11.271934 20 6 0 0.110855 6.432148 8.681608 21 6 0 -0.107446 6.402915 10.064223 22 6 0 0.833279 5.848495 10.917178 23 6 0 2.017918 5.320024 10.391865 24 6 0 2.251858 5.352258 9.013004 25 6 0 1.301848 5.905484 8.168681 26 6 0 0.057817 9.654002 2.747345 27 6 0 1.183264 9.330995 1.991487 28 6 0 1.306178 9.807526 0.696432 29 6 0 0.343101 10.607170 0.103617 30 6 0 -0.785340 10.935841 0.846441 31 6 0 -0.906442 10.458285 2.140025 32 1 0 4.037402 11.801889 6.002555 33 1 0 0.820489 12.508910 3.458552 34 1 0 0.916283 7.957436 5.317655 35 1 0 -2.220467 8.952045 4.132476 36 1 0 -2.756591 7.023086 8.943994 37 1 0 -1.010482 6.831426 10.484953 38 1 0 0.659024 5.831227 11.986836 39 1 0 3.171061 4.943630 8.609133 40 1 0 1.477124 5.927209 7.099602 41 1 0 1.959015 8.713461 2.423675 42 1 0 0.474426 10.962723 -0.911065 43 1 0 -1.570724 11.558138 0.434465 44 1 0 -0.944937 11.045777 4.894948 45 1 0 -0.214961 10.059254 6.173887 46 1 0 -0.487760 6.482544 3.612483 47 1 0 -2.263885 6.495549 3.598403 48 1 0 -1.362043 7.422324 2.387641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898260 0.000000 3 F 8.727373 5.419646 0.000000 4 O 4.651707 4.243820 4.788002 0.000000 5 N 5.467690 3.874783 5.517408 2.839262 0.000000 6 N 5.980887 5.183578 6.110305 3.095101 1.352186 7 N 7.656821 5.292472 5.429545 4.451753 2.190484 8 N 2.553373 5.242928 7.426004 2.770055 4.368823 9 N 9.349636 12.645382 13.141264 8.990470 10.099131 10 C 7.258013 5.827233 6.012551 4.043176 2.083044 11 C 6.608449 3.987060 5.080717 3.766843 1.344795 12 C 4.095281 3.022236 5.800676 2.419289 1.446804 13 C 4.035218 2.884882 4.878789 1.403528 2.488041 14 C 2.848392 2.997904 5.891200 2.440632 3.845748 15 C 3.718444 3.811347 5.632943 2.950499 5.044455 16 C 1.733992 4.213269 7.179886 2.946268 4.275525 17 C 1.718387 6.313939 9.541740 4.990222 5.932893 18 C 2.539960 6.324303 8.795367 4.084138 5.335056 19 C 8.192662 11.533643 12.246596 7.960979 9.107094 20 C 3.986526 7.605650 9.489464 4.752117 6.026576 21 C 4.705044 8.677409 10.826635 6.061824 6.995288 22 C 6.079285 9.900615 11.619203 6.943306 7.894009 23 C 6.761470 10.172619 11.207410 6.746018 7.943001 24 C 6.292608 9.280951 9.921515 5.599712 7.103886 25 C 4.975590 7.967588 8.991426 4.470754 6.097145 26 C 5.263418 2.374592 3.622208 2.357370 2.980400 27 C 6.428864 3.623147 2.346651 2.644317 3.598701 28 C 7.598839 4.075780 1.343873 4.028668 4.599885 29 C 7.840735 3.615034 2.350686 4.942072 5.074808 30 C 6.919869 2.342500 3.607503 4.794208 4.654740 31 C 5.596031 1.355226 4.064711 3.683671 3.645329 32 H 8.055141 6.902165 6.646234 4.771564 3.124543 33 H 6.773042 3.363746 4.866708 4.242334 2.133717 34 H 4.137077 4.783510 5.734869 0.973614 3.220961 35 H 2.847028 2.274179 6.228924 3.356793 4.117589 36 H 2.454662 7.224242 10.620498 6.052862 6.858092 37 H 4.432956 8.679529 11.347416 6.562110 7.240988 38 H 6.778588 10.754685 12.657972 7.960242 8.731786 39 H 7.115232 9.727574 9.768362 5.788693 7.436560 40 H 4.914425 7.362387 7.999802 3.634333 5.621180 41 H 6.572378 4.511609 2.587767 2.245241 3.715912 42 H 8.875015 4.501433 2.594888 5.985288 6.036733 43 H 7.357934 2.554768 4.505994 5.763632 5.389079 44 H 4.133580 2.332069 6.139389 3.359862 2.075979 45 H 3.537258 3.865434 6.737764 2.713040 2.044064 46 H 4.210354 4.653569 5.518575 2.610577 5.164447 47 H 3.469096 4.387675 6.610643 3.935673 5.954224 48 H 4.613174 3.478424 4.914752 3.343595 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460366 6.420416 0.000000 9 N 9.116727 11.207097 7.625274 0.000000 10 C 1.319937 1.359457 5.744875 9.896187 0.000000 11 C 2.203769 1.320714 5.643226 11.272274 2.087477 12 C 2.435964 3.601450 3.344780 9.964508 3.472919 13 C 3.302846 4.373155 2.957462 9.972316 4.272872 14 C 4.627956 5.867173 2.474980 10.038541 5.724080 15 C 5.746777 6.875603 3.182863 10.375930 6.758245 16 C 4.746833 6.430640 1.302564 8.885690 6.005691 17 C 6.066810 8.062121 2.305049 7.760450 7.385101 18 C 5.264035 7.371654 1.379582 6.862649 6.569531 19 C 8.192845 10.340394 6.483005 1.159674 9.057883 20 C 5.627428 7.855768 2.463289 5.387987 6.854455 21 C 6.510370 8.763852 3.726259 4.831172 7.699555 22 C 7.218719 9.473798 4.871045 3.508479 8.300381 23 C 7.146007 9.356826 5.080080 2.595376 8.131357 24 C 6.348230 8.508410 4.247549 3.510069 7.330751 25 C 5.538067 7.718817 2.868354 4.832884 6.651931 26 C 4.004167 4.280302 4.423034 11.315610 4.599589 27 C 4.347259 4.330452 5.191397 11.492770 4.675775 28 C 5.411818 4.865243 6.542566 12.808290 5.491928 29 C 6.105361 5.330919 7.211506 13.891174 6.172498 30 C 5.867026 5.286366 6.683488 13.754215 6.114760 31 C 4.884794 4.780504 5.352267 12.531421 5.377490 32 H 2.098957 2.151016 6.376227 9.609380 1.080719 33 H 3.231880 2.148046 6.120356 12.211157 3.147166 34 H 3.246983 4.988232 1.937978 8.134116 4.363434 35 H 5.105891 6.106396 3.316769 10.932305 6.143097 36 H 6.937289 8.959901 3.347602 7.717586 8.244795 37 H 6.873846 9.084501 4.065375 5.634836 8.089629 38 H 8.036446 10.276226 5.828176 3.489844 9.088245 39 H 6.612050 8.655622 4.887880 3.492747 7.470952 40 H 5.152292 7.215858 2.524622 5.646793 6.236171 41 H 4.136832 4.399784 4.942351 10.693176 4.476081 42 H 7.042120 6.038714 8.286355 14.894209 6.981606 43 H 6.665462 5.967903 7.441378 14.662513 6.889506 44 H 3.260243 3.972125 4.039244 10.879015 4.124446 45 H 2.515566 4.194347 2.734801 9.116718 3.750674 46 H 5.640315 6.899293 3.003183 9.652931 6.634612 47 H 6.653133 7.873705 3.486213 10.574198 7.728592 48 H 6.077408 6.861569 4.185594 11.333106 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342359 1.553599 0.000000 14 C 4.761196 2.549913 1.563998 0.000000 15 C 5.837044 3.921439 2.559836 1.535488 0.000000 16 C 5.440844 2.967388 2.521407 1.506385 2.487599 17 C 7.217606 4.773375 4.810848 3.917147 4.684938 18 C 6.661461 4.353944 4.257694 3.669282 4.360482 19 C 10.317968 8.893397 8.893327 8.911158 9.277914 20 C 7.362374 5.317646 5.263287 4.931988 5.495752 21 C 8.331415 6.337344 6.493709 6.138071 6.787794 22 C 9.200886 7.409547 7.556328 7.334691 7.902992 23 C 9.203073 7.604108 7.591194 7.529394 7.943157 24 C 8.334648 6.780026 6.572997 6.590059 6.879384 25 C 7.371412 5.594202 5.324897 5.230480 5.568373 26 C 3.217732 2.512148 1.526222 2.538042 3.004374 27 C 3.596396 3.566517 2.532739 3.629387 3.683220 28 C 4.231083 4.701383 3.806286 4.779460 4.687048 29 C 4.541270 5.062975 4.350543 5.133908 5.128818 30 C 4.241748 4.382711 3.848985 4.427827 4.661938 31 C 3.585064 3.107784 2.563066 3.125064 3.627298 32 H 3.130874 4.459239 5.201455 6.632921 7.612540 33 H 1.080515 2.856854 3.532110 4.814534 5.835150 34 H 4.351432 2.648797 1.924639 2.495952 3.085117 35 H 4.879908 2.752035 2.166733 1.092270 2.154949 36 H 8.142201 5.731492 5.869877 4.953894 5.684919 37 H 8.570666 6.485507 6.781876 6.303524 7.067819 38 H 10.029206 8.261993 8.512811 8.264404 8.883809 39 H 8.586992 7.243776 6.918216 7.065637 7.216577 40 H 6.837532 5.128005 4.621376 4.608440 4.789197 41 H 3.895021 3.805293 2.724300 3.871266 3.833719 42 H 5.364888 6.107447 5.433377 6.185776 6.097114 43 H 4.901096 5.065808 4.698201 5.102223 5.375224 44 H 2.739463 1.090524 2.189893 2.811063 4.229422 45 H 3.310254 1.090396 2.180608 2.759717 4.196324 46 H 6.013968 4.218079 2.779565 2.168797 1.091946 47 H 6.795727 4.716552 3.511113 2.172221 1.092441 48 H 5.800274 4.242880 2.824225 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226555 1.365963 0.000000 19 C 7.735585 6.614209 5.702981 0.000000 20 C 3.596484 2.537594 1.474753 4.228314 0.000000 21 C 4.717089 3.035118 2.503620 3.719900 1.400047 22 C 5.973015 4.411861 3.775562 2.453675 2.420810 23 C 6.316785 5.203127 4.267287 1.435702 2.792613 24 C 5.538074 4.939011 3.764648 2.454371 2.420718 25 C 4.155342 3.756388 2.486702 3.720910 1.399619 26 C 3.866606 6.243154 5.750345 10.265532 6.752677 27 C 4.883012 7.242753 6.558746 10.508294 7.369607 28 C 6.138805 8.536358 7.912769 11.844966 8.751286 29 C 6.585623 8.990828 8.553169 12.888356 9.542887 30 C 5.873529 8.211989 7.955604 12.700100 9.081644 31 C 4.526824 6.845993 6.598001 11.456086 7.748354 32 H 6.799607 7.999793 7.096169 8.866247 7.171417 33 H 5.699185 7.612355 7.191493 11.226051 8.044311 34 H 2.462884 4.205554 3.185672 7.077187 3.780397 35 H 2.119926 4.266246 4.328778 9.791498 5.699083 36 H 3.490190 1.079738 2.208318 6.610879 2.939439 37 H 4.822921 2.753829 2.728977 4.585134 2.160758 38 H 6.860120 5.077928 4.649089 2.674429 3.403840 39 H 6.179632 5.875503 4.633398 2.675653 3.403791 40 H 3.777263 4.022336 2.685846 4.594619 2.150441 41 H 4.905367 7.146735 6.288498 9.751780 6.912439 42 H 7.650992 10.058738 9.631157 13.907449 10.614974 43 H 6.516507 8.769570 8.653853 13.590432 9.854890 44 H 3.359494 5.097897 4.953259 9.791483 6.061276 45 H 2.575756 3.926588 3.505843 8.032527 4.421620 46 H 2.772002 4.808322 4.204405 8.591997 5.104597 47 H 2.697887 4.501997 4.416700 9.466673 5.610917 48 H 3.440269 5.717035 5.413304 10.251247 6.539412 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788414 2.425798 1.398937 0.000000 25 C 2.413840 2.788734 2.407917 1.386167 0.000000 26 C 8.008345 9.045961 9.003558 7.910582 6.707451 27 C 8.683816 9.587401 9.346170 8.140881 7.064413 28 C 10.067036 10.970926 10.707272 9.482040 8.429737 29 C 10.820926 11.824482 11.687899 10.518300 9.384579 30 C 10.294390 11.398279 11.424131 10.348609 9.125571 31 C 8.937412 10.065546 10.151181 9.126018 7.870784 32 H 7.926275 8.358398 8.084488 7.338168 6.851493 33 H 9.043181 9.999619 10.059063 9.171609 8.125408 34 H 5.098476 5.984077 5.823843 4.714479 3.533769 35 H 6.793272 8.061611 8.386623 7.535231 6.162726 36 H 2.942362 4.261489 5.271877 5.280245 4.280312 37 H 1.084486 2.133642 3.385884 3.872652 3.401375 38 H 2.147265 1.083897 2.156816 3.407376 3.872602 39 H 3.872390 3.407503 2.156281 1.083985 2.147817 40 H 3.395016 3.872289 3.391184 2.142869 1.083571 41 H 8.245414 9.034097 8.660886 7.402884 6.428196 42 H 11.899049 12.891526 12.727083 11.537925 10.426029 43 H 11.020424 12.176474 12.285855 11.256838 10.001114 44 H 6.998497 8.151138 8.472240 7.719717 6.495228 45 H 5.339952 6.428695 6.725875 6.025080 4.851157 46 H 6.463430 7.450217 7.320512 6.160250 4.928959 47 H 6.816571 7.973430 8.115838 7.142615 5.826669 48 H 7.844943 8.947032 8.939318 7.825656 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786047 2.381186 1.390393 0.000000 31 C 1.394813 2.379016 2.720870 2.393843 1.384227 32 H 5.571976 5.508184 6.292218 7.062060 7.112974 33 H 3.039405 3.518952 3.893928 3.885885 3.446209 34 H 3.197154 3.608510 4.993050 5.876719 5.635439 35 H 2.757156 4.038914 4.997547 5.054011 4.097934 36 H 7.296648 8.317828 9.606325 10.030255 9.206837 37 H 8.305346 9.121367 10.489958 11.129267 10.478445 38 H 10.017149 10.603312 11.987618 12.810947 12.339031 39 H 8.138824 8.184959 9.473442 10.602681 10.574454 40 H 5.903013 6.145320 7.489103 8.493047 8.325092 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377844 2.162528 1.083423 44 H 2.748591 3.987455 4.922227 4.980790 4.053143 45 H 3.461189 4.469660 5.690320 6.120443 5.429126 46 H 3.332307 3.678808 4.772533 5.478597 5.250847 47 H 4.011287 4.743919 5.668859 5.992940 5.429141 48 H 2.669415 3.206017 3.958380 4.274053 3.879778 31 32 33 34 35 31 C 0.000000 32 H 6.416074 0.000000 33 H 2.987618 4.161774 0.000000 34 H 4.435528 4.999029 4.917454 0.000000 35 H 2.822283 7.125990 4.727882 3.497584 0.000000 36 H 7.843318 8.811774 8.542824 5.245316 5.211431 37 H 9.099602 8.383229 9.217189 5.628613 6.805516 38 H 10.991817 9.103509 10.832781 7.004636 8.928715 39 H 9.427980 7.387862 9.449186 5.000088 8.073192 40 H 7.128074 6.501569 7.550310 2.758931 5.623669 41 H 3.366856 5.163959 4.095442 3.167647 4.521615 42 H 3.386798 7.822860 4.648011 6.929930 6.061566 43 H 2.135388 7.906587 3.970764 6.557118 4.570467 44 H 2.817131 5.159671 2.705683 3.630519 2.567499 45 H 4.112105 4.598774 3.800791 2.535840 3.068440 46 H 4.260276 7.381394 6.168654 2.655985 3.061226 47 H 4.435402 8.581574 6.759691 3.899539 2.514258 48 H 3.079926 7.835956 5.637699 3.749946 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727139 2.458313 0.000000 39 H 6.290734 4.956590 4.301981 0.000000 40 H 4.746269 4.297255 4.956164 2.472961 0.000000 41 H 8.222461 8.794554 10.072304 7.344424 5.464404 42 H 11.094250 12.212362 13.882441 11.581687 9.514861 43 H 9.715197 11.120611 13.085357 11.535226 9.242336 44 H 5.988231 7.000943 8.947575 8.244562 6.076727 45 H 4.832359 5.443989 7.240887 6.600392 4.560032 46 H 5.819346 6.901145 8.477566 6.381358 4.040936 47 H 5.394108 7.007739 8.907892 7.553443 5.155245 48 H 6.714903 8.126452 9.937850 8.087022 5.700773 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469880 5.977564 4.533214 0.000000 45 H 4.538879 7.175517 6.084875 1.772505 0.000000 46 H 3.518091 6.438967 6.085579 4.762019 4.407728 47 H 4.912433 6.912979 6.010056 4.911743 4.850896 48 H 3.563391 5.175761 4.578580 4.426057 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321903 0.0729810 0.0655230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5460962903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5036425395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000075 -0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000352 0.000000743 0.000001151 2 9 0.000000443 0.000001744 0.000001254 3 9 -0.000001724 0.000000188 -0.000000040 4 8 -0.000001337 -0.000001146 0.000002310 5 7 0.000002286 -0.000000839 -0.000001346 6 7 0.000001373 -0.000001961 0.000002262 7 7 -0.000000588 -0.000002469 -0.000000935 8 7 0.000002017 -0.000000069 -0.000000512 9 7 0.000000299 -0.000003744 -0.000000784 10 6 0.000001133 -0.000000599 -0.000000823 11 6 0.000003426 0.000002597 0.000000815 12 6 0.000000806 0.000000000 0.000000544 13 6 -0.000000237 -0.000000229 -0.000000595 14 6 -0.000001447 0.000000809 0.000000905 15 6 -0.000001358 0.000002024 0.000000057 16 6 -0.000000142 0.000002499 0.000000282 17 6 0.000000237 0.000001376 0.000001148 18 6 -0.000001845 -0.000000657 0.000000450 19 6 -0.000001382 -0.000000522 -0.000003383 20 6 -0.000000405 -0.000000147 -0.000001386 21 6 0.000000028 -0.000000310 0.000000749 22 6 -0.000000847 -0.000000735 -0.000000857 23 6 0.000001248 -0.000003116 -0.000000549 24 6 -0.000000145 -0.000001949 -0.000000653 25 6 -0.000000092 -0.000000681 -0.000001035 26 6 -0.000000248 0.000001567 0.000000221 27 6 -0.000000642 0.000000302 0.000000391 28 6 0.000000703 0.000000176 -0.000001310 29 6 -0.000000917 0.000001126 0.000000513 30 6 -0.000000639 0.000001464 0.000001340 31 6 -0.000000189 0.000000746 -0.000000094 32 1 0.000001267 -0.000001893 -0.000000387 33 1 0.000001468 0.000000165 0.000001132 34 1 0.000000376 0.000000251 -0.000001374 35 1 -0.000000200 0.000001107 0.000000928 36 1 -0.000000056 0.000000546 0.000000119 37 1 0.000000753 -0.000000651 0.000000124 38 1 0.000000238 -0.000001393 -0.000000520 39 1 -0.000000831 -0.000001947 -0.000001745 40 1 -0.000000710 -0.000001060 -0.000001004 41 1 -0.000000672 -0.000000014 -0.000000534 42 1 -0.000000614 0.000001132 0.000000232 43 1 0.000000161 0.000001774 0.000001060 44 1 0.000001027 0.000000787 0.000000682 45 1 0.000001122 -0.000000462 0.000000640 46 1 -0.000000918 0.000000459 -0.000000004 47 1 -0.000001281 0.000001707 0.000000400 48 1 -0.000001298 0.000001302 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001192 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 0.000002948 RMS 0.000000523 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.49D-10 DEPred=-1.27D-11 R=-1.17D+01 Trust test=-1.17D+01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00128 0.00236 0.00279 0.00377 Eigenvalues --- 0.00493 0.00577 0.00744 0.00809 0.00884 Eigenvalues --- 0.01256 0.01519 0.01727 0.01797 0.01887 Eigenvalues --- 0.02045 0.02054 0.02125 0.02146 0.02156 Eigenvalues --- 0.02176 0.02188 0.02206 0.02223 0.02236 Eigenvalues --- 0.02251 0.02264 0.02322 0.02339 0.02449 Eigenvalues --- 0.02497 0.02937 0.03363 0.03558 0.04103 Eigenvalues --- 0.04489 0.04877 0.05081 0.05217 0.05462 Eigenvalues --- 0.05600 0.06012 0.06341 0.06410 0.06733 Eigenvalues --- 0.07349 0.07813 0.08068 0.08259 0.10463 Eigenvalues --- 0.10943 0.13630 0.13983 0.14456 0.14793 Eigenvalues --- 0.15194 0.15301 0.15538 0.15649 0.15753 Eigenvalues --- 0.15922 0.15995 0.16023 0.16299 0.16494 Eigenvalues --- 0.17048 0.17811 0.18798 0.19281 0.19752 Eigenvalues --- 0.20360 0.21354 0.21798 0.21954 0.22286 Eigenvalues --- 0.22786 0.23022 0.23342 0.23731 0.24277 Eigenvalues --- 0.24775 0.24973 0.25046 0.25960 0.26420 Eigenvalues --- 0.27976 0.28502 0.28654 0.29725 0.29983 Eigenvalues --- 0.30189 0.31883 0.32966 0.34114 0.34262 Eigenvalues --- 0.34400 0.34617 0.34957 0.35094 0.35159 Eigenvalues --- 0.35388 0.35486 0.35508 0.35560 0.35667 Eigenvalues --- 0.35812 0.36140 0.36192 0.36418 0.36656 Eigenvalues --- 0.37254 0.37840 0.38823 0.39532 0.40484 Eigenvalues --- 0.41285 0.41714 0.42626 0.43809 0.44586 Eigenvalues --- 0.45686 0.46128 0.46364 0.47067 0.47461 Eigenvalues --- 0.47545 0.48432 0.48822 0.49997 0.50576 Eigenvalues --- 0.51544 0.52152 0.52307 0.54798 0.59182 Eigenvalues --- 0.60311 0.66055 1.26473 Eigenvalue 1 is 4.36D-08 Eigenvector: D76 D65 D75 D66 D67 1 0.30820 -0.24319 0.24211 -0.23414 -0.21793 D68 D72 D63 D64 D74 1 -0.20888 -0.20857 -0.19271 -0.18366 0.17100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-1.42295107D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00662 -0.12220 0.56299 0.54643 0.00616 Iteration 1 RMS(Cart)= 0.00006908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54129 0.00000 0.00000 0.00000 0.00001 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90166 R24 2.84666 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00000 2.71309 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64490 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00001 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00000 0.00000 0.00000 1.86267 A3 1.91280 0.00000 0.00000 -0.00001 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78777 A7 1.78552 0.00000 0.00000 0.00001 0.00001 1.78553 A8 1.95816 0.00000 -0.00001 0.00000 -0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00001 0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91786 0.00000 -0.00001 0.00001 0.00000 1.91786 A20 1.89765 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91446 0.00000 0.00000 0.00000 -0.00001 1.91445 A22 1.92937 0.00000 0.00000 -0.00001 -0.00001 1.92936 A23 1.86881 0.00000 0.00001 0.00000 0.00001 1.86882 A24 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A25 1.90775 0.00000 0.00000 0.00000 0.00001 1.90776 A26 1.92732 0.00000 0.00000 0.00000 -0.00001 1.92731 A27 1.94350 0.00000 -0.00001 -0.00001 -0.00002 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00001 1.92679 A29 1.88489 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 -0.00001 -0.00001 1.92198 A34 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 -0.00001 0.00001 0.00000 2.14497 A41 2.15355 0.00000 0.00001 -0.00001 0.00000 2.15355 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 -0.00001 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 -0.00001 2.08170 A47 2.20850 0.00000 0.00000 0.00001 0.00000 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00001 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10647 A52 2.09984 0.00000 0.00000 0.00000 0.00001 2.09985 A53 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00001 2.09878 A67 2.13994 0.00000 0.00000 0.00000 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 -0.00001 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00001 0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07588 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14094 0.00000 -0.00001 0.00001 0.00001 3.14094 A85 3.14257 0.00000 0.00001 -0.00001 0.00000 3.14256 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12813 0.00000 -0.00003 0.00001 -0.00002 3.12811 D3 0.00819 0.00000 0.00000 0.00000 -0.00001 0.00818 D4 -3.11232 0.00000 0.00001 0.00001 0.00002 -3.11230 D5 1.24832 0.00000 -0.00002 0.00003 0.00002 1.24834 D6 -0.86632 0.00000 -0.00001 0.00003 0.00002 -0.86630 D7 -2.96653 0.00000 -0.00001 0.00004 0.00003 -2.96650 D8 0.00556 0.00000 -0.00001 0.00000 -0.00001 0.00556 D9 3.08551 0.00000 0.00002 -0.00001 0.00000 3.08551 D10 -0.00685 0.00000 0.00002 -0.00001 0.00000 -0.00684 D11 3.14109 0.00000 0.00001 0.00000 0.00001 3.14111 D12 -3.08007 0.00000 -0.00002 0.00001 -0.00001 -3.08008 D13 0.06787 0.00000 -0.00002 0.00002 0.00000 0.06787 D14 -1.59133 0.00000 0.00000 -0.00001 -0.00001 -1.59134 D15 2.55000 0.00000 0.00000 -0.00001 -0.00001 2.55000 D16 0.50559 0.00000 -0.00001 0.00000 0.00000 0.50559 D17 1.47514 0.00000 0.00004 -0.00003 0.00000 1.47515 D18 -0.66671 0.00000 0.00004 -0.00003 0.00000 -0.66670 D19 -2.71112 0.00000 0.00003 -0.00002 0.00001 -2.71111 D20 -0.00269 0.00000 0.00000 0.00000 0.00001 -0.00269 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00122 0.00000 0.00000 -0.00001 0.00000 -0.00122 D23 -3.13580 0.00000 0.00001 -0.00001 0.00000 -3.13580 D24 0.00478 0.00000 -0.00001 0.00001 0.00000 0.00478 D25 3.13973 0.00000 -0.00001 0.00000 -0.00001 3.13972 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13626 0.00000 0.00003 0.00000 0.00003 -3.13623 D28 0.01492 0.00000 0.00000 -0.00001 -0.00001 0.01490 D29 -3.13695 0.00000 0.00000 0.00002 0.00002 -3.13693 D30 0.94365 0.00000 0.00003 0.00001 0.00004 0.94369 D31 3.06661 0.00000 0.00002 0.00001 0.00003 3.06665 D32 -1.10042 0.00000 0.00002 0.00001 0.00003 -1.10039 D33 3.06945 0.00000 0.00003 0.00002 0.00005 3.06950 D34 -1.09077 0.00000 0.00002 0.00002 0.00004 -1.09073 D35 1.02538 0.00000 0.00002 0.00002 0.00004 1.02542 D36 -1.11842 0.00000 0.00003 0.00001 0.00004 -1.11839 D37 1.00454 0.00000 0.00002 0.00000 0.00002 1.00456 D38 3.12069 0.00000 0.00002 0.00000 0.00003 3.12071 D39 -1.03820 0.00000 0.00001 0.00002 0.00003 -1.03817 D40 1.09354 0.00000 0.00001 0.00002 0.00002 1.09356 D41 -3.12669 0.00000 0.00001 0.00002 0.00003 -3.12667 D42 3.13098 0.00000 0.00002 0.00002 0.00004 3.13102 D43 -1.02047 0.00000 0.00001 0.00002 0.00003 -1.02044 D44 1.04248 0.00000 0.00002 0.00002 0.00004 1.04252 D45 1.02664 0.00000 0.00001 0.00002 0.00003 1.02667 D46 -3.12481 0.00000 0.00001 0.00001 0.00002 -3.12479 D47 -1.06185 0.00000 0.00001 0.00001 0.00003 -1.06183 D48 -0.03073 0.00000 0.00000 0.00002 0.00002 -0.03071 D49 -3.13922 0.00000 -0.00002 0.00002 0.00000 -3.13923 D50 2.04195 0.00000 0.00000 0.00002 0.00003 2.04198 D51 -1.06654 0.00000 -0.00002 0.00002 0.00000 -1.06654 D52 -2.13225 0.00000 0.00001 0.00003 0.00004 -2.13222 D53 1.04244 0.00000 -0.00002 0.00002 0.00001 1.04245 D54 1.00526 0.00000 0.00000 -0.00002 -0.00003 1.00523 D55 3.10226 0.00000 0.00000 -0.00002 -0.00003 3.10223 D56 -1.08952 0.00000 0.00000 -0.00001 -0.00001 -1.08953 D57 -1.13325 0.00000 0.00000 -0.00002 -0.00002 -1.13327 D58 0.96375 0.00000 0.00000 -0.00002 -0.00002 0.96373 D59 3.05516 0.00000 0.00000 -0.00001 -0.00001 3.05515 D60 3.08315 0.00000 0.00000 -0.00002 -0.00002 3.08314 D61 -1.10303 0.00000 0.00000 -0.00002 -0.00002 -1.10305 D62 0.98838 0.00000 0.00000 -0.00001 -0.00001 0.98837 D63 2.36828 0.00000 0.00003 -0.00006 -0.00003 2.36826 D64 -0.78806 0.00000 0.00000 -0.00005 -0.00006 -0.78811 D65 -1.76650 0.00000 0.00002 -0.00007 -0.00005 -1.76655 D66 1.36034 0.00000 -0.00001 -0.00006 -0.00007 1.36027 D67 0.30830 0.00000 0.00002 -0.00007 -0.00004 0.30825 D68 -2.84804 0.00000 -0.00001 -0.00006 -0.00007 -2.84812 D69 -0.01462 0.00000 0.00001 0.00001 0.00001 -0.01461 D70 3.13813 0.00000 0.00000 -0.00002 -0.00002 3.13810 D71 3.10379 0.00000 -0.00001 -0.00001 -0.00002 3.10377 D72 -0.02664 0.00000 -0.00002 -0.00004 -0.00006 -0.02670 D73 2.83220 0.00000 0.00001 0.00004 0.00005 2.83225 D74 -0.30759 0.00000 0.00001 0.00004 0.00005 -0.30754 D75 -0.32105 0.00000 0.00001 0.00007 0.00008 -0.32097 D76 2.82233 0.00000 0.00001 0.00008 0.00009 2.82242 D77 3.13161 0.00000 0.00000 0.00002 0.00002 3.13163 D78 -0.02914 0.00000 0.00000 0.00001 0.00001 -0.02913 D79 -0.01177 0.00000 0.00000 0.00002 0.00002 -0.01175 D80 3.11067 0.00000 0.00000 0.00000 0.00001 3.11068 D81 -3.13524 0.00000 0.00000 -0.00001 0.00000 -3.13524 D82 0.00039 0.00000 0.00000 -0.00002 -0.00003 0.00036 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 -0.00002 -0.00002 -3.13947 D85 0.00727 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 -0.00001 -0.00001 -3.11542 D88 0.01637 0.00000 0.00000 0.00000 -0.00001 0.01636 D89 3.13874 0.00000 0.00000 0.00000 -0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00693 0.00000 0.00000 -0.00001 -0.00001 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00002 0.00002 3.14088 D94 0.00208 0.00000 0.00000 0.00001 0.00001 0.00210 D95 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00455 D96 3.13985 0.00000 0.00000 0.00000 0.00001 3.13986 D97 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00006 D98 -3.13565 0.00000 0.00000 0.00000 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 -0.00001 -0.00001 3.13872 D100 0.00312 0.00000 0.00000 0.00001 0.00001 0.00314 D101 -3.10884 0.00000 -0.00003 -0.00001 -0.00004 -3.10888 D102 0.02629 0.00000 -0.00002 -0.00002 -0.00004 0.02625 D103 0.00143 0.00000 -0.00001 -0.00001 -0.00001 0.00141 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D105 -0.02333 0.00000 0.00003 0.00003 0.00006 -0.02327 D106 3.10756 0.00000 0.00003 0.00001 0.00004 3.10760 D107 -3.13279 0.00000 0.00001 0.00002 0.00003 -3.13277 D108 -0.00191 0.00000 0.00001 0.00001 0.00001 -0.00189 D109 3.13968 0.00000 0.00000 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00001 0.00000 0.00461 D112 -3.13509 0.00000 -0.00001 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00001 3.13971 D117 0.00057 0.00000 0.00000 0.00000 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 -0.00001 -0.00002 3.13197 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00002 -0.00869 D124 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.763407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926301 6.673713 2 9 0 -2.014796 10.809429 2.836385 3 9 0 2.403523 9.481169 -0.007335 4 8 0 1.073321 8.394742 4.462061 5 7 0 1.118725 11.163848 5.087802 6 7 0 2.143237 10.900708 5.930151 7 7 0 2.713896 12.533220 4.472611 8 7 0 -0.509860 7.358258 6.485075 9 7 0 3.787443 4.284662 11.983354 10 6 0 3.070926 11.746381 5.522149 11 6 0 1.479640 12.132295 4.227376 12 6 0 -0.105592 10.394868 5.142211 13 6 0 -0.065294 9.168652 4.189089 14 6 0 -1.364272 8.316389 4.369072 15 6 0 -1.369579 7.100446 3.431425 16 6 0 -1.497281 7.857349 5.797632 17 6 0 -2.208366 7.236672 8.038644 18 6 0 -0.889774 7.008697 7.764422 19 6 0 2.997225 4.747622 11.271970 20 6 0 0.110827 6.432110 8.681615 21 6 0 -0.107512 6.402818 10.064227 22 6 0 0.833205 5.848402 10.917188 23 6 0 2.017877 5.319971 10.391891 24 6 0 2.251845 5.352251 9.013033 25 6 0 1.301849 5.905490 8.168703 26 6 0 0.057836 9.654024 2.747344 27 6 0 1.183254 9.330991 1.991456 28 6 0 1.306121 9.807486 0.696382 29 6 0 0.343027 10.607120 0.103582 30 6 0 -0.785379 10.935829 0.846444 31 6 0 -0.906435 10.458310 2.140044 32 1 0 4.037450 11.802008 6.002448 33 1 0 0.820437 12.508969 3.458560 34 1 0 0.916307 7.957433 5.317646 35 1 0 -2.220437 8.952039 4.132469 36 1 0 -2.756618 7.023112 8.943986 37 1 0 -1.010571 6.831284 10.484953 38 1 0 0.658922 5.831099 11.986842 39 1 0 3.171066 4.943652 8.609169 40 1 0 1.477149 5.927242 7.099628 41 1 0 1.959013 8.713462 2.423636 42 1 0 0.474316 10.962637 -0.911116 43 1 0 -1.570773 11.558125 0.434486 44 1 0 -0.944913 11.045771 4.894999 45 1 0 -0.214869 10.059261 6.173906 46 1 0 -0.487651 6.482584 3.612533 47 1 0 -2.263778 6.495516 3.598435 48 1 0 -1.361959 7.422303 2.387664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727351 5.419645 0.000000 4 O 4.651710 4.243819 4.788033 0.000000 5 N 5.467689 3.874719 5.517476 2.839288 0.000000 6 N 5.980933 5.183528 6.110367 3.095137 1.352191 7 N 7.656816 5.292374 5.429666 4.451809 2.190482 8 N 2.553375 5.242933 7.426031 2.770081 4.368887 9 N 9.349646 12.645378 13.141367 8.990499 10.099202 10 C 7.258048 5.827158 6.012637 4.043228 2.083048 11 C 6.608427 3.986967 5.080828 3.766892 1.344798 12 C 4.095264 3.022210 5.800718 2.419286 1.446804 13 C 4.035211 2.884876 4.878801 1.403529 2.488050 14 C 2.848391 2.997925 5.891173 2.440624 3.845759 15 C 3.718469 3.811421 5.632869 2.950453 5.044450 16 C 1.733992 4.213262 7.179882 2.946275 4.275544 17 C 1.718385 6.313917 9.541754 4.990245 5.932934 18 C 2.539956 6.324301 8.795404 4.084171 5.335132 19 C 8.192671 11.533644 12.246700 7.961015 9.107176 20 C 3.986523 7.605649 9.489524 4.752153 6.026665 21 C 4.705036 8.677421 10.826721 6.061880 6.995417 22 C 6.079278 9.900620 11.619298 6.943354 7.894126 23 C 6.761476 10.172623 11.207506 6.746057 7.943093 24 C 6.292615 9.280948 9.921593 5.599734 7.103947 25 C 4.975599 7.967582 8.991483 4.470772 6.097197 26 C 5.263406 2.374593 3.622207 2.357382 2.980402 27 C 6.428855 3.623148 2.346652 2.644340 3.598734 28 C 7.598813 4.075781 1.343871 4.028694 4.599935 29 C 7.840690 3.615034 2.350683 4.942093 5.074849 30 C 6.919819 2.342500 3.607502 4.794222 4.654752 31 C 5.595997 1.355226 4.064709 3.683681 3.645317 32 H 8.055193 6.902090 6.646316 4.771616 3.124545 33 H 6.772992 3.363641 4.866843 4.242385 2.133720 34 H 4.137083 4.783503 5.734894 0.973611 3.221008 35 H 2.847017 2.274208 6.228881 3.356792 4.117616 36 H 2.454656 7.224215 10.620510 6.052888 6.858143 37 H 4.432948 8.679556 11.347512 6.562182 7.241150 38 H 6.778576 10.754692 12.658077 7.960297 8.731917 39 H 7.115243 9.727566 9.768435 5.788702 7.436596 40 H 4.914442 7.362382 7.999843 3.634336 5.621205 41 H 6.572381 4.511607 2.587776 2.245263 3.715946 42 H 8.874961 4.501435 2.594881 5.985309 6.036785 43 H 7.357869 2.554764 4.505994 5.763643 5.389082 44 H 4.133503 2.332037 6.139453 3.359859 2.075986 45 H 3.537270 3.865428 6.737797 2.713018 2.044066 46 H 4.210387 4.653618 5.518500 2.610495 5.164407 47 H 3.469138 4.387774 6.610552 3.935624 5.954231 48 H 4.613194 3.478529 4.914651 3.343553 5.238673 6 7 8 9 10 6 N 0.000000 7 N 2.261675 0.000000 8 N 4.460473 6.420502 0.000000 9 N 9.116838 11.207251 7.625278 0.000000 10 C 1.319937 1.359454 5.744987 9.896353 0.000000 11 C 2.203772 1.320708 5.643292 11.272377 2.087476 12 C 2.435972 3.601448 3.344805 9.964516 3.472924 13 C 3.302866 4.373168 2.957485 9.972337 4.272892 14 C 4.627990 5.867183 2.474976 10.038540 5.724107 15 C 5.746782 6.875600 3.182823 10.375886 6.758248 16 C 4.746890 6.430666 1.302563 8.885694 6.005744 17 C 6.066906 8.062176 2.305056 7.760466 7.385197 18 C 5.264167 7.371758 1.379586 6.862660 6.569671 19 C 8.192972 10.340556 6.483010 1.159674 9.058063 20 C 5.627576 7.855904 2.463288 5.387998 6.854625 21 C 6.510566 8.764037 3.726268 4.831181 7.699779 22 C 7.218899 9.473983 4.871048 3.508492 8.300601 23 C 7.146150 9.356991 5.080086 2.595378 8.131546 24 C 6.348333 8.508540 4.247546 3.510073 7.330898 25 C 5.538163 7.718924 2.868349 4.832890 6.652059 26 C 4.004170 4.280300 4.423059 11.315648 4.599587 27 C 4.347287 4.330505 5.191428 11.492835 4.675811 28 C 5.411861 4.865323 6.542589 12.808367 5.491983 29 C 6.105395 5.330975 7.211517 13.891236 6.172536 30 C 5.867035 5.286367 6.683493 13.754253 6.114760 31 C 4.884785 4.780473 5.352279 12.531447 5.377467 32 H 2.098955 2.151016 6.376353 9.609590 1.080718 33 H 3.231884 2.148040 6.120401 12.211244 3.147164 34 H 3.247058 4.988310 1.938002 8.134146 4.363522 35 H 5.105940 6.106407 3.316770 10.932311 6.143132 36 H 6.937401 8.959967 3.347609 7.717616 8.244907 37 H 6.874077 9.084712 4.065395 5.634840 8.089883 38 H 8.036643 10.276430 5.828182 3.489860 9.088486 39 H 6.612116 8.655730 4.887874 3.492751 7.471067 40 H 5.152350 7.215934 2.524616 5.646796 6.236260 41 H 4.136862 4.399852 4.942387 10.693251 4.476128 42 H 7.042164 6.038789 8.286362 14.894278 6.981657 43 H 6.665463 5.967885 7.441374 14.662540 6.889493 44 H 3.260254 3.972128 4.039228 10.878996 4.124455 45 H 2.515575 4.194347 2.734824 9.116698 3.750681 46 H 5.640279 6.899264 3.003131 9.652871 6.634581 47 H 6.653150 7.873709 3.486150 10.574120 7.728604 48 H 6.077410 6.861565 4.185565 11.333067 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342374 1.553599 0.000000 14 C 4.761202 2.549920 1.563998 0.000000 15 C 5.837045 3.921438 2.559823 1.535490 0.000000 16 C 5.440856 2.967385 2.521411 1.506384 2.487599 17 C 7.217636 4.773383 4.810860 3.917147 4.684932 18 C 6.661537 4.353973 4.257720 3.669280 4.360447 19 C 10.318080 8.893414 8.893353 8.911159 9.277872 20 C 7.362472 5.317675 5.263314 4.931983 5.495705 21 C 8.331553 6.337405 6.493756 6.138077 6.787751 22 C 9.201020 7.409592 7.556367 7.334691 7.902944 23 C 9.203190 7.604133 7.591225 7.529396 7.943112 24 C 8.334735 6.780027 6.573012 6.590053 6.879335 25 C 7.371484 5.594199 5.324907 5.230472 5.568326 26 C 3.217739 2.512159 1.526229 2.538042 3.004371 27 C 3.596455 3.566541 2.532749 3.629375 3.683178 28 C 4.231166 4.701420 3.806296 4.779437 4.686993 29 C 4.541334 5.063012 4.350549 5.133879 5.128774 30 C 4.241761 4.382734 3.848988 4.427808 4.661928 31 C 3.585043 3.107794 2.563069 3.125061 3.627316 32 H 3.130873 4.459243 5.201475 6.632952 7.612543 33 H 1.080514 2.856858 3.532125 4.814531 5.835155 34 H 4.351494 2.648800 1.924639 2.495933 3.085050 35 H 4.879918 2.752073 2.166741 1.092268 2.154952 36 H 8.142238 5.731507 5.869890 4.953891 5.684909 37 H 8.570830 6.485600 6.781942 6.303542 7.067786 38 H 10.029355 8.262048 8.512855 8.264406 8.883762 39 H 8.587061 7.243759 6.918220 7.065626 7.216527 40 H 6.837581 5.127985 4.621375 4.608431 4.789153 41 H 3.895086 3.805308 2.724306 3.871254 3.833665 42 H 5.364968 6.107489 5.433383 6.185743 6.097059 43 H 4.901092 5.065826 4.698200 5.102201 5.375223 44 H 2.739473 1.090526 2.189889 2.811047 4.229418 45 H 3.310258 1.090398 2.180608 2.759738 4.196325 46 H 6.013942 4.218039 2.779526 2.168792 1.091948 47 H 6.795736 4.716562 3.511106 2.172227 1.092440 48 H 5.800280 4.242892 2.824218 2.173792 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735590 6.614223 5.702991 0.000000 20 C 3.596481 2.537595 1.474753 4.228325 0.000000 21 C 4.717091 3.035109 2.503622 3.719907 1.400052 22 C 5.973013 4.411855 3.775562 2.453684 2.420812 23 C 6.316790 5.203138 4.267296 1.435704 2.792622 24 C 5.538074 4.939024 3.764653 2.454376 2.420721 25 C 4.155341 3.756404 2.486708 3.720917 1.399622 26 C 3.866611 6.243165 5.750373 10.265575 6.752711 27 C 4.883018 7.242772 6.558783 10.508364 7.369657 28 C 6.138799 8.536364 7.912798 11.845046 8.751333 29 C 6.585604 8.990814 8.553182 12.888420 9.542917 30 C 5.873508 8.211966 7.955607 12.700141 9.081661 31 C 4.526814 6.845981 6.598010 11.456116 7.748371 32 H 6.799671 7.999913 7.096331 8.866470 7.171618 33 H 5.699179 7.612354 7.191541 11.226144 8.044381 34 H 2.462886 4.205580 3.185709 7.077222 3.780436 35 H 2.119921 4.266243 4.328779 9.791506 5.699084 36 H 3.490190 1.079737 2.208322 6.610905 2.939449 37 H 4.822932 2.753812 2.728984 4.585136 2.160764 38 H 6.860118 5.077918 4.649089 2.674439 3.403843 39 H 6.179631 5.875520 4.633404 2.675660 3.403795 40 H 3.777266 4.022360 2.685856 4.594624 2.150444 41 H 4.905379 7.146766 6.288545 9.751860 6.912500 42 H 7.650968 10.058718 9.631166 13.907519 10.615003 43 H 6.516477 8.769532 8.653844 13.590460 9.854894 44 H 3.359447 5.097847 4.953240 9.791470 6.061263 45 H 2.575767 3.926612 3.505877 8.032516 4.421641 46 H 2.772001 4.808322 4.204365 8.591939 5.104539 47 H 2.697883 4.501981 4.416638 9.466595 5.610836 48 H 3.440271 5.717031 5.413277 10.251210 6.539373 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407737 1.399508 0.000000 24 C 2.788416 2.425801 1.398940 0.000000 25 C 2.413844 2.788737 2.407923 1.386167 0.000000 26 C 8.008398 9.046010 9.003603 7.910612 6.707474 27 C 8.683887 9.587474 9.346239 8.140934 7.064454 28 C 10.067107 10.971001 10.707347 9.482099 8.429779 29 C 10.820978 11.824540 11.687958 10.518343 9.384606 30 C 10.294426 11.398316 11.424169 10.348635 9.125585 31 C 8.937447 10.065578 10.151212 9.126037 7.870795 32 H 7.926538 8.358664 8.084719 7.338350 6.851650 33 H 9.043285 9.999723 10.059157 9.171680 8.125463 34 H 5.098535 5.984128 5.823883 4.714501 3.533785 35 H 6.793285 8.061619 8.386631 7.535229 6.162722 36 H 2.942357 4.261490 5.271899 5.280269 4.280338 37 H 1.084485 2.133634 3.385886 3.872653 3.401381 38 H 2.147262 1.083897 2.156821 3.407380 3.872606 39 H 3.872394 3.407509 2.156283 1.083986 2.147817 40 H 3.395021 3.872292 3.391188 2.142869 1.083570 41 H 8.245497 9.034181 8.660965 7.402948 6.428247 42 H 11.899102 12.891586 12.727145 11.537971 10.426057 43 H 11.020445 12.176497 12.285881 11.256853 10.001117 44 H 6.998511 8.151141 8.472232 7.719691 6.495195 45 H 5.340009 6.428726 6.725877 6.025053 4.851130 46 H 6.463375 7.450156 7.320453 6.160186 4.928898 47 H 6.816490 7.973343 8.115757 7.142532 5.826592 48 H 7.844909 8.946994 8.939281 7.825613 6.543471 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385410 0.000000 29 C 2.824749 2.428693 1.385055 0.000000 30 C 2.442838 2.786049 2.381187 1.390393 0.000000 31 C 1.394815 2.379018 2.720871 2.393841 1.384225 32 H 5.571971 5.508214 6.292266 7.062091 7.112969 33 H 3.039424 3.519030 3.894037 3.885977 3.446239 34 H 3.197162 3.608527 4.993069 5.876730 5.635443 35 H 2.757151 4.038892 4.997509 5.053966 4.097899 36 H 7.296658 8.317846 9.606329 10.030237 9.206808 37 H 8.305416 9.121452 10.490041 11.129331 10.478494 38 H 10.017204 10.603392 11.987702 12.811012 12.339073 39 H 8.138845 8.185003 9.473495 10.602721 10.574476 40 H 5.903027 6.145348 7.489132 8.493065 8.325099 41 H 2.145674 1.081631 2.146291 3.402941 3.867575 42 H 3.907718 3.404377 2.147167 1.083163 2.162537 43 H 3.409880 3.868972 3.377847 2.162530 1.083423 44 H 2.748615 3.987496 4.922285 4.980851 4.053188 45 H 3.461200 4.469677 5.690349 6.120476 5.429153 46 H 3.332288 3.678755 4.772477 5.478555 5.250836 47 H 4.011287 4.743873 5.668796 5.992889 5.429134 48 H 2.669413 3.205960 3.958306 4.273999 3.879776 31 32 33 34 35 31 C 0.000000 32 H 6.416049 0.000000 33 H 2.987603 4.161771 0.000000 34 H 4.435530 4.999124 4.917507 0.000000 35 H 2.822271 7.126030 4.727877 3.497577 0.000000 36 H 7.843302 8.811915 8.542825 5.245348 5.211424 37 H 9.099652 8.383523 9.217315 5.628688 6.805544 38 H 10.991854 9.103800 10.832896 7.004692 8.928726 39 H 9.427993 7.388008 9.449247 5.000094 8.073185 40 H 7.128080 6.501678 7.550350 2.758927 5.623661 41 H 3.366855 5.164002 4.095522 3.167666 4.521596 42 H 3.386797 7.822905 4.648119 6.929942 6.061514 43 H 2.135384 7.906570 3.970769 6.557118 4.570430 44 H 2.817156 5.159679 2.705692 3.630509 2.567514 45 H 4.112121 4.598781 3.800794 2.535827 3.068502 46 H 4.260282 7.381363 6.168640 2.655879 3.061223 47 H 4.435428 8.581586 6.759702 3.899465 2.514274 48 H 3.079960 7.835949 5.637716 3.749888 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336677 0.000000 38 H 4.727133 2.458302 0.000000 39 H 6.290762 4.956592 4.301988 0.000000 40 H 4.746300 4.297262 4.956168 2.472958 0.000000 41 H 8.222494 8.794648 10.072395 7.344478 5.464440 42 H 11.094225 12.212426 13.882510 11.581730 9.514878 43 H 9.715151 11.120644 13.085385 11.535239 9.242336 44 H 5.988184 7.000985 8.947588 8.244525 6.076685 45 H 4.832394 5.444089 7.240932 6.600342 4.559985 46 H 5.819344 6.901100 8.477506 6.381293 4.040876 47 H 5.394085 7.007666 8.907805 7.553361 5.155174 48 H 6.714893 8.126430 9.937812 8.086975 5.700733 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950577 2.519452 0.000000 44 H 4.469909 5.977633 4.533253 0.000000 45 H 4.538883 7.175556 6.084900 1.772503 0.000000 46 H 3.518019 6.438918 6.085578 4.761983 4.407682 47 H 4.912372 6.912915 6.010062 4.911751 4.850913 48 H 3.563319 5.175695 4.578594 4.426079 4.754470 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774202 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321903 0.0729799 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5396813573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4972277629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000167 0.000007 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000000365 0.000001574 -0.000000159 2 9 -0.000000033 0.000000473 0.000000523 3 9 -0.000000472 -0.000000138 -0.000000411 4 8 -0.000000133 0.000000431 -0.000000499 5 7 0.000004978 0.000000257 -0.000000599 6 7 -0.000001295 -0.000002308 -0.000000482 7 7 0.000004181 0.000000668 -0.000002461 8 7 -0.000000096 -0.000000862 0.000002555 9 7 -0.000000208 -0.000003512 -0.000000971 10 6 -0.000000655 -0.000002096 0.000000920 11 6 -0.000000989 -0.000000810 0.000002394 12 6 -0.000002119 -0.000000214 0.000000891 13 6 0.000001704 0.000002268 -0.000001010 14 6 -0.000001582 0.000000116 -0.000000410 15 6 0.000000671 0.000001613 0.000000860 16 6 -0.000000353 0.000001145 -0.000000846 17 6 0.000000742 -0.000000689 -0.000000850 18 6 0.000001432 0.000001788 0.000000062 19 6 -0.000002442 -0.000000249 -0.000004699 20 6 0.000001135 -0.000001936 0.000001003 21 6 0.000000890 0.000000553 -0.000002792 22 6 0.000004705 -0.000004274 -0.000000536 23 6 -0.000002318 -0.000000686 -0.000000943 24 6 0.000001216 -0.000001909 0.000001517 25 6 -0.000003821 -0.000001393 0.000000462 26 6 -0.000002201 0.000000640 0.000003357 27 6 -0.000001004 0.000000213 0.000000393 28 6 -0.000000401 0.000000144 0.000000282 29 6 -0.000000937 0.000001145 0.000000514 30 6 -0.000000607 0.000001642 0.000000473 31 6 0.000001051 0.000000766 0.000002196 32 1 0.000001888 -0.000001592 -0.000000342 33 1 0.000001135 0.000000078 0.000000528 34 1 0.000000430 -0.000000373 0.000000310 35 1 -0.000000628 0.000002623 0.000000149 36 1 0.000000490 0.000001193 0.000001028 37 1 0.000000052 0.000000068 -0.000000251 38 1 0.000000425 -0.000001428 -0.000001100 39 1 -0.000001548 -0.000001618 -0.000001307 40 1 -0.000000457 -0.000000371 -0.000001095 41 1 -0.000000413 -0.000000613 -0.000001031 42 1 -0.000000802 0.000001438 0.000000299 43 1 0.000000436 0.000001948 0.000000703 44 1 0.000002920 0.000001073 0.000000868 45 1 0.000001664 -0.000000631 -0.000000196 46 1 -0.000002516 0.000000513 -0.000000475 47 1 -0.000002033 0.000001624 0.000000646 48 1 -0.000001722 0.000001706 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000001540 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 0.000004339 RMS 0.000000808 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 2.10D-10 DEPred=-2.76D-10 R=-7.59D-01 Trust test=-7.59D-01 RLast= 3.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00225 0.00263 0.00365 0.00455 Eigenvalues --- 0.00497 0.00627 0.00722 0.00840 0.01128 Eigenvalues --- 0.01332 0.01613 0.01711 0.01834 0.01977 Eigenvalues --- 0.02040 0.02069 0.02113 0.02145 0.02150 Eigenvalues --- 0.02178 0.02199 0.02207 0.02230 0.02239 Eigenvalues --- 0.02255 0.02276 0.02348 0.02364 0.02413 Eigenvalues --- 0.02502 0.03106 0.03255 0.03591 0.04317 Eigenvalues --- 0.04468 0.04895 0.05052 0.05234 0.05474 Eigenvalues --- 0.05622 0.05933 0.06351 0.06634 0.06892 Eigenvalues --- 0.07462 0.07931 0.08079 0.08183 0.10478 Eigenvalues --- 0.11233 0.13481 0.13725 0.14335 0.14985 Eigenvalues --- 0.15148 0.15352 0.15455 0.15666 0.15865 Eigenvalues --- 0.15941 0.15983 0.16028 0.16105 0.16582 Eigenvalues --- 0.17283 0.18661 0.18946 0.19481 0.19971 Eigenvalues --- 0.20507 0.21437 0.21818 0.22006 0.22286 Eigenvalues --- 0.22582 0.23016 0.23272 0.23972 0.24353 Eigenvalues --- 0.24809 0.25009 0.25117 0.25983 0.26861 Eigenvalues --- 0.28027 0.28765 0.29206 0.29808 0.30636 Eigenvalues --- 0.30848 0.32888 0.33300 0.33870 0.34327 Eigenvalues --- 0.34520 0.34613 0.34886 0.35000 0.35321 Eigenvalues --- 0.35356 0.35411 0.35484 0.35558 0.35616 Eigenvalues --- 0.35857 0.36073 0.36282 0.36595 0.37054 Eigenvalues --- 0.37430 0.38224 0.38686 0.39841 0.40491 Eigenvalues --- 0.41507 0.41937 0.42692 0.43739 0.44648 Eigenvalues --- 0.45655 0.45961 0.46378 0.47172 0.47592 Eigenvalues --- 0.48194 0.48486 0.49317 0.50096 0.50426 Eigenvalues --- 0.51499 0.52180 0.52472 0.54937 0.59085 Eigenvalues --- 0.59996 0.64577 1.26309 Eigenvalue 1 is 8.21D-08 Eigenvector: D67 D65 D63 D73 D75 1 -0.30638 -0.28588 -0.27638 0.21548 0.21123 D68 D34 D33 D66 D64 1 -0.19765 0.18398 0.18121 -0.17715 -0.16765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-3.28041491D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01481 0.00535 0.18414 0.39419 0.40150 Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90166 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 -0.00001 0.00000 -0.00001 2.64571 R34 2.64490 0.00000 -0.00001 0.00000 -0.00001 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 -0.00001 0.00000 -0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 -0.00001 0.00000 -0.00001 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91786 0.00000 0.00000 0.00000 -0.00001 1.91785 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91445 0.00000 0.00000 0.00000 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-0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.572298D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926224 6.673691 2 9 0 -2.014835 10.809367 2.836355 3 9 0 2.403551 9.481216 -0.007312 4 8 0 1.073320 8.394742 4.462049 5 7 0 1.118732 11.163831 5.087796 6 7 0 2.143233 10.900672 5.930146 7 7 0 2.713913 12.533202 4.472628 8 7 0 -0.509837 7.358287 6.485083 9 7 0 3.787401 4.284634 11.983380 10 6 0 3.070927 11.746347 5.522161 11 6 0 1.479650 12.132290 4.227388 12 6 0 -0.105595 10.394866 5.142200 13 6 0 -0.065297 9.168650 4.189081 14 6 0 -1.364278 8.316395 4.369072 15 6 0 -1.369622 7.100462 3.431414 16 6 0 -1.497271 7.857343 5.797629 17 6 0 -2.208358 7.236618 8.038625 18 6 0 -0.889752 7.008706 7.764422 19 6 0 2.997210 4.747617 11.271980 20 6 0 0.110850 6.432131 8.681620 21 6 0 -0.107485 6.402864 10.064229 22 6 0 0.833223 5.848434 10.917194 23 6 0 2.017881 5.319984 10.391898 24 6 0 2.251854 5.352252 9.013044 25 6 0 1.301861 5.905490 8.168710 26 6 0 0.057828 9.654019 2.747342 27 6 0 1.183258 9.331008 1.991462 28 6 0 1.306134 9.807512 0.696392 29 6 0 0.343033 10.607135 0.103587 30 6 0 -0.785389 10.935815 0.846437 31 6 0 -0.906451 10.458286 2.140033 32 1 0 4.037450 11.801965 6.002467 33 1 0 0.820450 12.508975 3.458574 34 1 0 0.916328 7.957457 5.317651 35 1 0 -2.220438 8.952059 4.132487 36 1 0 -2.756607 7.023037 8.943964 37 1 0 -1.010536 6.831354 10.484948 38 1 0 0.658939 5.831139 11.986847 39 1 0 3.171070 4.943641 8.609184 40 1 0 1.477163 5.927238 7.099635 41 1 0 1.959025 8.713484 2.423639 42 1 0 0.474325 10.962664 -0.911108 43 1 0 -1.570787 11.558098 0.434468 44 1 0 -0.944901 11.045783 4.894983 45 1 0 -0.214875 10.059255 6.173892 46 1 0 -0.487715 6.482568 3.612504 47 1 0 -2.263840 6.495559 3.598429 48 1 0 -1.362009 7.422333 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898234 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467728 3.874774 5.517433 2.839273 0.000000 6 N 5.980952 5.183571 6.110322 3.095111 1.352187 7 N 7.656856 5.292453 5.429623 4.451799 2.190482 8 N 2.553376 5.242918 7.426025 2.770071 4.368845 9 N 9.349628 12.645401 13.141392 8.990531 10.099219 10 C 7.258071 5.827218 6.012593 4.043208 2.083043 11 C 6.608471 3.987045 5.080794 3.766887 1.344796 12 C 4.095306 3.022239 5.800693 2.419285 1.446805 13 C 4.035226 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997892 5.891186 2.440629 3.845750 15 C 3.718421 3.811348 5.632908 2.950480 5.044449 16 C 1.733991 4.213249 7.179883 2.946271 4.275535 17 C 1.718385 6.313922 9.541752 4.990247 5.932952 18 C 2.539957 6.324293 8.795396 4.084167 5.335110 19 C 8.192654 11.533655 12.246706 7.961033 9.107174 20 C 3.986522 7.605646 9.489517 4.752154 6.026639 21 C 4.705035 8.677409 10.826702 6.061873 6.995377 22 C 6.079276 9.900619 11.619288 6.943359 7.894102 23 C 6.761465 10.172628 11.207505 6.746069 7.943080 24 C 6.292608 9.280961 9.921601 5.599754 7.103942 25 C 4.975591 7.967590 8.991489 4.470788 6.097189 26 C 5.263413 2.374592 3.622209 2.357376 2.980397 27 C 6.428861 3.623147 2.346651 2.644330 3.598706 28 C 7.598823 4.075782 1.343872 4.028683 4.599907 29 C 7.840703 3.615033 2.350686 4.942084 5.074836 30 C 6.919832 2.342499 3.607504 4.794216 4.654760 31 C 5.596007 1.355226 4.064710 3.683676 3.645334 32 H 8.055209 6.902150 6.646273 4.771595 3.124541 33 H 6.773040 3.363728 4.866815 4.242383 2.133717 34 H 4.137099 4.783507 5.734884 0.973612 3.220968 35 H 2.847017 2.274164 6.228902 3.356793 4.117597 36 H 2.454658 7.224224 10.620509 6.052890 6.858167 37 H 4.432945 8.679527 11.347479 6.562161 7.241090 38 H 6.778574 10.754689 12.658064 7.960299 8.731891 39 H 7.115233 9.727585 9.768453 5.788729 7.436601 40 H 4.914432 7.362391 7.999853 3.634354 5.621198 41 H 6.572389 4.511610 2.587767 2.245258 3.715914 42 H 8.874976 4.501433 2.594889 5.985301 6.036768 43 H 7.357888 2.554768 4.505993 5.763639 5.389102 44 H 4.133576 2.332081 6.139421 3.359861 2.075980 45 H 3.537310 3.865447 6.737771 2.713016 2.044065 46 H 4.210335 4.653569 5.518549 2.610549 5.164434 47 H 3.469062 4.387676 6.610601 3.935654 5.954222 48 H 4.613152 3.478436 4.914704 3.343577 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460406 6.420458 0.000000 9 N 9.116847 11.207259 7.625279 0.000000 10 C 1.319937 1.359456 5.744924 9.896355 0.000000 11 C 2.203772 1.320711 5.643257 11.272392 2.087475 12 C 2.435965 3.601449 3.344780 9.964542 3.472919 13 C 3.302849 4.373170 2.957474 9.972361 4.272883 14 C 4.627967 5.867183 2.474983 10.038555 5.724092 15 C 5.746774 6.875613 3.182860 10.375929 6.758250 16 C 4.746861 6.430658 1.302565 8.885692 6.005720 17 C 6.066904 8.062189 2.305053 7.760440 7.385195 18 C 5.264121 7.371728 1.379584 6.862648 6.569623 19 C 8.192958 10.340541 6.483006 1.159674 9.058039 20 C 5.627526 7.855865 2.463289 5.387986 6.854569 21 C 6.510503 8.763979 3.726259 4.831167 7.699707 22 C 7.218856 9.473941 4.871045 3.508474 8.300547 23 C 7.146120 9.356963 5.080084 2.595374 8.131506 24 C 6.348309 8.508521 4.247553 3.510072 7.330866 25 C 5.538133 7.718904 2.868357 4.832886 6.652024 26 C 4.004160 4.280314 4.423046 11.315671 4.599589 27 C 4.347256 4.330490 5.191419 11.492862 4.675789 28 C 5.411831 4.865304 6.542583 12.808394 5.491960 29 C 6.105381 5.330978 7.211511 13.891263 6.172533 30 C 5.867041 5.286400 6.683484 13.754277 6.114780 31 C 4.884797 4.780514 5.352266 12.531469 5.377493 32 H 2.098956 2.151015 6.376284 9.609584 1.080719 33 H 3.231882 2.148044 6.120376 12.211261 3.147164 34 H 3.246994 4.988269 1.938001 8.134165 4.363463 35 H 5.105908 6.106398 3.316771 10.932315 6.143109 36 H 6.937405 8.959986 3.347606 7.717573 8.244910 37 H 6.873997 9.084635 4.065376 5.634828 8.089793 38 H 8.036599 10.276384 5.828176 3.489837 9.088429 39 H 6.612104 8.655723 4.887883 3.492757 7.471047 40 H 5.152320 7.215918 2.524628 5.646796 6.236227 41 H 4.136824 4.399825 4.942384 10.693284 4.476094 42 H 7.042148 6.038787 8.286358 14.894306 6.981651 43 H 6.665481 5.967933 7.441368 14.662566 6.889526 44 H 3.260244 3.972117 4.039223 10.879025 4.124442 45 H 2.515565 4.194343 2.734788 9.116721 3.750671 46 H 5.640301 6.899305 3.003178 9.652931 6.634613 47 H 6.653136 7.873714 3.486201 10.574172 7.728600 48 H 6.077401 6.861576 4.185594 11.333114 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342378 1.553597 0.000000 14 C 4.761204 2.549912 1.563997 0.000000 15 C 5.837055 3.921434 2.559829 1.535487 0.000000 16 C 5.440854 2.967385 2.521409 1.506384 2.487596 17 C 7.217655 4.773407 4.810868 3.917143 4.684913 18 C 6.661516 4.353967 4.257716 3.669282 4.360465 19 C 10.318074 8.893426 8.893365 8.911167 9.277908 20 C 7.362445 5.317669 5.263313 4.931990 5.495737 21 C 8.331508 6.337385 6.493744 6.138073 6.787773 22 C 9.200990 7.409587 7.556366 7.334695 7.902974 23 C 9.203173 7.604138 7.591232 7.529404 7.943149 24 C 8.334730 6.780041 6.573028 6.590071 6.879384 25 C 7.371476 5.594210 5.324920 5.230488 5.568371 26 C 3.217754 2.512151 1.526222 2.538037 3.004367 27 C 3.596442 3.566524 2.532742 3.629382 3.683204 28 C 4.231150 4.701401 3.806290 4.779446 4.687017 29 C 4.541336 5.062998 4.350545 5.133884 5.128779 30 C 4.241790 4.382731 3.848984 4.427803 4.661906 31 C 3.585083 3.107797 2.563065 3.125047 3.627282 32 H 3.130872 4.459239 5.201466 6.632936 7.612546 33 H 1.080514 2.856854 3.532132 4.814538 5.835166 34 H 4.351464 2.648787 1.924641 2.495957 3.085108 35 H 4.879911 2.752048 2.166737 1.092269 2.154949 36 H 8.142262 5.731536 5.869899 4.953887 5.684886 37 H 8.570765 6.485560 6.781915 6.303525 7.067794 38 H 10.029321 8.262040 8.512852 8.264406 8.883788 39 H 8.587067 7.243781 6.918243 7.065649 7.216583 40 H 6.837578 5.127999 4.621391 4.608452 4.789205 41 H 3.895066 3.805295 2.724305 3.871269 3.833711 42 H 5.364964 6.107474 5.433379 6.185749 6.097068 43 H 4.901133 5.065830 4.698200 5.102195 5.375190 44 H 2.739458 1.090525 2.189892 2.811054 4.229418 45 H 3.310252 1.090397 2.180602 2.759722 4.196317 46 H 6.013981 4.218063 2.779553 2.168796 1.091947 47 H 6.795737 4.716549 3.511107 2.172221 1.092441 48 H 5.800287 4.242880 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035109 2.503617 3.719897 1.400048 22 C 5.973011 4.411851 3.775559 2.453673 2.420809 23 C 6.316787 5.203122 4.267287 1.435700 2.792614 24 C 5.538079 4.939010 3.764649 2.454370 2.420719 25 C 4.155345 3.756389 2.486704 3.720909 1.399619 26 C 3.866605 6.243165 5.750363 10.265583 6.752705 27 C 4.883015 7.242770 6.558775 10.508374 7.369651 28 C 6.138799 8.536365 7.912792 11.845055 8.751329 29 C 6.585605 8.990819 8.553178 12.888430 9.542914 30 C 5.873506 8.211972 7.955602 12.700150 9.081658 31 C 4.526808 6.845984 6.598002 11.456124 7.748367 32 H 6.799643 7.999903 7.096276 8.866436 7.171552 33 H 5.699184 7.612378 7.191528 11.226142 8.044363 34 H 2.462897 4.205588 3.185709 7.077230 3.780436 35 H 2.119923 4.266239 4.328776 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939440 37 H 4.822917 2.753818 2.728975 4.585129 2.160759 38 H 6.860114 5.077915 4.649084 2.674428 3.403839 39 H 6.179637 5.875502 4.633400 2.675657 3.403792 40 H 3.777272 4.022343 2.685852 4.594618 2.150442 41 H 4.905381 7.146767 6.288541 9.751875 6.912499 42 H 7.650971 10.058724 9.631163 13.907530 10.615001 43 H 6.516479 8.769544 8.653843 13.590472 9.854895 44 H 3.359470 5.097897 4.953253 9.791488 6.061272 45 H 2.575758 3.926638 3.505865 8.032527 4.421631 46 H 2.771999 4.808300 4.204388 8.591992 5.104582 47 H 2.697881 4.501954 4.416666 9.466643 5.610883 48 H 3.440267 5.717013 5.413291 10.251249 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008381 9.046004 9.003605 7.910624 6.707482 27 C 8.683871 9.587468 9.346242 8.140947 7.064463 28 C 10.067090 10.970995 10.707349 9.482111 8.429788 29 C 10.820964 11.824535 11.687961 10.518356 9.384617 30 C 10.294411 11.398312 11.424173 10.348647 9.125594 31 C 8.937431 10.065573 10.151215 9.126049 7.870803 32 H 7.926454 8.358597 8.084667 7.338305 6.851603 33 H 9.043248 9.999699 10.059146 9.171681 8.125463 34 H 5.098525 5.984127 5.823888 4.714516 3.533800 35 H 6.793271 8.061612 8.386629 7.535240 6.162732 36 H 2.942355 4.261479 5.271872 5.280244 4.280314 37 H 1.084486 2.133639 3.385884 3.872652 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391184 2.142869 1.083571 41 H 8.245486 9.034180 8.660974 7.402965 6.428260 42 H 11.899088 12.891581 12.727150 11.537986 10.426069 43 H 11.020435 12.176497 12.285887 11.256868 10.001129 44 H 6.998505 8.151147 8.472245 7.719713 6.495217 45 H 5.339985 6.428719 6.725880 6.025065 4.851138 46 H 6.463411 7.450201 7.320505 6.160250 4.928956 47 H 6.816526 7.973386 8.115808 7.142598 5.826652 48 H 7.844929 8.947022 8.939318 7.825663 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571974 5.508194 6.292246 7.062091 7.112991 33 H 3.039443 3.519023 3.894026 3.885982 3.446275 34 H 3.197160 3.608522 4.993063 5.876727 5.635443 35 H 2.757149 4.038904 4.997525 5.053979 4.097900 36 H 7.296659 8.317846 9.606332 10.030244 9.206817 37 H 8.305383 9.121421 10.490010 11.129301 10.478464 38 H 10.017195 10.603383 11.987693 12.811004 12.339066 39 H 8.138865 8.185025 9.473515 10.602742 10.574496 40 H 5.903038 6.145361 7.489145 8.493078 8.325111 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987474 4.922259 4.980830 4.053179 45 H 3.461189 4.469658 5.690329 6.120461 5.429146 46 H 3.332301 3.678796 4.772511 5.478567 5.250824 47 H 4.011279 4.743901 5.668823 5.992893 5.429102 48 H 2.669407 3.205994 3.958338 4.274004 3.879744 31 32 33 34 35 31 C 0.000000 32 H 6.416076 0.000000 33 H 2.987651 4.161772 0.000000 34 H 4.435530 4.999062 4.917487 0.000000 35 H 2.822261 7.126005 4.727876 3.497592 0.000000 36 H 7.843309 8.811910 8.542854 5.245354 5.211422 37 H 9.099620 8.383422 9.217257 5.628666 6.805514 38 H 10.991847 9.103730 10.832868 7.004689 8.928714 39 H 9.428012 7.387976 9.449258 5.000114 8.073202 40 H 7.128090 6.501635 7.550355 2.758948 5.623679 41 H 3.366856 5.163969 4.095508 3.167664 4.521613 42 H 3.386798 7.822902 4.648117 6.929940 6.061528 43 H 2.135388 7.906605 3.970818 6.557121 4.570430 44 H 2.817158 5.159666 2.705673 3.630507 2.567504 45 H 4.112119 4.598771 3.800787 2.535808 3.068468 46 H 4.260264 7.381397 6.168677 2.655966 3.061225 47 H 4.435384 8.581584 6.759702 3.899530 2.514258 48 H 3.079913 7.835954 5.637723 3.749938 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336694 0.000000 38 H 4.727125 2.458308 0.000000 39 H 6.290733 4.956590 4.301984 0.000000 40 H 4.746276 4.297257 4.956165 2.472958 0.000000 41 H 8.222495 8.794624 10.072392 7.344504 5.464457 42 H 11.094234 12.212396 13.882502 11.581754 9.514893 43 H 9.715167 11.120618 13.085382 11.535261 9.242350 44 H 5.988240 7.000960 8.947590 8.244553 6.076709 45 H 4.832423 5.444045 7.240923 6.600362 4.559995 46 H 5.819316 6.901122 8.477546 6.381364 4.040943 47 H 5.394052 7.007687 8.907842 7.553434 5.155244 48 H 6.714872 8.126433 9.937836 8.087034 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977608 4.533254 0.000000 45 H 4.538869 7.175539 6.084901 1.772508 0.000000 46 H 3.518085 6.438932 6.085554 4.762006 4.407702 47 H 4.912423 6.912922 6.010014 4.911740 4.850896 48 H 3.563373 5.175704 4.578547 4.426065 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412152482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987616609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000102 -0.000009 -0.000011 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2834 1743. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2209 1158. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000081 0.000001439 0.000000763 2 9 0.000000343 0.000001577 0.000001106 3 9 -0.000001019 0.000000034 -0.000000429 4 8 -0.000000214 -0.000000011 -0.000000319 5 7 0.000001139 -0.000000069 0.000000110 6 7 0.000001331 -0.000000984 0.000000104 7 7 0.000001321 -0.000000895 0.000000032 8 7 -0.000000490 0.000000140 -0.000000202 9 7 -0.000000136 -0.000002880 -0.000001755 10 6 0.000001652 -0.000001317 -0.000000035 11 6 0.000001435 -0.000000317 0.000000331 12 6 0.000000863 0.000000283 0.000000550 13 6 -0.000000233 0.000000281 0.000000281 14 6 -0.000000608 0.000000958 0.000000369 15 6 -0.000001378 0.000001167 0.000000219 16 6 0.000000127 0.000000674 0.000000408 17 6 -0.000000069 0.000000760 0.000000622 18 6 0.000000016 0.000000319 -0.000000240 19 6 -0.000000209 -0.000002404 -0.000001520 20 6 -0.000000232 -0.000000586 -0.000000444 21 6 0.000000124 -0.000000515 0.000000054 22 6 0.000000277 -0.000001317 -0.000000474 23 6 -0.000000065 -0.000001766 -0.000000970 24 6 -0.000000406 -0.000001548 -0.000001142 25 6 -0.000000314 -0.000001145 -0.000000939 26 6 -0.000000120 0.000000693 0.000000191 27 6 -0.000000581 0.000000251 -0.000000187 28 6 -0.000000789 0.000000543 0.000000076 29 6 -0.000000554 0.000000965 0.000000469 30 6 -0.000000065 0.000001360 0.000000718 31 6 -0.000000020 0.000001369 0.000000714 32 1 0.000001726 -0.000001878 -0.000000411 33 1 0.000001420 0.000000120 0.000000731 34 1 -0.000000362 -0.000000249 -0.000000156 35 1 -0.000000068 0.000001485 0.000000810 36 1 0.000000251 0.000000726 0.000000691 37 1 0.000000491 -0.000000362 -0.000000020 38 1 0.000000524 -0.000001420 -0.000000672 39 1 -0.000000873 -0.000001911 -0.000001454 40 1 -0.000000823 -0.000000823 -0.000000863 41 1 -0.000000724 -0.000000190 -0.000000370 42 1 -0.000000590 0.000001171 0.000000446 43 1 0.000000068 0.000001877 0.000001145 44 1 0.000001081 0.000000663 0.000000783 45 1 0.000000849 0.000000093 0.000000479 46 1 -0.000001402 0.000000706 -0.000000180 47 1 -0.000001427 0.000001573 0.000000281 48 1 -0.000001349 0.000001360 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 RMS 0.000000900 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 0.000000351 RMS 0.000000069 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -2.80D-10 DEPred=-5.57D-10 R= 5.03D-01 Trust test= 5.03D-01 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 0 Eigenvalues --- 0.00000 0.00198 0.00242 0.00353 0.00458 Eigenvalues --- 0.00582 0.00764 0.00936 0.01107 0.01276 Eigenvalues --- 0.01344 0.01622 0.01727 0.01818 0.01836 Eigenvalues --- 0.01974 0.02015 0.02084 0.02094 0.02151 Eigenvalues --- 0.02164 0.02188 0.02214 0.02226 0.02231 Eigenvalues --- 0.02255 0.02278 0.02296 0.02444 0.02483 Eigenvalues --- 0.02717 0.03066 0.03294 0.03835 0.04257 Eigenvalues --- 0.04328 0.04612 0.04829 0.05126 0.05185 Eigenvalues --- 0.05406 0.05597 0.05843 0.06742 0.07146 Eigenvalues --- 0.07545 0.07786 0.08114 0.09155 0.10462 Eigenvalues --- 0.11214 0.12889 0.13401 0.14166 0.14530 Eigenvalues --- 0.15067 0.15139 0.15402 0.15596 0.15838 Eigenvalues --- 0.15891 0.15954 0.16015 0.16058 0.16783 Eigenvalues --- 0.17032 0.18322 0.18886 0.19322 0.19944 Eigenvalues --- 0.20984 0.21471 0.21803 0.21845 0.22565 Eigenvalues --- 0.22876 0.23221 0.23413 0.24180 0.24208 Eigenvalues --- 0.24787 0.24919 0.25293 0.25738 0.27208 Eigenvalues --- 0.27416 0.28182 0.29106 0.29775 0.30480 Eigenvalues --- 0.30698 0.32582 0.32693 0.33614 0.34184 Eigenvalues --- 0.34485 0.34545 0.34668 0.34963 0.35191 Eigenvalues --- 0.35370 0.35428 0.35465 0.35555 0.35631 Eigenvalues --- 0.35733 0.35962 0.36100 0.36358 0.36932 Eigenvalues --- 0.37817 0.37945 0.39851 0.39914 0.40566 Eigenvalues --- 0.41150 0.42032 0.42869 0.43291 0.44205 Eigenvalues --- 0.45420 0.45550 0.46435 0.46626 0.47327 Eigenvalues --- 0.47653 0.48306 0.48783 0.49706 0.50342 Eigenvalues --- 0.51561 0.51836 0.52180 0.55085 0.58613 Eigenvalues --- 0.59655 0.65100 1.22052 Eigenvalue 1 is 4.97D-09 Eigenvector: D16 D15 D19 D14 D18 1 0.35498 0.32026 0.27513 0.26214 0.24041 D73 D75 A85 D17 D13 1 0.21712 0.20590 0.19675 0.18229 0.16860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-2.74266966D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49076 0.03558 0.03180 0.10056 0.34129 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.572693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926227 6.673689 2 9 0 -2.014833 10.809373 2.836357 3 9 0 2.403546 9.481208 -0.007315 4 8 0 1.073320 8.394743 4.462049 5 7 0 1.118732 11.163829 5.087799 6 7 0 2.143228 10.900674 5.930158 7 7 0 2.713916 12.533199 4.472637 8 7 0 -0.509839 7.358284 6.485081 9 7 0 3.787413 4.284646 11.983371 10 6 0 3.070925 11.746347 5.522175 11 6 0 1.479656 12.132285 4.227390 12 6 0 -0.105596 10.394865 5.142201 13 6 0 -0.065298 9.168650 4.189081 14 6 0 -1.364279 8.316394 4.369070 15 6 0 -1.369621 7.100461 3.431414 16 6 0 -1.497272 7.857343 5.797628 17 6 0 -2.208359 7.236620 8.038624 18 6 0 -0.889754 7.008705 7.764420 19 6 0 2.997215 4.747624 11.271976 20 6 0 0.110848 6.432129 8.681618 21 6 0 -0.107485 6.402866 10.064228 22 6 0 0.833224 5.848436 10.917192 23 6 0 2.017882 5.319987 10.391896 24 6 0 2.251854 5.352254 9.013041 25 6 0 1.301858 5.905488 8.168708 26 6 0 0.057828 9.654019 2.747342 27 6 0 1.183256 9.331004 1.991460 28 6 0 1.306132 9.807507 0.696390 29 6 0 0.343033 10.607133 0.103586 30 6 0 -0.785387 10.935818 0.846437 31 6 0 -0.906449 10.458290 2.140034 32 1 0 4.037445 11.801966 6.002486 33 1 0 0.820461 12.508965 3.458569 34 1 0 0.916326 7.957456 5.317650 35 1 0 -2.220439 8.952059 4.132485 36 1 0 -2.756607 7.023039 8.943964 37 1 0 -1.010537 6.831356 10.484947 38 1 0 0.658942 5.831142 11.986846 39 1 0 3.171070 4.943644 8.609180 40 1 0 1.477158 5.927235 7.099632 41 1 0 1.959021 8.713479 2.423637 42 1 0 0.474324 10.962662 -0.911108 43 1 0 -1.570784 11.558104 0.434470 44 1 0 -0.944901 11.045784 4.894983 45 1 0 -0.214877 10.059252 6.173892 46 1 0 -0.487714 6.482568 3.612506 47 1 0 -2.263839 6.495558 3.598428 48 1 0 -1.362007 7.422330 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727356 5.419646 0.000000 4 O 4.651715 4.243819 4.788020 0.000000 5 N 5.467724 3.874772 5.517441 2.839272 0.000000 6 N 5.980946 5.183571 6.110339 3.095115 1.352187 7 N 7.656852 5.292452 5.429636 4.451796 2.190482 8 N 2.553376 5.242919 7.426024 2.770071 4.368845 9 N 9.349629 12.645394 13.141382 8.990522 10.099204 10 C 7.258065 5.827218 6.012613 4.043210 2.083043 11 C 6.608469 3.987044 5.080798 3.766881 1.344796 12 C 4.095303 3.022237 5.800697 2.419285 1.446805 13 C 4.035225 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997894 5.891184 2.440629 3.845751 15 C 3.718422 3.811353 5.632904 2.950481 5.044450 16 C 1.733991 4.213249 7.179880 2.946270 4.275533 17 C 1.718386 6.313922 9.541750 4.990246 5.932949 18 C 2.539957 6.324293 8.795395 4.084166 5.335107 19 C 8.192655 11.533650 12.246701 7.961027 9.107164 20 C 3.986523 7.605646 9.489516 4.752153 6.026636 21 C 4.705036 8.677407 10.826701 6.061871 6.995371 22 C 6.079276 9.900617 11.619286 6.943356 7.894095 23 C 6.761466 10.172625 11.207501 6.746065 7.943072 24 C 6.292607 9.280958 9.921598 5.599751 7.103935 25 C 4.975590 7.967590 8.991487 4.470787 6.097186 26 C 5.263412 2.374592 3.622208 2.357376 2.980400 27 C 6.428859 3.623148 2.346651 2.644331 3.598713 28 C 7.598821 4.075782 1.343871 4.028684 4.599913 29 C 7.840701 3.615033 2.350686 4.942084 5.074840 30 C 6.919831 2.342500 3.607503 4.794216 4.654762 31 C 5.596007 1.355226 4.064710 3.683676 3.645335 32 H 8.055203 6.902150 6.646296 4.771598 3.124541 33 H 6.773040 3.363727 4.866809 4.242374 2.133717 34 H 4.137097 4.783506 5.734885 0.973612 3.220967 35 H 2.847017 2.274167 6.228899 3.356793 4.117598 36 H 2.454659 7.224224 10.620508 6.052889 6.858163 37 H 4.432945 8.679525 11.347478 6.562159 7.241085 38 H 6.778576 10.754687 12.658062 7.960296 8.731884 39 H 7.115233 9.727582 9.768448 5.788725 7.436593 40 H 4.914430 7.362390 7.999851 3.634353 5.621197 41 H 6.572387 4.511610 2.587767 2.245259 3.715921 42 H 8.874973 4.501433 2.594888 5.985301 6.036773 43 H 7.357888 2.554768 4.505993 5.763639 5.389102 44 H 4.133574 2.332077 6.139424 3.359861 2.075981 45 H 3.537306 3.865445 6.737774 2.713015 2.044065 46 H 4.210335 4.653573 5.518545 2.610549 5.164433 47 H 3.469064 4.387682 6.610596 3.935654 5.954223 48 H 4.613153 3.478443 4.914698 3.343578 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460407 6.420457 0.000000 9 N 9.116828 11.207236 7.625276 0.000000 10 C 1.319937 1.359456 5.744924 9.896332 0.000000 11 C 2.203772 1.320710 5.643256 11.272374 2.087475 12 C 2.435966 3.601449 3.344781 9.964533 3.472920 13 C 3.302853 4.373171 2.957475 9.972354 4.272886 14 C 4.627969 5.867183 2.474983 10.038551 5.724095 15 C 5.746777 6.875613 3.182857 10.375924 6.758253 16 C 4.746858 6.430656 1.302565 8.885690 6.005718 17 C 6.066897 8.062184 2.305053 7.760442 7.385188 18 C 5.264116 7.371723 1.379584 6.862647 6.569619 19 C 8.192945 10.340525 6.483005 1.159674 9.058023 20 C 5.627521 7.855860 2.463289 5.387986 6.854564 21 C 6.510493 8.763970 3.726260 4.831169 7.699696 22 C 7.218845 9.473930 4.871045 3.508477 8.300534 23 C 7.146109 9.356950 5.080082 2.595374 8.131493 24 C 6.348302 8.508510 4.247551 3.510070 7.330856 25 C 5.538131 7.718899 2.868356 4.832884 6.652020 26 C 4.004167 4.280318 4.423046 11.315662 4.599596 27 C 4.347270 4.330498 5.191418 11.492852 4.675803 28 C 5.411845 4.865315 6.542582 12.808384 5.491976 29 C 6.105392 5.330987 7.211510 13.891252 6.172545 30 C 5.867047 5.286405 6.683485 13.754268 6.114788 31 C 4.884800 4.780516 5.352267 12.531461 5.377497 32 H 2.098956 2.151015 6.376284 9.609558 1.080719 33 H 3.231882 2.148044 6.120375 12.211244 3.147164 34 H 3.246996 4.988266 1.938001 8.134157 4.363464 35 H 5.105909 6.106400 3.316772 10.932312 6.143111 36 H 6.937396 8.959981 3.347606 7.717577 8.244902 37 H 6.873986 9.084626 4.065376 5.634831 8.089782 38 H 8.036587 10.276372 5.828176 3.489841 9.088414 39 H 6.612097 8.655711 4.887881 3.492753 7.471038 40 H 5.152321 7.215915 2.524626 5.646794 6.236227 41 H 4.136840 4.399833 4.942383 10.693273 4.476110 42 H 7.042159 6.038797 8.286358 14.894296 6.981664 43 H 6.665485 5.967936 7.441369 14.662557 6.889531 44 H 3.260243 3.972118 4.039226 10.879018 4.124442 45 H 2.515563 4.194343 2.734789 9.116713 3.750669 46 H 5.640304 6.899304 3.003174 9.652925 6.634616 47 H 6.653138 7.873715 3.486197 10.574169 7.728602 48 H 6.077406 6.861579 4.185592 11.333108 6.940693 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342376 1.553597 0.000000 14 C 4.761204 2.549912 1.563998 0.000000 15 C 5.837055 3.921434 2.559829 1.535487 0.000000 16 C 5.440852 2.967383 2.521408 1.506383 2.487596 17 C 7.217652 4.773405 4.810867 3.917144 4.684913 18 C 6.661513 4.353966 4.257716 3.669282 4.360463 19 C 10.318062 8.893420 8.893361 8.911165 9.277905 20 C 7.362442 5.317669 5.263313 4.931990 5.495735 21 C 8.331503 6.337383 6.493743 6.138073 6.787773 22 C 9.200983 7.409584 7.556365 7.334694 7.902973 23 C 9.203163 7.604133 7.591229 7.529402 7.943147 24 C 8.334721 6.780037 6.573025 6.590069 6.879381 25 C 7.371472 5.594210 5.324920 5.230487 5.568368 26 C 3.217753 2.512152 1.526222 2.538037 3.004368 27 C 3.596444 3.566526 2.532742 3.629380 3.683201 28 C 4.231154 4.701404 3.806290 4.779445 4.687015 29 C 4.541339 5.062999 4.350544 5.133883 5.128778 30 C 4.241792 4.382731 3.848984 4.427803 4.661909 31 C 3.585082 3.107795 2.563065 3.125048 3.627286 32 H 3.130872 4.459239 5.201469 6.632939 7.612550 33 H 1.080514 2.856854 3.532127 4.814536 5.835162 34 H 4.351460 2.648786 1.924641 2.495956 3.085107 35 H 4.879912 2.752049 2.166737 1.092269 2.154949 36 H 8.142260 5.731533 5.869899 4.953887 5.684887 37 H 8.570760 6.485557 6.781914 6.303524 7.067793 38 H 10.029313 8.262037 8.512850 8.264406 8.883787 39 H 8.587056 7.243777 6.918239 7.065647 7.216579 40 H 6.837574 5.127999 4.621390 4.608450 4.789200 41 H 3.895068 3.805298 2.724305 3.871267 3.833706 42 H 5.364967 6.107475 5.433378 6.185748 6.097067 43 H 4.901134 5.065829 4.698200 5.102196 5.375194 44 H 2.739460 1.090525 2.189893 2.811055 4.229419 45 H 3.310254 1.090397 2.180601 2.759721 4.196316 46 H 6.013978 4.218063 2.779553 2.168796 1.091947 47 H 6.795737 4.716550 3.511108 2.172221 1.092441 48 H 5.800288 4.242882 2.824220 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614202 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035109 2.503618 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453674 2.420809 23 C 6.316786 5.203122 4.267287 1.435700 2.792613 24 C 5.538077 4.939010 3.764649 2.454369 2.420719 25 C 4.155344 3.756389 2.486704 3.720909 1.399619 26 C 3.866604 6.243164 5.750363 10.265579 6.752705 27 C 4.883014 7.242769 6.558774 10.508368 7.369651 28 C 6.138798 8.536364 7.912791 11.845050 8.751328 29 C 6.585604 8.990818 8.553177 12.888424 9.542914 30 C 5.873506 8.211972 7.955602 12.700145 9.081658 31 C 4.526808 6.845984 6.598002 11.456119 7.748367 32 H 6.799640 7.999895 7.096270 8.866417 7.171545 33 H 5.699182 7.612377 7.191526 11.226131 8.044360 34 H 2.462895 4.205587 3.185708 7.077226 3.780436 35 H 2.119923 4.266240 4.328776 9.791502 5.699084 36 H 3.490190 1.079737 2.208319 6.610872 2.939439 37 H 4.822916 2.753818 2.728975 4.585131 2.160759 38 H 6.860115 5.077917 4.649085 2.674429 3.403840 39 H 6.179635 5.875503 4.633399 2.675655 3.403791 40 H 3.777270 4.022342 2.685850 4.594618 2.150442 41 H 4.905379 7.146766 6.288540 9.751869 6.912498 42 H 7.650969 10.058723 9.631162 13.907524 10.615001 43 H 6.516479 8.769544 8.653843 13.590467 9.854895 44 H 3.359469 5.097896 4.953253 9.791483 6.061272 45 H 2.575755 3.926634 3.505863 8.032521 4.421630 46 H 2.771998 4.808299 4.204385 8.591987 5.104578 47 H 2.697881 4.501954 4.416664 9.466641 5.610880 48 H 3.440267 5.717014 5.413290 10.251245 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008380 9.046002 9.003602 7.910621 6.707481 27 C 8.683870 9.587466 9.346239 8.140943 7.064462 28 C 10.067089 10.970993 10.707346 9.482107 8.429787 29 C 10.820962 11.824532 11.687957 10.518353 9.384615 30 C 10.294410 11.398310 11.424169 10.348644 9.125593 31 C 8.937430 10.065571 10.151211 9.126046 7.870803 32 H 7.926442 8.358581 8.084652 7.338294 6.851599 33 H 9.043244 9.999693 10.059137 9.171672 8.125458 34 H 5.098523 5.984124 5.823885 4.714512 3.533799 35 H 6.793271 8.061612 8.386628 7.535239 6.162732 36 H 2.942355 4.261480 5.271873 5.280244 4.280313 37 H 1.084486 2.133640 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245484 9.034178 8.660970 7.402961 6.428259 42 H 11.899086 12.891579 12.727146 11.537982 10.426067 43 H 11.020434 12.176495 12.285884 11.256865 10.001129 44 H 6.998504 8.151145 8.472242 7.719711 6.495217 45 H 5.339982 6.428716 6.725875 6.025061 4.851137 46 H 6.463408 7.450198 7.320501 6.160245 4.928952 47 H 6.816526 7.973385 8.115806 7.142594 5.826648 48 H 7.844928 8.947020 8.939315 7.825659 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571982 5.508210 6.292264 7.062105 7.112999 33 H 3.039436 3.519016 3.894019 3.885977 3.446270 34 H 3.197160 3.608522 4.993063 5.876727 5.635442 35 H 2.757149 4.038902 4.997524 5.053977 4.097900 36 H 7.296659 8.317845 9.606331 10.030244 9.206818 37 H 8.305382 9.121420 10.490008 11.129299 10.478462 38 H 10.017193 10.603381 11.987690 12.811001 12.339064 39 H 8.138861 8.185020 9.473511 10.602738 10.574492 40 H 5.903037 6.145360 7.489143 8.493076 8.325110 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987477 4.922262 4.980830 4.053179 45 H 3.461189 4.469661 5.690332 6.120462 5.429146 46 H 3.332301 3.678793 4.772508 5.478567 5.250827 47 H 4.011280 4.743898 5.668821 5.992892 5.429105 48 H 2.669409 3.205990 3.958335 4.274004 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416080 0.000000 33 H 2.987646 4.161771 0.000000 34 H 4.435530 4.999064 4.917480 0.000000 35 H 2.822262 7.126007 4.727876 3.497591 0.000000 36 H 7.843309 8.811900 8.542855 5.245353 5.211423 37 H 9.099619 8.383409 9.217255 5.628664 6.805514 38 H 10.991845 9.103713 10.832863 7.004686 8.928714 39 H 9.428008 7.387966 9.449246 5.000111 8.073200 40 H 7.128089 6.501635 7.550349 2.758947 5.623677 41 H 3.366856 5.163987 4.095501 3.167664 4.521612 42 H 3.386797 7.822918 4.648113 6.929939 6.061527 43 H 2.135388 7.906611 3.970815 6.557120 4.570431 44 H 2.817156 5.159665 2.705677 3.630507 2.567504 45 H 4.112118 4.598769 3.800789 2.535807 3.068468 46 H 4.260267 7.381400 6.168670 2.655964 3.061226 47 H 4.435388 8.581587 6.759700 3.899528 2.514259 48 H 3.079919 7.835961 5.637719 3.749937 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727126 2.458310 0.000000 39 H 6.290733 4.956591 4.301984 0.000000 40 H 4.746274 4.297257 4.956165 2.472959 0.000000 41 H 8.222494 8.794622 10.072390 7.344499 5.464456 42 H 11.094233 12.212394 13.882500 11.581749 9.514891 43 H 9.715168 11.120617 13.085380 11.535257 9.242349 44 H 5.988239 7.000958 8.947588 8.244550 6.076709 45 H 4.832420 5.444041 7.240919 6.600357 4.559994 46 H 5.819316 6.901119 8.477544 6.381359 4.040936 47 H 5.394053 7.007686 8.907842 7.553430 5.155238 48 H 6.714873 8.126432 9.937835 8.087029 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469895 5.977609 4.533252 0.000000 45 H 4.538872 7.175540 6.084900 1.772509 0.000000 46 H 3.518080 6.438932 6.085558 4.762007 4.407699 47 H 4.912419 6.912921 6.010019 4.911741 4.850894 48 H 3.563368 5.175703 4.578553 4.426068 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321909 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413076237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988540398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3077 1615. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000123 0.000001389 0.000001016 2 9 0.000000552 0.000001541 0.000000987 3 9 -0.000000700 -0.000000012 -0.000000579 4 8 -0.000000141 -0.000000179 -0.000000354 5 7 0.000001014 -0.000000201 0.000000117 6 7 0.000001272 -0.000000934 -0.000000127 7 7 0.000002016 -0.000000744 0.000000115 8 7 -0.000000165 0.000000688 -0.000000239 9 7 -0.000000064 -0.000003416 -0.000001225 10 6 0.000001671 -0.000001444 -0.000000262 11 6 0.000000860 -0.000000457 0.000000580 12 6 0.000000836 0.000000124 0.000000565 13 6 -0.000000204 0.000000607 0.000000357 14 6 -0.000000393 0.000001091 0.000000399 15 6 -0.000001329 0.000001092 0.000000205 16 6 -0.000000304 0.000000223 0.000000491 17 6 -0.000000171 0.000000740 0.000000387 18 6 -0.000000076 0.000000044 -0.000000106 19 6 -0.000000467 -0.000001522 -0.000002250 20 6 -0.000000134 -0.000000336 -0.000000427 21 6 0.000000104 -0.000000744 -0.000000227 22 6 0.000000481 -0.000001319 -0.000000459 23 6 -0.000000188 -0.000002026 -0.000000704 24 6 -0.000000492 -0.000001810 -0.000001141 25 6 -0.000000250 -0.000000773 -0.000000941 26 6 -0.000000225 0.000000728 0.000000254 27 6 -0.000000553 0.000000358 -0.000000118 28 6 -0.000001039 0.000000546 0.000000281 29 6 -0.000000475 0.000001069 0.000000363 30 6 -0.000000150 0.000001369 0.000000803 31 6 -0.000000229 0.000001185 0.000000742 32 1 0.000001700 -0.000001845 -0.000000355 33 1 0.000001305 0.000000239 0.000000724 34 1 -0.000000298 -0.000000290 -0.000000136 35 1 -0.000000082 0.000001434 0.000000791 36 1 0.000000172 0.000000792 0.000000605 37 1 0.000000666 -0.000000379 0.000000058 38 1 0.000000518 -0.000001398 -0.000000724 39 1 -0.000000871 -0.000001941 -0.000001482 40 1 -0.000000805 -0.000000908 -0.000000747 41 1 -0.000000745 -0.000000190 -0.000000380 42 1 -0.000000593 0.000001190 0.000000425 43 1 0.000000037 0.000001837 0.000001119 44 1 0.000001245 0.000000594 0.000000888 45 1 0.000000802 0.000000253 0.000000309 46 1 -0.000001448 0.000000705 -0.000000205 47 1 -0.000001411 0.000001611 0.000000283 48 1 -0.000001372 0.000001419 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000000913 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 0.000000642 RMS 0.000000132 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -5.78D-11 DEPred=-4.57D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 -1 Eigenvalues --- 0.00000 0.00234 0.00283 0.00500 0.00625 Eigenvalues --- 0.00696 0.00810 0.00941 0.00997 0.01402 Eigenvalues --- 0.01563 0.01612 0.01779 0.01892 0.01903 Eigenvalues --- 0.02029 0.02062 0.02088 0.02129 0.02151 Eigenvalues --- 0.02179 0.02195 0.02210 0.02227 0.02229 Eigenvalues --- 0.02253 0.02285 0.02343 0.02463 0.02592 Eigenvalues --- 0.02692 0.03092 0.03596 0.04273 0.04408 Eigenvalues --- 0.04558 0.04872 0.04992 0.05254 0.05395 Eigenvalues --- 0.05550 0.05618 0.06487 0.07072 0.07452 Eigenvalues --- 0.07677 0.07925 0.08341 0.08939 0.10051 Eigenvalues --- 0.10920 0.12722 0.13386 0.14123 0.14550 Eigenvalues --- 0.14843 0.15189 0.15492 0.15724 0.15810 Eigenvalues --- 0.15929 0.15966 0.16011 0.16169 0.16563 Eigenvalues --- 0.17386 0.17428 0.18458 0.19011 0.20168 Eigenvalues --- 0.20382 0.20927 0.21561 0.21858 0.22474 Eigenvalues --- 0.22803 0.23150 0.23359 0.24110 0.24664 Eigenvalues --- 0.24880 0.24935 0.25357 0.26602 0.26987 Eigenvalues --- 0.27808 0.28239 0.29314 0.29711 0.30982 Eigenvalues --- 0.31526 0.32565 0.33596 0.34069 0.34344 Eigenvalues --- 0.34455 0.34607 0.34734 0.34845 0.35257 Eigenvalues --- 0.35407 0.35470 0.35534 0.35560 0.35756 Eigenvalues --- 0.35834 0.35985 0.36203 0.36352 0.37122 Eigenvalues --- 0.37946 0.38591 0.39010 0.40462 0.40876 Eigenvalues --- 0.41199 0.42481 0.42610 0.43460 0.44513 Eigenvalues --- 0.45393 0.45882 0.46705 0.47058 0.47290 Eigenvalues --- 0.47667 0.48455 0.49372 0.50194 0.51395 Eigenvalues --- 0.52051 0.52481 0.54278 0.55157 0.58816 Eigenvalues --- 0.60282 0.64786 1.27416 Eigenvalue 1 is 6.34D-08 Eigenvector: D35 D34 D32 D31 D33 1 -0.23061 -0.22020 -0.21966 -0.20925 -0.20817 D30 D73 D52 D38 D48 1 -0.19722 0.19615 0.18781 -0.18693 0.17947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-9.29539951D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15841 0.51460 0.02693 0.00710 0.29297 Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06056 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00001 0.00001 2.11099 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00001 1.85874 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00001 0.00001 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 -0.00001 1.90775 A26 1.92731 0.00000 0.00000 0.00001 0.00001 1.92732 A27 1.94349 0.00000 0.00000 -0.00001 -0.00001 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 -0.00001 -0.00001 2.14495 A41 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0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 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D32 -1.10041 0.00000 0.00000 0.00004 0.00004 -1.10037 D33 3.06948 0.00000 0.00000 0.00003 0.00004 3.06952 D34 -1.09075 0.00000 0.00000 0.00004 0.00004 -1.09071 D35 1.02539 0.00000 0.00000 0.00004 0.00004 1.02544 D36 -1.11839 0.00000 0.00000 0.00003 0.00003 -1.11837 D37 1.00456 0.00000 0.00000 0.00003 0.00003 1.00459 D38 3.12071 0.00000 0.00000 0.00003 0.00003 3.12074 D39 -1.03819 0.00000 0.00000 -0.00001 -0.00001 -1.03820 D40 1.09354 0.00000 0.00000 -0.00001 -0.00001 1.09354 D41 -3.12668 0.00000 0.00000 -0.00001 -0.00001 -3.12669 D42 3.13100 0.00000 0.00000 -0.00002 -0.00002 3.13098 D43 -1.02046 0.00000 0.00000 -0.00001 -0.00001 -1.02047 D44 1.04250 0.00000 0.00000 -0.00002 -0.00002 1.04248 D45 1.02666 0.00000 0.00000 -0.00001 -0.00001 1.02664 D46 -3.12480 0.00000 0.00000 -0.00001 -0.00001 -3.12481 D47 -1.06184 0.00000 0.00000 -0.00001 -0.00001 -1.06185 D48 -0.03073 0.00000 0.00000 -0.00003 -0.00003 -0.03076 D49 -3.13924 0.00000 0.00000 -0.00002 -0.00003 -3.13927 D50 2.04196 0.00000 0.00000 -0.00003 -0.00003 2.04193 D51 -1.06656 0.00000 0.00000 -0.00002 -0.00003 -1.06658 D52 -2.13224 0.00000 0.00000 -0.00003 -0.00003 -2.13228 D53 1.04243 0.00000 0.00000 -0.00003 -0.00003 1.04240 D54 1.00525 0.00000 0.00000 0.00001 0.00001 1.00526 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10226 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13325 0.00000 0.00000 0.00001 0.00001 -1.13325 D58 0.96374 0.00000 0.00000 0.00001 0.00000 0.96375 D59 3.05515 0.00000 0.00000 0.00000 0.00000 3.05516 D60 3.08315 0.00000 0.00000 0.00001 0.00001 3.08316 D61 -1.10304 0.00000 0.00000 0.00000 0.00000 -1.10303 D62 0.98838 0.00000 0.00000 0.00000 0.00000 0.98838 D63 2.36831 0.00000 0.00000 -0.00001 -0.00001 2.36830 D64 -0.78807 0.00000 0.00000 0.00001 0.00001 -0.78805 D65 -1.76648 0.00000 0.00000 -0.00001 -0.00001 -1.76650 D66 1.36032 0.00000 0.00000 0.00001 0.00001 1.36033 D67 0.30832 0.00000 0.00000 -0.00001 -0.00001 0.30830 D68 -2.84806 0.00000 0.00000 0.00001 0.00001 -2.84805 D69 -0.01462 0.00000 0.00000 -0.00001 0.00000 -0.01462 D70 3.13813 0.00000 0.00000 -0.00002 -0.00002 3.13810 D71 3.10378 0.00000 0.00000 0.00001 0.00001 3.10379 D72 -0.02666 0.00000 0.00000 -0.00001 -0.00001 -0.02667 D73 2.83221 0.00000 0.00000 -0.00003 -0.00003 2.83218 D74 -0.30759 0.00000 0.00000 -0.00001 -0.00001 -0.30760 D75 -0.32104 0.00000 0.00000 -0.00001 -0.00001 -0.32105 D76 2.82234 0.00000 0.00000 0.00001 0.00001 2.82235 D77 3.13161 0.00000 0.00000 0.00002 0.00001 3.13162 D78 -0.02914 0.00000 0.00000 0.00003 0.00002 -0.02912 D79 -0.01177 0.00000 0.00000 -0.00001 -0.00001 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00001 -0.00003 -0.00003 -3.13526 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D83 0.00811 0.00000 0.00000 -0.00001 -0.00001 0.00811 D84 -3.13945 0.00000 0.00000 0.00002 0.00002 -3.13943 D85 0.00728 0.00000 0.00000 0.00002 0.00001 0.00729 D86 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D87 -3.11541 0.00000 0.00000 0.00001 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13872 D90 0.00096 0.00000 0.00000 -0.00001 -0.00001 0.00095 D91 0.00693 0.00000 0.00000 -0.00001 -0.00001 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13085 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 -0.00001 -0.00001 0.00208 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00456 D96 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D97 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 D98 -3.13564 0.00000 0.00000 -0.00001 -0.00001 -3.13565 D99 3.13872 0.00000 0.00000 0.00002 0.00001 3.13874 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10887 0.00000 0.00000 0.00001 0.00001 -3.10885 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02328 D106 3.10759 0.00000 0.00000 -0.00001 -0.00001 3.10758 D107 -3.13279 0.00000 0.00000 0.00001 0.00002 -3.13277 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13969 0.00000 0.00000 -0.00001 -0.00001 3.13967 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00460 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D113 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 -0.00002 -0.00002 3.13196 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00002 -0.00869 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.002051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926239 6.673700 2 9 0 -2.014830 10.809345 2.836366 3 9 0 2.403601 9.481280 -0.007273 4 8 0 1.073313 8.394697 4.462044 5 7 0 1.118737 11.163822 5.087779 6 7 0 2.143264 10.900689 5.930105 7 7 0 2.713878 12.533215 4.472559 8 7 0 -0.509848 7.358249 6.485082 9 7 0 3.787419 4.284678 11.983384 10 6 0 3.070936 11.746377 5.522089 11 6 0 1.479617 12.132280 4.227357 12 6 0 -0.105580 10.394841 5.142214 13 6 0 -0.065296 9.168625 4.189087 14 6 0 -1.364287 8.316390 4.369077 15 6 0 -1.369653 7.100478 3.431396 16 6 0 -1.497273 7.857322 5.797630 17 6 0 -2.208370 7.236609 8.038632 18 6 0 -0.889769 7.008673 7.764424 19 6 0 2.997225 4.747656 11.271986 20 6 0 0.110831 6.432097 8.681624 21 6 0 -0.107489 6.402865 10.064238 22 6 0 0.833226 5.848448 10.917202 23 6 0 2.017881 5.319997 10.391904 24 6 0 2.251845 5.352237 9.013049 25 6 0 1.301835 5.905445 8.168712 26 6 0 0.057838 9.654006 2.747353 27 6 0 1.183280 9.331014 1.991479 28 6 0 1.306167 9.807543 0.696419 29 6 0 0.343066 10.607168 0.103618 30 6 0 -0.785369 10.935821 0.846457 31 6 0 -0.906442 10.458270 2.140043 32 1 0 4.037467 11.802020 6.002374 33 1 0 0.820393 12.508940 3.458553 34 1 0 0.916324 7.957406 5.317642 35 1 0 -2.220442 8.952069 4.132513 36 1 0 -2.756622 7.023043 8.943972 37 1 0 -1.010538 6.831361 10.484955 38 1 0 0.658953 5.831169 11.986857 39 1 0 3.171064 4.943630 8.609191 40 1 0 1.477132 5.927182 7.099635 41 1 0 1.959051 8.713495 2.423656 42 1 0 0.474367 10.962720 -0.911066 43 1 0 -1.570766 11.558106 0.434489 44 1 0 -0.944903 11.045744 4.895017 45 1 0 -0.214833 10.059224 6.173909 46 1 0 -0.487754 6.482568 3.612474 47 1 0 -2.263879 6.495587 3.598405 48 1 0 -1.362040 7.422369 2.387645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898211 0.000000 3 F 8.727372 5.419646 0.000000 4 O 4.651707 4.243816 4.788018 0.000000 5 N 5.467722 3.874758 5.517370 2.839307 0.000000 6 N 5.980983 5.183562 6.110233 3.095157 1.352187 7 N 7.656848 5.292404 5.429500 4.451842 2.190481 8 N 2.553374 5.242915 7.426043 2.770073 4.368882 9 N 9.349624 12.645367 13.141365 8.990505 10.099202 10 C 7.258096 5.827191 6.012473 4.043260 2.083046 11 C 6.608445 3.987000 5.080712 3.766920 1.344794 12 C 4.095288 3.022248 5.800672 2.419297 1.446806 13 C 4.035213 2.884874 4.878795 1.403531 2.488050 14 C 2.848376 2.997872 5.891212 2.440628 3.845752 15 C 3.718430 3.811300 5.632948 2.950477 5.044447 16 C 1.733991 4.213239 7.179899 2.946264 4.275551 17 C 1.718385 6.313911 9.541772 4.990250 5.932974 18 C 2.539953 6.324288 8.795416 4.084173 5.335146 19 C 8.192651 11.533623 12.246684 7.961009 9.107158 20 C 3.986520 7.605641 9.489533 4.752160 6.026676 21 C 4.705034 8.677393 10.826705 6.061869 6.995391 22 C 6.079274 9.900597 11.619281 6.943349 7.894105 23 C 6.761461 10.172603 11.207495 6.746053 7.943079 24 C 6.292607 9.280946 9.921604 5.599745 7.103957 25 C 4.975587 7.967585 8.991508 4.470792 6.097229 26 C 5.263406 2.374591 3.622209 2.357374 2.980376 27 C 6.428865 3.623148 2.346651 2.644329 3.598669 28 C 7.598830 4.075782 1.343871 4.028683 4.599855 29 C 7.840703 3.615032 2.350685 4.942081 5.074779 30 C 6.919824 2.342500 3.607502 4.794213 4.654719 31 C 5.595994 1.355228 4.064708 3.683673 3.645311 32 H 8.055249 6.902123 6.646142 4.771654 3.124543 33 H 6.772987 3.363663 4.866746 4.242400 2.133712 34 H 4.137097 4.783508 5.734885 0.973610 3.221011 35 H 2.846999 2.274147 6.228937 3.356795 4.117584 36 H 2.454658 7.224209 10.620528 6.052893 6.858184 37 H 4.432942 8.679509 11.347478 6.562157 7.241101 38 H 6.778575 10.754666 12.658051 7.960288 8.731889 39 H 7.115235 9.727570 9.768455 5.788718 7.436611 40 H 4.914428 7.362389 7.999881 3.634361 5.621246 41 H 6.572400 4.511612 2.587766 2.245259 3.715882 42 H 8.874977 4.501430 2.594888 5.985298 6.036704 43 H 7.357878 2.554770 4.505990 5.763637 5.389062 44 H 4.133521 2.332096 6.139419 3.359868 2.075983 45 H 3.537312 3.865471 6.737746 2.713016 2.044071 46 H 4.210344 4.653525 5.518583 2.610543 5.164443 47 H 3.469077 4.387623 6.610646 3.935650 5.954221 48 H 4.613157 3.478375 4.914753 3.343575 5.238649 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460480 6.420509 0.000000 9 N 9.116855 11.207290 7.625265 0.000000 10 C 1.319940 1.359455 5.745001 9.896395 0.000000 11 C 2.203769 1.320710 5.643285 11.272390 2.087474 12 C 2.435972 3.601448 3.344789 9.964494 3.472926 13 C 3.302867 4.373172 2.957479 9.972333 4.272898 14 C 4.627994 5.867176 2.474990 10.038548 5.724112 15 C 5.746802 6.875600 3.182877 10.375964 6.758269 16 C 4.746909 6.430675 1.302564 8.885681 6.005765 17 C 6.066967 8.062223 2.305058 7.760442 7.385261 18 C 5.264200 7.371785 1.379586 6.862643 6.569710 19 C 8.192970 10.340572 6.482994 1.159673 9.058082 20 C 5.627607 7.855936 2.463290 5.387980 6.854667 21 C 6.510558 8.764027 3.726259 4.831164 7.699781 22 C 7.218897 9.473985 4.871040 3.508473 8.300612 23 C 7.146153 9.357007 5.080073 2.595373 8.131567 24 C 6.348358 8.508582 4.247546 3.510066 7.330944 25 C 5.538215 7.718986 2.868352 4.832881 6.652129 26 C 4.004139 4.280272 4.423051 11.315640 4.599558 27 C 4.347209 4.330425 5.191431 11.492833 4.675728 28 C 5.411762 4.865200 6.542597 12.808366 5.491865 29 C 6.105311 5.330859 7.211520 13.891231 6.172430 30 C 5.866993 5.286305 6.683489 13.754245 6.114706 31 C 4.884774 4.780455 5.352269 12.531438 5.377452 32 H 2.098958 2.151015 6.376377 9.609653 1.080718 33 H 3.231877 2.148042 6.120379 12.211244 3.147162 34 H 3.247062 4.988326 1.938007 8.134140 4.363537 35 H 5.105917 6.106370 3.316772 10.932297 6.143107 36 H 6.937465 8.960017 3.347610 7.717587 8.244974 37 H 6.874049 9.084675 4.065376 5.634827 8.089861 38 H 8.036632 10.276420 5.828173 3.489835 9.088486 39 H 6.612142 8.655781 4.887877 3.492748 7.471117 40 H 5.152408 7.216006 2.524622 5.646792 6.236336 41 H 4.136779 4.399776 4.942402 10.693257 4.476041 42 H 7.042066 6.038650 8.286368 14.894274 6.981531 43 H 6.665434 5.967833 7.441372 14.662533 6.889450 44 H 3.260249 3.972118 4.039208 10.878963 4.124448 45 H 2.515577 4.194350 2.734800 9.116656 3.750685 46 H 5.640342 6.899313 3.003196 9.652977 6.634650 47 H 6.653170 7.873701 3.486218 10.574224 7.728623 48 H 6.077409 6.861540 4.185611 11.333148 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342376 1.553602 0.000000 14 C 4.761186 2.549910 1.563994 0.000000 15 C 5.837030 3.921428 2.559818 1.535485 0.000000 16 C 5.440854 2.967386 2.521405 1.506384 2.487602 17 C 7.217664 4.773405 4.810868 3.917147 4.684934 18 C 6.661545 4.353971 4.257720 3.669288 4.360487 19 C 10.318072 8.893380 8.893338 8.911162 9.277944 20 C 7.362483 5.317668 5.263316 4.931997 5.495767 21 C 8.331524 6.337365 6.493736 6.138076 6.787806 22 C 9.201000 7.409556 7.556351 7.334694 7.903008 23 C 9.203183 7.604102 7.591212 7.529401 7.943184 24 C 8.334757 6.780020 6.573018 6.590075 6.879421 25 C 7.371523 5.594209 5.324923 5.230496 5.568403 26 C 3.217718 2.512150 1.526222 2.538040 3.004355 27 C 3.596395 3.566514 2.532744 3.629398 3.683221 28 C 4.231077 4.701388 3.806292 4.779465 4.687037 29 C 4.541248 5.062985 4.350543 5.133894 5.128780 30 C 4.241717 4.382728 3.848982 4.427801 4.661883 31 C 3.585034 3.107802 2.563063 3.125038 3.627247 32 H 3.130871 4.459245 5.201485 6.632965 7.612579 33 H 1.080513 2.856844 3.532115 4.814495 5.835109 34 H 4.351505 2.648802 1.924647 2.495963 3.085116 35 H 4.879874 2.752040 2.166737 1.092269 2.154947 36 H 8.142265 5.731527 5.869897 4.953888 5.684908 37 H 8.570773 6.485539 6.781905 6.303524 7.067820 38 H 10.029324 8.262006 8.512835 8.264405 8.883822 39 H 8.587092 7.243758 6.918232 7.065655 7.216624 40 H 6.837633 5.128006 4.621398 4.608462 4.789236 41 H 3.895033 3.805284 2.724311 3.871296 3.833749 42 H 5.364866 6.107457 5.433376 6.185760 6.097073 43 H 4.901057 5.065830 4.698198 5.102190 5.375160 44 H 2.739458 1.090525 2.189891 2.811027 4.229388 45 H 3.310255 1.090399 2.180608 2.759735 4.196328 46 H 6.013973 4.218061 2.779541 2.168792 1.091947 47 H 6.795709 4.716544 3.511097 2.172217 1.092441 48 H 5.800243 4.242868 2.824207 2.173787 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.226555 1.365962 0.000000 19 C 7.735575 6.614204 5.702974 0.000000 20 C 3.596483 2.537592 1.474753 4.228308 0.000000 21 C 4.717085 3.035113 2.503619 3.719896 1.400049 22 C 5.973008 4.411854 3.775559 2.453673 2.420808 23 C 6.316778 5.203123 4.267284 1.435700 2.792609 24 C 5.538074 4.939015 3.764649 2.454365 2.420719 25 C 4.155342 3.756389 2.486703 3.720905 1.399619 26 C 3.866604 6.243167 5.750369 10.265555 6.752708 27 C 4.883023 7.242782 6.558787 10.508348 7.369661 28 C 6.138811 8.536379 7.912807 11.845031 8.751341 29 C 6.585611 8.990826 8.553186 12.888401 9.542921 30 C 5.873506 8.211972 7.955606 12.700121 9.081660 31 C 4.526803 6.845982 6.598004 11.456095 7.748367 32 H 6.799699 7.999988 7.096383 8.866508 7.171675 33 H 5.699158 7.612359 7.191531 11.226124 8.044375 34 H 2.462896 4.205597 3.185719 7.077207 3.780444 35 H 2.119920 4.266230 4.328771 9.791487 5.699079 36 H 3.490193 1.079736 2.208320 6.610885 2.939444 37 H 4.822916 2.753820 2.728976 4.585129 2.160759 38 H 6.860112 5.077921 4.649086 2.674427 3.403839 39 H 6.179632 5.875509 4.633401 2.675650 3.403793 40 H 3.777267 4.022343 2.685850 4.594615 2.150444 41 H 4.905396 7.146786 6.288561 9.751852 6.912514 42 H 7.650978 10.058732 9.631172 13.907501 10.615008 43 H 6.516478 8.769542 8.653845 13.590442 9.854896 44 H 3.359443 5.097860 4.953229 9.791426 6.061246 45 H 2.575774 3.926645 3.505872 8.032463 4.421622 46 H 2.772001 4.808324 4.204414 8.592039 5.104619 47 H 2.697888 4.501979 4.416690 9.466696 5.610917 48 H 3.440272 5.717031 5.413311 10.251283 6.539431 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407730 1.399503 0.000000 24 C 2.788418 2.425800 1.398935 0.000000 25 C 2.413843 2.788735 2.407915 1.386168 0.000000 26 C 8.008373 9.045989 9.003586 7.910614 6.707486 27 C 8.683869 9.587457 9.346227 8.140942 7.064473 28 C 10.067089 10.970985 10.707336 9.482109 8.429802 29 C 10.820957 11.824520 11.687943 10.518350 9.384625 30 C 10.294401 11.398295 11.424152 10.348638 9.125597 31 C 8.937421 10.065556 10.151193 9.126037 7.870803 32 H 7.926555 8.358691 8.084759 7.338413 6.851737 33 H 9.043240 9.999688 10.059137 9.171689 8.125486 34 H 5.098525 5.984119 5.823872 4.714504 3.533802 35 H 6.793260 8.061598 8.386615 7.535236 6.162731 36 H 2.942367 4.261492 5.271883 5.280256 4.280319 37 H 1.084486 2.133640 3.385882 3.872655 3.401377 38 H 2.147262 1.083896 2.156816 3.407376 3.872602 39 H 3.872394 3.407507 2.156281 1.083986 2.147819 40 H 3.395021 3.872291 3.391183 2.142871 1.083572 41 H 8.245489 9.034174 8.660962 7.402964 6.428277 42 H 11.899081 12.891566 12.727132 11.537981 10.426078 43 H 11.020424 12.176479 12.285866 11.256858 10.001131 44 H 6.998459 8.151094 8.472192 7.719677 6.495197 45 H 5.339957 6.428677 6.725829 6.025027 4.851124 46 H 6.463452 7.450245 7.320550 6.160297 4.928997 47 H 6.816569 7.973433 8.115856 7.142645 5.826688 48 H 7.844958 8.947053 8.939351 7.825700 6.543548 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385411 0.000000 29 C 2.824750 2.428693 1.385054 0.000000 30 C 2.442838 2.786047 2.381186 1.390392 0.000000 31 C 1.394813 2.379015 2.720870 2.393840 1.384225 32 H 5.571945 5.508134 6.292146 7.061982 7.112913 33 H 3.039399 3.518978 3.893958 3.885893 3.446189 34 H 3.197160 3.608521 4.993065 5.876726 5.635443 35 H 2.757161 4.038928 4.997554 5.054000 4.097910 36 H 7.296659 8.317855 9.606343 10.030248 9.206814 37 H 8.305373 9.121416 10.490006 11.129291 10.478451 38 H 10.017178 10.603368 11.987679 12.810985 12.339046 39 H 8.138854 8.185019 9.473514 10.602736 10.574486 40 H 5.903047 6.145378 7.489166 8.493093 8.325119 41 H 2.145682 1.081632 2.146287 3.402937 3.867575 42 H 3.907718 3.404378 2.147168 1.083162 2.162532 43 H 3.409881 3.868969 3.377842 2.162524 1.083422 44 H 2.748615 3.987480 4.922264 4.980835 4.053193 45 H 3.461190 4.469646 5.690315 6.120452 5.429151 46 H 3.332284 3.678806 4.772524 5.478563 5.250798 47 H 4.011268 4.743919 5.668846 5.992896 5.429079 48 H 2.669391 3.206014 3.958362 4.274004 3.879711 31 32 33 34 35 31 C 0.000000 32 H 6.416035 0.000000 33 H 2.987587 4.161770 0.000000 34 H 4.435531 4.999145 4.917508 0.000000 35 H 2.822263 7.126010 4.727814 3.497597 0.000000 36 H 7.843303 8.811995 8.542829 5.245363 5.211408 37 H 9.099607 8.383516 9.217241 5.628667 6.805497 38 H 10.991827 9.103815 10.832851 7.004680 8.928699 39 H 9.428000 7.388075 9.449267 5.000099 8.073201 40 H 7.128094 6.501770 7.550385 2.758951 5.623683 41 H 3.366857 5.163916 4.095480 3.167666 4.521644 42 H 3.386794 7.822772 4.648021 6.929938 6.061551 43 H 2.135388 7.906524 3.970729 6.557122 4.570436 44 H 2.817177 5.159671 2.705669 3.630511 2.567467 45 H 4.112133 4.598785 3.800784 2.535814 3.068478 46 H 4.260229 7.381451 6.168638 2.655970 3.061222 47 H 4.435348 8.581624 6.759639 3.899536 2.514252 48 H 3.079865 7.835961 5.637647 3.749945 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727141 2.458311 0.000000 39 H 6.290747 4.956593 4.301983 0.000000 40 H 4.746279 4.297259 4.956166 2.472962 0.000000 41 H 8.222513 8.794625 10.072381 7.344501 5.464482 42 H 11.094238 12.212386 13.882482 11.581749 9.514909 43 H 9.715161 11.120604 13.085361 11.535250 9.242356 44 H 5.988195 7.000910 8.947533 8.244517 6.076699 45 H 4.832425 5.444021 7.240878 6.600318 4.559988 46 H 5.819343 6.901156 8.477591 6.381416 4.040980 47 H 5.394080 7.007723 8.907891 7.553486 5.155274 48 H 6.714890 8.126455 9.937867 8.087077 5.700818 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950576 2.519439 0.000000 44 H 4.469895 5.977611 4.533270 0.000000 45 H 4.538850 7.175526 6.084911 1.772509 0.000000 46 H 3.518120 6.438932 6.085522 4.761982 4.407710 47 H 4.912463 6.912930 6.009981 4.911704 4.850910 48 H 3.563418 5.175710 4.578505 4.426033 4.754460 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774206 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729802 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5423355566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4998818341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000051 -0.000004 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1637 135. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001416 0.000000697 0.000000576 2 9 0.000000851 0.000000938 0.000000093 3 9 -0.000000993 -0.000000341 -0.000000909 4 8 -0.000000815 0.000001663 -0.000000907 5 7 0.000000905 -0.000001352 0.000001582 6 7 0.000002420 -0.000001068 0.000000493 7 7 0.000002905 0.000000739 -0.000000473 8 7 -0.000000633 -0.000000744 0.000000868 9 7 0.000001800 -0.000003279 -0.000000294 10 6 -0.000001469 -0.000003103 0.000001120 11 6 0.000000985 0.000000134 -0.000001444 12 6 0.000001734 -0.000002323 0.000000613 13 6 0.000002076 0.000002467 0.000002216 14 6 0.000000295 0.000000954 0.000000249 15 6 -0.000002274 -0.000000295 0.000000585 16 6 -0.000001486 0.000001284 0.000001870 17 6 0.000000832 0.000001753 -0.000001474 18 6 0.000001210 0.000000422 -0.000000627 19 6 -0.000002619 -0.000002518 -0.000002526 20 6 0.000000189 0.000000483 -0.000000833 21 6 -0.000001161 -0.000001588 -0.000001964 22 6 0.000001104 -0.000001364 -0.000000094 23 6 0.000001482 -0.000002171 -0.000000038 24 6 -0.000001842 -0.000001373 -0.000002411 25 6 0.000001271 -0.000000062 -0.000000975 26 6 0.000000196 -0.000000443 -0.000000856 27 6 -0.000000586 0.000000679 -0.000000380 28 6 0.000000080 0.000000006 0.000002586 29 6 -0.000000580 0.000000695 -0.000001013 30 6 -0.000000766 0.000001798 0.000001075 31 6 -0.000001048 0.000003059 0.000002493 32 1 0.000002041 -0.000002122 -0.000000588 33 1 0.000000876 0.000001038 -0.000000002 34 1 -0.000001142 -0.000000204 0.000000578 35 1 0.000000175 0.000001504 0.000000656 36 1 0.000000176 0.000000484 0.000001129 37 1 0.000000539 -0.000000115 0.000000197 38 1 0.000000426 -0.000001180 -0.000000287 39 1 -0.000001286 -0.000001988 -0.000001474 40 1 -0.000001323 -0.000001325 -0.000000041 41 1 -0.000001382 0.000000103 -0.000000522 42 1 -0.000000407 0.000001327 -0.000000186 43 1 -0.000000259 0.000002022 0.000001200 44 1 0.000001608 0.000001269 0.000000705 45 1 0.000001363 0.000000483 -0.000000803 46 1 -0.000001461 0.000000484 -0.000000536 47 1 -0.000001265 0.000001280 0.000000029 48 1 -0.000001330 0.000001196 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001321 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 0.000002426 RMS 0.000000671 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 3.01D-10 DEPred=-2.00D-11 R=-1.50D+01 Trust test=-1.50D+01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 0 Eigenvalues --- 0.00000 0.00241 0.00367 0.00393 0.00426 Eigenvalues --- 0.00641 0.00815 0.00841 0.01269 0.01353 Eigenvalues --- 0.01555 0.01686 0.01784 0.01891 0.01915 Eigenvalues --- 0.01969 0.02053 0.02076 0.02131 0.02152 Eigenvalues --- 0.02181 0.02193 0.02214 0.02231 0.02235 Eigenvalues --- 0.02262 0.02295 0.02332 0.02488 0.02516 Eigenvalues --- 0.02532 0.02937 0.03218 0.03885 0.04529 Eigenvalues --- 0.04760 0.04783 0.05099 0.05133 0.05301 Eigenvalues --- 0.05512 0.05544 0.05701 0.06565 0.07286 Eigenvalues --- 0.07438 0.08081 0.08232 0.08364 0.09883 Eigenvalues --- 0.11693 0.12961 0.13386 0.14333 0.14535 Eigenvalues --- 0.14892 0.15137 0.15584 0.15746 0.15808 Eigenvalues --- 0.15911 0.15953 0.16013 0.16243 0.16673 Eigenvalues --- 0.17152 0.18243 0.18885 0.19760 0.20353 Eigenvalues --- 0.20595 0.20761 0.21779 0.21808 0.22477 Eigenvalues --- 0.22868 0.23068 0.23304 0.24276 0.24491 Eigenvalues --- 0.24785 0.24941 0.25017 0.26076 0.27193 Eigenvalues --- 0.27307 0.28409 0.29358 0.29551 0.29786 Eigenvalues --- 0.31874 0.32276 0.33652 0.33878 0.34283 Eigenvalues --- 0.34485 0.34621 0.34814 0.35171 0.35316 Eigenvalues --- 0.35407 0.35461 0.35476 0.35563 0.35641 Eigenvalues --- 0.35844 0.36088 0.36305 0.36460 0.36800 Eigenvalues --- 0.37616 0.38010 0.39142 0.39393 0.40618 Eigenvalues --- 0.41379 0.42742 0.43091 0.43460 0.44603 Eigenvalues --- 0.45540 0.45824 0.46464 0.47113 0.47248 Eigenvalues --- 0.47847 0.48719 0.49001 0.50107 0.50724 Eigenvalues --- 0.51442 0.52190 0.52470 0.54883 0.58955 Eigenvalues --- 0.59546 0.64418 1.26954 Eigenvalue 1 is 5.87D-07 Eigenvector: A85 D75 D34 D13 D73 1 0.23952 0.21286 0.20999 0.19928 0.19163 D50 D76 D35 D52 D48 1 0.18414 0.18314 0.16826 0.16679 0.16514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-2.24427005D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01428 0.09763 0.78618 0.05248 0.04943 Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06056 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 -0.00001 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 -0.00001 0.00000 -0.00001 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92732 0.00000 -0.00001 0.00000 -0.00001 1.92731 A27 1.94349 0.00000 0.00001 0.00000 0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00001 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00001 0.00000 0.00001 2.14496 A41 2.15357 0.00000 -0.00001 0.00000 -0.00001 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 -0.00001 2.24653 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00001 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14260 0.00000 -0.00002 0.00000 -0.00002 3.14258 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.12811 0.00000 -0.00001 0.00000 0.00000 3.12811 D3 0.00819 0.00000 -0.00001 0.00000 -0.00001 0.00819 D4 -3.11232 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24831 0.00000 0.00000 0.00000 0.00000 1.24831 D6 -0.86633 0.00000 0.00000 0.00000 0.00000 -0.86633 D7 -2.96654 0.00000 0.00001 0.00000 0.00001 -2.96653 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08552 0.00000 0.00000 0.00000 0.00000 3.08552 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00001 0.00000 0.00001 3.14110 D12 -3.08008 0.00000 0.00000 0.00000 0.00000 -3.08008 D13 0.06784 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0.00000 0.00000 -0.00001 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13872 0.00000 0.00001 0.00000 0.00001 3.13873 D90 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00692 0.00000 0.00000 0.00000 0.00001 0.00693 D92 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00001 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00456 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D97 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00004 D98 -3.13565 0.00000 0.00001 0.00000 0.00001 -3.13564 D99 3.13874 0.00000 -0.00002 0.00000 -0.00002 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10885 0.00000 -0.00001 0.00000 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02328 0.00000 -0.00001 0.00000 -0.00001 -0.02330 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00002 -3.13279 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13967 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00000 0.00000 0.00001 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13196 0.00000 0.00002 0.00000 0.00002 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00002 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.644467D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926246 6.673696 2 9 0 -2.014834 10.809365 2.836357 3 9 0 2.403553 9.481218 -0.007311 4 8 0 1.073323 8.394742 4.462050 5 7 0 1.118728 11.163833 5.087794 6 7 0 2.143235 10.900675 5.930138 7 7 0 2.713899 12.533214 4.472623 8 7 0 -0.509839 7.358279 6.485080 9 7 0 3.787399 4.284621 11.983374 10 6 0 3.070924 11.746355 5.522151 11 6 0 1.479638 12.132297 4.227388 12 6 0 -0.105596 10.394862 5.142201 13 6 0 -0.065296 9.168647 4.189081 14 6 0 -1.364276 8.316388 4.369069 15 6 0 -1.369615 7.100453 3.431416 16 6 0 -1.497270 7.857341 5.797628 17 6 0 -2.208354 7.236638 8.038631 18 6 0 -0.889752 7.008710 7.764423 19 6 0 2.997208 4.747609 11.271977 20 6 0 0.110848 6.432130 8.681620 21 6 0 -0.107486 6.402865 10.064231 22 6 0 0.833222 5.848432 10.917195 23 6 0 2.017878 5.319979 10.391898 24 6 0 2.251850 5.352246 9.013043 25 6 0 1.301857 5.905485 8.168710 26 6 0 0.057830 9.654018 2.747343 27 6 0 1.183261 9.331007 1.991462 28 6 0 1.306137 9.807513 0.696394 29 6 0 0.343036 10.607137 0.103590 30 6 0 -0.785386 10.935817 0.846439 31 6 0 -0.906449 10.458286 2.140035 32 1 0 4.037450 11.801973 6.002450 33 1 0 0.820432 12.508983 3.458580 34 1 0 0.916328 7.957454 5.317650 35 1 0 -2.220436 8.952052 4.132481 36 1 0 -2.756601 7.023067 8.943975 37 1 0 -1.010537 6.831356 10.484950 38 1 0 0.658939 5.831137 11.986848 39 1 0 3.171064 4.943632 8.609182 40 1 0 1.477156 5.927231 7.099634 41 1 0 1.959027 8.713484 2.423641 42 1 0 0.474329 10.962669 -0.911104 43 1 0 -1.570784 11.558102 0.434473 44 1 0 -0.944905 11.045777 4.894984 45 1 0 -0.214874 10.059249 6.173893 46 1 0 -0.487708 6.482560 3.612511 47 1 0 -2.263832 6.495549 3.598429 48 1 0 -1.361998 7.422320 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727356 5.419646 0.000000 4 O 4.651714 4.243818 4.788019 0.000000 5 N 5.467711 3.874767 5.517432 2.839275 0.000000 6 N 5.980941 5.183566 6.110313 3.095108 1.352188 7 N 7.656838 5.292442 5.429623 4.451803 2.190482 8 N 2.553376 5.242917 7.426026 2.770074 4.368853 9 N 9.349630 12.645398 13.141391 8.990529 10.099227 10 C 7.258058 5.827210 6.012585 4.043209 2.083043 11 C 6.608451 3.987035 5.080799 3.766893 1.344796 12 C 4.095288 3.022237 5.800694 2.419284 1.446805 13 C 4.035219 2.884877 4.878793 1.403529 2.488044 14 C 2.848384 2.997893 5.891186 2.440630 3.845752 15 C 3.718432 3.811355 5.632911 2.950481 5.044452 16 C 1.733992 4.213246 7.179883 2.946272 4.275534 17 C 1.718385 6.313912 9.541751 4.990245 5.932940 18 C 2.539957 6.324288 8.795397 4.084166 5.335108 19 C 8.192656 11.533652 12.246707 7.961031 9.107181 20 C 3.986523 7.605643 9.489519 4.752155 6.026643 21 C 4.705035 8.677406 10.826704 6.061874 6.995380 22 C 6.079277 9.900617 11.619290 6.943359 7.894106 23 C 6.761467 10.172626 11.207506 6.746069 7.943086 24 C 6.292608 9.280958 9.921603 5.599754 7.103949 25 C 4.975592 7.967588 8.991491 4.470789 6.097196 26 C 5.263407 2.374592 3.622208 2.357376 2.980395 27 C 6.428858 3.623148 2.346651 2.644330 3.598706 28 C 7.598819 4.075782 1.343872 4.028683 4.599904 29 C 7.840697 3.615033 2.350686 4.942084 5.074830 30 C 6.919825 2.342500 3.607504 4.794215 4.654753 31 C 5.595999 1.355226 4.064711 3.683676 3.645328 32 H 8.055200 6.902141 6.646258 4.771594 3.124541 33 H 6.773018 3.363718 4.866830 4.242392 2.133717 34 H 4.137095 4.783505 5.734885 0.973612 3.220972 35 H 2.847015 2.274164 6.228898 3.356793 4.117598 36 H 2.454659 7.224213 10.620509 6.052888 6.858151 37 H 4.432944 8.679524 11.347481 6.562162 7.241092 38 H 6.778575 10.754687 12.658065 7.960300 8.731896 39 H 7.115234 9.727582 9.768455 5.788728 7.436609 40 H 4.914432 7.362388 7.999856 3.634356 5.621207 41 H 6.572387 4.511610 2.587768 2.245258 3.715915 42 H 8.874970 4.501433 2.594888 5.985300 6.036761 43 H 7.357879 2.554768 4.505993 5.763638 5.389092 44 H 4.133552 2.332077 6.139423 3.359860 2.075980 45 H 3.537292 3.865446 6.737771 2.713013 2.044066 46 H 4.210345 4.653576 5.518555 2.610550 5.164437 47 H 3.469080 4.387682 6.610603 3.935655 5.954225 48 H 4.613161 3.478447 4.914704 3.343575 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460419 6.420469 0.000000 9 N 9.116858 11.207277 7.625278 0.000000 10 C 1.319937 1.359457 5.744938 9.896373 0.000000 11 C 2.203772 1.320710 5.643265 11.272404 2.087475 12 C 2.435967 3.601449 3.344783 9.964542 3.472920 13 C 3.302849 4.373172 2.957476 9.972360 4.272883 14 C 4.627970 5.867184 2.474982 10.038552 5.724095 15 C 5.746774 6.875616 3.182853 10.375919 6.758252 16 C 4.746864 6.430658 1.302564 8.885691 6.005723 17 C 6.066897 8.062177 2.305054 7.760442 7.385187 18 C 5.264124 7.371729 1.379583 6.862648 6.569628 19 C 8.192969 10.340557 6.483006 1.159674 9.058056 20 C 5.627535 7.855874 2.463289 5.387986 6.854581 21 C 6.510512 8.763987 3.726262 4.831169 7.699718 22 C 7.218866 9.473951 4.871046 3.508476 8.300560 23 C 7.146130 9.356976 5.080083 2.595374 8.131521 24 C 6.348320 8.508537 4.247551 3.510071 7.330882 25 C 5.538144 7.718919 2.868355 4.832886 6.652040 26 C 4.004155 4.280311 4.423047 11.315669 4.599584 27 C 4.347249 4.330490 5.191420 11.492861 4.675783 28 C 5.411822 4.865300 6.542584 12.808392 5.491950 29 C 6.105371 5.330968 7.211511 13.891261 6.172520 30 C 5.867031 5.286387 6.683485 13.754275 6.114767 31 C 4.884789 4.780503 5.352267 12.531467 5.377483 32 H 2.098956 2.151016 6.376299 9.609607 1.080719 33 H 3.231882 2.148043 6.120382 12.211271 3.147164 34 H 3.246997 4.988277 1.938003 8.134164 4.363470 35 H 5.105911 6.106397 3.316772 10.932315 6.143110 36 H 6.937394 8.959970 3.347606 7.717575 8.244899 37 H 6.874005 9.084640 4.065379 5.634831 8.089803 38 H 8.036609 10.276394 5.828178 3.489840 9.088442 39 H 6.612115 8.655742 4.887880 3.492755 7.471066 40 H 5.152332 7.215936 2.524623 5.646796 6.236245 41 H 4.136818 4.399829 4.942385 10.693282 4.476091 42 H 7.042136 6.038775 8.286359 14.894304 6.981636 43 H 6.665470 5.967915 7.441369 14.662563 6.889511 44 H 3.260246 3.972116 4.039224 10.879025 4.124442 45 H 2.515569 4.194345 2.734792 9.116720 3.750674 46 H 5.640301 6.899311 3.003169 9.652918 6.634615 47 H 6.653138 7.873717 3.486194 10.574162 7.728602 48 H 6.077399 6.861578 4.185588 11.333103 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761206 2.549914 1.563998 0.000000 15 C 5.837060 3.921436 2.559830 1.535488 0.000000 16 C 5.440853 2.967382 2.521408 1.506383 2.487596 17 C 7.217641 4.773393 4.810862 3.917143 4.684919 18 C 6.661514 4.353961 4.257714 3.669281 4.360463 19 C 10.318085 8.893426 8.893364 8.911165 9.277900 20 C 7.362451 5.317667 5.263313 4.931989 5.495733 21 C 8.331512 6.337383 6.493744 6.138074 6.787771 22 C 9.200996 7.409586 7.556366 7.334695 7.902970 23 C 9.203182 7.604137 7.591231 7.529402 7.943142 24 C 8.334740 6.780041 6.573027 6.590068 6.879375 25 C 7.371486 5.594210 5.324920 5.230486 5.568363 26 C 3.217754 2.512151 1.526222 2.538038 3.004372 27 C 3.596447 3.566524 2.532742 3.629382 3.683207 28 C 4.231151 4.701400 3.806290 4.779446 4.687021 29 C 4.541331 5.062996 4.350544 5.133884 5.128785 30 C 4.241782 4.382729 3.848983 4.427803 4.661914 31 C 3.585075 3.107794 2.563064 3.125048 3.627290 32 H 3.130872 4.459240 5.201465 6.632939 7.612546 33 H 1.080514 2.856854 3.532137 4.814539 5.835173 34 H 4.351471 2.648786 1.924640 2.495956 3.085104 35 H 4.879909 2.752050 2.166736 1.092269 2.154949 36 H 8.142244 5.731519 5.869893 4.953888 5.684894 37 H 8.570766 6.485558 6.781915 6.303527 7.067793 38 H 10.029326 8.262040 8.512853 8.264407 8.883784 39 H 8.587080 7.243781 6.918241 7.065646 7.216572 40 H 6.837591 5.127999 4.621391 4.608448 4.789194 41 H 3.895074 3.805295 2.724305 3.871269 3.833711 42 H 5.364958 6.107472 5.433378 6.185749 6.097074 43 H 4.901120 5.065827 4.698199 5.102196 5.375200 44 H 2.739456 1.090525 2.189892 2.811053 4.229420 45 H 3.310253 1.090397 2.180602 2.759724 4.196318 46 H 6.013988 4.218064 2.779555 2.168797 1.091947 47 H 6.795740 4.716551 3.511109 2.172221 1.092441 48 H 5.800292 4.242883 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596482 2.537591 1.474753 4.228313 0.000000 21 C 4.717086 3.035108 2.503618 3.719899 1.400049 22 C 5.973012 4.411851 3.775560 2.453674 2.420810 23 C 6.316787 5.203123 4.267288 1.435700 2.792614 24 C 5.538077 4.939012 3.764650 2.454369 2.420719 25 C 4.155344 3.756391 2.486705 3.720909 1.399619 26 C 3.866603 6.243160 5.750362 10.265582 6.752705 27 C 4.883015 7.242768 6.558774 10.508373 7.369652 28 C 6.138799 8.536363 7.912791 11.845054 8.751330 29 C 6.585604 8.990814 8.553176 12.888428 9.542914 30 C 5.873505 8.211966 7.955599 12.700149 9.081657 31 C 4.526806 6.845978 6.597999 11.456122 7.748365 32 H 6.799647 7.999899 7.096283 8.866458 7.171567 33 H 5.699181 7.612361 7.191524 11.226151 8.044365 34 H 2.462896 4.205586 3.185708 7.077230 3.780438 35 H 2.119923 4.266239 4.328776 9.791504 5.699084 36 H 3.490190 1.079737 2.208319 6.610871 2.939438 37 H 4.822919 2.753815 2.728976 4.585131 2.160760 38 H 6.860116 5.077915 4.649086 2.674430 3.403840 39 H 6.179634 5.875504 4.633399 2.675655 3.403792 40 H 3.777268 4.022344 2.685850 4.594618 2.150442 41 H 4.905381 7.146766 6.288541 9.751874 6.912500 42 H 7.650970 10.058720 9.631161 13.907528 10.615001 43 H 6.516477 8.769537 8.653840 13.590470 9.854893 44 H 3.359463 5.097878 4.953244 9.791486 6.061267 45 H 2.575755 3.926621 3.505858 8.032525 4.421627 46 H 2.771999 4.808305 4.204384 8.591980 5.104575 47 H 2.697883 4.501965 4.416666 9.466636 5.610879 48 H 3.440267 5.717018 5.413288 10.251239 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008381 9.046004 9.003605 7.910623 6.707482 27 C 8.683872 9.587469 9.346243 8.140947 7.064464 28 C 10.067091 10.970995 10.707349 9.482111 8.429789 29 C 10.820963 11.824534 11.687961 10.518356 9.384617 30 C 10.294410 11.398311 11.424172 10.348646 9.125594 31 C 8.937430 10.065572 10.151213 9.126047 7.870802 32 H 7.926470 8.358615 8.084687 7.338325 6.851622 33 H 9.043248 9.999702 10.059153 9.171690 8.125471 34 H 5.098526 5.984127 5.823889 4.714516 3.533801 35 H 6.793274 8.061614 8.386630 7.535239 6.162731 36 H 2.942352 4.261478 5.271873 5.280245 4.280315 37 H 1.084486 2.133640 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245487 9.034181 8.660974 7.402965 6.428262 42 H 11.899087 12.891581 12.727149 11.537985 10.426069 43 H 11.020433 12.176495 12.285886 11.256867 10.001128 44 H 6.998500 8.151144 8.472243 7.719711 6.495214 45 H 5.339982 6.428717 6.725878 6.025063 4.851136 46 H 6.463406 7.450193 7.320495 6.160238 4.928946 47 H 6.816525 7.973384 8.115802 7.142589 5.826644 48 H 7.844926 8.947017 8.939310 7.825652 6.543506 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571966 5.508184 6.292231 7.062073 7.112975 33 H 3.039448 3.519035 3.894036 3.885986 3.446270 34 H 3.197159 3.608521 4.993063 5.876726 5.635442 35 H 2.757147 4.038901 4.997522 5.053975 4.097897 36 H 7.296654 8.317844 9.606329 10.030240 9.206811 37 H 8.305383 9.121422 10.490010 11.129301 10.478463 38 H 10.017196 10.603384 11.987693 12.811003 12.339065 39 H 8.138864 8.185025 9.473516 10.602742 10.574495 40 H 5.903039 6.145363 7.489147 8.493079 8.325111 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922260 4.980829 4.053178 45 H 3.461188 4.469658 5.690328 6.120459 5.429145 46 H 3.332307 3.678802 4.772518 5.478577 5.250834 47 H 4.011283 4.743903 5.668826 5.992897 5.429109 48 H 2.669412 3.205994 3.958341 4.274011 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987647 4.161771 0.000000 34 H 4.435529 4.999068 4.917495 0.000000 35 H 2.822259 7.126006 4.727873 3.497590 0.000000 36 H 7.843302 8.811902 8.542832 5.245351 5.211422 37 H 9.099619 8.383437 9.217254 5.628667 6.805518 38 H 10.991846 9.103749 10.832870 7.004689 8.928717 39 H 9.428010 7.387998 9.449270 5.000114 8.073199 40 H 7.128089 6.501655 7.550366 2.758949 5.623675 41 H 3.366856 5.163960 4.095523 3.167664 4.521611 42 H 3.386797 7.822882 4.648119 6.929939 6.061525 43 H 2.135387 7.906588 3.970807 6.557119 4.570428 44 H 2.817156 5.159667 2.705669 3.630505 2.567504 45 H 4.112118 4.598775 3.800786 2.535806 3.068473 46 H 4.260273 7.381397 6.168687 2.655961 3.061226 47 H 4.435390 8.581586 6.759707 3.899527 2.514260 48 H 3.079924 7.835951 5.637731 3.749933 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.727123 2.458309 0.000000 39 H 6.290735 4.956591 4.301984 0.000000 40 H 4.746277 4.297257 4.956165 2.472959 0.000000 41 H 8.222494 8.794625 10.072393 7.344504 5.464460 42 H 11.094230 12.212396 13.882502 11.581753 9.514894 43 H 9.715159 11.120616 13.085380 11.535259 9.242349 44 H 5.988218 7.000955 8.947587 8.244551 6.076707 45 H 4.832404 5.444042 7.240921 6.600360 4.559993 46 H 5.819324 6.901118 8.477539 6.381350 4.040929 47 H 5.394067 7.007688 8.907840 7.553423 5.155232 48 H 6.714880 8.126433 9.937832 8.087021 5.700773 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977607 4.533251 0.000000 45 H 4.538868 7.175537 6.084899 1.772509 0.000000 46 H 3.518088 6.438942 6.085565 4.762007 4.407700 47 H 4.912424 6.912928 6.010023 4.911741 4.850897 48 H 3.563370 5.175712 4.578560 4.426069 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414228554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989692583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000062 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000181 0.000001273 0.000000907 2 9 0.000000427 0.000001644 0.000001029 3 9 -0.000000951 0.000000113 -0.000000395 4 8 -0.000000483 -0.000000315 -0.000000072 5 7 0.000001349 -0.000000357 0.000000439 6 7 0.000000862 -0.000000923 -0.000000249 7 7 0.000002055 -0.000000747 0.000000138 8 7 0.000000069 0.000000231 0.000000042 9 7 -0.000000110 -0.000002923 -0.000001676 10 6 0.000001489 -0.000001366 -0.000000328 11 6 0.000000964 -0.000000606 0.000000602 12 6 0.000000807 0.000000357 0.000000501 13 6 -0.000000062 0.000000466 -0.000000031 14 6 -0.000000112 0.000001042 0.000000467 15 6 -0.000001066 0.000001273 0.000000148 16 6 -0.000000697 0.000000901 0.000000321 17 6 0.000000138 0.000000629 0.000000366 18 6 -0.000000254 -0.000000006 0.000000442 19 6 -0.000000396 -0.000002209 -0.000001559 20 6 0.000000083 -0.000000553 -0.000000335 21 6 0.000000492 -0.000000756 -0.000000542 22 6 0.000000342 -0.000001335 -0.000000852 23 6 -0.000000336 -0.000001674 -0.000001173 24 6 -0.000000547 -0.000001665 -0.000000935 25 6 -0.000000899 -0.000000878 -0.000000639 26 6 -0.000000322 0.000000715 0.000000381 27 6 -0.000000570 0.000000263 0.000000048 28 6 -0.000000891 0.000000491 -0.000000175 29 6 -0.000000293 0.000001088 0.000000382 30 6 -0.000000176 0.000001453 0.000000883 31 6 -0.000000041 0.000001023 0.000000626 32 1 0.000001670 -0.000001791 -0.000000325 33 1 0.000001321 0.000000159 0.000000589 34 1 -0.000000126 -0.000000338 -0.000000285 35 1 -0.000000224 0.000001424 0.000000807 36 1 0.000000236 0.000000859 0.000000424 37 1 0.000000667 -0.000000296 0.000000095 38 1 0.000000570 -0.000001376 -0.000000594 39 1 -0.000000753 -0.000001969 -0.000001484 40 1 -0.000000706 -0.000000871 -0.000000819 41 1 -0.000000772 -0.000000194 -0.000000465 42 1 -0.000000628 0.000001157 0.000000450 43 1 0.000000030 0.000001854 0.000001043 44 1 0.000001123 0.000000660 0.000000918 45 1 0.000000930 0.000000236 0.000000439 46 1 -0.000001515 0.000000797 -0.000000137 47 1 -0.000001500 0.000001605 0.000000371 48 1 -0.000001372 0.000001434 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002923 RMS 0.000000904 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 0.000000431 RMS 0.000000092 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -2.46D-10 DEPred=-3.64D-10 R= 6.76D-01 Trust test= 6.76D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 1 Eigenvalues --- 0.00001 0.00192 0.00257 0.00383 0.00497 Eigenvalues --- 0.00823 0.01010 0.01215 0.01292 0.01531 Eigenvalues --- 0.01694 0.01817 0.01852 0.01870 0.01937 Eigenvalues --- 0.02034 0.02091 0.02114 0.02150 0.02160 Eigenvalues --- 0.02208 0.02218 0.02227 0.02255 0.02263 Eigenvalues --- 0.02288 0.02341 0.02472 0.02586 0.02723 Eigenvalues --- 0.02969 0.03105 0.03991 0.04281 0.04385 Eigenvalues --- 0.04665 0.04929 0.05091 0.05383 0.05520 Eigenvalues --- 0.05637 0.05743 0.06528 0.06798 0.07141 Eigenvalues --- 0.07385 0.08305 0.08469 0.09499 0.11587 Eigenvalues --- 0.12056 0.12774 0.13327 0.14331 0.14889 Eigenvalues --- 0.14945 0.15389 0.15573 0.15774 0.15885 Eigenvalues --- 0.15911 0.15951 0.16013 0.16323 0.16700 Eigenvalues --- 0.17948 0.18310 0.19159 0.19783 0.20529 Eigenvalues --- 0.20597 0.21082 0.21650 0.21876 0.22502 Eigenvalues --- 0.23026 0.23287 0.23776 0.24263 0.24582 Eigenvalues --- 0.24829 0.24954 0.25402 0.26655 0.27617 Eigenvalues --- 0.28359 0.28803 0.29291 0.29814 0.30820 Eigenvalues --- 0.32078 0.32891 0.33765 0.34180 0.34309 Eigenvalues --- 0.34567 0.34639 0.34757 0.35186 0.35389 Eigenvalues --- 0.35439 0.35476 0.35508 0.35567 0.35800 Eigenvalues --- 0.35811 0.36113 0.36346 0.36480 0.37107 Eigenvalues --- 0.37829 0.38441 0.39365 0.40715 0.41252 Eigenvalues --- 0.41877 0.42078 0.42762 0.43664 0.45486 Eigenvalues --- 0.46040 0.46152 0.46611 0.47250 0.47348 Eigenvalues --- 0.48052 0.48637 0.49689 0.50218 0.50822 Eigenvalues --- 0.51437 0.52205 0.53038 0.54562 0.58619 Eigenvalues --- 0.59219 0.63967 1.25889 Eigenvalue 1 is 7.44D-06 Eigenvector: D93 D89 D73 D50 D52 1 0.27452 -0.22838 0.21519 0.20786 0.20389 D94 D91 D7 D75 D74 1 0.19880 -0.18341 0.17885 0.17504 0.16872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-4.67303502D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.76680 0.05616 -0.01536 0.22971 -0.03731 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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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=-7.674132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926250 6.673699 2 9 0 -2.014844 10.809351 2.836351 3 9 0 2.403568 9.481248 -0.007300 4 8 0 1.073322 8.394739 4.462047 5 7 0 1.118726 11.163828 5.087790 6 7 0 2.143231 10.900674 5.930138 7 7 0 2.713896 12.533211 4.472619 8 7 0 -0.509838 7.358273 6.485078 9 7 0 3.787392 4.284612 11.983380 10 6 0 3.070919 11.746355 5.522149 11 6 0 1.479636 12.132292 4.227383 12 6 0 -0.105599 10.394859 5.142196 13 6 0 -0.065299 9.168642 4.189078 14 6 0 -1.364278 8.316383 4.369069 15 6 0 -1.369617 7.100447 3.431416 16 6 0 -1.497270 7.857336 5.797627 17 6 0 -2.208350 7.236643 8.038635 18 6 0 -0.889749 7.008709 7.764423 19 6 0 2.997205 4.747603 11.271981 20 6 0 0.110850 6.432129 8.681620 21 6 0 -0.107477 6.402880 10.064232 22 6 0 0.833231 5.848446 10.917197 23 6 0 2.017879 5.319978 10.391900 24 6 0 2.251845 5.352230 9.013044 25 6 0 1.301852 5.905470 8.168709 26 6 0 0.057827 9.654015 2.747341 27 6 0 1.183264 9.331016 1.991464 28 6 0 1.306144 9.807531 0.696400 29 6 0 0.343041 10.607151 0.103594 30 6 0 -0.785387 10.935818 0.846439 31 6 0 -0.906454 10.458280 2.140032 32 1 0 4.037443 11.801977 6.002451 33 1 0 0.820431 12.508973 3.458572 34 1 0 0.916332 7.957452 5.317648 35 1 0 -2.220438 8.952046 4.132482 36 1 0 -2.756594 7.023079 8.943981 37 1 0 -1.010522 6.831382 10.484951 38 1 0 0.658952 5.831162 11.986851 39 1 0 3.171054 4.943605 8.609182 40 1 0 1.477147 5.927206 7.099632 41 1 0 1.959033 8.713497 2.423644 42 1 0 0.474338 10.962690 -0.911096 43 1 0 -1.570787 11.558101 0.434472 44 1 0 -0.944905 11.045774 4.894973 45 1 0 -0.214880 10.059251 6.173889 46 1 0 -0.487710 6.482554 3.612510 47 1 0 -2.263835 6.495543 3.598428 48 1 0 -1.362001 7.422315 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898215 0.000000 3 F 8.727362 5.419647 0.000000 4 O 4.651712 4.243820 4.788018 0.000000 5 N 5.467705 3.874776 5.517412 2.839273 0.000000 6 N 5.980934 5.183574 6.110296 3.095110 1.352188 7 N 7.656832 5.292451 5.429591 4.451802 2.190482 8 N 2.553376 5.242917 7.426030 2.770074 4.368854 9 N 9.349628 12.645406 13.141400 8.990538 10.099235 10 C 7.258050 5.827218 6.012561 4.043209 2.083042 11 C 6.608445 3.987045 5.080770 3.766890 1.344796 12 C 4.095282 3.022241 5.800682 2.419284 1.446806 13 C 4.035215 2.884878 4.878793 1.403529 2.488044 14 C 2.848382 2.997891 5.891195 2.440631 3.845752 15 C 3.718435 3.811349 5.632930 2.950482 5.044451 16 C 1.733991 4.213245 7.179889 2.946272 4.275534 17 C 1.718385 6.313908 9.541756 4.990244 5.932934 18 C 2.539956 6.324287 8.795400 4.084166 5.335105 19 C 8.192654 11.533658 12.246713 7.961038 9.107186 20 C 3.986522 7.605644 9.489522 4.752156 6.026641 21 C 4.705034 8.677402 10.826701 6.061870 6.995369 22 C 6.079275 9.900615 11.619288 6.943357 7.894098 23 C 6.761466 10.172629 11.207510 6.746073 7.943088 24 C 6.292608 9.280966 9.921614 5.599763 7.103960 25 C 4.975592 7.967595 8.991501 4.470798 6.097207 26 C 5.263405 2.374592 3.622208 2.357376 2.980394 27 C 6.428860 3.623148 2.346651 2.644330 3.598693 28 C 7.598823 4.075782 1.343872 4.028683 4.599888 29 C 7.840700 3.615033 2.350686 4.942083 5.074818 30 C 6.919825 2.342500 3.607503 4.794216 4.654749 31 C 5.595996 1.355226 4.064711 3.683676 3.645330 32 H 8.055192 6.902149 6.646235 4.771596 3.124540 33 H 6.773011 3.363727 4.866797 4.242386 2.133717 34 H 4.137098 4.783509 5.734885 0.973612 3.220970 35 H 2.847013 2.274160 6.228907 3.356793 4.117598 36 H 2.454659 7.224209 10.620513 6.052887 6.858143 37 H 4.432941 8.679515 11.347472 6.562154 7.241073 38 H 6.778573 10.754682 12.658059 7.960295 8.731882 39 H 7.115234 9.727594 9.768470 5.788742 7.436627 40 H 4.914432 7.362398 7.999873 3.634371 5.621227 41 H 6.572390 4.511610 2.587768 2.245257 3.715899 42 H 8.874975 4.501432 2.594888 5.985300 6.036747 43 H 7.357880 2.554768 4.505993 5.763639 5.389090 44 H 4.133552 2.332079 6.139405 3.359859 2.075979 45 H 3.537283 3.865447 6.737764 2.713019 2.044067 46 H 4.210348 4.653572 5.518576 2.610553 5.164438 47 H 3.469086 4.387675 6.610624 3.935657 5.954225 48 H 4.613163 3.478440 4.914726 3.343575 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460419 6.420469 0.000000 9 N 9.116868 11.207288 7.625281 0.000000 10 C 1.319937 1.359457 5.744938 9.896385 0.000000 11 C 2.203773 1.320710 5.643265 11.272413 2.087474 12 C 2.435968 3.601449 3.344785 9.964552 3.472920 13 C 3.302851 4.373172 2.957476 9.972367 4.272884 14 C 4.627971 5.867185 2.474982 10.038556 5.724096 15 C 5.746777 6.875616 3.182852 10.375922 6.758253 16 C 4.746864 6.430659 1.302564 8.885693 6.005723 17 C 6.066889 8.062171 2.305055 7.760440 7.385179 18 C 5.264120 7.371726 1.379584 6.862649 6.569624 19 C 8.192975 10.340565 6.483008 1.159675 9.058064 20 C 5.627532 7.855873 2.463290 5.387987 6.854579 21 C 6.510497 8.763974 3.726261 4.831168 7.699704 22 C 7.218855 9.473942 4.871046 3.508474 8.300549 23 C 7.146132 9.356979 5.080085 2.595374 8.131524 24 C 6.348333 8.508551 4.247554 3.510073 7.330897 25 C 5.538157 7.718931 2.868358 4.832887 6.652053 26 C 4.004157 4.280310 4.423047 11.315678 4.599584 27 C 4.347242 4.330474 5.191423 11.492869 4.675771 28 C 5.411810 4.865277 6.542587 12.808401 5.491933 29 C 6.105362 5.330950 7.211514 13.891269 6.172507 30 C 5.867029 5.286381 6.683487 13.754283 6.114763 31 C 4.884793 4.780506 5.352267 12.531475 5.377486 32 H 2.098956 2.151015 6.376300 9.609621 1.080718 33 H 3.231883 2.148042 6.120381 12.211279 3.147163 34 H 3.246996 4.988275 1.938006 8.134169 4.363468 35 H 5.105912 6.106397 3.316771 10.932318 6.143110 36 H 6.937383 8.959960 3.347607 7.717571 8.244888 37 H 6.873982 9.084618 4.065376 5.634830 8.089779 38 H 8.036592 10.276377 5.828177 3.489837 9.088424 39 H 6.612138 8.655765 4.887884 3.492758 7.471091 40 H 5.152356 7.215958 2.524627 5.646799 6.236269 41 H 4.136807 4.399810 4.942388 10.693291 4.476075 42 H 7.042125 6.038753 8.286362 14.894313 6.981619 43 H 6.665470 5.967912 7.441370 14.662571 6.889509 44 H 3.260246 3.972112 4.039230 10.879037 4.124440 45 H 2.515571 4.194345 2.734798 9.116733 3.750675 46 H 5.640305 6.899313 3.003168 9.652922 6.634619 47 H 6.653141 7.873718 3.486194 10.574165 7.728604 48 H 6.077401 6.861578 4.185586 11.333106 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837060 3.921436 2.559830 1.535487 0.000000 16 C 5.440853 2.967383 2.521407 1.506383 2.487596 17 C 7.217635 4.773389 4.810860 3.917143 4.684922 18 C 6.661511 4.353960 4.257712 3.669280 4.360463 19 C 10.318091 8.893433 8.893369 8.911168 9.277902 20 C 7.362449 5.317669 5.263313 4.931989 5.495733 21 C 8.331500 6.337376 6.493740 6.138072 6.787772 22 C 9.200987 7.409582 7.556364 7.334694 7.902972 23 C 9.203184 7.604141 7.591234 7.529404 7.943144 24 C 8.334752 6.780052 6.573036 6.590072 6.879377 25 C 7.371497 5.594221 5.324928 5.230489 5.568363 26 C 3.217751 2.512149 1.526222 2.538039 3.004374 27 C 3.596430 3.566516 2.532742 3.629388 3.683219 28 C 4.231129 4.701391 3.806289 4.779453 4.687037 29 C 4.541314 5.062989 4.350544 5.133890 5.128798 30 C 4.241775 4.382725 3.848984 4.427807 4.661920 31 C 3.585077 3.107794 2.563065 3.125049 3.627290 32 H 3.130871 4.459240 5.201467 6.632940 7.612549 33 H 1.080514 2.856852 3.532134 4.814538 5.835169 34 H 4.351469 2.648788 1.924643 2.495960 3.085108 35 H 4.879910 2.752049 2.166736 1.092269 2.154950 36 H 8.142235 5.731513 5.869890 4.953887 5.684898 37 H 8.570746 6.485544 6.781905 6.303521 7.067793 38 H 10.029312 8.262031 8.512847 8.264405 8.883786 39 H 8.587099 7.243798 6.918253 7.065651 7.216573 40 H 6.837610 5.128018 4.621404 4.608453 4.789194 41 H 3.895055 3.805287 2.724304 3.871276 3.833725 42 H 5.364937 6.107462 5.433377 6.185757 6.097089 43 H 4.901117 5.065824 4.698199 5.102199 5.375204 44 H 2.739451 1.090525 2.189890 2.811054 4.229419 45 H 3.310252 1.090397 2.180604 2.759724 4.196319 46 H 6.013988 4.218065 2.779556 2.168797 1.091947 47 H 6.795740 4.716552 3.511109 2.172222 1.092441 48 H 5.800290 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735586 6.614200 5.702979 0.000000 20 C 3.596482 2.537590 1.474753 4.228313 0.000000 21 C 4.717085 3.035107 2.503618 3.719898 1.400049 22 C 5.973011 4.411850 3.775560 2.453673 2.420810 23 C 6.316788 5.203122 4.267289 1.435699 2.792614 24 C 5.538079 4.939011 3.764650 2.454370 2.420719 25 C 4.155346 3.756390 2.486705 3.720910 1.399619 26 C 3.866604 6.243159 5.750361 10.265588 6.752706 27 C 4.883019 7.242770 6.558776 10.508379 7.369654 28 C 6.138804 8.536366 7.912793 11.845060 8.751332 29 C 6.585608 8.990817 8.553177 12.888434 9.542916 30 C 5.873508 8.211966 7.955600 12.700154 9.081658 31 C 4.526806 6.845976 6.597999 11.456128 7.748366 32 H 6.799647 7.999891 7.096280 8.866467 7.171565 33 H 5.699180 7.612355 7.191521 11.226156 8.044363 34 H 2.462900 4.205588 3.185709 7.077233 3.780439 35 H 2.119923 4.266238 4.328774 9.791506 5.699084 36 H 3.490189 1.079737 2.208320 6.610868 2.939438 37 H 4.822915 2.753814 2.728975 4.585131 2.160759 38 H 6.860114 5.077914 4.649085 2.674428 3.403840 39 H 6.179637 5.875503 4.633399 2.675656 3.403791 40 H 3.777271 4.022343 2.685850 4.594619 2.150442 41 H 4.905385 7.146768 6.288543 9.751881 6.912502 42 H 7.650975 10.058723 9.631163 13.907534 10.615004 43 H 6.516479 8.769537 8.653840 13.590475 9.854895 44 H 3.359469 5.097880 4.953249 9.791497 6.061273 45 H 2.575757 3.926616 3.505859 8.032536 4.421632 46 H 2.771998 4.808309 4.204385 8.591983 5.104576 47 H 2.697884 4.501971 4.416668 9.466638 5.610882 48 H 3.440266 5.717020 5.413288 10.251241 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413842 2.788735 2.407919 1.386168 0.000000 26 C 8.008377 9.046002 9.003609 7.910632 6.707490 27 C 8.683869 9.587467 9.346247 8.140957 7.064473 28 C 10.067088 10.970993 10.707353 9.482121 8.429798 29 C 10.820960 11.824532 11.687964 10.518366 9.384626 30 C 10.294406 11.398308 11.424175 10.348655 9.125602 31 C 8.937426 10.065570 10.151217 9.126056 7.870810 32 H 7.926455 8.358603 8.084691 7.338343 6.851637 33 H 9.043237 9.999694 10.059154 9.171700 8.125480 34 H 5.098523 5.984125 5.823891 4.714522 3.533808 35 H 6.793270 8.061612 8.386631 7.535243 6.162734 36 H 2.942352 4.261477 5.271871 5.280243 4.280313 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083896 2.156817 3.407376 3.872602 39 H 3.872391 3.407504 2.156281 1.083985 2.147816 40 H 3.395018 3.872290 3.391186 2.142871 1.083571 41 H 8.245484 9.034179 8.660978 7.402975 6.428272 42 H 11.899084 12.891578 12.727153 11.537995 10.426078 43 H 11.020429 12.176493 12.285889 11.256875 10.001136 44 H 6.998499 8.151145 8.472251 7.719725 6.495229 45 H 5.339977 6.428715 6.725886 6.025079 4.851153 46 H 6.463408 7.450196 7.320498 6.160240 4.928946 47 H 6.816530 7.973388 8.115805 7.142590 5.826644 48 H 7.844926 8.947018 8.939312 7.825655 6.543507 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508175 6.292216 7.062062 7.112972 33 H 3.039441 3.519015 3.894009 3.885962 3.446260 34 H 3.197161 3.608522 4.993064 5.876728 5.635444 35 H 2.757149 4.038906 4.997529 5.053982 4.097902 36 H 7.296653 8.317845 9.606331 10.030242 9.206811 37 H 8.305374 9.121413 10.490002 11.129291 10.478453 38 H 10.017190 10.603378 11.987687 12.810997 12.339060 39 H 8.138877 8.185039 9.473530 10.602756 10.574508 40 H 5.903052 6.145378 7.489162 8.493093 8.325124 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748598 3.987463 4.922244 4.980814 4.053167 45 H 3.461188 4.469654 5.690322 6.120454 5.429141 46 H 3.332310 3.678815 4.772534 5.478589 5.250840 47 H 4.011285 4.743915 5.668843 5.992911 5.429115 48 H 2.669413 3.206008 3.958359 4.274026 3.879761 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987645 4.161770 0.000000 34 H 4.435531 4.999067 4.917491 0.000000 35 H 2.822260 7.126007 4.727872 3.497594 0.000000 36 H 7.843299 8.811891 8.542825 5.245353 5.211420 37 H 9.099609 8.383411 9.217236 5.628660 6.805511 38 H 10.991841 9.103729 10.832856 7.004685 8.928713 39 H 9.428023 7.388028 9.449286 5.000123 8.073205 40 H 7.128101 6.501682 7.550382 2.758963 5.623680 41 H 3.366856 5.163947 4.095501 3.167663 4.521616 42 H 3.386797 7.822867 4.648093 6.929940 6.061533 43 H 2.135387 7.906586 3.970801 6.557122 4.570432 44 H 2.817149 5.159665 2.705663 3.630509 2.567504 45 H 4.112117 4.598776 3.800784 2.535814 3.068470 46 H 4.260274 7.381402 6.168684 2.655966 3.061227 47 H 4.435390 8.581589 6.759704 3.899533 2.514260 48 H 3.079923 7.835953 5.637727 3.749935 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336686 0.000000 38 H 4.727122 2.458310 0.000000 39 H 6.290732 4.956590 4.301983 0.000000 40 H 4.746275 4.297257 4.956165 2.472960 0.000000 41 H 8.222496 8.794617 10.072387 7.344519 5.464476 42 H 11.094232 12.212387 13.882495 11.581768 9.514909 43 H 9.715158 11.120607 13.085374 11.535272 9.242361 44 H 5.988218 7.000947 8.947584 8.244570 6.076726 45 H 4.832396 5.444027 7.240914 6.600381 4.560017 46 H 5.819328 6.901120 8.477542 6.381351 4.040928 47 H 5.394074 7.007694 8.907846 7.553422 5.155229 48 H 6.714883 8.126432 9.937833 8.087023 5.700773 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469881 5.977590 4.533242 0.000000 45 H 4.538864 7.175530 6.084895 1.772509 0.000000 46 H 3.518105 6.438957 6.085570 4.762008 4.407705 47 H 4.912439 6.912944 6.010027 4.911742 4.850899 48 H 3.563385 5.175729 4.578565 4.426066 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415777451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991241338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000013 0.000003 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1364 256. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000098 0.000001146 0.000000894 2 9 0.000000529 0.000001508 0.000000912 3 9 -0.000001180 0.000000121 -0.000000310 4 8 -0.000000503 -0.000000409 -0.000000214 5 7 0.000000508 -0.000000662 0.000000543 6 7 0.000000831 -0.000000486 -0.000001020 7 7 0.000002490 -0.000000883 0.000000710 8 7 -0.000000127 -0.000000011 0.000000334 9 7 -0.000000804 -0.000002541 -0.000002376 10 6 0.000002217 -0.000001173 0.000000043 11 6 0.000000519 -0.000000929 0.000000370 12 6 0.000000890 0.000000832 0.000000380 13 6 0.000000293 0.000000346 0.000000509 14 6 -0.000000036 0.000000888 0.000000147 15 6 -0.000001255 0.000001238 0.000000027 16 6 -0.000000363 0.000001349 0.000000434 17 6 0.000000385 0.000000685 0.000000113 18 6 -0.000000221 0.000000007 0.000000766 19 6 0.000000705 -0.000002626 -0.000000650 20 6 0.000000009 -0.000000353 -0.000000324 21 6 0.000000411 -0.000000880 -0.000000688 22 6 -0.000000257 -0.000001143 -0.000000679 23 6 -0.000000496 -0.000001807 -0.000001251 24 6 -0.000000636 -0.000001497 -0.000001881 25 6 -0.000000512 -0.000000874 -0.000000406 26 6 -0.000000128 0.000000732 0.000000441 27 6 -0.000000664 0.000000158 0.000000111 28 6 -0.000000373 0.000000189 -0.000000306 29 6 -0.000000544 0.000001135 0.000000289 30 6 -0.000000276 0.000001580 0.000000947 31 6 -0.000000027 0.000001219 0.000000857 32 1 0.000001764 -0.000001849 -0.000000331 33 1 0.000001181 0.000000240 0.000000527 34 1 -0.000000512 -0.000000074 -0.000000553 35 1 -0.000000234 0.000001371 0.000000780 36 1 0.000000236 0.000000745 0.000000454 37 1 0.000000748 -0.000000366 0.000000198 38 1 0.000000461 -0.000001448 -0.000000403 39 1 -0.000000647 -0.000001993 -0.000001496 40 1 -0.000000616 -0.000000891 -0.000000675 41 1 -0.000000803 -0.000000203 -0.000000484 42 1 -0.000000615 0.000001115 0.000000295 43 1 0.000000000 0.000001868 0.000001037 44 1 0.000001044 0.000000579 0.000001173 45 1 0.000000907 0.000000103 0.000000318 46 1 -0.000001464 0.000000825 -0.000000085 47 1 -0.000001382 0.000001709 0.000000388 48 1 -0.000001357 0.000001411 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000000938 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 0.000001255 RMS 0.000000206 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -1.01D-10 DEPred=-7.67D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 1 Eigenvalues --- 0.00001 0.00158 0.00245 0.00306 0.00594 Eigenvalues --- 0.00751 0.00870 0.00970 0.01179 0.01510 Eigenvalues --- 0.01702 0.01757 0.01828 0.01960 0.02032 Eigenvalues --- 0.02050 0.02097 0.02116 0.02140 0.02157 Eigenvalues --- 0.02193 0.02205 0.02221 0.02242 0.02268 Eigenvalues --- 0.02304 0.02351 0.02399 0.02503 0.02674 Eigenvalues --- 0.03080 0.03180 0.03471 0.04230 0.04416 Eigenvalues --- 0.04753 0.04818 0.05152 0.05357 0.05503 Eigenvalues --- 0.05679 0.05939 0.06016 0.06798 0.07250 Eigenvalues --- 0.07594 0.07833 0.08693 0.08871 0.10710 Eigenvalues --- 0.11957 0.13283 0.13774 0.14249 0.14903 Eigenvalues --- 0.15018 0.15277 0.15580 0.15714 0.15861 Eigenvalues --- 0.15908 0.15965 0.16028 0.16236 0.16576 Eigenvalues --- 0.17362 0.17855 0.18970 0.19384 0.20256 Eigenvalues --- 0.20834 0.21291 0.21672 0.21919 0.22414 Eigenvalues --- 0.22808 0.23129 0.23558 0.24056 0.24544 Eigenvalues --- 0.24772 0.24978 0.25110 0.25762 0.27216 Eigenvalues --- 0.27817 0.28722 0.29169 0.29649 0.30439 Eigenvalues --- 0.31104 0.32491 0.33540 0.34046 0.34228 Eigenvalues --- 0.34459 0.34713 0.34938 0.35151 0.35300 Eigenvalues --- 0.35385 0.35462 0.35528 0.35585 0.35603 Eigenvalues --- 0.35734 0.36033 0.36247 0.36502 0.36714 Eigenvalues --- 0.37881 0.39460 0.39626 0.40569 0.41050 Eigenvalues --- 0.41449 0.42585 0.42904 0.43382 0.45498 Eigenvalues --- 0.45845 0.46140 0.46678 0.47212 0.47598 Eigenvalues --- 0.47897 0.48755 0.49653 0.49775 0.50703 Eigenvalues --- 0.51430 0.52240 0.53454 0.54682 0.59029 Eigenvalues --- 0.59922 0.65216 1.26032 Eigenvalue 1 is 1.37D-05 Eigenvector: D76 D75 D74 D73 D32 1 -0.27906 -0.26347 -0.21516 -0.19957 -0.19815 D18 D38 D35 D93 D19 1 -0.18585 -0.18580 -0.17725 0.17643 -0.15485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-2.25128434D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08387 0.24463 0.01593 0.09382 0.56176 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 -0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 -0.00001 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00001 0.00001 0.00001 3.14087 D94 0.00208 0.00000 0.00000 0.00000 0.00001 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 -0.00001 0.00000 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value 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 0.000014 0.000004 NO Predicted change in Energy=-3.259677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926238 6.673692 2 9 0 -2.014835 10.809366 2.836359 3 9 0 2.403548 9.481219 -0.007316 4 8 0 1.073323 8.394740 4.462046 5 7 0 1.118730 11.163828 5.087799 6 7 0 2.143231 10.900668 5.930150 7 7 0 2.713911 12.533203 4.472637 8 7 0 -0.509840 7.358279 6.485079 9 7 0 3.787405 4.284644 11.983379 10 6 0 3.070926 11.746344 5.522167 11 6 0 1.479649 12.132290 4.227394 12 6 0 -0.105595 10.394861 5.142200 13 6 0 -0.065295 9.168647 4.189080 14 6 0 -1.364275 8.316389 4.369068 15 6 0 -1.369615 7.100456 3.431412 16 6 0 -1.497272 7.857339 5.797626 17 6 0 -2.208358 7.236631 8.038627 18 6 0 -0.889754 7.008707 7.764422 19 6 0 2.997214 4.747625 11.271978 20 6 0 0.110847 6.432130 8.681618 21 6 0 -0.107485 6.402868 10.064229 22 6 0 0.833225 5.848439 10.917193 23 6 0 2.017880 5.319985 10.391896 24 6 0 2.251850 5.352247 9.013041 25 6 0 1.301855 5.905484 8.168708 26 6 0 0.057829 9.654019 2.747342 27 6 0 1.183258 9.331008 1.991459 28 6 0 1.306132 9.807514 0.696390 29 6 0 0.343031 10.607139 0.103588 30 6 0 -0.785391 10.935818 0.846440 31 6 0 -0.906451 10.458287 2.140035 32 1 0 4.037448 11.801961 6.002475 33 1 0 0.820449 12.508978 3.458582 34 1 0 0.916330 7.957452 5.317647 35 1 0 -2.220435 8.952053 4.132481 36 1 0 -2.756606 7.023058 8.943969 37 1 0 -1.010535 6.831360 10.484949 38 1 0 0.658944 5.831148 11.986847 39 1 0 3.171064 4.943633 8.609180 40 1 0 1.477154 5.927228 7.099632 41 1 0 1.959024 8.713483 2.423635 42 1 0 0.474322 10.962670 -0.911106 43 1 0 -1.570790 11.558102 0.434473 44 1 0 -0.944900 11.045779 4.894980 45 1 0 -0.214879 10.059250 6.173891 46 1 0 -0.487708 6.482563 3.612505 47 1 0 -2.263832 6.495552 3.598425 48 1 0 -1.362000 7.422326 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898222 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651716 4.243819 4.788020 0.000000 5 N 5.467715 3.874772 5.517439 2.839275 0.000000 6 N 5.980939 5.183569 6.110327 3.095110 1.352187 7 N 7.656842 5.292453 5.429632 4.451800 2.190482 8 N 2.553376 5.242916 7.426028 2.770075 4.368848 9 N 9.349629 12.645392 13.141393 8.990526 10.099208 10 C 7.258057 5.827217 6.012601 4.043207 2.083043 11 C 6.608457 3.987045 5.080800 3.766888 1.344796 12 C 4.095293 3.022236 5.800694 2.419286 1.446805 13 C 4.035222 2.884878 4.878793 1.403529 2.488044 14 C 2.848384 2.997892 5.891185 2.440629 3.845751 15 C 3.718430 3.811352 5.632907 2.950478 5.044450 16 C 1.733991 4.213245 7.179883 2.946273 4.275534 17 C 1.718385 6.313912 9.541753 4.990248 5.932940 18 C 2.539956 6.324287 8.795400 4.084169 5.335105 19 C 8.192655 11.533646 12.246706 7.961028 9.107163 20 C 3.986522 7.605641 9.489521 4.752156 6.026635 21 C 4.705035 8.677402 10.826705 6.061873 6.995370 22 C 6.079276 9.900612 11.619290 6.943358 7.894094 23 C 6.761466 10.172622 11.207508 6.746067 7.943073 24 C 6.292607 9.280956 9.921606 5.599753 7.103939 25 C 4.975590 7.967586 8.991494 4.470789 6.097189 26 C 5.263408 2.374592 3.622209 2.357376 2.980399 27 C 6.428859 3.623147 2.346651 2.644331 3.598711 28 C 7.598820 4.075782 1.343872 4.028684 4.599911 29 C 7.840697 3.615033 2.350686 4.942085 5.074838 30 C 6.919824 2.342499 3.607504 4.794216 4.654761 31 C 5.595999 1.355226 4.064710 3.683676 3.645334 32 H 8.055196 6.902149 6.646281 4.771594 3.124541 33 H 6.773027 3.363730 4.866824 4.242386 2.133717 34 H 4.137099 4.783506 5.734886 0.973612 3.220969 35 H 2.847016 2.274162 6.228897 3.356792 4.117598 36 H 2.454658 7.224212 10.620510 6.052891 6.858152 37 H 4.432946 8.679521 11.347481 6.562162 7.241082 38 H 6.778575 10.754682 12.658065 7.960298 8.731881 39 H 7.115233 9.727580 9.768458 5.788728 7.436600 40 H 4.914431 7.362388 7.999861 3.634357 5.621203 41 H 6.572388 4.511610 2.587767 2.245259 3.715919 42 H 8.874970 4.501433 2.594888 5.985302 6.036770 43 H 7.357879 2.554768 4.505993 5.763639 5.389102 44 H 4.133563 2.332075 6.139418 3.359861 2.075978 45 H 3.537294 3.865441 6.737774 2.713019 2.044065 46 H 4.210345 4.653573 5.518551 2.610547 5.164434 47 H 3.469076 4.387680 6.610599 3.935652 5.954223 48 H 4.613159 3.478443 4.914700 3.343574 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460409 6.420462 0.000000 9 N 9.116834 11.207246 7.625276 0.000000 10 C 1.319937 1.359457 5.744927 9.896340 0.000000 11 C 2.203772 1.320711 5.643260 11.272381 2.087476 12 C 2.435965 3.601449 3.344782 9.964534 3.472919 13 C 3.302849 4.373171 2.957476 9.972355 4.272883 14 C 4.627966 5.867184 2.474982 10.038551 5.724093 15 C 5.746772 6.875614 3.182856 10.375923 6.758249 16 C 4.746859 6.430657 1.302565 8.885690 6.005719 17 C 6.066892 8.062177 2.305054 7.760442 7.385182 18 C 5.264115 7.371723 1.379584 6.862648 6.569618 19 C 8.192945 10.340528 6.483004 1.159674 9.058025 20 C 5.627522 7.855862 2.463288 5.387986 6.854565 21 C 6.510495 8.763971 3.726260 4.831167 7.699698 22 C 7.218846 9.473931 4.871044 3.508473 8.300536 23 C 7.146112 9.356955 5.080082 2.595374 8.131497 24 C 6.348306 8.508519 4.247550 3.510073 7.330863 25 C 5.538133 7.718905 2.868354 4.832887 6.652024 26 C 4.004161 4.280317 4.423047 11.315666 4.599591 27 C 4.347260 4.330496 5.191422 11.492860 4.675793 28 C 5.411835 4.865311 6.542586 12.808392 5.491965 29 C 6.105383 5.330983 7.211512 13.891259 6.172537 30 C 5.867041 5.286403 6.683485 13.754272 6.114782 31 C 4.884796 4.780516 5.352266 12.531463 5.377494 32 H 2.098956 2.151016 6.376287 9.609567 1.080719 33 H 3.231882 2.148044 6.120380 12.211251 3.147164 34 H 3.246993 4.988270 1.938005 8.134160 4.363463 35 H 5.105908 6.106399 3.316771 10.932312 6.143109 36 H 6.937389 8.959970 3.347607 7.717578 8.244894 37 H 6.873987 9.084625 4.065378 5.634827 8.089783 38 H 8.036587 10.276370 5.828176 3.489836 9.088415 39 H 6.612103 8.655723 4.887880 3.492759 7.471047 40 H 5.152325 7.215925 2.524624 5.646797 6.236234 41 H 4.136829 4.399832 4.942388 10.693283 4.476100 42 H 7.042150 6.038793 8.286360 14.894304 6.981655 43 H 6.665481 5.967935 7.441368 14.662560 6.889528 44 H 3.260243 3.972115 4.039226 10.879019 4.124441 45 H 2.515567 4.194344 2.734791 9.116715 3.750673 46 H 5.640298 6.899306 3.003173 9.652925 6.634611 47 H 6.653134 7.873716 3.486196 10.574168 7.728599 48 H 6.077399 6.861579 4.185590 11.333108 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761205 2.549912 1.563998 0.000000 15 C 5.837058 3.921434 2.559829 1.535487 0.000000 16 C 5.440853 2.967383 2.521409 1.506384 2.487596 17 C 7.217643 4.773397 4.810865 3.917144 4.684919 18 C 6.661511 4.353962 4.257715 3.669281 4.360465 19 C 10.318063 8.893418 8.893359 8.911163 9.277903 20 C 7.362442 5.317666 5.263312 4.931988 5.495734 21 C 8.331501 6.337380 6.493742 6.138073 6.787773 22 C 9.200982 7.409581 7.556364 7.334693 7.902972 23 C 9.203166 7.604132 7.591228 7.529401 7.943144 24 C 8.334728 6.780038 6.573026 6.590067 6.879376 25 C 7.371477 5.594209 5.324919 5.230485 5.568364 26 C 3.217756 2.512151 1.526222 2.538037 3.004369 27 C 3.596447 3.566524 2.532742 3.629380 3.683203 28 C 4.231156 4.701401 3.806290 4.779445 4.687017 29 C 4.541340 5.062997 4.350544 5.133883 5.128781 30 C 4.241793 4.382729 3.848984 4.427802 4.661910 31 C 3.585084 3.107794 2.563065 3.125047 3.627286 32 H 3.130872 4.459239 5.201466 6.632936 7.612545 33 H 1.080514 2.856854 3.532135 4.814541 5.835171 34 H 4.351465 2.648788 1.924641 2.495957 3.085105 35 H 4.879912 2.752049 2.166736 1.092269 2.154949 36 H 8.142247 5.731523 5.869896 4.953888 5.684893 37 H 8.570756 6.485555 6.781914 6.303526 7.067796 38 H 10.029310 8.262033 8.512849 8.264405 8.883786 39 H 8.587066 7.243779 6.918240 7.065644 7.216573 40 H 6.837584 5.128000 4.621392 4.608448 4.789196 41 H 3.895072 3.805297 2.724305 3.871268 3.833707 42 H 5.364968 6.107473 5.433378 6.185748 6.097070 43 H 4.901135 5.065828 4.698200 5.102194 5.375195 44 H 2.739455 1.090524 2.189892 2.811055 4.229419 45 H 3.310253 1.090397 2.180602 2.759721 4.196316 46 H 6.013983 4.218063 2.779553 2.168796 1.091947 47 H 6.795739 4.716549 3.511107 2.172220 1.092441 48 H 5.800290 4.242880 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614203 5.702979 0.000000 20 C 3.596481 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035109 2.503617 3.719898 1.400049 22 C 5.973011 4.411853 3.775559 2.453673 2.420810 23 C 6.316786 5.203124 4.267288 1.435700 2.792614 24 C 5.538076 4.939012 3.764649 2.454370 2.420719 25 C 4.155343 3.756390 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750363 10.265579 6.752704 27 C 4.883016 7.242770 6.558777 10.508371 7.369654 28 C 6.138800 8.536365 7.912794 11.845053 8.751331 29 C 6.585604 8.990815 8.553177 12.888426 9.542915 30 C 5.873504 8.211966 7.955600 12.700145 9.081656 31 C 4.526805 6.845978 6.598000 11.456118 7.748364 32 H 6.799641 7.999891 7.096270 8.866420 7.171547 33 H 5.699184 7.612367 7.191524 11.226133 8.044360 34 H 2.462900 4.205590 3.185712 7.077225 3.780438 35 H 2.119923 4.266239 4.328776 9.791501 5.699082 36 H 3.490189 1.079737 2.208320 6.610875 2.939441 37 H 4.822919 2.753818 2.728976 4.585130 2.160760 38 H 6.860115 5.077917 4.649085 2.674429 3.403840 39 H 6.179634 5.875504 4.633399 2.675656 3.403792 40 H 3.777269 4.022344 2.685851 4.594618 2.150443 41 H 4.905383 7.146769 6.288545 9.751874 6.912503 42 H 7.650970 10.058721 9.631163 13.907527 10.615002 43 H 6.516476 8.769536 8.653840 13.590466 9.854892 44 H 3.359469 5.097887 4.953250 9.791481 6.061270 45 H 2.575755 3.926624 3.505860 8.032520 4.421628 46 H 2.772000 4.808306 4.204388 8.591985 5.104578 47 H 2.697881 4.501963 4.416667 9.466639 5.610880 48 H 3.440267 5.717018 5.413290 10.251242 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008380 9.046002 9.003603 7.910623 6.707482 27 C 8.683872 9.587468 9.346242 8.140948 7.064466 28 C 10.067091 10.970995 10.707350 9.482113 8.429791 29 C 10.820963 11.824533 11.687960 10.518357 9.384618 30 C 10.294408 11.398308 11.424170 10.348646 9.125594 31 C 8.937428 10.065569 10.151210 9.126046 7.870802 32 H 7.926444 8.358584 8.084657 7.338302 6.851604 33 H 9.043241 9.999691 10.059140 9.171680 8.125464 34 H 5.098526 5.984126 5.823886 4.714514 3.533801 35 H 6.793271 8.061612 8.386627 7.535237 6.162730 36 H 2.942357 4.261483 5.271876 5.280247 4.280316 37 H 1.084486 2.133639 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142869 1.083571 41 H 8.245489 9.034182 8.660975 7.402967 6.428265 42 H 11.899087 12.891580 12.727149 11.537987 10.426071 43 H 11.020431 12.176492 12.285883 11.256866 10.001128 44 H 6.998501 8.151143 8.472241 7.719711 6.495216 45 H 5.339980 6.428714 6.725876 6.025064 4.851138 46 H 6.463409 7.450197 7.320499 6.160241 4.928948 47 H 6.816527 7.973386 8.115804 7.142590 5.826644 48 H 7.844927 8.947019 8.939312 7.825655 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571976 5.508199 6.292252 7.062095 7.112993 33 H 3.039448 3.519030 3.894034 3.885989 3.446279 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757146 4.038899 4.997520 5.053973 4.097895 36 H 7.296656 8.317845 9.606331 10.030240 9.206810 37 H 8.305382 9.121422 10.490011 11.129300 10.478460 38 H 10.017192 10.603382 11.987692 12.811001 12.339062 39 H 8.138864 8.185026 9.473518 10.602743 10.574495 40 H 5.903040 6.145366 7.489150 8.493082 8.325113 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987472 4.922256 4.980824 4.053174 45 H 3.461188 4.469660 5.690331 6.120460 5.429143 46 H 3.332304 3.678798 4.772514 5.478572 5.250830 47 H 4.011280 4.743899 5.668823 5.992894 5.429105 48 H 2.669408 3.205990 3.958337 4.274006 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416077 0.000000 33 H 2.987655 4.161772 0.000000 34 H 4.435530 4.999061 4.917489 0.000000 35 H 2.822257 7.126005 4.727878 3.497592 0.000000 36 H 7.843302 8.811894 8.542839 5.245356 5.211422 37 H 9.099617 8.383411 9.217249 5.628667 6.805516 38 H 10.991842 9.103714 10.832857 7.004687 8.928714 39 H 9.428010 7.387976 9.449258 5.000111 8.073198 40 H 7.128090 6.501642 7.550360 2.758950 5.623675 41 H 3.366856 5.163975 4.095516 3.167665 4.521610 42 H 3.386798 7.822907 4.648123 6.929940 6.061523 43 H 2.135388 7.906607 3.970822 6.557121 4.570426 44 H 2.817152 5.159665 2.705669 3.630508 2.567506 45 H 4.112116 4.598773 3.800786 2.535811 3.068468 46 H 4.260269 7.381394 6.168682 2.655961 3.061225 47 H 4.435386 8.581583 6.759707 3.899527 2.514259 48 H 3.079919 7.835953 5.637730 3.749934 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727128 2.458308 0.000000 39 H 6.290737 4.956591 4.301984 0.000000 40 H 4.746278 4.297258 4.956165 2.472958 0.000000 41 H 8.222497 8.794627 10.072393 7.344506 5.464464 42 H 11.094230 12.212395 13.882500 11.581755 9.514897 43 H 9.715158 11.120613 13.085376 11.535259 9.242351 44 H 5.988228 7.000956 8.947585 8.244551 6.076710 45 H 4.832408 5.444039 7.240916 6.600361 4.559998 46 H 5.819324 6.901122 8.477544 6.381353 4.040932 47 H 5.394063 7.007691 8.907843 7.553423 5.155232 48 H 6.714878 8.126435 9.937834 8.087024 5.700775 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977603 4.533248 0.000000 45 H 4.538873 7.175538 6.084897 1.772508 0.000000 46 H 3.518084 6.438938 6.085561 4.762007 4.407700 47 H 4.912420 6.912923 6.010018 4.911741 4.850894 48 H 3.563367 5.175706 4.578554 4.426066 4.754454 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414731387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990195553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000006 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2310 221. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2909 1510. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000063 0.000001388 0.000000562 2 9 0.000000260 0.000001607 0.000001056 3 9 -0.000000903 0.000000095 -0.000000437 4 8 -0.000000208 -0.000000218 0.000000031 5 7 0.000001377 -0.000000449 0.000000057 6 7 0.000001525 -0.000001013 0.000000110 7 7 0.000001523 -0.000001088 0.000000105 8 7 -0.000000466 0.000000184 -0.000000018 9 7 0.000000266 -0.000003106 -0.000001534 10 6 0.000001397 -0.000001172 -0.000000089 11 6 0.000001375 -0.000000138 0.000000638 12 6 0.000000746 0.000000443 0.000000471 13 6 -0.000000346 0.000000499 0.000000303 14 6 -0.000000552 0.000000830 0.000000511 15 6 -0.000001309 0.000001222 0.000000175 16 6 0.000000098 0.000000937 0.000000436 17 6 0.000000074 0.000000804 0.000000622 18 6 0.000000073 0.000000100 -0.000000322 19 6 -0.000001010 -0.000002267 -0.000001723 20 6 -0.000000038 -0.000000631 -0.000000162 21 6 0.000000337 -0.000000548 -0.000000093 22 6 0.000000421 -0.000001297 -0.000000696 23 6 0.000000151 -0.000001620 -0.000001324 24 6 -0.000000628 -0.000001530 -0.000000826 25 6 -0.000000394 -0.000001192 -0.000000773 26 6 -0.000000092 0.000000587 0.000000180 27 6 -0.000000478 0.000000266 -0.000000245 28 6 -0.000000898 0.000000532 0.000000185 29 6 -0.000000505 0.000000992 0.000000389 30 6 -0.000000019 0.000001378 0.000000599 31 6 -0.000000058 0.000001240 0.000000756 32 1 0.000001632 -0.000001893 -0.000000493 33 1 0.000001335 0.000000120 0.000000526 34 1 -0.000000299 -0.000000138 -0.000000415 35 1 -0.000000267 0.000001516 0.000000782 36 1 0.000000338 0.000000787 0.000000595 37 1 0.000000561 -0.000000285 -0.000000025 38 1 0.000000528 -0.000001377 -0.000000658 39 1 -0.000000902 -0.000001951 -0.000001459 40 1 -0.000000850 -0.000000853 -0.000000827 41 1 -0.000000718 -0.000000145 -0.000000367 42 1 -0.000000601 0.000001191 0.000000516 43 1 0.000000055 0.000001873 0.000001146 44 1 0.000000836 0.000000644 0.000000829 45 1 0.000000958 0.000000084 0.000000568 46 1 -0.000001449 0.000000720 -0.000000182 47 1 -0.000001460 0.000001562 0.000000285 48 1 -0.000001351 0.000001308 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000907 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 0.000000141 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.30D-10 DEPred=-3.26D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 0 Eigenvalues --- 0.00000 0.00061 0.00180 0.00205 0.00291 Eigenvalues --- 0.00693 0.00760 0.01008 0.01181 0.01336 Eigenvalues --- 0.01668 0.01770 0.01921 0.01957 0.01978 Eigenvalues --- 0.02030 0.02097 0.02124 0.02143 0.02178 Eigenvalues --- 0.02191 0.02210 0.02219 0.02247 0.02277 Eigenvalues --- 0.02320 0.02363 0.02427 0.02513 0.02643 Eigenvalues --- 0.02911 0.03235 0.03420 0.03712 0.04193 Eigenvalues --- 0.04344 0.04569 0.04905 0.05200 0.05390 Eigenvalues --- 0.05564 0.05643 0.06247 0.06384 0.06925 Eigenvalues --- 0.07302 0.08017 0.08987 0.09469 0.11599 Eigenvalues --- 0.12029 0.12870 0.14152 0.14317 0.14835 Eigenvalues --- 0.14953 0.15273 0.15370 0.15717 0.15771 Eigenvalues --- 0.15855 0.15951 0.16011 0.16130 0.16879 Eigenvalues --- 0.17897 0.18108 0.18422 0.19175 0.20112 Eigenvalues --- 0.20956 0.21290 0.21820 0.21910 0.22582 Eigenvalues --- 0.22898 0.23240 0.23430 0.23930 0.24498 Eigenvalues --- 0.24818 0.25055 0.25228 0.26549 0.26963 Eigenvalues --- 0.27840 0.28266 0.29153 0.29865 0.30694 Eigenvalues --- 0.31594 0.32404 0.33218 0.33644 0.34293 Eigenvalues --- 0.34346 0.34629 0.34886 0.35033 0.35243 Eigenvalues --- 0.35304 0.35362 0.35408 0.35594 0.35634 Eigenvalues --- 0.35749 0.35948 0.36086 0.36413 0.37075 Eigenvalues --- 0.37516 0.37577 0.39206 0.40294 0.41056 Eigenvalues --- 0.42013 0.42306 0.42688 0.43803 0.45217 Eigenvalues --- 0.45493 0.46023 0.46384 0.46792 0.47113 Eigenvalues --- 0.47750 0.48324 0.49109 0.49836 0.50626 Eigenvalues --- 0.51004 0.52208 0.52421 0.54884 0.57813 Eigenvalues --- 0.59291 0.63002 1.23667 Eigenvalue 1 is 4.76D-09 Eigenvector: D13 D67 D65 D63 D32 1 0.26435 -0.25858 -0.24932 -0.23727 -0.19343 D38 D31 D37 D30 D5 1 -0.19134 -0.18322 -0.18113 -0.17763 -0.17635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-1.11611523D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24462 0.23965 0.18757 0.01832 0.30985 Iteration 1 RMS(Cart)= 0.00006252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27678 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 0.00000 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 -0.00001 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00001 0.00001 2.60705 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95553 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 0.00001 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 -0.00001 -0.00001 2.78687 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00001 0.00001 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 -0.00002 -0.00002 2.11096 A5 2.25742 0.00000 0.00000 0.00002 0.00002 2.25743 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91446 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92937 0.00000 0.00000 -0.00002 -0.00002 1.92935 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94349 0.00000 0.00000 -0.00001 -0.00001 1.94348 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 -0.00001 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 -0.00002 -0.00002 2.08168 A47 2.20850 0.00000 0.00000 0.00002 0.00002 2.20852 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10647 A52 2.09984 0.00000 0.00000 0.00001 0.00001 2.09985 A53 2.07672 0.00000 0.00000 -0.00001 -0.00001 2.07671 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08482 A65 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13765 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 A85 3.14258 0.00000 0.00000 0.00003 0.00002 3.14260 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.12811 0.00000 0.00000 0.00005 0.00005 3.12815 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00818 D4 -3.11231 0.00000 0.00000 -0.00001 -0.00001 -3.11232 D5 1.24831 0.00000 0.00000 -0.00008 -0.00008 1.24823 D6 -0.86633 0.00000 0.00000 -0.00008 -0.00008 -0.86641 D7 -2.96654 0.00000 0.00000 -0.00007 -0.00007 -2.96661 D8 0.00555 0.00000 0.00000 0.00002 0.00002 0.00557 D9 3.08552 0.00000 0.00000 -0.00005 -0.00005 3.08548 D10 -0.00683 0.00000 0.00000 -0.00003 -0.00003 -0.00686 D11 3.14111 0.00000 0.00000 0.00003 0.00003 3.14114 D12 -3.08008 0.00000 0.00000 0.00005 0.00004 -3.08004 D13 0.06786 0.00000 -0.00001 0.00011 0.00010 0.06796 D14 -1.59133 0.00000 0.00000 0.00007 0.00007 -1.59126 D15 2.55001 0.00000 0.00000 0.00006 0.00005 2.55006 D16 0.50559 0.00000 0.00000 0.00007 0.00006 0.50565 D17 1.47518 0.00000 0.00000 -0.00001 -0.00001 1.47517 D18 -0.66667 0.00000 0.00000 -0.00002 -0.00002 -0.66670 D19 -2.71109 0.00000 0.00000 -0.00001 -0.00001 -2.71110 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13201 0.00000 0.00000 -0.00001 -0.00001 3.13200 D22 -0.00122 0.00000 0.00000 -0.00002 -0.00002 -0.00123 D23 -3.13579 0.00000 0.00000 0.00000 -0.00001 -3.13580 D24 0.00477 0.00000 0.00000 0.00003 0.00002 0.00479 D25 3.13972 0.00000 0.00000 -0.00004 -0.00004 3.13968 D26 -0.00819 0.00000 0.00000 -0.00003 -0.00003 -0.00822 D27 -3.13623 0.00000 0.00000 -0.00006 -0.00006 -3.13629 D28 0.01491 0.00000 0.00000 0.00003 0.00003 0.01494 D29 -3.13695 0.00000 0.00000 0.00001 0.00001 -3.13694 D30 0.94368 0.00000 0.00000 -0.00001 -0.00001 0.94367 D31 3.06663 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-0.00001 -3.13926 D50 2.04196 0.00000 0.00000 0.00002 0.00001 2.04197 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06655 D52 -2.13224 0.00000 0.00000 0.00002 0.00002 -2.13223 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04243 D54 1.00525 0.00000 0.00000 0.00001 0.00001 1.00527 D55 3.10225 0.00000 0.00000 0.00001 0.00001 3.10226 D56 -1.08952 0.00000 0.00000 0.00001 0.00001 -1.08951 D57 -1.13325 0.00000 0.00000 0.00001 0.00001 -1.13324 D58 0.96374 0.00000 0.00000 0.00001 0.00001 0.96375 D59 3.05515 0.00000 0.00000 0.00001 0.00001 3.05517 D60 3.08315 0.00000 0.00000 0.00001 0.00001 3.08317 D61 -1.10304 0.00000 0.00000 0.00001 0.00001 -1.10302 D62 0.98837 0.00000 0.00000 0.00001 0.00001 0.98839 D63 2.36830 0.00000 0.00000 -0.00009 -0.00009 2.36821 D64 -0.78807 0.00000 0.00000 -0.00006 -0.00007 -0.78813 D65 -1.76649 0.00000 0.00000 -0.00010 -0.00010 -1.76659 D66 1.36032 0.00000 0.00000 -0.00007 -0.00007 1.36025 D67 0.30830 0.00000 0.00000 -0.00010 -0.00010 0.30820 D68 -2.84806 0.00000 0.00000 -0.00007 -0.00007 -2.84814 D69 -0.01462 0.00000 0.00000 -0.00001 -0.00001 -0.01463 D70 3.13813 0.00000 0.00000 0.00001 0.00001 3.13814 D71 3.10378 0.00000 0.00000 -0.00001 -0.00001 3.10377 D72 -0.02666 0.00000 0.00000 0.00001 0.00001 -0.02665 D73 2.83221 0.00000 0.00000 0.00003 0.00003 2.83225 D74 -0.30758 0.00000 0.00000 0.00003 0.00003 -0.30756 D75 -0.32104 0.00000 0.00000 0.00001 0.00001 -0.32103 D76 2.82235 0.00000 0.00000 0.00000 0.00000 2.82235 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 -0.00002 -0.00001 -0.02915 D79 -0.01176 0.00000 0.00000 0.00001 0.00001 -0.01176 D80 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D81 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 -0.00001 0.00000 0.00727 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00001 0.00001 -3.11540 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 -0.00003 -0.00002 3.13870 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00692 0.00000 0.00000 -0.00002 -0.00002 0.00691 D92 -3.13084 0.00000 0.00000 0.00001 0.00000 -3.13084 D93 3.14087 0.00000 -0.00001 0.00003 0.00003 3.14089 D94 0.00209 0.00000 0.00000 0.00002 0.00002 0.00211 D95 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00455 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 -0.00001 -0.00001 -3.13565 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 -0.00001 -0.00001 -3.10888 D102 0.02626 0.00000 0.00000 -0.00001 -0.00001 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00001 0.00001 -0.02328 D106 3.10759 0.00000 0.00000 0.00002 0.00001 3.10760 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 -0.00001 0.00000 0.00460 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13510 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00001 0.00001 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 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 0.000307 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.552272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992080 7.926301 6.673689 2 9 0 -2.014847 10.809348 2.836362 3 9 0 2.403543 9.481278 -0.007329 4 8 0 1.073325 8.394736 4.462021 5 7 0 1.118690 11.163819 5.087833 6 7 0 2.143190 10.900586 5.930165 7 7 0 2.713913 12.533164 4.472717 8 7 0 -0.509856 7.358222 6.485064 9 7 0 3.787442 4.284657 11.983313 10 6 0 3.070911 11.746246 5.522213 11 6 0 1.479642 12.132293 4.227453 12 6 0 -0.105627 10.394839 5.142198 13 6 0 -0.065296 9.168638 4.189064 14 6 0 -1.364259 8.316345 4.369037 15 6 0 -1.369534 7.100413 3.431385 16 6 0 -1.497269 7.857310 5.797602 17 6 0 -2.208356 7.236727 8.038645 18 6 0 -0.889767 7.008738 7.764437 19 6 0 2.997224 4.747650 11.271954 20 6 0 0.110833 6.432155 8.681626 21 6 0 -0.107464 6.402935 10.064241 22 6 0 0.833249 5.848499 10.917200 23 6 0 2.017871 5.319992 10.391885 24 6 0 2.251806 5.352202 9.013021 25 6 0 1.301811 5.905451 8.168700 26 6 0 0.057828 9.654028 2.747336 27 6 0 1.183260 9.331037 1.991447 28 6 0 1.306127 9.807551 0.696379 29 6 0 0.343008 10.607165 0.103584 30 6 0 -0.785415 10.935823 0.846441 31 6 0 -0.906462 10.458285 2.140035 32 1 0 4.037436 11.801814 6.002521 33 1 0 0.820441 12.509053 3.458679 34 1 0 0.916360 7.957491 5.317645 35 1 0 -2.220437 8.951973 4.132429 36 1 0 -2.756600 7.023221 8.944004 37 1 0 -1.010481 6.831478 10.484983 38 1 0 0.658998 5.831252 11.986860 39 1 0 3.170998 4.943545 8.609147 40 1 0 1.477091 5.927162 7.099620 41 1 0 1.959037 8.713520 2.423616 42 1 0 0.474289 10.962698 -0.911112 43 1 0 -1.570830 11.558089 0.434476 44 1 0 -0.944930 11.045753 4.894981 45 1 0 -0.214925 10.059210 6.173882 46 1 0 -0.487614 6.482545 3.612508 47 1 0 -2.263739 6.495488 3.598375 48 1 0 -1.361896 7.422283 2.387627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898164 0.000000 3 F 8.727353 5.419643 0.000000 4 O 4.651711 4.243810 4.788021 0.000000 5 N 5.467621 3.874768 5.517470 2.839282 0.000000 6 N 5.980819 5.183553 6.110324 3.095052 1.352190 7 N 7.656749 5.292483 5.429655 4.451767 2.190482 8 N 2.553376 5.242928 7.426064 2.770113 4.368865 9 N 9.349631 12.645349 13.141368 8.990496 10.099146 10 C 7.257942 5.827221 6.012595 4.043140 2.083045 11 C 6.608383 3.987076 5.080832 3.766889 1.344798 12 C 4.095211 3.022221 5.800703 2.419294 1.446802 13 C 4.035198 2.884871 4.878793 1.403527 2.488042 14 C 2.848395 2.997902 5.891178 2.440615 3.845752 15 C 3.718505 3.811388 5.632884 2.950431 5.044437 16 C 1.733997 4.213235 7.179891 2.946278 4.275513 17 C 1.718383 6.313858 9.541767 4.990255 5.932838 18 C 2.539956 6.324267 8.795436 4.084198 5.335054 19 C 8.192657 11.533614 12.246711 7.961018 9.107111 20 C 3.986521 7.605619 9.489553 4.752177 6.026589 21 C 4.705050 8.677374 10.826721 6.061881 6.995292 22 C 6.079292 9.900586 11.619304 6.943363 7.894024 23 C 6.761467 10.172599 11.207529 6.746074 7.943036 24 C 6.292599 9.280942 9.921643 5.599771 7.103939 25 C 4.975579 7.967575 8.991541 4.470818 6.097189 26 C 5.263385 2.374589 3.622209 2.357371 2.980407 27 C 6.428851 3.623145 2.346651 2.644330 3.598731 28 C 7.598809 4.075781 1.343868 4.028685 4.599942 29 C 7.840671 3.615030 2.350687 4.942083 5.074869 30 C 6.919783 2.342496 3.607504 4.794211 4.654783 31 C 5.595959 1.355225 4.064708 3.683668 3.645343 32 H 8.055070 6.902151 6.646262 4.771507 3.124544 33 H 6.772977 3.363798 4.866914 4.242435 2.133718 34 H 4.137116 4.783495 5.734892 0.973609 3.220914 35 H 2.847005 2.274180 6.228880 3.356785 4.117624 36 H 2.454656 7.224143 10.620522 6.052896 6.858023 37 H 4.432983 8.679493 11.347493 6.562171 7.240979 38 H 6.778598 10.754650 12.658069 7.960297 8.731790 39 H 7.115220 9.727573 9.768504 5.788748 7.436628 40 H 4.914414 7.362387 7.999924 3.634402 5.621238 41 H 6.572396 4.511608 2.587766 2.245262 3.715939 42 H 8.874943 4.501431 2.594889 5.985301 6.036807 43 H 7.357826 2.554764 4.505993 5.763634 5.389127 44 H 4.133473 2.332064 6.139422 3.359866 2.075972 45 H 3.537187 3.865419 6.737785 2.713030 2.044062 46 H 4.210417 4.653607 5.518551 2.610493 5.164409 47 H 3.469187 4.387710 6.610565 3.935609 5.954211 48 H 4.613226 3.478493 4.914652 3.343512 5.238655 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460371 6.420456 0.000000 9 N 9.116725 11.207113 7.625242 0.000000 10 C 1.319936 1.359459 5.744887 9.896188 0.000000 11 C 2.203776 1.320711 5.643285 11.272298 2.087480 12 C 2.435950 3.601450 3.344807 9.964495 3.472910 13 C 3.302800 4.373156 2.957509 9.972321 4.272838 14 C 4.627917 5.867179 2.474990 10.038512 5.724051 15 C 5.746690 6.875587 3.182839 10.375855 6.758171 16 C 4.746793 6.430628 1.302566 8.885665 6.005658 17 C 6.066753 8.062060 2.305055 7.760459 7.385042 18 C 5.264015 7.371649 1.379590 6.862639 6.569514 19 C 8.192844 10.340412 6.482979 1.159672 9.057886 20 C 5.627423 7.855778 2.463279 5.387981 6.854453 21 C 6.510368 8.763847 3.726259 4.831173 7.699549 22 C 7.218728 9.473806 4.871039 3.508483 8.300387 23 C 7.146026 9.356863 5.080063 2.595369 8.131380 24 C 6.348257 8.508473 4.247524 3.510052 7.330790 25 C 5.538080 7.718867 2.868329 4.832868 6.651954 26 C 4.004129 4.280322 4.423076 11.315628 4.599564 27 C 4.347234 4.330498 5.191458 11.492828 4.675764 28 C 5.411831 4.865343 6.542620 12.808363 5.491965 29 C 6.105392 5.331040 7.211539 13.891228 6.172561 30 C 5.867045 5.286461 6.683504 13.754234 6.114808 31 C 4.884782 4.780548 5.352286 12.531422 5.377496 32 H 2.098956 2.151020 6.376224 9.609372 1.080719 33 H 3.231884 2.148043 6.120438 12.211191 3.147167 34 H 3.246860 4.988174 1.938062 8.134123 4.363324 35 H 5.105898 6.106434 3.316778 10.932284 6.143112 36 H 6.937228 8.959821 3.347607 7.717617 8.244726 37 H 6.873838 9.084474 4.065395 5.634833 8.089610 38 H 8.036450 10.276217 5.828175 3.489860 9.088242 39 H 6.612085 8.655709 4.887850 3.492726 7.471006 40 H 5.152306 7.215928 2.524593 5.646769 6.236202 41 H 4.136793 4.399811 4.942431 10.693255 4.476047 42 H 7.042170 6.038865 8.286387 14.894274 6.981695 43 H 6.665497 5.968013 7.441381 14.662521 6.889574 44 H 3.260240 3.972132 4.039250 10.878980 4.124450 45 H 2.515555 4.194341 2.734805 9.116682 3.750664 46 H 5.640190 6.899255 3.003145 9.652834 6.634502 47 H 6.653056 7.873692 3.486171 10.574108 7.728525 48 H 6.077318 6.861554 4.185577 11.333030 6.940609 11 12 13 14 15 11 C 0.000000 12 C 2.523605 0.000000 13 C 3.342388 1.553596 0.000000 14 C 4.761226 2.549915 1.564001 0.000000 15 C 5.837067 3.921426 2.559818 1.535484 0.000000 16 C 5.440850 2.967368 2.521413 1.506387 2.487608 17 C 7.217553 4.773316 4.810848 3.917154 4.684981 18 C 6.661469 4.353928 4.257724 3.669294 4.360496 19 C 10.317994 8.893387 8.893340 8.911138 9.277855 20 C 7.362396 5.317638 5.263315 4.931987 5.495734 21 C 8.331419 6.337335 6.493736 6.138080 6.787789 22 C 9.200902 7.409544 7.556356 7.334694 7.902972 23 C 9.203117 7.604113 7.591223 7.529385 7.943109 24 C 8.334719 6.780041 6.573029 6.590042 6.879317 25 C 7.371473 5.594211 5.324930 5.230466 5.568318 26 C 3.217779 2.512147 1.526218 2.538038 3.004369 27 C 3.596470 3.566530 2.532742 3.629378 3.683187 28 C 4.231195 4.701410 3.806291 4.779442 4.687005 29 C 4.541393 5.063002 4.350542 5.133878 5.128779 30 C 4.241847 4.382728 3.848979 4.427799 4.661921 31 C 3.585123 3.107787 2.563058 3.125049 3.627303 32 H 3.130877 4.459227 5.201409 6.632878 7.612440 33 H 1.080512 2.856876 3.532190 4.814610 5.835249 34 H 4.351411 2.648755 1.924636 2.495968 3.085105 35 H 4.879964 2.752075 2.166745 1.092267 2.154941 36 H 8.142127 5.731422 5.869872 4.953899 5.684970 37 H 8.570650 6.485496 6.781909 6.303553 7.067849 38 H 10.029206 8.261984 8.512836 8.264411 8.883798 39 H 8.587085 7.243798 6.918248 7.065612 7.216490 40 H 6.837617 5.128025 4.621414 4.608421 4.789127 41 H 3.895081 3.805306 2.724309 3.871266 3.833679 42 H 5.365029 6.107481 5.433377 6.185742 6.097066 43 H 4.901200 5.065828 4.698195 5.102190 5.375208 44 H 2.739474 1.090520 2.189894 2.811071 4.229434 45 H 3.310259 1.090396 2.180599 2.759712 4.196295 46 H 6.013975 4.218045 2.779544 2.168793 1.091947 47 H 6.795750 4.716543 3.511097 2.172212 1.092439 48 H 5.800301 4.242872 2.824199 2.173784 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.226561 1.365960 0.000000 19 C 7.735566 6.614216 5.702972 0.000000 20 C 3.596478 2.537597 1.474749 4.228310 0.000000 21 C 4.717094 3.035127 2.503616 3.719896 1.400047 22 C 5.973016 4.411872 3.775560 2.453672 2.420811 23 C 6.316774 5.203135 4.267283 1.435698 2.792613 24 C 5.538055 4.939017 3.764645 2.454366 2.420721 25 C 4.155323 3.756392 2.486701 3.720902 1.399622 26 C 3.866606 6.243147 5.750374 10.265560 6.752709 27 C 4.883024 7.242775 6.558805 10.508364 7.369676 28 C 6.138806 8.536368 7.912821 11.845049 8.751354 29 C 6.585603 8.990801 8.553192 12.888417 9.542926 30 C 5.873497 8.211934 7.955599 12.700125 9.081653 31 C 4.526800 6.845945 6.597996 11.456093 7.748357 32 H 6.799563 7.999733 7.096143 8.866239 7.171406 33 H 5.699215 7.612301 7.191511 11.226087 8.044341 34 H 2.462925 4.205614 3.185752 7.077208 3.780462 35 H 2.119919 4.266232 4.328779 9.791483 5.699079 36 H 3.490196 1.079737 2.208315 6.610905 2.939451 37 H 4.822949 2.753852 2.728985 4.585123 2.160763 38 H 6.860125 5.077941 4.649086 2.674431 3.403842 39 H 6.179606 5.875509 4.633397 2.675652 3.403795 40 H 3.777240 4.022344 2.685853 4.594608 2.150448 41 H 4.905398 7.146791 6.288587 9.751874 6.912538 42 H 7.650968 10.058707 9.631178 13.907520 10.615015 43 H 6.516463 8.769491 8.653829 13.590442 9.854881 44 H 3.359459 5.097797 4.953212 9.791448 6.061238 45 H 2.575724 3.926514 3.505803 8.032491 4.421587 46 H 2.772007 4.808371 4.204417 8.591919 5.104571 47 H 2.697895 4.502055 4.416707 9.466598 5.610887 48 H 3.440276 5.717073 5.413318 10.251188 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407730 1.399501 0.000000 24 C 2.788416 2.425801 1.398939 0.000000 25 C 2.413841 2.788735 2.407916 1.386165 0.000000 26 C 8.008373 9.045994 9.003598 7.910629 6.707497 27 C 8.683879 9.587473 9.346252 8.140971 7.064499 28 C 10.067099 10.971001 10.707362 9.482140 8.429827 29 C 10.820960 11.824531 11.687965 10.518375 9.384643 30 C 10.294393 11.398294 11.424162 10.348650 9.125603 31 C 8.937410 10.065552 10.151198 9.126044 7.870805 32 H 7.926264 8.358399 8.084503 7.338194 6.851502 33 H 9.043182 9.999634 10.059115 9.171698 8.125489 34 H 5.098533 5.984126 5.823886 4.714525 3.533830 35 H 6.793280 8.061617 8.386616 7.535216 6.162711 36 H 2.942381 4.261513 5.271899 5.280265 4.280328 37 H 1.084486 2.133635 3.385878 3.872654 3.401380 38 H 2.147266 1.083898 2.156819 3.407382 3.872604 39 H 3.872394 3.407509 2.156286 1.083987 2.147817 40 H 3.395020 3.872291 3.391181 2.142864 1.083571 41 H 8.245507 9.034196 8.660994 7.403001 6.428311 42 H 11.899086 12.891580 12.727157 11.538009 10.426098 43 H 11.020409 12.176473 12.285871 11.256865 10.001130 44 H 6.998454 8.151103 8.472218 7.719708 6.495212 45 H 5.339924 6.428672 6.725855 6.025065 4.851134 46 H 6.463414 7.450183 7.320447 6.160166 4.928891 47 H 6.816562 7.973401 8.115772 7.142524 5.826591 48 H 7.844939 8.947014 8.939273 7.825594 6.543463 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405876 1.385411 0.000000 29 C 2.824752 2.428694 1.385059 0.000000 30 C 2.442838 2.786048 2.381190 1.390393 0.000000 31 C 1.394811 2.379013 2.720872 2.393841 1.384225 32 H 5.571939 5.508155 6.292239 7.062114 7.113016 33 H 3.039533 3.519118 3.894137 3.886102 3.446391 34 H 3.197156 3.608526 4.993069 5.876729 5.635439 35 H 2.757146 4.038891 4.997509 5.053959 4.097885 36 H 7.296633 8.317846 9.606329 10.030218 9.206767 37 H 8.305375 9.121428 10.490016 11.129294 10.478444 38 H 10.017177 10.603378 11.987689 12.810990 12.339040 39 H 8.138876 8.185056 9.473552 10.602770 10.574507 40 H 5.903068 6.145416 7.489202 8.493121 8.325135 41 H 2.145680 1.081631 2.146286 3.402939 3.867574 42 H 3.907723 3.404380 2.147172 1.083164 2.162538 43 H 3.409882 3.868970 3.377848 2.162527 1.083423 44 H 2.748601 3.987475 4.922262 4.980827 4.053172 45 H 3.461183 4.469666 5.690340 6.120463 5.429137 46 H 3.332316 3.678799 4.772522 5.478592 5.250856 47 H 4.011274 4.743876 5.668799 5.992878 5.429103 48 H 2.669399 3.205951 3.958304 4.273994 3.879762 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987752 4.161775 0.000000 34 H 4.435522 4.998899 4.917486 0.000000 35 H 2.822258 7.125996 4.727970 3.497603 0.000000 36 H 7.843257 8.811709 8.542738 5.245377 5.211412 37 H 9.099599 8.383208 9.217162 5.628676 6.805544 38 H 10.991818 9.103503 10.832773 7.004681 8.928725 39 H 9.428014 7.387900 9.449304 5.000125 8.073170 40 H 7.128105 6.501580 7.550426 2.759002 5.623648 41 H 3.366854 5.163900 4.095586 3.167674 4.521604 42 H 3.386799 7.822944 4.648237 6.929943 6.061507 43 H 2.135389 7.906653 3.970934 6.557115 4.570414 44 H 2.817149 5.159675 2.705689 3.630483 2.567551 45 H 4.112104 4.598762 3.800795 2.535778 3.068482 46 H 4.260295 7.381251 6.168749 2.655956 3.061219 47 H 4.435394 8.581482 6.759782 3.899535 2.514241 48 H 3.079940 7.835849 5.637817 3.749920 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336731 0.000000 38 H 4.727164 2.458302 0.000000 39 H 6.290755 4.956593 4.301989 0.000000 40 H 4.746287 4.297264 4.956167 2.472953 0.000000 41 H 8.222518 8.794643 10.072399 7.344546 5.464529 42 H 11.094207 12.212391 13.882490 11.581786 9.514939 43 H 9.715099 11.120590 13.085349 11.535266 9.242364 44 H 5.988113 7.000895 8.947533 8.244564 6.076726 45 H 4.832279 5.443965 7.240863 6.600380 4.560015 46 H 5.819406 6.901163 8.477540 6.381251 4.040850 47 H 5.394179 7.007775 8.907878 7.553326 5.155145 48 H 6.714948 8.126482 9.937840 8.086939 5.700711 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519447 0.000000 44 H 4.469897 5.977608 4.533249 0.000000 45 H 4.538886 7.175545 6.084890 1.772501 0.000000 46 H 3.518069 6.438956 6.085588 4.762010 4.407667 47 H 4.912389 6.912904 6.010017 4.911757 4.850875 48 H 3.563310 5.175693 4.578574 4.426084 4.754434 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774206 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321924 0.0729803 0.0655230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5446005831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5021470085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000030 0.000019 -0.000020 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3662 3660. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000408 0.000003045 -0.000001405 2 9 -0.000000582 0.000001423 0.000001746 3 9 0.000000854 -0.000000598 -0.000001673 4 8 0.000001717 0.000002470 0.000000787 5 7 0.000005781 -0.000004174 0.000000345 6 7 0.000000739 0.000000837 -0.000001296 7 7 0.000003380 -0.000002842 -0.000000727 8 7 -0.000000695 0.000005288 0.000001292 9 7 0.000004082 -0.000004249 0.000003155 10 6 0.000000667 0.000000564 -0.000000575 11 6 -0.000000166 0.000000835 0.000006776 12 6 0.000001704 0.000000464 0.000001372 13 6 -0.000002942 -0.000000510 0.000000616 14 6 -0.000000547 0.000000612 0.000001834 15 6 -0.000000561 0.000000138 0.000000284 16 6 0.000000046 -0.000001752 0.000002458 17 6 -0.000000838 0.000000814 0.000002411 18 6 0.000002494 -0.000001166 -0.000008829 19 6 -0.000003747 -0.000003597 -0.000006084 20 6 0.000001257 -0.000002309 0.000000732 21 6 0.000000502 -0.000000085 0.000002288 22 6 -0.000000726 -0.000000352 -0.000001092 23 6 0.000001540 -0.000000398 -0.000001871 24 6 -0.000000093 -0.000001329 0.000001212 25 6 -0.000001385 -0.000000898 -0.000001884 26 6 0.000001102 0.000000109 -0.000001648 27 6 -0.000000018 0.000000347 -0.000000934 28 6 -0.000004878 0.000002420 0.000002231 29 6 0.000001092 -0.000000341 0.000000313 30 6 0.000000728 0.000000956 -0.000000606 31 6 -0.000001460 0.000002498 0.000000295 32 1 0.000001180 -0.000001723 -0.000001017 33 1 0.000001077 -0.000000507 -0.000001355 34 1 -0.000000429 -0.000002587 0.000000807 35 1 -0.000000916 0.000003284 0.000000477 36 1 0.000000075 0.000000701 0.000000686 37 1 -0.000000146 -0.000000587 -0.000001087 38 1 0.000000699 -0.000001512 -0.000001707 39 1 -0.000001692 -0.000001471 -0.000000959 40 1 -0.000001769 -0.000000719 -0.000000571 41 1 -0.000000805 -0.000000176 -0.000000268 42 1 -0.000000838 0.000001140 0.000001206 43 1 0.000000354 0.000002130 0.000001560 44 1 -0.000001435 0.000001220 -0.000000606 45 1 0.000001199 0.000000201 0.000001098 46 1 -0.000002174 0.000000946 -0.000000533 47 1 -0.000002378 0.000000461 0.000000027 48 1 -0.000001457 0.000000978 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008829 RMS 0.000001994 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 0.000006485 RMS 0.000001134 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.02D-09 DEPred=-3.55D-11 R=-2.88D+01 Trust test=-2.88D+01 RLast= 3.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00000 0.00140 0.00251 0.00339 0.00492 Eigenvalues --- 0.00569 0.00717 0.00836 0.00905 0.01184 Eigenvalues --- 0.01330 0.01533 0.01618 0.01733 0.01829 Eigenvalues --- 0.02003 0.02010 0.02063 0.02107 0.02152 Eigenvalues --- 0.02186 0.02193 0.02215 0.02228 0.02250 Eigenvalues --- 0.02292 0.02310 0.02345 0.02427 0.02497 Eigenvalues --- 0.02604 0.03084 0.03171 0.03285 0.03839 Eigenvalues --- 0.03894 0.04428 0.04954 0.05256 0.05404 Eigenvalues --- 0.05441 0.05587 0.05780 0.06240 0.06692 Eigenvalues --- 0.07358 0.07846 0.08080 0.08396 0.09992 Eigenvalues --- 0.11127 0.11766 0.13605 0.13788 0.14649 Eigenvalues --- 0.14915 0.14985 0.15385 0.15641 0.15824 Eigenvalues --- 0.15880 0.15926 0.15983 0.16025 0.16286 Eigenvalues --- 0.17509 0.18210 0.18871 0.19203 0.19354 Eigenvalues --- 0.20280 0.21112 0.21230 0.21730 0.21956 Eigenvalues --- 0.22420 0.22853 0.23417 0.23729 0.24271 Eigenvalues --- 0.24728 0.24919 0.24975 0.25301 0.26370 Eigenvalues --- 0.27189 0.27816 0.28709 0.29313 0.30060 Eigenvalues --- 0.31274 0.31879 0.32885 0.33466 0.33844 Eigenvalues --- 0.34357 0.34543 0.34660 0.35082 0.35272 Eigenvalues --- 0.35383 0.35417 0.35460 0.35531 0.35635 Eigenvalues --- 0.35656 0.35858 0.36064 0.36338 0.36696 Eigenvalues --- 0.37787 0.38200 0.38588 0.38824 0.40305 Eigenvalues --- 0.41396 0.42063 0.42802 0.43257 0.44571 Eigenvalues --- 0.44984 0.45944 0.46407 0.46947 0.46974 Eigenvalues --- 0.47243 0.48473 0.48621 0.49850 0.49962 Eigenvalues --- 0.51151 0.51508 0.51935 0.54580 0.58415 Eigenvalues --- 0.59271 0.63512 1.24670 Eigenvalue 1 is 8.82D-09 Eigenvector: D75 D76 D73 D74 D65 1 -0.32268 -0.30867 -0.26961 -0.25560 0.20442 D63 D38 D35 D32 D36 1 0.19010 -0.18739 -0.18281 -0.18162 -0.17920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-6.67000852D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01530 0.41207 0.36241 0.19703 0.01319 Iteration 1 RMS(Cart)= 0.00006875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53954 0.00000 0.00001 0.00000 0.00001 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55527 0.00000 0.00000 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 -0.00001 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60705 0.00000 -0.00001 0.00000 -0.00001 2.60704 R15 2.19146 0.00001 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00001 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00001 0.00000 0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 -0.00001 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11096 0.00000 0.00002 0.00000 0.00002 2.11098 A5 2.25743 0.00000 -0.00002 0.00000 -0.00002 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 -0.00001 -0.00001 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91447 0.00000 -0.00001 0.00000 -0.00001 1.91445 A22 1.92935 0.00000 0.00002 0.00000 0.00002 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94348 0.00000 0.00001 0.00000 0.00001 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88972 0.00000 0.00001 0.00000 0.00001 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00001 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98458 0.00000 0.00001 0.00000 0.00001 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08168 0.00000 0.00002 0.00000 0.00002 2.08170 A47 2.20852 0.00000 -0.00002 0.00000 -0.00002 2.20850 A48 2.11362 0.00000 0.00000 0.00000 -0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10647 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07671 0.00000 0.00001 0.00000 0.00001 2.07673 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00001 0.00000 0.00001 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08482 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00001 0.00000 0.00001 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13765 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 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0.00001 -0.00868 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.123032D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992096 7.926211 6.673690 2 9 0 -2.014835 10.809360 2.836351 3 9 0 2.403568 9.481227 -0.007297 4 8 0 1.073321 8.394744 4.462059 5 7 0 1.118731 11.163837 5.087782 6 7 0 2.143242 10.900684 5.930121 7 7 0 2.713890 12.533233 4.472611 8 7 0 -0.509836 7.358284 6.485088 9 7 0 3.787395 4.284615 11.983374 10 6 0 3.070925 11.746371 5.522133 11 6 0 1.479628 12.132311 4.227381 12 6 0 -0.105595 10.394869 5.142201 13 6 0 -0.065295 9.168652 4.189086 14 6 0 -1.364276 8.316395 4.369076 15 6 0 -1.369618 7.100465 3.431416 16 6 0 -1.497270 7.857341 5.797633 17 6 0 -2.208361 7.236605 8.038626 18 6 0 -0.889753 7.008701 7.764426 19 6 0 2.997202 4.747600 11.271979 20 6 0 0.110849 6.432126 8.681623 21 6 0 -0.107473 6.402886 10.064235 22 6 0 0.833233 5.848450 10.917199 23 6 0 2.017875 5.319971 10.391899 24 6 0 2.251837 5.352215 9.013042 25 6 0 1.301845 5.905456 8.168710 26 6 0 0.057834 9.654020 2.747348 27 6 0 1.183269 9.331014 1.991471 28 6 0 1.306147 9.807517 0.696402 29 6 0 0.343043 10.607133 0.103591 30 6 0 -0.785383 10.935809 0.846436 31 6 0 -0.906447 10.458282 2.140034 32 1 0 4.037452 11.801994 6.002428 33 1 0 0.820416 12.508994 3.458576 34 1 0 0.916323 7.957460 5.317661 35 1 0 -2.220436 8.952060 4.132492 36 1 0 -2.756609 7.023018 8.943963 37 1 0 -1.010513 6.831400 10.484955 38 1 0 0.658959 5.831173 11.986854 39 1 0 3.171043 4.943582 8.609179 40 1 0 1.477138 5.927187 7.099632 41 1 0 1.959037 8.713497 2.423653 42 1 0 0.474335 10.962661 -0.911104 43 1 0 -1.570784 11.558086 0.434463 44 1 0 -0.944901 11.045785 4.894985 45 1 0 -0.214866 10.059263 6.173895 46 1 0 -0.487710 6.482571 3.612506 47 1 0 -2.263835 6.495560 3.598431 48 1 0 -1.362007 7.422336 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898240 0.000000 3 F 8.727363 5.419646 0.000000 4 O 4.651715 4.243819 4.788021 0.000000 5 N 5.467744 3.874768 5.517410 2.839272 0.000000 6 N 5.980977 5.183566 6.110284 3.095105 1.352187 7 N 7.656871 5.292440 5.429606 4.451816 2.190483 8 N 2.553375 5.242921 7.426027 2.770069 4.368859 9 N 9.349624 12.645402 13.141383 8.990525 10.099241 10 C 7.258094 5.827209 6.012557 4.043214 2.083043 11 C 6.608481 3.987034 5.080789 3.766903 1.344797 12 C 4.095317 3.022242 5.800687 2.419284 1.446805 13 C 4.035230 2.884878 4.878793 1.403529 2.488038 14 C 2.848384 2.997890 5.891190 2.440627 3.845749 15 C 3.718418 3.811340 5.632913 2.950481 5.044445 16 C 1.733991 4.213250 7.179886 2.946269 4.275543 17 C 1.718385 6.313928 9.541755 4.990246 5.932973 18 C 2.539956 6.324297 8.795398 4.084165 5.335127 19 C 8.192651 11.533658 12.246701 7.961029 9.107198 20 C 3.986521 7.605650 9.489516 4.752151 6.026658 21 C 4.705036 8.677404 10.826692 6.061860 6.995378 22 C 6.079276 9.900617 11.619279 6.943348 7.894109 23 C 6.761463 10.172632 11.207502 6.746067 7.943103 24 C 6.292604 9.280972 9.921607 5.599762 7.103981 25 C 4.975587 7.967602 8.991497 4.470798 6.097230 26 C 5.263417 2.374592 3.622209 2.357377 2.980383 27 C 6.428866 3.623147 2.346651 2.644333 3.598686 28 C 7.598828 4.075781 1.343872 4.028686 4.599886 29 C 7.840708 3.615033 2.350686 4.942086 5.074818 30 C 6.919837 2.342499 3.607504 4.794217 4.654746 31 C 5.596013 1.355226 4.064710 3.683676 3.645322 32 H 8.055236 6.902140 6.646227 4.771599 3.124541 33 H 6.773042 3.363713 4.866829 4.242403 2.133717 34 H 4.137093 4.783505 5.734888 0.973612 3.220973 35 H 2.847018 2.274163 6.228908 3.356792 4.117593 36 H 2.454659 7.224233 10.620513 6.052889 6.858191 37 H 4.432948 8.679515 11.347462 6.562140 7.241075 38 H 6.778576 10.754684 12.658049 7.960285 8.731889 39 H 7.115228 9.727601 9.768465 5.788744 7.436652 40 H 4.914426 7.362408 7.999870 3.634378 5.621255 41 H 6.572394 4.511610 2.587766 2.245261 3.715894 42 H 8.874980 4.501432 2.594890 5.985304 6.036750 43 H 7.357893 2.554768 4.505993 5.763641 5.389091 44 H 4.133587 2.332087 6.139419 3.359860 2.075978 45 H 3.537331 3.865454 6.737764 2.713011 2.044066 46 H 4.210332 4.653561 5.518551 2.610549 5.164431 47 H 3.469055 4.387668 6.610608 3.935653 5.954219 48 H 4.613149 3.478425 4.914713 3.343581 5.238659 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460428 6.420480 0.000000 9 N 9.116879 11.207305 7.625274 0.000000 10 C 1.319938 1.359456 5.744949 9.896402 0.000000 11 C 2.203772 1.320711 5.643274 11.272424 2.087476 12 C 2.435967 3.601450 3.344788 9.964549 3.472921 13 C 3.302844 4.373175 2.957477 9.972360 4.272882 14 C 4.627969 5.867186 2.474985 10.038551 5.724096 15 C 5.746772 6.875616 3.182861 10.375923 6.758252 16 C 4.746875 6.430670 1.302566 8.885688 6.005736 17 C 6.066937 8.062213 2.305053 7.760437 7.385228 18 C 5.264149 7.371753 1.379584 6.862644 6.569655 19 C 8.192993 10.340588 6.483003 1.159674 9.058089 20 C 5.627557 7.855897 2.463288 5.387983 6.854607 21 C 6.510515 8.763989 3.726255 4.831166 7.699724 22 C 7.218874 9.473960 4.871041 3.508473 8.300571 23 C 7.146156 9.357006 5.080081 2.595372 8.131553 24 C 6.348363 8.508586 4.247554 3.510068 7.330934 25 C 5.538188 7.718966 2.868359 4.832882 6.652090 26 C 4.004141 4.280308 4.423048 11.315667 4.599574 27 C 4.347226 4.330480 5.191421 11.492856 4.675763 28 C 5.411799 4.865288 6.542585 12.808387 5.491928 29 C 6.105354 5.330958 7.211513 13.891258 6.172503 30 C 5.867021 5.286381 6.683487 13.754274 6.114757 31 C 4.884781 4.780500 5.352269 12.531467 5.377476 32 H 2.098956 2.151015 6.376311 9.609643 1.080718 33 H 3.231882 2.148045 6.120388 12.211288 3.147165 34 H 3.247000 4.988292 1.937996 8.134161 4.363481 35 H 5.105908 6.106395 3.316772 10.932311 6.143108 36 H 6.937441 8.960013 3.347605 7.717569 8.244947 37 H 6.873992 9.084622 4.065369 5.634828 8.089789 38 H 8.036607 10.276390 5.828172 3.489838 9.088441 39 H 6.612170 8.655806 4.887885 3.492753 7.471132 40 H 5.152391 7.215999 2.524633 5.646792 6.236310 41 H 4.136792 4.399821 4.942388 10.693277 4.476070 42 H 7.042120 6.038766 8.286361 14.894302 6.981619 43 H 6.665466 5.967913 7.441371 14.662565 6.889506 44 H 3.260244 3.972110 4.039229 10.879031 4.124439 45 H 2.515570 4.194342 2.734801 9.116727 3.750673 46 H 5.640300 6.899314 3.003180 9.652926 6.634617 47 H 6.653137 7.873718 3.486200 10.574163 7.728603 48 H 6.077394 6.861576 4.185596 11.333110 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553596 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837057 3.921434 2.559828 1.535487 0.000000 16 C 5.440862 2.967390 2.521411 1.506384 2.487597 17 C 7.217672 4.773420 4.810872 3.917145 4.684912 18 C 6.661533 4.353976 4.257719 3.669283 4.360466 19 C 10.318108 8.893435 8.893366 8.911165 9.277905 20 C 7.362468 5.317678 5.263315 4.931990 5.495738 21 C 8.331510 6.337378 6.493736 6.138070 6.787776 22 C 9.201000 7.409584 7.556361 7.334692 7.902976 23 C 9.203204 7.604147 7.591234 7.529402 7.943147 24 C 8.334780 6.780064 6.573039 6.590073 6.879380 25 C 7.371526 5.594235 5.324934 5.230492 5.568367 26 C 3.217751 2.512148 1.526222 2.538038 3.004366 27 C 3.596440 3.566518 2.532743 3.629385 3.683209 28 C 4.231144 4.701396 3.806290 4.779449 4.687020 29 C 4.541326 5.062996 4.350545 5.133885 5.128777 30 C 4.241778 4.382730 3.848984 4.427802 4.661900 31 C 3.585072 3.107795 2.563064 3.125047 3.627277 32 H 3.130872 4.459240 5.201464 6.632940 7.612548 33 H 1.080514 2.856853 3.532140 4.814537 5.835167 34 H 4.351483 2.648786 1.924641 2.495953 3.085108 35 H 4.879906 2.752048 2.166737 1.092269 2.154948 36 H 8.142280 5.731550 5.869904 4.953889 5.684885 37 H 8.570746 6.485539 6.781899 6.303518 7.067798 38 H 10.029319 8.262030 8.512843 8.264403 8.883791 39 H 8.587133 7.243813 6.918260 7.065653 7.216576 40 H 6.837645 5.128038 4.621415 4.608458 4.789198 41 H 3.895069 3.805289 2.724306 3.871275 3.833720 42 H 5.364953 6.107471 5.433379 6.185751 6.097065 43 H 4.901120 5.065832 4.698201 5.102194 5.375182 44 H 2.739448 1.090524 2.189892 2.811054 4.229417 45 H 3.310250 1.090397 2.180602 2.759729 4.196323 46 H 6.013988 4.218063 2.779552 2.168796 1.091947 47 H 6.795738 4.716549 3.511107 2.172220 1.092441 48 H 5.800287 4.242879 2.824220 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226554 1.365962 0.000000 19 C 7.735582 6.614197 5.702975 0.000000 20 C 3.596482 2.537591 1.474752 4.228310 0.000000 21 C 4.717082 3.035113 2.503616 3.719896 1.400048 22 C 5.973009 4.411853 3.775558 2.453671 2.420809 23 C 6.316785 5.203119 4.267285 1.435699 2.792612 24 C 5.538079 4.939006 3.764649 2.454368 2.420719 25 C 4.155346 3.756385 2.486704 3.720907 1.399619 26 C 3.866606 6.243169 5.750366 10.265583 6.752706 27 C 4.883018 7.242774 6.558777 10.508371 7.369652 28 C 6.138802 8.536369 7.912794 11.845052 8.751329 29 C 6.585607 8.990823 8.553180 12.888428 9.542916 30 C 5.873508 8.211977 7.955605 12.700150 9.081660 31 C 4.526809 6.845989 6.598005 11.456125 7.748369 32 H 6.799660 7.999941 7.096312 8.866497 7.171596 33 H 5.699187 7.612386 7.191539 11.226170 8.044378 34 H 2.462891 4.205583 3.185704 7.077228 3.780433 35 H 2.119923 4.266241 4.328776 9.791502 5.699083 36 H 3.490190 1.079737 2.208318 6.610865 2.939437 37 H 4.822912 2.753827 2.728974 4.585129 2.160759 38 H 6.860112 5.077920 4.649084 2.674427 3.403839 39 H 6.179638 5.875497 4.633399 2.675656 3.403792 40 H 3.777275 4.022336 2.685851 4.594616 2.150443 41 H 4.905386 7.146771 6.288545 9.751872 6.912500 42 H 7.650973 10.058728 9.631166 13.907528 10.615003 43 H 6.516480 8.769549 8.653846 13.590474 9.854897 44 H 3.359473 5.097907 4.953259 9.791495 6.061277 45 H 2.575771 3.926658 3.505879 8.032534 4.421642 46 H 2.772000 4.808299 4.204390 8.591989 5.104583 47 H 2.697880 4.501949 4.416665 9.466637 5.610881 48 H 3.440268 5.717012 5.413292 10.251246 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008373 9.045998 9.003605 7.910633 6.707493 27 C 8.683862 9.587460 9.346241 8.140955 7.064473 28 C 10.067081 10.970987 10.707347 9.482117 8.429797 29 C 10.820956 11.824528 11.687961 10.518364 9.384626 30 C 10.294404 11.398307 11.424174 10.348656 9.125604 31 C 8.937425 10.065568 10.151216 9.126058 7.870814 32 H 7.926478 8.358629 8.084724 7.338383 6.851677 33 H 9.043244 9.999703 10.059171 9.171725 8.125505 34 H 5.098512 5.984117 5.823887 4.714525 3.533811 35 H 6.793267 8.061609 8.386628 7.535243 6.162736 36 H 2.942362 4.261483 5.271868 5.280236 4.280306 37 H 1.084486 2.133641 3.385884 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872602 39 H 3.872392 3.407506 2.156283 1.083985 2.147816 40 H 3.395019 3.872290 3.391184 2.142869 1.083571 41 H 8.245477 9.034172 8.660972 7.402973 6.428271 42 H 11.899080 12.891575 12.727150 11.537993 10.426078 43 H 11.020430 12.176493 12.285890 11.256877 10.001139 44 H 6.998496 8.151142 8.472252 7.719733 6.495238 45 H 5.339978 6.428716 6.725889 6.025088 4.851166 46 H 6.463415 7.450204 7.320503 6.160245 4.928951 47 H 6.816531 7.973389 8.115803 7.142587 5.826641 48 H 7.844931 8.947024 8.939317 7.825661 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442839 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393843 1.384226 32 H 5.571956 5.508164 6.292208 7.062056 7.112965 33 H 3.039449 3.519035 3.894036 3.885986 3.446270 34 H 3.197160 3.608525 4.993066 5.876729 5.635443 35 H 2.757152 4.038909 4.997530 5.053982 4.097902 36 H 7.296664 8.317850 9.606336 10.030250 9.206824 37 H 8.305367 9.121404 10.489993 11.129286 10.478449 38 H 10.017185 10.603370 11.987680 12.810993 12.339057 39 H 8.138880 8.185039 9.473528 10.602756 10.574510 40 H 5.903058 6.145381 7.489163 8.493095 8.325128 41 H 2.145679 1.081631 2.146285 3.402937 3.867574 42 H 3.907721 3.404379 2.147171 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987472 4.922258 4.980831 4.053182 45 H 3.461187 4.469653 5.690324 6.120459 5.429147 46 H 3.332298 3.678798 4.772510 5.478562 5.250817 47 H 4.011279 4.743906 5.668827 5.992892 5.429097 48 H 2.669408 3.206001 3.958343 4.274002 3.879736 31 32 33 34 35 31 C 0.000000 32 H 6.416057 0.000000 33 H 2.987646 4.161772 0.000000 34 H 4.435529 4.999079 4.917505 0.000000 35 H 2.822262 7.126005 4.727867 3.497587 0.000000 36 H 7.843316 8.811953 8.542863 5.245349 5.211424 37 H 9.099605 8.383424 9.217232 5.628645 6.805505 38 H 10.991838 9.103750 10.832861 7.004675 8.928709 39 H 9.428026 7.388074 9.449318 5.000131 8.073207 40 H 7.128108 6.501725 7.550414 2.758975 5.623685 41 H 3.366856 5.163938 4.095525 3.167669 4.521620 42 H 3.386798 7.822864 4.648120 6.929942 6.061532 43 H 2.135388 7.906582 3.970809 6.557121 4.570431 44 H 2.817160 5.159663 2.705660 3.630504 2.567503 45 H 4.112121 4.598774 3.800782 2.535804 3.068475 46 H 4.260258 7.381401 6.168684 2.655967 3.061225 47 H 4.435379 8.581588 6.759700 3.899527 2.514258 48 H 3.079906 7.835950 5.637723 3.749940 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336713 0.000000 38 H 4.727133 2.458310 0.000000 39 H 6.290723 4.956591 4.301985 0.000000 40 H 4.746264 4.297257 4.956165 2.472958 0.000000 41 H 8.222500 8.794607 10.072379 7.344519 5.464480 42 H 11.094239 12.212381 13.882491 11.581767 9.514910 43 H 9.715175 11.120605 13.085374 11.535275 9.242366 44 H 5.988252 7.000937 8.947578 8.244581 6.076742 45 H 4.832445 5.444024 7.240912 6.600392 4.560035 46 H 5.819315 6.901128 8.477552 6.381356 4.040932 47 H 5.394048 7.007697 8.907849 7.553418 5.155224 48 H 6.714871 8.126436 9.937839 8.087031 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469889 5.977609 4.533259 0.000000 45 H 4.538862 7.175538 6.084905 1.772509 0.000000 46 H 3.518093 6.438927 6.085545 4.762005 4.407708 47 H 4.912433 6.912921 6.010006 4.911739 4.850903 48 H 3.563387 5.175702 4.578536 4.426063 4.754461 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729799 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407038605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982502778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000061 -0.000017 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2734 2590. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2708 2642. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000128 0.000001736 0.000000785 2 9 0.000000280 0.000001544 0.000001248 3 9 -0.000001000 0.000000034 -0.000000445 4 8 -0.000000131 -0.000000214 -0.000000292 5 7 0.000001066 0.000001221 0.000000880 6 7 0.000001520 -0.000001161 -0.000000305 7 7 0.000000980 -0.000000805 -0.000000343 8 7 -0.000000686 0.000001263 -0.000000564 9 7 0.000000794 -0.000003708 -0.000000672 10 6 0.000001173 -0.000001455 0.000000261 11 6 0.000001813 -0.000001029 0.000000459 12 6 0.000001967 0.000000197 0.000000383 13 6 -0.000000630 0.000000033 0.000000431 14 6 -0.000000716 0.000001233 0.000000461 15 6 -0.000001229 0.000000894 0.000000312 16 6 0.000000459 -0.000000123 0.000000449 17 6 -0.000000007 0.000000953 0.000000732 18 6 0.000000157 -0.000000223 -0.000000688 19 6 -0.000000496 -0.000001722 -0.000002169 20 6 -0.000000144 -0.000000622 -0.000000350 21 6 0.000000267 -0.000000743 0.000000090 22 6 -0.000000308 -0.000000964 -0.000000604 23 6 -0.000000040 -0.000001985 -0.000001147 24 6 -0.000000661 -0.000001497 -0.000001211 25 6 -0.000000302 -0.000000852 -0.000000984 26 6 -0.000000324 0.000000636 -0.000000206 27 6 -0.000000643 0.000000193 -0.000000065 28 6 -0.000000886 0.000000717 -0.000000113 29 6 -0.000000501 0.000000924 0.000000580 30 6 0.000000097 0.000001282 0.000000669 31 6 -0.000000084 0.000001295 0.000000506 32 1 0.000001868 -0.000001850 -0.000000335 33 1 0.000001468 0.000000270 0.000000805 34 1 -0.000000057 -0.000000284 -0.000000377 35 1 -0.000000085 0.000001491 0.000000826 36 1 0.000000137 0.000000778 0.000000647 37 1 0.000000560 -0.000000410 -0.000000044 38 1 0.000000597 -0.000001405 -0.000000730 39 1 -0.000000911 -0.000001957 -0.000001368 40 1 -0.000000947 -0.000000873 -0.000000776 41 1 -0.000000714 -0.000000281 -0.000000264 42 1 -0.000000547 0.000001095 0.000000564 43 1 0.000000071 0.000001883 0.000001281 44 1 0.000000540 0.000000813 0.000000747 45 1 0.000000715 0.000000008 0.000000571 46 1 -0.000001513 0.000000771 -0.000000249 47 1 -0.000001496 0.000001495 0.000000241 48 1 -0.000001342 0.000001400 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003708 RMS 0.000000957 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 0.000001680 RMS 0.000000235 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -1.07D-09 DEPred=-1.12D-09 R= 9.56D-01 Trust test= 9.56D-01 RLast= 4.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00000 0.00245 0.00307 0.00478 0.00615 Eigenvalues --- 0.00804 0.00885 0.00969 0.01224 0.01319 Eigenvalues --- 0.01570 0.01811 0.01815 0.01938 0.01969 Eigenvalues --- 0.02051 0.02073 0.02120 0.02148 0.02162 Eigenvalues --- 0.02187 0.02210 0.02213 0.02232 0.02273 Eigenvalues --- 0.02303 0.02345 0.02543 0.02587 0.02631 Eigenvalues --- 0.02777 0.03281 0.03688 0.03902 0.04465 Eigenvalues --- 0.04665 0.04798 0.05102 0.05309 0.05503 Eigenvalues --- 0.05603 0.05736 0.06149 0.06667 0.07062 Eigenvalues --- 0.07525 0.07965 0.08239 0.08531 0.10351 Eigenvalues --- 0.11682 0.13411 0.13821 0.14070 0.14318 Eigenvalues --- 0.14972 0.15364 0.15476 0.15634 0.15818 Eigenvalues --- 0.15882 0.15928 0.15990 0.16142 0.16717 Eigenvalues --- 0.17608 0.18081 0.18942 0.19694 0.20028 Eigenvalues --- 0.21160 0.21255 0.21667 0.22028 0.22177 Eigenvalues --- 0.22494 0.22956 0.23448 0.24153 0.24334 Eigenvalues --- 0.24858 0.24949 0.25220 0.25723 0.26972 Eigenvalues --- 0.28140 0.28692 0.28790 0.29792 0.29898 Eigenvalues --- 0.31388 0.32551 0.33192 0.33256 0.33921 Eigenvalues --- 0.34424 0.34541 0.34713 0.35190 0.35295 Eigenvalues --- 0.35418 0.35473 0.35547 0.35625 0.35704 Eigenvalues --- 0.35769 0.36017 0.36094 0.36390 0.36628 Eigenvalues --- 0.37283 0.38213 0.38693 0.39941 0.40050 Eigenvalues --- 0.41487 0.42381 0.42846 0.43125 0.44763 Eigenvalues --- 0.45446 0.45908 0.46345 0.47083 0.47289 Eigenvalues --- 0.48026 0.48491 0.49042 0.50223 0.51010 Eigenvalues --- 0.51342 0.51571 0.52180 0.54749 0.58332 Eigenvalues --- 0.59247 0.64138 1.31839 Eigenvalue 1 is 6.11D-08 Eigenvector: D19 D17 D18 D63 D75 1 -0.24652 -0.21939 -0.21685 -0.19232 0.19125 D43 D65 D42 D73 D76 1 0.17456 -0.17016 0.17013 0.16095 0.15153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-2.64403160D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18171 0.01223 0.23729 0.31038 0.25839 Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.290041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926240 6.673695 2 9 0 -2.014837 10.809358 2.836351 3 9 0 2.403562 9.481226 -0.007304 4 8 0 1.073322 8.394741 4.462051 5 7 0 1.118725 11.163834 5.087795 6 7 0 2.143230 10.900674 5.930140 7 7 0 2.713896 12.533217 4.472630 8 7 0 -0.509839 7.358281 6.485080 9 7 0 3.787401 4.284622 11.983372 10 6 0 3.070919 11.746356 5.522157 11 6 0 1.479635 12.132300 4.227393 12 6 0 -0.105599 10.394864 5.142200 13 6 0 -0.065297 9.168647 4.189081 14 6 0 -1.364277 8.316390 4.369070 15 6 0 -1.369616 7.100456 3.431415 16 6 0 -1.497271 7.857341 5.797628 17 6 0 -2.208355 7.236633 8.038630 18 6 0 -0.889751 7.008709 7.764423 19 6 0 2.997209 4.747608 11.271975 20 6 0 0.110849 6.432130 8.681619 21 6 0 -0.107476 6.402880 10.064231 22 6 0 0.833232 5.848446 10.917194 23 6 0 2.017879 5.319977 10.391895 24 6 0 2.251843 5.352229 9.013039 25 6 0 1.301850 5.905470 8.168706 26 6 0 0.057831 9.654017 2.747343 27 6 0 1.183264 9.331010 1.991465 28 6 0 1.306142 9.807516 0.696397 29 6 0 0.343040 10.607137 0.103589 30 6 0 -0.785385 10.935813 0.846436 31 6 0 -0.906450 10.458282 2.140032 32 1 0 4.037444 11.801974 6.002458 33 1 0 0.820430 12.508987 3.458584 34 1 0 0.916328 7.957454 5.317651 35 1 0 -2.220437 8.952052 4.132483 36 1 0 -2.756602 7.023061 8.943973 37 1 0 -1.010519 6.831385 10.484952 38 1 0 0.658956 5.831164 11.986849 39 1 0 3.171051 4.943603 8.609176 40 1 0 1.477144 5.927205 7.099630 41 1 0 1.959031 8.713489 2.423644 42 1 0 0.474334 10.962668 -0.911104 43 1 0 -1.570784 11.558094 0.434467 44 1 0 -0.944907 11.045777 4.894982 45 1 0 -0.214879 10.059252 6.173892 46 1 0 -0.487708 6.482563 3.612509 47 1 0 -2.263833 6.495551 3.598428 48 1 0 -1.362000 7.422324 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898224 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651714 4.243819 4.788019 0.000000 5 N 5.467713 3.874772 5.517429 2.839276 0.000000 6 N 5.980940 5.183569 6.110307 3.095107 1.352187 7 N 7.656840 5.292449 5.429620 4.451806 2.190482 8 N 2.553376 5.242917 7.426026 2.770072 4.368851 9 N 9.349629 12.645400 13.141386 8.990528 10.099226 10 C 7.258058 5.827215 6.012580 4.043209 2.083042 11 C 6.608454 3.987042 5.080797 3.766895 1.344796 12 C 4.095291 3.022240 5.800691 2.419286 1.446805 13 C 4.035220 2.884877 4.878793 1.403529 2.488044 14 C 2.848384 2.997890 5.891189 2.440629 3.845751 15 C 3.718431 3.811347 5.632915 2.950479 5.044450 16 C 1.733991 4.213246 7.179885 2.946271 4.275533 17 C 1.718385 6.313915 9.541753 4.990244 5.932941 18 C 2.539957 6.324290 8.795397 4.084165 5.335108 19 C 8.192655 11.533654 12.246702 7.961030 9.107181 20 C 3.986523 7.605645 9.489516 4.752153 6.026641 21 C 4.705036 8.677403 10.826696 6.061866 6.995367 22 C 6.079277 9.900614 11.619281 6.943352 7.894095 23 C 6.761466 10.172627 11.207502 6.746067 7.943086 24 C 6.292607 9.280964 9.921604 5.599758 7.103960 25 C 4.975590 7.967593 8.991494 4.470794 6.097208 26 C 5.263409 2.374592 3.622209 2.357376 2.980396 27 C 6.428860 3.623147 2.346651 2.644330 3.598704 28 C 7.598822 4.075782 1.343872 4.028683 4.599903 29 C 7.840701 3.615033 2.350686 4.942084 5.074831 30 C 6.919828 2.342500 3.607504 4.794215 4.654756 31 C 5.596002 1.355226 4.064710 3.683676 3.645332 32 H 8.055198 6.902146 6.646253 4.771594 3.124540 33 H 6.773022 3.363726 4.866829 4.242395 2.133717 34 H 4.137096 4.783507 5.734884 0.973612 3.220973 35 H 2.847016 2.274162 6.228903 3.356793 4.117597 36 H 2.454659 7.224216 10.620510 6.052887 6.858152 37 H 4.432947 8.679517 11.347469 6.562150 7.241070 38 H 6.778576 10.754683 12.658054 7.960290 8.731878 39 H 7.115232 9.727591 9.768459 5.788737 7.436628 40 H 4.914430 7.362397 7.999864 3.634368 5.621229 41 H 6.572389 4.511610 2.587768 2.245257 3.715913 42 H 8.874974 4.501433 2.594888 5.985300 6.036762 43 H 7.357883 2.554768 4.505993 5.763639 5.389097 44 H 4.133556 2.332081 6.139420 3.359862 2.075980 45 H 3.537294 3.865448 6.737769 2.713016 2.044065 46 H 4.210344 4.653568 5.518557 2.610548 5.164435 47 H 3.469077 4.387675 6.610608 3.935653 5.954223 48 H 4.613160 3.478436 4.914710 3.343575 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460413 6.420466 0.000000 9 N 9.116856 11.207273 7.625278 0.000000 10 C 1.319937 1.359456 5.744933 9.896369 0.000000 11 C 2.203772 1.320711 5.643263 11.272402 2.087475 12 C 2.435965 3.601449 3.344783 9.964544 3.472919 13 C 3.302846 4.373173 2.957475 9.972359 4.272882 14 C 4.627966 5.867184 2.474982 10.038552 5.724093 15 C 5.746771 6.875616 3.182855 10.375920 6.758250 16 C 4.746860 6.430658 1.302564 8.885691 6.005720 17 C 6.066895 8.062178 2.305054 7.760441 7.385186 18 C 5.264120 7.371727 1.379584 6.862648 6.569624 19 C 8.192967 10.340555 6.483005 1.159674 9.058053 20 C 5.627530 7.855871 2.463289 5.387986 6.854576 21 C 6.510494 8.763970 3.726259 4.831168 7.699699 22 C 7.218851 9.473936 4.871044 3.508475 8.300543 23 C 7.146128 9.356974 5.080083 2.595374 8.131518 24 C 6.348331 8.508548 4.247553 3.510072 7.330894 25 C 5.538156 7.718931 2.868357 4.832886 6.652051 26 C 4.004153 4.280315 4.423046 11.315668 4.599584 27 C 4.347246 4.330491 5.191420 11.492858 4.675781 28 C 5.411818 4.865301 6.542584 12.808389 5.491948 29 C 6.105370 5.330972 7.211511 13.891258 6.172521 30 C 5.867032 5.286394 6.683485 13.754274 6.114771 31 C 4.884791 4.780510 5.352266 12.531467 5.377487 32 H 2.098956 2.151016 6.376293 9.609601 1.080719 33 H 3.231882 2.148044 6.120382 12.211270 3.147164 34 H 3.246995 4.988278 1.938002 8.134162 4.363469 35 H 5.105908 6.106398 3.316771 10.932314 6.143108 36 H 6.937393 8.959970 3.347606 7.717575 8.244897 37 H 6.873977 9.084612 4.065375 5.634829 8.089772 38 H 8.036587 10.276370 5.828175 3.489839 9.088416 39 H 6.612136 8.655764 4.887883 3.492756 7.471088 40 H 5.152356 7.215960 2.524628 5.646796 6.236269 41 H 4.136813 4.399829 4.942385 10.693278 4.476087 42 H 7.042135 6.038779 8.286359 14.894302 6.981637 43 H 6.665473 5.967924 7.441368 14.662563 6.889517 44 H 3.260246 3.972116 4.039224 10.879028 4.124442 45 H 2.515568 4.194343 2.734792 9.116724 3.750673 46 H 5.640297 6.899311 3.003171 9.652920 6.634613 47 H 6.653134 7.873717 3.486195 10.574163 7.728600 48 H 6.077396 6.861579 4.185589 11.333104 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549912 1.563998 0.000000 15 C 5.837060 3.921434 2.559829 1.535487 0.000000 16 C 5.440853 2.967382 2.521408 1.506384 2.487597 17 C 7.217642 4.773396 4.810863 3.917144 4.684919 18 C 6.661514 4.353963 4.257714 3.669281 4.360464 19 C 10.318084 8.893428 8.893364 8.911165 9.277901 20 C 7.362449 5.317669 5.263312 4.931989 5.495733 21 C 8.331498 6.337375 6.493738 6.138072 6.787773 22 C 9.200984 7.409580 7.556361 7.334693 7.902972 23 C 9.203181 7.604139 7.591231 7.529402 7.943143 24 C 8.334751 6.780051 6.573032 6.590070 6.879374 25 C 7.371498 5.594221 5.324926 5.230488 5.568362 26 C 3.217758 2.512151 1.526222 2.538038 3.004369 27 C 3.596448 3.566523 2.532742 3.629383 3.683208 28 C 4.231153 4.701399 3.806290 4.779448 4.687022 29 C 4.541335 5.062996 4.350544 5.133885 5.128784 30 C 4.241788 4.382730 3.848984 4.427803 4.661910 31 C 3.585082 3.107796 2.563065 3.125047 3.627284 32 H 3.130872 4.459238 5.201463 6.632936 7.612544 33 H 1.080514 2.856853 3.532139 4.814541 5.835174 34 H 4.351473 2.648789 1.924642 2.495957 3.085105 35 H 4.879910 2.752049 2.166737 1.092269 2.154949 36 H 8.142245 5.731522 5.869894 4.953888 5.684894 37 H 8.570742 6.485543 6.781905 6.303523 7.067796 38 H 10.029307 8.262029 8.512844 8.264404 8.883787 39 H 8.587100 7.243798 6.918250 7.065649 7.216570 40 H 6.837613 5.128019 4.621403 4.608452 4.789192 41 H 3.895074 3.805294 2.724305 3.871271 3.833714 42 H 5.364962 6.107471 5.433378 6.185751 6.097073 43 H 4.901128 5.065829 4.698200 5.102195 5.375193 44 H 2.739455 1.090525 2.189892 2.811052 4.229417 45 H 3.310251 1.090397 2.180602 2.759722 4.196317 46 H 6.013988 4.218063 2.779553 2.168796 1.091947 47 H 6.795740 4.716549 3.511107 2.172220 1.092441 48 H 5.800292 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614202 5.702979 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035111 2.503618 3.719898 1.400049 22 C 5.973011 4.411853 3.775559 2.453674 2.420809 23 C 6.316786 5.203122 4.267287 1.435700 2.792614 24 C 5.538078 4.939010 3.764649 2.454370 2.420719 25 C 4.155345 3.756388 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265581 6.752704 27 C 4.883016 7.242769 6.558774 10.508370 7.369650 28 C 6.138800 8.536365 7.912791 11.845051 8.751328 29 C 6.585605 8.990817 8.553177 12.888426 9.542913 30 C 5.873506 8.211968 7.955600 12.700148 9.081657 31 C 4.526806 6.845980 6.598000 11.456123 7.748365 32 H 6.799643 7.999895 7.096278 8.866452 7.171560 33 H 5.699182 7.612363 7.191525 11.226151 8.044365 34 H 2.462897 4.205586 3.185708 7.077228 3.780436 35 H 2.119923 4.266239 4.328776 9.791504 5.699084 36 H 3.490189 1.079737 2.208319 6.610872 2.939439 37 H 4.822916 2.753821 2.728976 4.585130 2.160759 38 H 6.860114 5.077918 4.649085 2.674429 3.403840 39 H 6.179636 5.875502 4.633399 2.675656 3.403792 40 H 3.777271 4.022341 2.685851 4.594618 2.150442 41 H 4.905382 7.146767 6.288541 9.751871 6.912498 42 H 7.650972 10.058722 9.631162 13.907526 10.615000 43 H 6.516477 8.769539 8.653841 13.590470 9.854894 44 H 3.359464 5.097882 4.953247 9.791490 6.061270 45 H 2.575755 3.926624 3.505860 8.032529 4.421630 46 H 2.771999 4.808305 4.204386 8.591981 5.104576 47 H 2.697883 4.501964 4.416667 9.466636 5.610880 48 H 3.440268 5.717018 5.413290 10.251240 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008375 9.045999 9.003604 7.910627 6.707487 27 C 8.683865 9.587462 9.346240 8.140950 7.064468 28 C 10.067084 10.970988 10.707347 9.482113 8.429792 29 C 10.820958 11.824529 11.687959 10.518359 9.384621 30 C 10.294405 11.398306 11.424171 10.348650 9.125598 31 C 8.937426 10.065568 10.151213 9.126052 7.870807 32 H 7.926447 8.358594 8.084682 7.338336 6.851632 33 H 9.043237 9.999692 10.059153 9.171701 8.125482 34 H 5.098519 5.984121 5.823886 4.714519 3.533806 35 H 6.793271 8.061611 8.386629 7.535241 6.162733 36 H 2.942358 4.261482 5.271873 5.280243 4.280313 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245479 9.034173 8.660970 7.402967 6.428265 42 H 11.899082 12.891575 12.727147 11.537988 10.426073 43 H 11.020429 12.176492 12.285886 11.256871 10.001133 44 H 6.998494 8.151139 8.472246 7.719722 6.495225 45 H 5.339975 6.428712 6.725882 6.025076 4.851150 46 H 6.463408 7.450196 7.320496 6.160237 4.928944 47 H 6.816529 7.973387 8.115801 7.142585 5.826640 48 H 7.844927 8.947019 8.939311 7.825653 6.543506 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571967 5.508182 6.292230 7.062075 7.112979 33 H 3.039453 3.519038 3.894039 3.885991 3.446279 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757149 4.038904 4.997526 5.053979 4.097900 36 H 7.296656 8.317844 9.606331 10.030242 9.206813 37 H 8.305373 9.121411 10.490000 11.129291 10.478454 38 H 10.017187 10.603373 11.987683 12.810995 12.339058 39 H 8.138872 8.185032 9.473522 10.602748 10.574502 40 H 5.903048 6.145372 7.489155 8.493087 8.325119 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987475 4.922259 4.980829 4.053179 45 H 3.461188 4.469657 5.690328 6.120459 5.429145 46 H 3.332303 3.678801 4.772517 5.478573 5.250828 47 H 4.011281 4.743904 5.668829 5.992897 5.429105 48 H 2.669409 3.205997 3.958344 4.274010 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987656 4.161771 0.000000 34 H 4.435530 4.999065 4.917498 0.000000 35 H 2.822260 7.126004 4.727875 3.497592 0.000000 36 H 7.843304 8.811899 8.542835 5.245352 5.211422 37 H 9.099610 8.383402 9.217234 5.628656 6.805513 38 H 10.991839 9.103718 10.832853 7.004681 8.928713 39 H 9.428018 7.388022 9.449289 5.000121 8.073203 40 H 7.128098 6.501679 7.550387 2.758962 5.623679 41 H 3.366856 5.163957 4.095524 3.167664 4.521614 42 H 3.386797 7.822884 4.648124 6.929939 6.061529 43 H 2.135387 7.906594 3.970817 6.557120 4.570429 44 H 2.817158 5.159667 2.705668 3.630508 2.567502 45 H 4.112119 4.598773 3.800785 2.535810 3.068470 46 H 4.260267 7.381394 6.168687 2.655961 3.061225 47 H 4.435385 8.581583 6.759707 3.899527 2.514258 48 H 3.079916 7.835950 5.637732 3.749934 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727129 2.458309 0.000000 39 H 6.290732 4.956590 4.301984 0.000000 40 H 4.746273 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794613 10.072382 7.344510 5.464470 42 H 11.094232 12.212386 13.882493 11.581760 9.514902 43 H 9.715162 11.120608 13.085374 11.535266 9.242358 44 H 5.988222 7.000941 8.947578 8.244567 6.076725 45 H 4.832407 5.444025 7.240911 6.600379 4.560016 46 H 5.819323 6.901122 8.477543 6.381348 4.040925 47 H 5.394065 7.007695 8.907846 7.553417 5.155224 48 H 6.714879 8.126434 9.937834 8.087021 5.700772 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977607 4.533253 0.000000 45 H 4.538868 7.175537 6.084900 1.772508 0.000000 46 H 3.518090 6.438939 6.085558 4.762005 4.407700 47 H 4.912427 6.912927 6.010017 4.911738 4.850896 48 H 3.563376 5.175710 4.578551 4.426065 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413991406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989455539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000022 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2364 1277. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000016 0.000001251 0.000000761 2 9 0.000000357 0.000001629 0.000001030 3 9 -0.000001063 0.000000032 -0.000000424 4 8 -0.000000396 0.000000038 -0.000000335 5 7 0.000000777 -0.000000443 0.000000117 6 7 0.000001461 -0.000000836 0.000000114 7 7 0.000001561 -0.000000982 0.000000255 8 7 -0.000000088 0.000000167 0.000000459 9 7 -0.000000075 -0.000003036 -0.000001649 10 6 0.000001816 -0.000001312 -0.000000180 11 6 0.000001499 -0.000000112 0.000000236 12 6 0.000000591 -0.000000059 0.000000579 13 6 0.000000041 0.000000610 0.000000096 14 6 -0.000000377 0.000001013 0.000000386 15 6 -0.000001293 0.000001164 0.000000209 16 6 -0.000000421 0.000000798 0.000000242 17 6 0.000000147 0.000000589 0.000000442 18 6 0.000000007 0.000000259 -0.000000151 19 6 -0.000000429 -0.000002097 -0.000001672 20 6 -0.000000241 -0.000000468 -0.000000318 21 6 0.000000147 -0.000000510 -0.000000477 22 6 0.000000637 -0.000001451 -0.000000571 23 6 -0.000000217 -0.000001796 -0.000000967 24 6 -0.000000510 -0.000001635 -0.000001025 25 6 -0.000000481 -0.000001008 -0.000000786 26 6 -0.000000251 0.000000682 0.000000329 27 6 -0.000000588 0.000000343 -0.000000136 28 6 -0.000000611 0.000000421 0.000000124 29 6 -0.000000586 0.000001031 0.000000367 30 6 -0.000000166 0.000001426 0.000000720 31 6 0.000000063 0.000001234 0.000000859 32 1 0.000001643 -0.000001833 -0.000000413 33 1 0.000001268 0.000000152 0.000000675 34 1 -0.000000381 -0.000000277 -0.000000106 35 1 -0.000000118 0.000001502 0.000000810 36 1 0.000000258 0.000000726 0.000000580 37 1 0.000000538 -0.000000300 0.000000041 38 1 0.000000521 -0.000001389 -0.000000611 39 1 -0.000000850 -0.000001957 -0.000001497 40 1 -0.000000795 -0.000000890 -0.000000854 41 1 -0.000000728 -0.000000162 -0.000000399 42 1 -0.000000602 0.000001183 0.000000402 43 1 0.000000053 0.000001858 0.000001089 44 1 0.000001216 0.000000691 0.000000795 45 1 0.000000932 0.000000146 0.000000435 46 1 -0.000001437 0.000000696 -0.000000181 47 1 -0.000001473 0.000001545 0.000000303 48 1 -0.000001371 0.000001366 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003036 RMS 0.000000901 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 0.000000345 RMS 0.000000077 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -9.78D-11 DEPred=-4.29D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00029 0.00101 0.00179 0.00291 Eigenvalues --- 0.00435 0.00467 0.00688 0.00917 0.01132 Eigenvalues --- 0.01322 0.01515 0.01631 0.01688 0.01827 Eigenvalues --- 0.01866 0.01961 0.02023 0.02067 0.02104 Eigenvalues --- 0.02147 0.02181 0.02189 0.02208 0.02221 Eigenvalues --- 0.02263 0.02269 0.02303 0.02349 0.02413 Eigenvalues --- 0.02612 0.03109 0.03328 0.03700 0.04020 Eigenvalues --- 0.04221 0.04484 0.04855 0.04976 0.05248 Eigenvalues --- 0.05355 0.05520 0.05775 0.06027 0.06314 Eigenvalues --- 0.07077 0.07496 0.07795 0.08815 0.10220 Eigenvalues --- 0.11631 0.12168 0.12849 0.13792 0.14260 Eigenvalues --- 0.14412 0.14776 0.15171 0.15411 0.15627 Eigenvalues --- 0.15811 0.15878 0.15936 0.16082 0.16556 Eigenvalues --- 0.16623 0.17031 0.18297 0.18844 0.19713 Eigenvalues --- 0.19965 0.20930 0.21421 0.21798 0.22375 Eigenvalues --- 0.22672 0.22925 0.23291 0.24027 0.24398 Eigenvalues --- 0.24834 0.25033 0.25262 0.26233 0.26724 Eigenvalues --- 0.27076 0.27437 0.28460 0.28924 0.29313 Eigenvalues --- 0.31009 0.31589 0.32292 0.32730 0.33468 Eigenvalues --- 0.34085 0.34367 0.34609 0.34731 0.35076 Eigenvalues --- 0.35232 0.35288 0.35394 0.35490 0.35553 Eigenvalues --- 0.35626 0.35725 0.35845 0.36089 0.36674 Eigenvalues --- 0.36878 0.37489 0.39313 0.39702 0.39976 Eigenvalues --- 0.40724 0.41678 0.42584 0.42927 0.44279 Eigenvalues --- 0.44868 0.45861 0.46110 0.46842 0.47106 Eigenvalues --- 0.48141 0.48523 0.49479 0.50296 0.51029 Eigenvalues --- 0.51606 0.52302 0.53765 0.55384 0.57006 Eigenvalues --- 0.59160 0.63411 1.21162 Eigenvalue 1 is 1.54D-13 Eigenvector: D74 D73 D76 D75 D14 1 -0.39867 -0.39102 -0.38841 -0.38077 0.19111 D16 D34 D15 D35 D63 1 0.18265 0.14622 0.13802 0.13757 0.13115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-4.58657551D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.34785 0.42246 -0.04144 -0.76990 0.04103 Iteration 1 RMS(Cart)= 0.00017897 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 3.27677 0.00000 0.00000 0.00001 0.00001 3.27678 R2 3.24728 0.00000 0.00000 0.00001 0.00001 3.24729 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65229 0.00000 0.00000 0.00001 0.00001 2.65230 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00003 -0.00003 2.55524 R8 2.54130 0.00000 0.00000 -0.00002 -0.00002 2.54127 R9 2.73406 0.00000 0.00000 -0.00003 -0.00003 2.73404 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 0.00003 0.00003 2.49581 R13 2.46149 0.00000 0.00000 -0.00001 -0.00001 2.46148 R14 2.60704 0.00000 0.00000 0.00000 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04227 R17 2.04188 0.00000 0.00000 0.00001 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93589 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00001 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00002 0.00002 2.71310 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00001 0.00001 2.64361 R40 2.61948 0.00000 0.00000 -0.00001 -0.00001 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00001 0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 -0.00001 -0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00002 0.00002 1.78778 A7 1.78552 0.00000 0.00000 -0.00001 -0.00001 1.78552 A8 1.95816 0.00000 0.00000 0.00001 0.00001 1.95816 A9 2.00963 0.00000 0.00000 -0.00001 -0.00001 2.00962 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00001 0.00001 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00002 0.00002 2.14430 A14 2.20986 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95463 0.00000 0.00000 0.00003 0.00003 1.95465 A16 1.90236 0.00000 0.00000 0.00003 0.00003 1.90239 A17 1.85873 0.00000 0.00000 0.00001 0.00001 1.85875 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 -0.00003 -0.00003 1.91782 A20 1.89766 0.00000 0.00000 -0.00004 -0.00004 1.89761 A21 1.91446 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92937 0.00000 0.00000 0.00002 0.00002 1.92938 A23 1.86882 0.00000 0.00000 -0.00002 -0.00002 1.86880 A24 1.91553 0.00000 0.00000 -0.00003 -0.00003 1.91550 A25 1.90776 0.00000 0.00000 0.00004 0.00004 1.90779 A26 1.92731 0.00000 0.00000 -0.00002 -0.00002 1.92730 A27 1.94349 0.00000 0.00000 0.00000 0.00001 1.94350 A28 1.92679 0.00000 0.00000 -0.00002 -0.00002 1.92677 A29 1.88490 0.00000 0.00000 0.00002 0.00002 1.88492 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A33 1.92199 0.00000 0.00000 -0.00001 -0.00001 1.92198 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A36 1.89908 0.00000 0.00000 0.00001 0.00001 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00001 0.00001 2.14497 A41 2.15356 0.00000 0.00000 -0.00002 -0.00001 2.15354 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A44 2.24653 0.00000 0.00000 -0.00001 -0.00001 2.24652 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 -0.00001 -0.00001 2.08831 A55 2.09986 0.00000 0.00000 0.00001 0.00001 2.09987 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 A59 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A60 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08857 A61 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00002 0.00002 2.09982 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00001 0.00001 2.08482 A65 2.09220 0.00000 0.00000 -0.00001 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09313 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00001 0.00001 2.11877 A80 2.08299 0.00000 0.00000 -0.00001 -0.00001 2.08299 A81 2.08412 0.00000 0.00000 -0.00001 -0.00001 2.08411 A82 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 -0.00001 -0.00001 3.14092 A85 3.14258 0.00000 -0.00001 0.00000 0.00000 3.14257 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.12811 0.00000 -0.00001 -0.00004 -0.00004 3.12807 D3 0.00819 0.00000 0.00000 -0.00001 -0.00001 0.00817 D4 -3.11231 0.00000 0.00000 0.00002 0.00002 -3.11229 D5 1.24831 0.00000 0.00001 0.00002 0.00003 1.24834 D6 -0.86633 0.00000 0.00000 0.00004 0.00004 -0.86629 D7 -2.96654 0.00000 0.00000 0.00006 0.00007 -2.96647 D8 0.00555 0.00000 0.00000 0.00003 0.00002 0.00558 D9 3.08552 0.00000 0.00001 -0.00004 -0.00003 3.08549 D10 -0.00683 0.00000 0.00000 -0.00002 -0.00002 -0.00685 D11 3.14110 0.00000 0.00000 -0.00001 -0.00001 3.14109 D12 -3.08009 0.00000 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D31 3.06664 0.00000 0.00001 0.00002 0.00003 3.06667 D32 -1.10040 0.00000 0.00001 0.00000 0.00001 -1.10039 D33 3.06948 0.00000 0.00001 0.00007 0.00008 3.06956 D34 -1.09075 0.00000 0.00001 0.00008 0.00009 -1.09066 D35 1.02540 0.00000 0.00001 0.00006 0.00007 1.02547 D36 -1.11839 0.00000 0.00001 0.00000 0.00001 -1.11839 D37 1.00456 0.00000 0.00001 0.00001 0.00002 1.00458 D38 3.12071 0.00000 0.00001 -0.00001 0.00000 3.12071 D39 -1.03818 0.00000 -0.00001 0.00004 0.00003 -1.03815 D40 1.09355 0.00000 -0.00001 0.00003 0.00003 1.09357 D41 -3.12668 0.00000 -0.00001 0.00002 0.00002 -3.12667 D42 3.13100 0.00000 0.00000 0.00003 0.00002 3.13102 D43 -1.02046 0.00000 0.00000 0.00002 0.00002 -1.02044 D44 1.04250 0.00000 0.00000 0.00001 0.00001 1.04251 D45 1.02666 0.00000 0.00000 0.00001 0.00000 1.02666 D46 -3.12480 0.00000 0.00000 0.00001 0.00000 -3.12479 D47 -1.06184 0.00000 0.00000 0.00000 -0.00001 -1.06185 D48 -0.03073 0.00000 0.00000 0.00008 0.00007 -0.03066 D49 -3.13925 0.00000 0.00000 -0.00001 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-2.84807 0.00000 0.00000 0.00003 0.00004 -2.84803 D69 -0.01462 0.00000 0.00000 0.00003 0.00003 -0.01459 D70 3.13813 0.00000 0.00000 0.00003 0.00003 3.13815 D71 3.10378 0.00000 0.00000 -0.00001 -0.00001 3.10377 D72 -0.02666 0.00000 0.00000 -0.00001 -0.00001 -0.02667 D73 2.83220 0.00000 -0.00002 -0.00032 -0.00033 2.83187 D74 -0.30760 0.00000 -0.00002 -0.00031 -0.00033 -0.30793 D75 -0.32105 0.00000 -0.00002 -0.00031 -0.00033 -0.32138 D76 2.82234 0.00000 -0.00002 -0.00031 -0.00033 2.82201 D77 3.13161 0.00000 0.00000 0.00000 -0.00001 3.13160 D78 -0.02914 0.00000 0.00000 -0.00001 -0.00002 -0.02916 D79 -0.01177 0.00000 0.00000 -0.00001 -0.00001 -0.01178 D80 3.11067 0.00000 0.00000 -0.00002 -0.00002 3.11065 D81 -3.13524 0.00000 0.00000 -0.00001 -0.00001 -3.13524 D82 0.00039 0.00000 0.00000 0.00001 0.00002 0.00040 D83 0.00811 0.00000 0.00000 -0.00001 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00002 0.00002 -3.13943 D85 0.00727 0.00000 0.00000 0.00002 0.00002 0.00729 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00003 0.00003 -3.11538 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 -0.00007 -0.00006 3.13867 D90 0.00096 0.00000 0.00000 -0.00002 -0.00001 0.00095 D91 0.00693 0.00000 0.00000 -0.00004 -0.00004 0.00689 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 -0.00001 0.00006 0.00005 3.14091 D94 0.00209 0.00000 0.00000 0.00005 0.00005 0.00214 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13564 0.00000 0.00000 -0.00002 -0.00002 -3.13566 D99 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D100 0.00313 0.00000 0.00000 -0.00002 -0.00002 0.00311 D101 -3.10886 0.00000 0.00000 -0.00006 -0.00006 -3.10892 D102 0.02627 0.00000 0.00000 -0.00004 -0.00004 0.02622 D103 0.00142 0.00000 0.00000 0.00003 0.00002 0.00145 D104 3.13655 0.00000 0.00000 0.00004 0.00004 3.13659 D105 -0.02330 0.00000 0.00000 0.00003 0.00003 -0.02327 D106 3.10759 0.00000 0.00000 0.00005 0.00005 3.10764 D107 -3.13278 0.00000 0.00000 -0.00006 -0.00006 -3.13284 D108 -0.00190 0.00000 0.00000 -0.00004 -0.00004 -0.00194 D109 3.13969 0.00000 0.00000 -0.00002 -0.00002 3.13966 D110 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D111 0.00461 0.00000 0.00000 -0.00004 -0.00004 0.00457 D112 -3.13509 0.00000 0.00000 -0.00002 -0.00002 -3.13511 D113 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14069 D114 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13971 0.00000 0.00000 0.00001 0.00001 3.13971 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00005 0.00005 3.13203 D122 0.00091 0.00000 0.00000 0.00003 0.00003 0.00094 D123 -0.00868 0.00000 0.00000 0.00004 0.00004 -0.00864 D124 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000970 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-1.413075D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992125 7.926166 6.673630 2 9 0 -2.014780 10.809381 2.836330 3 9 0 2.403565 9.481064 -0.007325 4 8 0 1.073359 8.394762 4.462065 5 7 0 1.118650 11.163886 5.087935 6 7 0 2.143184 10.900651 5.930198 7 7 0 2.713786 12.533357 4.472863 8 7 0 -0.509832 7.358364 6.485070 9 7 0 3.787487 4.284730 11.983288 10 6 0 3.070850 11.746398 5.522297 11 6 0 1.479509 12.132436 4.227625 12 6 0 -0.105624 10.394858 5.142267 13 6 0 -0.065268 9.168670 4.189102 14 6 0 -1.364254 8.316420 4.369041 15 6 0 -1.369573 7.100487 3.431382 16 6 0 -1.497272 7.857376 5.797603 17 6 0 -2.208376 7.236564 8.038568 18 6 0 -0.889757 7.008710 7.764384 19 6 0 2.997264 4.747663 11.271890 20 6 0 0.110847 6.432131 8.681575 21 6 0 -0.107335 6.403159 10.064212 22 6 0 0.833369 5.848717 10.917167 23 6 0 2.017882 5.319980 10.391818 24 6 0 2.251706 5.351957 9.012928 25 6 0 1.301702 5.905197 8.168614 26 6 0 0.057884 9.654041 2.747359 27 6 0 1.183289 9.330957 1.991471 28 6 0 1.306156 9.807407 0.696377 29 6 0 0.343071 10.607032 0.103554 30 6 0 -0.785332 10.935774 0.846407 31 6 0 -0.906392 10.458294 2.140021 32 1 0 4.037388 11.801975 6.002583 33 1 0 0.820284 12.509204 3.458869 34 1 0 0.916342 7.957418 5.317631 35 1 0 -2.220418 8.952079 4.132443 36 1 0 -2.756629 7.022911 8.943887 37 1 0 -1.010255 6.831898 10.484955 38 1 0 0.659217 5.831654 11.986846 39 1 0 3.170813 4.943121 8.609044 40 1 0 1.476889 5.926738 7.099517 41 1 0 1.959034 8.713412 2.423658 42 1 0 0.474355 10.962510 -0.911158 43 1 0 -1.570724 11.558059 0.434430 44 1 0 -0.944986 11.045725 4.895098 45 1 0 -0.214922 10.059176 6.173934 46 1 0 -0.487651 6.482619 3.612484 47 1 0 -2.263777 6.495569 3.598401 48 1 0 -1.361962 7.422350 2.387622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898265 0.000000 3 F 8.727333 5.419647 0.000000 4 O 4.651748 4.243819 4.788001 0.000000 5 N 5.467698 3.874762 5.517661 2.839333 0.000000 6 N 5.980940 5.183533 6.110418 3.095064 1.352172 7 N 7.656827 5.292416 5.429993 4.451863 2.190485 8 N 2.553376 5.242870 7.425964 2.770047 4.368745 9 N 9.349634 12.645323 13.141230 8.990419 10.099077 10 C 7.258058 5.827182 6.012798 4.043208 2.083045 11 C 6.608416 3.987008 5.081187 3.766978 1.344783 12 C 4.095290 3.022259 5.800806 2.419309 1.446791 13 C 4.035243 2.884878 4.878804 1.403536 2.488061 14 C 2.848401 2.997873 5.891133 2.440645 3.845736 15 C 3.718412 3.811334 5.632799 2.950487 5.044465 16 C 1.733995 4.213227 7.179839 2.946284 4.275475 17 C 1.718392 6.313936 9.541708 4.990248 5.932891 18 C 2.539965 6.324278 8.795338 4.084149 5.335031 19 C 8.192659 11.533589 12.246561 7.960933 9.107052 20 C 3.986530 7.605622 9.489443 4.752117 6.026559 21 C 4.705062 8.677293 10.826541 6.061730 6.995062 22 C 6.079293 9.900508 11.619122 6.943218 7.893817 23 C 6.761457 10.172575 11.207388 6.745990 7.942986 24 C 6.292585 9.280988 9.921570 5.599778 7.104076 25 C 4.975565 7.967642 8.991491 4.470859 6.097368 26 C 5.263431 2.374586 3.622213 2.357370 2.980462 27 C 6.428851 3.623143 2.346656 2.644311 3.598875 28 C 7.598805 4.075778 1.343876 4.028669 4.600107 29 C 7.840694 3.615034 2.350688 4.942073 5.075004 30 C 6.919841 2.342501 3.607507 4.794211 4.654862 31 C 5.596031 1.355224 4.064713 3.683676 3.645388 32 H 8.055200 6.902111 6.646428 4.771558 3.124543 33 H 6.772990 3.363710 4.867332 4.242533 2.133720 34 H 4.137127 4.783515 5.734849 0.973610 3.221045 35 H 2.847044 2.274152 6.228863 3.356817 4.117576 36 H 2.454669 7.224261 10.620467 6.052893 6.858121 37 H 4.432993 8.679337 11.347255 6.561950 7.240592 38 H 6.778609 10.754532 12.657847 7.960111 8.731480 39 H 7.115208 9.727672 9.768491 5.788832 7.436901 40 H 4.914385 7.362521 7.999948 3.634574 5.621612 41 H 6.572366 4.511605 2.587774 2.245232 3.716106 42 H 8.874958 4.501434 2.594888 5.985287 6.036952 43 H 7.357897 2.554766 4.506000 5.763634 5.389176 44 H 4.133473 2.332133 6.139602 3.359887 2.075992 45 H 3.537270 3.865475 6.737852 2.713012 2.044062 46 H 4.210325 4.653536 5.518407 2.610523 5.164438 47 H 3.469024 4.387678 6.610486 3.935648 5.954217 48 H 4.613147 3.478432 4.914598 3.343604 5.238723 6 7 8 9 10 6 N 0.000000 7 N 2.261668 0.000000 8 N 4.460289 6.420377 0.000000 9 N 9.116690 11.207103 7.625259 0.000000 10 C 1.319938 1.359452 5.744829 9.896184 0.000000 11 C 2.203750 1.320727 5.643164 11.272247 2.087479 12 C 2.435939 3.601438 3.344667 9.964414 3.472906 13 C 3.302792 4.373188 2.957417 9.972258 4.272859 14 C 4.627914 5.867176 2.474972 10.038511 5.724064 15 C 5.746720 6.875651 3.182871 10.375878 6.758237 16 C 4.746791 6.430610 1.302560 8.885672 6.005666 17 C 6.066864 8.062131 2.305047 7.760445 7.385151 18 C 5.264045 7.371659 1.379581 6.862640 6.569555 19 C 8.192825 10.340413 6.482988 1.159675 9.057898 20 C 5.627445 7.855794 2.463287 5.387979 6.854494 21 C 6.510172 8.763631 3.726215 4.831173 7.699354 22 C 7.218553 9.473617 4.871006 3.508488 8.300216 23 C 7.146023 9.356875 5.080062 2.595384 8.131410 24 C 6.348464 8.508713 4.247567 3.510076 7.331055 25 C 5.538335 7.719136 2.868392 4.832885 6.652256 26 C 4.004121 4.280379 4.422999 11.315557 4.599588 27 C 4.347288 4.330715 5.191360 11.492722 4.675893 28 C 5.411903 4.865602 6.542522 12.808252 5.492117 29 C 6.105441 5.331218 7.211452 13.891134 6.172659 30 C 5.867058 5.286519 6.683433 13.754169 6.114834 31 C 4.884776 4.780558 5.352222 12.531372 5.377496 32 H 2.098960 2.151019 6.376181 9.609384 1.080721 33 H 3.231869 2.148050 6.120315 12.211142 3.147167 34 H 3.246999 4.988352 1.937976 8.134070 4.363504 35 H 5.105867 6.106375 3.316758 10.932284 6.143080 36 H 6.937388 8.959939 3.347597 7.717580 8.244885 37 H 6.873481 9.084072 4.065300 5.634838 8.089234 38 H 8.036160 10.275895 5.828126 3.489851 9.087935 39 H 6.612442 8.656127 4.887925 3.492747 7.471450 40 H 5.152773 7.216414 2.524710 5.646793 6.236728 41 H 4.136877 4.400099 4.942320 10.693128 4.476238 42 H 7.042228 6.039064 8.286295 14.894170 6.981806 43 H 6.665491 5.968013 7.441316 14.662464 6.889563 44 H 3.260257 3.972146 4.039059 10.878869 4.124472 45 H 2.515582 4.194347 2.734623 9.116583 3.750686 46 H 5.640221 6.899339 3.003194 9.652869 6.634582 47 H 6.653069 7.873735 3.486201 10.574116 7.728572 48 H 6.077374 6.861658 4.185607 11.333062 6.940707 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.342413 1.553605 0.000000 14 C 4.761194 2.549889 1.563993 0.000000 15 C 5.837104 3.921424 2.559830 1.535488 0.000000 16 C 5.440790 2.967316 2.521390 1.506388 2.487607 17 C 7.217572 4.773358 4.810856 3.917149 4.684898 18 C 6.661430 4.353890 4.257682 3.669278 4.360453 19 C 10.317951 8.893312 8.893272 8.911127 9.277856 20 C 7.362363 5.317590 5.263267 4.931979 5.495714 21 C 8.331173 6.337129 6.493592 6.138028 6.787779 22 C 9.200684 7.409357 7.556222 7.334647 7.902965 23 C 9.203080 7.604042 7.591154 7.529365 7.943093 24 C 8.334885 6.780108 6.573048 6.590060 6.879293 25 C 7.371670 5.594318 5.324977 5.230494 5.568285 26 C 3.217864 2.512196 1.526229 2.538023 3.004357 27 C 3.596723 3.566609 2.532748 3.629339 3.683130 28 C 4.231492 4.701506 3.806300 4.779393 4.686917 29 C 4.541620 5.063099 4.350555 5.133834 5.128689 30 C 4.241950 4.382807 3.848994 4.427767 4.661851 31 C 3.585160 3.107851 2.563075 3.125027 3.627260 32 H 3.130882 4.459223 5.201422 6.632895 7.612509 33 H 1.080518 2.856851 3.532225 4.814568 5.835276 34 H 4.351557 2.648826 1.924647 2.495961 3.085072 35 H 4.879876 2.752037 2.166748 1.092272 2.154951 36 H 8.142189 5.731507 5.869897 4.953896 5.684862 37 H 8.570228 6.485164 6.781686 6.303453 7.067824 38 H 10.028871 8.261724 8.512660 8.264348 8.883799 39 H 8.587409 7.243964 6.918336 7.065664 7.216476 40 H 6.838016 5.128282 4.621568 4.608489 4.789076 41 H 3.895377 3.805379 2.724307 3.871223 3.833623 42 H 5.365273 6.107582 5.433388 6.185692 6.096962 43 H 4.901241 5.065895 4.698206 5.102159 5.375140 44 H 2.739460 1.090527 2.189902 2.810984 4.229378 45 H 3.310230 1.090397 2.180586 2.759674 4.196266 46 H 6.014029 4.218032 2.779526 2.168787 1.091946 47 H 6.795762 4.716524 3.511102 2.172216 1.092438 48 H 5.800387 4.242907 2.824249 2.173796 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226552 1.365961 0.000000 19 C 7.735566 6.614203 5.702970 0.000000 20 C 3.596479 2.537590 1.474751 4.228305 0.000000 21 C 4.717057 3.035156 2.503614 3.719904 1.400046 22 C 5.972983 4.411877 3.775551 2.453689 2.420801 23 C 6.316763 5.203108 4.267269 1.435710 2.792596 24 C 5.538075 4.938972 3.764636 2.454371 2.420712 25 C 4.155352 3.756341 2.486692 3.720906 1.399616 26 C 3.866589 6.243159 5.750334 10.265483 6.752661 27 C 4.882980 7.242738 6.558725 10.508248 7.369587 28 C 6.138757 8.536331 7.912741 11.844929 8.751265 29 C 6.585565 8.990795 8.553134 12.888316 9.542860 30 C 5.873477 8.211966 7.955572 12.700057 9.081618 31 C 4.526789 6.845989 6.597982 11.456041 7.748335 32 H 6.799584 7.999861 7.096202 8.866272 7.171468 33 H 5.699145 7.612304 7.191463 11.226044 8.044301 34 H 2.462907 4.205590 3.185693 7.077144 3.780402 35 H 2.119923 4.266257 4.328780 9.791477 5.699082 36 H 3.490189 1.079737 2.208312 6.610872 2.939430 37 H 4.822868 2.753916 2.728972 4.585141 2.160755 38 H 6.860082 5.077968 4.649082 2.674446 3.403836 39 H 6.179652 5.875457 4.633394 2.675644 3.403793 40 H 3.777298 4.022268 2.685838 4.594611 2.150442 41 H 4.905340 7.146720 6.288480 9.751734 6.912421 42 H 7.650924 10.058694 9.631114 13.907410 10.614942 43 H 6.516447 8.769541 8.653815 13.590385 9.854858 44 H 3.359331 5.097771 4.953114 9.791343 6.061142 45 H 2.575649 3.926558 3.505749 8.032401 4.421521 46 H 2.772010 4.808279 4.204371 8.591927 5.104550 47 H 2.697876 4.501913 4.416634 9.466581 5.610839 48 H 3.440280 5.717003 5.413284 10.251196 6.539384 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407727 1.399509 0.000000 24 C 2.788422 2.425814 1.398940 0.000000 25 C 2.413845 2.788740 2.407910 1.386163 0.000000 26 C 8.008238 9.045863 9.003524 7.910635 6.707527 27 C 8.683712 9.587308 9.346139 8.140934 7.064485 28 C 10.066936 10.970839 10.707247 9.482095 8.429804 29 C 10.820820 11.824389 11.687870 10.518349 9.384638 30 C 10.294280 11.398181 11.424098 10.348655 9.125630 31 C 8.937305 10.065449 10.151148 9.126068 7.870852 32 H 7.926082 8.358239 8.084557 7.338499 6.851836 33 H 9.042943 9.999423 10.059074 9.171844 8.125661 34 H 5.098398 5.984004 5.823817 4.714535 3.533867 35 H 6.793231 8.061572 8.386603 7.535244 6.162751 36 H 2.942444 4.261531 5.271853 5.280177 4.280232 37 H 1.084485 2.133636 3.385881 3.872658 3.401376 38 H 2.147264 1.083898 2.156825 3.407392 3.872608 39 H 3.872400 3.407518 2.156283 1.083987 2.147823 40 H 3.395020 3.872293 3.391176 2.142861 1.083569 41 H 8.245315 9.034008 8.660856 7.402940 6.428272 42 H 11.898941 12.891432 12.727053 11.537970 10.426081 43 H 11.020309 12.176372 12.285817 11.256878 10.001164 44 H 6.998201 8.150874 8.472112 7.719738 6.495271 45 H 5.339691 6.428463 6.725767 6.025118 4.851231 46 H 6.463417 7.450189 7.320437 6.160136 4.928846 47 H 6.816560 7.973397 8.115733 7.142446 5.826493 48 H 7.844927 8.947007 8.939265 7.825586 6.543449 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405874 1.385413 0.000000 29 C 2.824753 2.428697 1.385054 0.000000 30 C 2.442840 2.786051 2.381185 1.390394 0.000000 31 C 1.394816 2.379017 2.720870 2.393842 1.384225 32 H 5.571944 5.508251 6.292357 7.062182 7.113022 33 H 3.039648 3.519416 3.894502 3.886403 3.446541 34 H 3.197152 3.608492 4.993036 5.876708 5.635436 35 H 2.757149 4.038878 4.997486 5.053939 4.097871 36 H 7.296663 8.317820 9.606304 10.030233 9.206828 37 H 8.305167 9.121195 10.489789 11.129089 10.478262 38 H 10.017004 10.603174 11.987487 12.810809 12.338887 39 H 8.138946 8.185086 9.473570 10.602801 10.574569 40 H 5.903190 6.145490 7.489256 8.493186 8.325231 41 H 2.145679 1.081632 2.146293 3.402942 3.867578 42 H 3.907721 3.404380 2.147166 1.083162 2.162536 43 H 3.409881 3.868973 3.377846 2.162532 1.083423 44 H 2.748694 3.987610 4.922432 4.981008 4.053329 45 H 3.461210 4.469709 5.690404 6.120541 5.429211 46 H 3.332261 3.678688 4.772382 5.478455 5.250750 47 H 4.011275 4.743829 5.668724 5.992808 5.429059 48 H 2.669423 3.205935 3.958240 4.273911 3.879690 31 32 33 34 35 31 C 0.000000 32 H 6.416060 0.000000 33 H 2.987810 4.161779 0.000000 34 H 4.435532 4.999071 4.917620 0.000000 35 H 2.822250 7.125971 4.727866 3.497611 0.000000 36 H 7.843330 8.811889 8.542783 5.245355 5.211449 37 H 9.099420 8.382841 9.216754 5.628481 6.805443 38 H 10.991674 9.103196 10.832452 7.004528 8.928661 39 H 9.428096 7.388401 9.449598 5.000203 8.073232 40 H 7.128228 6.502141 7.550782 2.759165 5.623726 41 H 3.366858 5.164057 4.095907 3.167620 4.521585 42 H 3.386796 7.823025 4.648555 6.929916 6.061481 43 H 2.135383 7.906627 3.970999 6.557116 4.570398 44 H 2.817271 5.159698 2.705680 3.630526 2.567435 45 H 4.112163 4.598788 3.800772 2.535823 3.068446 46 H 4.260221 7.381334 6.168794 2.655890 3.061221 47 H 4.435375 8.581533 6.759786 3.899475 2.514263 48 H 3.079904 7.835946 5.637895 3.749922 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336920 0.000000 38 H 4.727229 2.458313 0.000000 39 H 6.290645 4.956597 4.301994 0.000000 40 H 4.746154 4.297254 4.956169 2.472964 0.000000 41 H 8.222449 8.794389 10.072171 7.344556 5.464584 42 H 11.094215 12.212182 13.882304 11.581803 9.514988 43 H 9.715184 11.120421 13.085208 11.535333 9.242463 44 H 5.988136 7.000507 8.947228 8.244694 6.076921 45 H 4.832372 5.443600 7.240581 6.600529 4.560260 46 H 5.819282 6.901157 8.477559 6.381225 4.040770 47 H 5.393998 7.007785 8.907900 7.553238 5.154994 48 H 6.714854 8.126446 9.937836 8.086948 5.700692 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950580 2.519452 0.000000 44 H 4.470015 5.977798 4.533387 0.000000 45 H 4.538914 7.175628 6.084962 1.772482 0.000000 46 H 3.517955 6.438805 6.085488 4.761952 4.407626 47 H 4.912330 6.912818 6.009979 4.911675 4.850821 48 H 3.563307 5.175591 4.578497 4.426076 4.754441 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321845 0.0729807 0.0655240 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410850887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986318525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000199 0.000016 -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 7.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3664 3663. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3664 3663. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 0.000003638 0.000000451 0.000002197 2 9 -0.000000509 0.000004578 0.000001952 3 9 -0.000004013 -0.000000269 0.000000378 4 8 -0.000005966 0.000003152 -0.000000681 5 7 0.000000118 -0.000002723 -0.000005182 6 7 0.000008624 -0.000004746 0.000015025 7 7 -0.000011828 -0.000002309 -0.000002575 8 7 0.000003589 -0.000007668 -0.000000381 9 7 -0.000000891 -0.000002347 -0.000003139 10 6 0.000000552 -0.000004204 -0.000002531 11 6 0.000015808 0.000014873 -0.000008678 12 6 -0.000008735 -0.000008184 0.000002278 13 6 0.000003569 0.000004276 -0.000005049 14 6 -0.000002660 0.000000465 0.000004440 15 6 0.000000082 0.000002071 0.000002080 16 6 -0.000004618 -0.000000690 -0.000004216 17 6 -0.000001992 -0.000000223 0.000000492 18 6 -0.000001574 0.000004708 0.000001003 19 6 -0.000005930 -0.000001521 -0.000003203 20 6 -0.000001898 0.000001078 -0.000002841 21 6 -0.000003530 -0.000000792 -0.000001091 22 6 0.000010117 -0.000004560 -0.000000460 23 6 0.000003962 -0.000001912 0.000003246 24 6 0.000000414 -0.000003428 0.000005881 25 6 0.000000720 0.000000406 -0.000002554 26 6 -0.000001952 -0.000000202 0.000001000 27 6 -0.000000559 0.000002955 -0.000001991 28 6 0.000003365 -0.000000405 0.000002992 29 6 -0.000001631 0.000001340 0.000001245 30 6 -0.000000877 0.000000816 0.000000503 31 6 0.000002572 -0.000000212 0.000002679 32 1 0.000000068 -0.000001919 -0.000001286 33 1 0.000001817 -0.000001864 0.000002992 34 1 -0.000000725 0.000000801 0.000002785 35 1 0.000002622 0.000001551 0.000000336 36 1 0.000000112 0.000000989 0.000001257 37 1 -0.000001380 0.000000007 -0.000000481 38 1 0.000000691 -0.000001565 -0.000001460 39 1 -0.000002155 -0.000000860 -0.000001753 40 1 -0.000001794 -0.000000897 -0.000002759 41 1 -0.000000507 0.000000934 -0.000000885 42 1 -0.000000326 0.000002057 -0.000000373 43 1 0.000000294 0.000001477 0.000000448 44 1 0.000005216 0.000002320 -0.000003094 45 1 0.000003687 0.000000503 0.000000879 46 1 -0.000001597 -0.000000488 -0.000000751 47 1 -0.000002562 0.000000225 0.000000107 48 1 -0.000001426 0.000001956 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015808 RMS 0.000003798 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 0.000014175 RMS 0.000002433 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 4.34D-09 DEPred=-1.41D-10 R=-3.07D+01 Trust test=-3.07D+01 RLast= 7.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00059 0.00205 0.00237 0.00323 Eigenvalues --- 0.00362 0.00513 0.00672 0.00860 0.01024 Eigenvalues --- 0.01087 0.01366 0.01505 0.01655 0.01742 Eigenvalues --- 0.01823 0.01973 0.02021 0.02065 0.02099 Eigenvalues --- 0.02133 0.02152 0.02192 0.02203 0.02224 Eigenvalues --- 0.02253 0.02273 0.02294 0.02324 0.02433 Eigenvalues --- 0.02469 0.02704 0.03069 0.03391 0.03887 Eigenvalues --- 0.04480 0.04563 0.04800 0.04913 0.05250 Eigenvalues --- 0.05319 0.05547 0.05634 0.05842 0.06170 Eigenvalues --- 0.06792 0.07443 0.07807 0.08522 0.09449 Eigenvalues --- 0.10744 0.12036 0.12672 0.13356 0.13785 Eigenvalues --- 0.14075 0.14505 0.15082 0.15416 0.15640 Eigenvalues --- 0.15799 0.15893 0.15917 0.16072 0.16449 Eigenvalues --- 0.16733 0.17331 0.17837 0.18676 0.19506 Eigenvalues --- 0.20040 0.21050 0.21555 0.21712 0.22112 Eigenvalues --- 0.22403 0.22908 0.23227 0.23578 0.24424 Eigenvalues --- 0.24522 0.24815 0.24950 0.25083 0.26630 Eigenvalues --- 0.27148 0.27911 0.28360 0.28719 0.29095 Eigenvalues --- 0.30344 0.31065 0.32446 0.32639 0.33353 Eigenvalues --- 0.34160 0.34320 0.34620 0.34768 0.34903 Eigenvalues --- 0.35165 0.35224 0.35453 0.35481 0.35545 Eigenvalues --- 0.35675 0.35796 0.35806 0.36274 0.36683 Eigenvalues --- 0.36718 0.37553 0.37894 0.39656 0.40467 Eigenvalues --- 0.40931 0.41767 0.42180 0.43487 0.44385 Eigenvalues --- 0.44790 0.45809 0.46246 0.46839 0.46913 Eigenvalues --- 0.47839 0.48216 0.48725 0.50250 0.50810 Eigenvalues --- 0.51280 0.51971 0.52564 0.54778 0.57588 Eigenvalues --- 0.59044 0.63220 1.22475 Eigenvalue 1 is 3.16D-11 Eigenvector: D65 D67 D63 D76 D19 1 0.30333 0.29823 0.29437 -0.24302 0.22531 D66 D75 D18 D68 D64 1 0.22265 -0.22117 0.22064 0.21755 0.21368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-2.86613342D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02075 0.71657 0.37486 -0.01993 -0.09226 Iteration 1 RMS(Cart)= 0.00017377 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 3.27678 0.00000 -0.00001 0.00000 0.00000 3.27677 R2 3.24729 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53956 0.00000 -0.00001 0.00001 0.00000 2.53956 R5 2.65230 -0.00001 -0.00001 0.00001 -0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55524 0.00001 0.00003 0.00000 0.00003 2.55526 R8 2.54127 0.00001 0.00002 0.00000 0.00002 2.54129 R9 2.73404 0.00001 0.00003 0.00000 0.00003 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49581 -0.00001 -0.00003 0.00000 -0.00003 2.49579 R13 2.46148 0.00001 0.00001 0.00000 0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04227 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 -0.00001 0.00000 -0.00001 2.04188 R18 2.93589 -0.00001 -0.00001 -0.00001 -0.00002 2.93587 R19 2.06080 0.00000 0.00000 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00001 0.00001 2.95553 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71310 -0.00001 -0.00002 -0.00001 -0.00003 2.71307 R33 2.64570 0.00000 0.00001 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00001 0.00000 0.00001 2.64490 R35 2.61839 0.00001 0.00001 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 -0.00001 -0.00001 0.00000 -0.00002 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 -0.00001 0.00000 -0.00001 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00001 0.00000 0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78778 -0.00001 -0.00002 0.00000 -0.00002 1.78776 A7 1.78552 0.00000 0.00001 -0.00001 0.00000 1.78552 A8 1.95816 0.00000 -0.00001 0.00000 -0.00001 1.95815 A9 2.00962 0.00000 0.00001 0.00000 0.00001 2.00964 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 -0.00001 -0.00001 -0.00001 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14430 0.00000 -0.00002 0.00000 -0.00002 2.14428 A14 2.20984 0.00000 0.00002 0.00000 0.00002 2.20985 A15 1.95465 0.00000 -0.00003 0.00000 -0.00003 1.95462 A16 1.90239 0.00000 -0.00003 0.00000 -0.00004 1.90236 A17 1.85875 0.00000 -0.00001 0.00000 -0.00001 1.85874 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91782 0.00000 0.00003 0.00002 0.00005 1.91787 A20 1.89761 0.00000 0.00004 -0.00001 0.00004 1.89765 A21 1.91447 0.00000 -0.00001 0.00000 -0.00001 1.91446 A22 1.92938 0.00000 -0.00002 0.00001 -0.00001 1.92937 A23 1.86880 0.00000 0.00002 -0.00001 0.00001 1.86881 A24 1.91550 0.00001 0.00003 0.00000 0.00002 1.91553 A25 1.90779 -0.00001 -0.00004 0.00000 -0.00004 1.90775 A26 1.92730 0.00000 0.00002 0.00001 0.00003 1.92732 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92677 0.00001 0.00002 0.00000 0.00002 1.92679 A29 1.88492 0.00000 -0.00002 0.00000 -0.00002 1.88490 A30 1.91505 -0.00001 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88972 0.00000 0.00001 -0.00001 0.00000 1.88972 A33 1.92198 0.00000 0.00001 0.00000 0.00002 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00001 1.92620 A35 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A36 1.89908 0.00000 -0.00001 0.00000 -0.00001 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89122 0.00000 0.00000 0.00000 -0.00001 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14497 0.00000 -0.00001 0.00000 -0.00001 2.14496 A41 2.15354 0.00000 0.00001 0.00000 0.00002 2.15356 A42 1.92601 0.00000 0.00000 0.00000 -0.00001 1.92600 A43 2.11043 0.00000 -0.00001 0.00001 0.00000 2.11043 A44 2.24652 0.00000 0.00001 -0.00001 0.00000 2.24652 A45 1.99293 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 -0.00001 -0.00001 2.20849 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 A55 2.09987 0.00000 -0.00001 0.00000 -0.00001 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 -0.00001 2.09192 A58 2.09358 0.00000 0.00001 0.00000 0.00001 2.09360 A59 2.09767 0.00000 -0.00001 0.00000 -0.00001 2.09766 A60 2.08857 0.00000 0.00001 0.00000 0.00001 2.08857 A61 2.09480 0.00000 0.00001 0.00000 0.00001 2.09481 A62 2.09982 0.00000 -0.00001 0.00000 -0.00002 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08482 0.00000 -0.00001 0.00000 -0.00001 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00001 2.09221 A66 2.09877 0.00000 0.00000 -0.00001 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00001 0.00000 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 -0.00001 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00001 0.00000 0.00000 2.08299 A81 2.08411 0.00000 0.00001 0.00000 0.00001 2.08412 A82 2.05142 0.00000 -0.00001 0.00000 -0.00001 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14092 0.00000 0.00001 0.00000 0.00001 3.14093 A85 3.14257 0.00000 0.00000 0.00002 0.00002 3.14260 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.12807 0.00000 0.00004 0.00002 0.00006 3.12812 D3 0.00817 0.00000 0.00001 -0.00001 0.00000 0.00817 D4 -3.11229 0.00000 -0.00002 -0.00001 -0.00003 -3.11232 D5 1.24834 0.00000 -0.00002 -0.00005 -0.00007 1.24826 D6 -0.86629 0.00000 -0.00004 -0.00005 -0.00009 -0.86638 D7 -2.96647 0.00000 -0.00007 -0.00006 -0.00012 -2.96659 D8 0.00558 0.00000 -0.00003 0.00000 -0.00003 0.00555 D9 3.08549 0.00000 0.00004 -0.00001 0.00003 3.08552 D10 -0.00685 0.00000 0.00002 0.00000 0.00001 -0.00683 D11 3.14109 0.00000 0.00001 0.00001 0.00002 3.14111 D12 -3.08003 0.00000 -0.00006 0.00000 -0.00005 -3.08009 D13 0.06791 0.00000 -0.00006 0.00002 -0.00005 0.06786 D14 -1.59120 0.00000 -0.00012 -0.00001 -0.00014 -1.59134 D15 2.55009 0.00000 -0.00008 0.00000 -0.00008 2.55001 D16 0.50570 0.00000 -0.00011 0.00001 -0.00010 0.50560 D17 1.47523 0.00000 -0.00004 -0.00002 -0.00006 1.47517 D18 -0.66666 0.00000 0.00000 0.00000 0.00000 -0.66666 D19 -2.71105 0.00000 -0.00003 0.00000 -0.00002 -2.71107 D20 -0.00272 0.00000 0.00003 0.00001 0.00004 -0.00268 D21 3.13201 0.00000 0.00001 -0.00002 -0.00001 3.13200 D22 -0.00120 0.00000 -0.00002 -0.00001 -0.00003 -0.00122 D23 -3.13579 0.00000 0.00000 0.00002 0.00002 -3.13577 D24 0.00476 0.00000 0.00000 0.00001 0.00001 0.00477 D25 3.13971 0.00000 0.00001 -0.00001 0.00000 3.13971 D26 -0.00817 0.00000 -0.00003 0.00001 -0.00001 -0.00818 D27 -3.13617 0.00000 -0.00005 -0.00001 -0.00006 -3.13623 D28 0.01488 0.00000 0.00004 -0.00002 0.00001 0.01489 D29 -3.13699 0.00000 0.00003 -0.00001 0.00002 -3.13696 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-0.03066 0.00000 -0.00007 -0.00002 -0.00009 -0.03075 D49 -3.13926 0.00000 0.00001 -0.00001 0.00000 -3.13926 D50 2.04205 0.00000 -0.00010 -0.00002 -0.00012 2.04193 D51 -1.06655 0.00000 -0.00001 -0.00001 -0.00002 -1.06658 D52 -2.13217 0.00000 -0.00008 -0.00002 -0.00010 -2.13227 D53 1.04241 0.00000 0.00001 -0.00002 0.00000 1.04241 D54 1.00521 0.00000 0.00004 -0.00001 0.00003 1.00525 D55 3.10221 0.00000 0.00004 0.00000 0.00004 3.10225 D56 -1.08956 0.00000 0.00004 -0.00001 0.00003 -1.08953 D57 -1.13328 0.00000 0.00002 -0.00001 0.00001 -1.13327 D58 0.96372 0.00000 0.00003 -0.00001 0.00002 0.96373 D59 3.05513 0.00000 0.00002 -0.00001 0.00001 3.05514 D60 3.08313 0.00000 0.00002 0.00000 0.00001 3.08315 D61 -1.10306 0.00000 0.00002 0.00000 0.00002 -1.10304 D62 0.98836 0.00000 0.00001 0.00000 0.00001 0.98837 D63 2.36838 0.00000 -0.00007 0.00002 -0.00005 2.36833 D64 -0.78803 0.00000 -0.00004 0.00004 0.00000 -0.78803 D65 -1.76642 0.00000 -0.00006 0.00002 -0.00004 -1.76646 D66 1.36036 0.00000 -0.00003 0.00004 0.00001 1.36037 D67 0.30838 0.00000 -0.00006 0.00002 -0.00005 0.30833 D68 -2.84803 0.00000 -0.00003 0.00004 0.00001 -2.84802 D69 -0.01459 0.00000 -0.00003 0.00002 0.00000 -0.01459 D70 3.13815 0.00000 -0.00003 0.00001 -0.00002 3.13814 D71 3.10377 0.00000 0.00001 0.00002 0.00003 3.10380 D72 -0.02667 0.00000 0.00001 0.00001 0.00002 -0.02665 D73 2.83187 0.00000 0.00032 -0.00004 0.00028 2.83215 D74 -0.30793 0.00000 0.00031 -0.00003 0.00028 -0.30764 D75 -0.32138 0.00000 0.00031 -0.00002 0.00029 -0.32109 D76 2.82201 0.00000 0.00031 -0.00001 0.00030 2.82230 D77 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D78 -0.02916 0.00000 0.00002 0.00001 0.00002 -0.02914 D79 -0.01178 0.00000 0.00001 -0.00001 0.00000 -0.01178 D80 3.11065 0.00000 0.00002 0.00000 0.00002 3.11067 D81 -3.13524 0.00000 0.00001 -0.00001 0.00000 -3.13524 D82 0.00040 0.00000 -0.00002 0.00001 -0.00001 0.00040 D83 0.00811 0.00000 0.00000 0.00000 0.00001 0.00812 D84 -3.13943 0.00000 -0.00002 0.00002 0.00000 -3.13943 D85 0.00729 0.00000 -0.00002 0.00001 -0.00001 0.00729 D86 3.13904 0.00000 0.00001 0.00001 0.00002 3.13906 D87 -3.11538 0.00000 -0.00003 0.00000 -0.00003 -3.11541 D88 0.01637 0.00000 0.00000 -0.00001 -0.00001 0.01636 D89 3.13867 0.00000 0.00006 -0.00001 0.00006 3.13872 D90 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00689 0.00000 0.00004 0.00000 0.00003 0.00693 D92 -3.13083 0.00000 -0.00001 0.00000 -0.00001 -3.13084 D93 3.14091 0.00000 -0.00005 0.00000 -0.00005 3.14086 D94 0.00214 0.00000 -0.00005 0.00000 -0.00005 0.00208 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00456 D96 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D97 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D98 -3.13566 0.00000 0.00002 -0.00001 0.00001 -3.13565 D99 3.13873 0.00000 -0.00001 0.00001 0.00000 3.13873 D100 0.00311 0.00000 0.00002 -0.00001 0.00001 0.00312 D101 -3.10892 0.00000 0.00006 0.00001 0.00006 -3.10886 D102 0.02622 0.00000 0.00004 0.00000 0.00005 0.02627 D103 0.00145 0.00000 -0.00002 0.00000 -0.00003 0.00142 D104 3.13659 0.00000 -0.00004 0.00000 -0.00004 3.13655 D105 -0.02327 0.00000 -0.00003 0.00000 -0.00002 -0.02329 D106 3.10764 0.00000 -0.00005 -0.00001 -0.00006 3.10758 D107 -3.13284 0.00000 0.00006 0.00001 0.00007 -3.13277 D108 -0.00194 0.00000 0.00004 -0.00001 0.00003 -0.00191 D109 3.13966 0.00000 0.00002 0.00000 0.00002 3.13969 D110 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D111 0.00457 0.00000 0.00004 0.00001 0.00004 0.00461 D112 -3.13511 0.00000 0.00002 0.00001 0.00003 -3.13508 D113 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D114 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00000 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13971 0.00000 -0.00001 -0.00001 -0.00002 3.13969 D117 0.00056 0.00000 0.00001 0.00000 0.00000 0.00056 D118 3.14121 0.00000 -0.00001 -0.00001 -0.00002 3.14120 D119 -3.14016 0.00000 0.00002 0.00001 0.00002 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13203 0.00000 -0.00005 -0.00001 -0.00006 3.13198 D122 0.00094 0.00000 -0.00003 0.00001 -0.00002 0.00092 D123 -0.00864 0.00000 -0.00004 0.00000 -0.00004 -0.00868 D124 -3.13974 0.00000 -0.00002 0.00001 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000881 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-4.419332D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992106 7.926177 6.673682 2 9 0 -2.014851 10.809348 2.836346 3 9 0 2.403586 9.481293 -0.007288 4 8 0 1.073321 8.394714 4.462019 5 7 0 1.118732 11.163792 5.087797 6 7 0 2.143237 10.900628 5.930141 7 7 0 2.713909 12.533173 4.472632 8 7 0 -0.509838 7.358282 6.485079 9 7 0 3.787397 4.284678 11.983398 10 6 0 3.070930 11.746302 5.522153 11 6 0 1.479644 12.132257 4.227398 12 6 0 -0.105597 10.394828 5.142205 13 6 0 -0.065303 9.168627 4.189073 14 6 0 -1.364289 8.316372 4.369063 15 6 0 -1.369650 7.100446 3.431396 16 6 0 -1.497279 7.857312 5.797619 17 6 0 -2.208358 7.236601 8.038626 18 6 0 -0.889753 7.008695 7.764415 19 6 0 2.997214 4.747664 11.271989 20 6 0 0.110850 6.432132 8.681617 21 6 0 -0.107461 6.402929 10.064230 22 6 0 0.833248 5.848503 10.917199 23 6 0 2.017884 5.320012 10.391901 24 6 0 2.251840 5.352226 9.013043 25 6 0 1.301841 5.905449 8.168703 26 6 0 0.057823 9.654019 2.747341 27 6 0 1.183268 9.331035 1.991467 28 6 0 1.306153 9.807564 0.696409 29 6 0 0.343052 10.607187 0.103605 30 6 0 -0.785382 10.935840 0.846446 31 6 0 -0.906459 10.458284 2.140031 32 1 0 4.037451 11.801928 6.002461 33 1 0 0.820438 12.508956 3.458596 34 1 0 0.916356 7.957448 5.317637 35 1 0 -2.220449 8.952043 4.132491 36 1 0 -2.756592 7.023026 8.943975 37 1 0 -1.010497 6.831455 10.484944 38 1 0 0.658983 5.831251 11.986854 39 1 0 3.171045 4.943588 8.609183 40 1 0 1.477128 5.927165 7.099624 41 1 0 1.959038 8.713517 2.423649 42 1 0 0.474355 10.962745 -0.911076 43 1 0 -1.570778 11.558130 0.434485 44 1 0 -0.944898 11.045748 4.894987 45 1 0 -0.214885 10.059223 6.173897 46 1 0 -0.487743 6.482545 3.612466 47 1 0 -2.263868 6.495545 3.598415 48 1 0 -1.362051 7.422323 2.387641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898249 0.000000 3 F 8.727384 5.419647 0.000000 4 O 4.651739 4.243828 4.788002 0.000000 5 N 5.467738 3.874791 5.517386 2.839271 0.000000 6 N 5.980966 5.183589 6.110266 3.095110 1.352187 7 N 7.656868 5.292464 5.429545 4.451796 2.190484 8 N 2.553375 5.242916 7.426038 2.770082 4.368815 9 N 9.349613 12.645392 13.141395 8.990536 10.099173 10 C 7.258083 5.827230 6.012514 4.043200 2.083041 11 C 6.608477 3.987056 5.080733 3.766879 1.344794 12 C 4.095313 3.022261 5.800674 2.419288 1.446806 13 C 4.035237 2.884887 4.878792 1.403533 2.488037 14 C 2.848387 2.997896 5.891211 2.440639 3.845747 15 C 3.718415 3.811341 5.632964 2.950494 5.044451 16 C 1.733994 4.213257 7.179903 2.946288 4.275532 17 C 1.718385 6.313927 9.541771 4.990267 5.932938 18 C 2.539953 6.324292 8.795407 4.084180 5.335085 19 C 8.192638 11.533641 12.246702 7.961032 9.107119 20 C 3.986516 7.605644 9.489525 4.752166 6.026605 21 C 4.705027 8.677382 10.826687 6.061866 6.995302 22 C 6.079268 9.900597 11.619274 6.943354 7.894030 23 C 6.761453 10.172619 11.207504 6.746072 7.943032 24 C 6.292599 9.280971 9.921622 5.599773 7.103928 25 C 4.975581 7.967603 8.991514 4.470813 6.097186 26 C 5.263426 2.374592 3.622211 2.357373 2.980383 27 C 6.428880 3.623147 2.346652 2.644317 3.598670 28 C 7.598844 4.075779 1.343876 4.028669 4.599867 29 C 7.840727 3.615031 2.350689 4.942075 5.074807 30 C 6.919854 2.342498 3.607504 4.794212 4.654747 31 C 5.596023 1.355226 4.064712 3.683677 3.645335 32 H 8.055225 6.902164 6.646198 4.771597 3.124540 33 H 6.773044 3.363737 4.866770 4.242381 2.133716 34 H 4.137138 4.783525 5.734873 0.973612 3.220935 35 H 2.847017 2.274168 6.228930 3.356803 4.117593 36 H 2.454664 7.224232 10.620528 6.052907 6.858147 37 H 4.432935 8.679482 11.347446 6.562142 7.240991 38 H 6.778567 10.754656 12.658037 7.960287 8.731801 39 H 7.115225 9.727605 9.768486 5.788755 7.436604 40 H 4.914420 7.362416 7.999896 3.634393 5.621224 41 H 6.572405 4.511610 2.587770 2.245236 3.715865 42 H 8.875001 4.501428 2.594892 5.985290 6.036731 43 H 7.357910 2.554763 4.505994 5.763635 5.389089 44 H 4.133586 2.332099 6.139394 3.359858 2.075976 45 H 3.537319 3.865463 6.737762 2.713041 2.044069 46 H 4.210338 4.653563 5.518595 2.610564 5.164439 47 H 3.469050 4.387671 6.610666 3.935668 5.954223 48 H 4.613143 3.478422 4.914780 3.343594 5.238675 6 7 8 9 10 6 N 0.000000 7 N 2.261681 0.000000 8 N 4.460379 6.420435 0.000000 9 N 9.116796 11.207214 7.625273 0.000000 10 C 1.319937 1.359457 5.744898 9.896304 0.000000 11 C 2.203770 1.320713 5.643227 11.272345 2.087473 12 C 2.435966 3.601452 3.344747 9.964499 3.472919 13 C 3.302846 4.373168 2.957466 9.972349 4.272876 14 C 4.627967 5.867183 2.474984 10.038552 5.724090 15 C 5.746780 6.875619 3.182882 10.375954 6.758253 16 C 4.746861 6.430658 1.302564 8.885684 6.005719 17 C 6.066892 8.062177 2.305056 7.760423 7.385183 18 C 5.264098 7.371707 1.379582 6.862639 6.569602 19 C 8.192898 10.340486 6.482997 1.159676 9.057978 20 C 5.627492 7.855836 2.463288 5.387978 6.854537 21 C 6.510424 8.763902 3.726249 4.831161 7.699627 22 C 7.218780 9.473866 4.871037 3.508465 8.300468 23 C 7.146068 9.356916 5.080077 2.595372 8.131454 24 C 6.348294 8.508515 4.247556 3.510072 7.330854 25 C 5.538133 7.718912 2.868361 4.832886 6.652027 26 C 4.004148 4.280298 4.423046 11.315666 4.599570 27 C 4.347218 4.330442 5.191427 11.492862 4.675737 28 C 5.411788 4.865243 6.542592 12.808394 5.491899 29 C 6.105350 5.330927 7.211520 13.891260 6.172485 30 C 5.867026 5.286373 6.683489 13.754270 6.114755 31 C 4.884797 4.780508 5.352267 12.531463 5.377487 32 H 2.098957 2.151014 6.376265 9.609535 1.080719 33 H 3.231881 2.148043 6.120350 12.211218 3.147162 34 H 3.246953 4.988235 1.938028 8.134156 4.363419 35 H 5.105907 6.106396 3.316766 10.932303 6.143105 36 H 6.937385 8.959966 3.347606 7.717541 8.244890 37 H 6.873896 9.084530 4.065357 5.634823 8.089689 38 H 8.036502 10.276284 5.828164 3.489825 9.088327 39 H 6.612108 8.655740 4.887890 3.492761 7.471057 40 H 5.152351 7.215958 2.524638 5.646800 6.236263 41 H 4.136770 4.399766 4.942391 10.693283 4.476027 42 H 7.042107 6.038722 8.286369 14.894304 6.981590 43 H 6.665467 5.967905 7.441371 14.662555 6.889502 44 H 3.260242 3.972113 4.039192 10.878982 4.124438 45 H 2.515575 4.194349 2.734761 9.116684 3.750678 46 H 5.640312 6.899316 3.003216 9.652975 6.634620 47 H 6.653140 7.873721 3.486225 10.574199 7.728602 48 H 6.077413 6.861590 4.185614 11.333145 6.940697 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342370 1.553594 0.000000 14 C 4.761198 2.549908 1.564001 0.000000 15 C 5.837056 3.921434 2.559837 1.535488 0.000000 16 C 5.440848 2.967378 2.521413 1.506385 2.487599 17 C 7.217636 4.773391 4.810870 3.917148 4.684927 18 C 6.661488 4.353939 4.257710 3.669281 4.360479 19 C 10.318018 8.893376 8.893347 8.911160 9.277930 20 C 7.362411 5.317635 5.263306 4.931989 5.495757 21 C 8.331429 6.337317 6.493715 6.138062 6.787794 22 C 9.200915 7.409524 7.556341 7.334687 7.902997 23 C 9.203124 7.604093 7.591217 7.529399 7.943171 24 C 8.334717 6.780024 6.573032 6.590076 6.879408 25 C 7.371475 5.594202 5.324929 5.230494 5.568389 26 C 3.217734 2.512146 1.526223 2.538047 3.004387 27 C 3.596397 3.566507 2.532741 3.629401 3.683247 28 C 4.231097 4.701385 3.806288 4.779466 4.687063 29 C 4.541294 5.062990 4.350547 5.133905 5.128818 30 C 4.241768 4.382733 3.848988 4.427818 4.661928 31 C 3.585077 3.107806 2.563071 3.125056 3.627291 32 H 3.130869 4.459239 5.201466 6.632940 7.612559 33 H 1.080515 2.856854 3.532129 4.814534 5.835169 34 H 4.351430 2.648770 1.924646 2.495989 3.085155 35 H 4.879904 2.752045 2.166741 1.092270 2.154949 36 H 8.142238 5.731516 5.869900 4.953894 5.684903 37 H 8.570659 6.485471 6.781870 6.303503 7.067807 38 H 10.029224 8.261963 8.512818 8.264394 8.883810 39 H 8.587074 7.243779 6.918256 7.065659 7.216607 40 H 6.837606 5.128013 4.621415 4.608462 4.789220 41 H 3.895011 3.805268 2.724298 3.871287 3.833759 42 H 5.364912 6.107462 5.433379 6.185772 6.097112 43 H 4.901111 5.065833 4.698203 5.102209 5.375209 44 H 2.739449 1.090523 2.189883 2.811045 4.229411 45 H 3.310251 1.090395 2.180611 2.759725 4.196326 46 H 6.013984 4.218067 2.779562 2.168800 1.091947 47 H 6.795737 4.716549 3.511115 2.172223 1.092441 48 H 5.800294 4.242886 2.824232 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431672 0.000000 18 C 2.226551 1.365962 0.000000 19 C 7.735574 6.614184 5.702968 0.000000 20 C 3.596479 2.537585 1.474751 4.228304 0.000000 21 C 4.717075 3.035103 2.503614 3.719891 1.400047 22 C 5.973003 4.411844 3.775556 2.453664 2.420807 23 C 6.316779 5.203109 4.267281 1.435696 2.792608 24 C 5.538078 4.939001 3.764647 2.454366 2.420719 25 C 4.155344 3.756380 2.486702 3.720905 1.399620 26 C 3.866613 6.243171 5.750363 10.265572 6.752703 27 C 4.883030 7.242783 6.558781 10.508366 7.369655 28 C 6.138816 8.536380 7.912799 11.845048 8.751333 29 C 6.585623 8.990834 8.553185 12.888421 9.542919 30 C 5.873521 8.211984 7.955606 12.700137 9.081658 31 C 4.526817 6.845992 6.598003 11.456111 7.748365 32 H 6.799647 7.999895 7.096260 8.866378 7.171526 33 H 5.699178 7.612359 7.191502 11.226091 8.044331 34 H 2.462935 4.205621 3.185732 7.077216 3.780449 35 H 2.119920 4.266237 4.328768 9.791488 5.699075 36 H 3.490194 1.079736 2.208315 6.610840 2.939424 37 H 4.822899 2.753814 2.728969 4.585125 2.160756 38 H 6.860104 5.077909 4.649081 2.674419 3.403836 39 H 6.179638 5.875493 4.633398 2.675657 3.403792 40 H 3.777272 4.022333 2.685848 4.594618 2.150444 41 H 4.905394 7.146778 6.288546 9.751868 6.912502 42 H 7.650990 10.058741 9.631171 13.907520 10.615006 43 H 6.516492 8.769554 8.653845 13.590456 9.854893 44 H 3.359463 5.097882 4.953227 9.791438 6.061239 45 H 2.575758 3.926620 3.505841 8.032483 4.421601 46 H 2.772011 4.808327 4.204418 8.592032 5.104620 47 H 2.697882 4.501968 4.416681 9.466668 5.610905 48 H 3.440269 5.717023 5.413303 10.251274 6.539423 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407731 1.399501 0.000000 24 C 2.788418 2.425800 1.398937 0.000000 25 C 2.413844 2.788737 2.407917 1.386169 0.000000 26 C 8.008356 9.045983 9.003597 7.910635 6.707498 27 C 8.683852 9.587451 9.346239 8.140963 7.064484 28 C 10.067071 10.970977 10.707346 9.482128 8.429810 29 C 10.820943 11.824516 11.687956 10.518373 9.384638 30 C 10.294387 11.398290 11.424165 10.348660 9.125611 31 C 8.937406 10.065552 10.151206 9.126060 7.870818 32 H 7.926377 8.358518 8.084619 7.338301 6.851615 33 H 9.043172 9.999628 10.059101 9.171673 8.125464 34 H 5.098518 5.984117 5.823881 4.714523 3.533819 35 H 6.793249 8.061594 8.386617 7.535240 6.162733 36 H 2.942344 4.261464 5.271847 5.280222 4.280293 37 H 1.084486 2.133644 3.385884 3.872655 3.401378 38 H 2.147263 1.083896 2.156815 3.407377 3.872603 39 H 3.872395 3.407507 2.156284 1.083986 2.147818 40 H 3.395021 3.872292 3.391186 2.142873 1.083571 41 H 8.245466 9.034163 8.660969 7.402981 6.428281 42 H 11.899066 12.891562 12.727145 11.538003 10.426091 43 H 11.020408 12.176472 12.285876 11.256878 10.001144 44 H 6.998438 8.151085 8.472201 7.719696 6.495208 45 H 5.339917 6.428659 6.725841 6.025056 4.851139 46 H 6.463452 7.450244 7.320545 6.160289 4.928990 47 H 6.816556 7.973418 8.115832 7.142618 5.826665 48 H 7.844946 8.947044 8.939343 7.825692 6.543539 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824752 2.428694 1.385055 0.000000 30 C 2.442839 2.786047 2.381184 1.390391 0.000000 31 C 1.394814 2.379016 2.720869 2.393842 1.384226 32 H 5.571962 5.508152 6.292192 7.062046 7.112968 33 H 3.039429 3.518990 3.893985 3.885947 3.446255 34 H 3.197163 3.608515 4.993057 5.876727 5.635448 35 H 2.757161 4.038924 4.997549 5.054004 4.097921 36 H 7.296665 8.317858 9.606346 10.030261 9.206832 37 H 8.305341 9.121385 10.489972 11.129261 10.478421 38 H 10.017163 10.603354 11.987663 12.810972 12.339032 39 H 8.138888 8.185054 9.473546 10.602771 10.574520 40 H 5.903070 6.145400 7.489185 8.493116 8.325143 41 H 2.145679 1.081632 2.146289 3.402940 3.867574 42 H 3.907720 3.404379 2.147170 1.083162 2.162533 43 H 3.409880 3.868968 3.377842 2.162526 1.083422 44 H 2.748589 3.987450 4.922234 4.980812 4.053173 45 H 3.461191 4.469654 5.690322 6.120457 5.429148 46 H 3.332316 3.678832 4.772546 5.478595 5.250837 47 H 4.011301 4.743947 5.668876 5.992940 5.429132 48 H 2.669436 3.206054 3.958402 4.274056 3.879772 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987648 4.161768 0.000000 34 H 4.435539 4.999024 4.917464 0.000000 35 H 2.822273 7.126005 4.727870 3.497619 0.000000 36 H 7.843318 8.811891 8.542830 5.245381 5.211423 37 H 9.099576 8.383319 9.217153 5.628650 6.805479 38 H 10.991814 9.103625 10.832775 7.004672 8.928690 39 H 9.428034 7.387996 9.449270 5.000125 8.073208 40 H 7.128119 6.501682 7.550384 2.758984 5.623686 41 H 3.366856 5.163912 4.095471 3.167647 4.521631 42 H 3.386795 7.822843 4.648072 6.929938 6.061556 43 H 2.135385 7.906582 3.970797 6.557127 4.570450 44 H 2.817157 5.159662 2.705662 3.630495 2.567495 45 H 4.112128 4.598779 3.800782 2.535812 3.068464 46 H 4.260268 7.381415 6.168682 2.656019 3.061228 47 H 4.435397 8.581595 6.759704 3.899579 2.514261 48 H 3.079923 7.835974 5.637733 3.749983 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727113 2.458314 0.000000 39 H 6.290710 4.956593 4.301984 0.000000 40 H 4.746254 4.297257 4.956166 2.472963 0.000000 41 H 8.222504 8.794588 10.072363 7.344532 5.464498 42 H 11.094252 12.212356 13.882469 11.581784 9.514932 43 H 9.715181 11.120572 13.085344 11.535282 9.242379 44 H 5.988224 7.000871 8.947513 8.244549 6.076720 45 H 4.832401 5.443952 7.240847 6.600368 4.560020 46 H 5.819345 6.901157 8.477591 6.381402 4.040969 47 H 5.394073 7.007714 8.907876 7.553452 5.155247 48 H 6.714886 8.126440 9.937856 8.087068 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950575 2.519442 0.000000 44 H 4.469860 5.977586 4.533249 0.000000 45 H 4.538857 7.175531 6.084901 1.772501 0.000000 46 H 3.518133 6.438964 6.085564 4.762002 4.407721 47 H 4.912475 6.912977 6.010041 4.911734 4.850901 48 H 3.563440 5.175762 4.578568 4.426059 4.754467 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774203 1.771487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729804 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5423809710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4999273254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000115 -0.000023 0.000033 Rot= 1.000000 0.000001 -0.000002 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 8.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3297 3030. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3585 3396. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000000190 0.000002331 0.000000554 2 9 0.000000068 0.000001241 0.000001367 3 9 -0.000003274 0.000000903 0.000000832 4 8 -0.000002817 0.000000190 0.000001226 5 7 0.000000256 -0.000001217 0.000001943 6 7 0.000002165 -0.000001877 -0.000000417 7 7 -0.000000254 -0.000003937 0.000000666 8 7 0.000000205 -0.000002126 -0.000000951 9 7 -0.000002631 -0.000000618 -0.000004348 10 6 0.000002273 0.000001600 0.000001157 11 6 0.000002126 0.000003103 -0.000001476 12 6 0.000001641 0.000002598 -0.000001049 13 6 0.000000257 -0.000002243 0.000000746 14 6 -0.000000267 0.000000737 0.000000147 15 6 -0.000000858 0.000001077 0.000000124 16 6 -0.000000383 0.000002096 0.000000595 17 6 0.000000743 -0.000000070 -0.000001592 18 6 0.000000319 0.000001966 0.000002048 19 6 0.000004007 -0.000006567 0.000002716 20 6 0.000001227 0.000000183 -0.000002053 21 6 0.000000543 -0.000002720 0.000000522 22 6 -0.000001796 0.000000536 -0.000001465 23 6 0.000000739 -0.000001186 -0.000002129 24 6 -0.000001876 -0.000000975 -0.000002904 25 6 0.000000434 -0.000000538 0.000000966 26 6 -0.000000253 -0.000000191 -0.000000875 27 6 -0.000001499 0.000000079 0.000000653 28 6 0.000002484 -0.000000707 -0.000001326 29 6 0.000000137 0.000000871 0.000000675 30 6 -0.000001162 0.000001884 0.000001568 31 6 0.000000822 0.000001355 0.000002079 32 1 0.000001859 -0.000002746 -0.000000688 33 1 0.000001450 -0.000000342 0.000000755 34 1 -0.000001242 0.000000125 -0.000001288 35 1 0.000000703 0.000001369 0.000000489 36 1 -0.000000783 0.000000339 0.000000424 37 1 0.000000657 -0.000000149 0.000000446 38 1 0.000000505 -0.000001411 0.000000201 39 1 -0.000001044 -0.000002024 -0.000001122 40 1 -0.000001077 -0.000001414 -0.000000480 41 1 -0.000001042 0.000000155 -0.000001151 42 1 -0.000000423 0.000001102 -0.000000520 43 1 -0.000000312 0.000001852 0.000000744 44 1 -0.000000081 0.000001671 0.000000447 45 1 0.000001712 -0.000001084 0.000000991 46 1 -0.000001628 0.000001119 0.000000180 47 1 -0.000001293 0.000001814 0.000000628 48 1 -0.000001149 0.000001845 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001561 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 0.000004143 RMS 0.000000774 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -3.88D-09 DEPred=-4.42D-09 R= 8.79D-01 Trust test= 8.79D-01 RLast= 7.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00225 0.00243 0.00373 0.00433 Eigenvalues --- 0.00659 0.00673 0.00811 0.00863 0.00910 Eigenvalues --- 0.01419 0.01525 0.01662 0.01769 0.01849 Eigenvalues --- 0.01964 0.02002 0.02058 0.02065 0.02144 Eigenvalues --- 0.02164 0.02193 0.02195 0.02224 0.02255 Eigenvalues --- 0.02259 0.02280 0.02327 0.02397 0.02466 Eigenvalues --- 0.02513 0.02623 0.03288 0.03563 0.03811 Eigenvalues --- 0.04360 0.04586 0.04737 0.05055 0.05272 Eigenvalues --- 0.05543 0.05579 0.05814 0.06002 0.06394 Eigenvalues --- 0.06922 0.07593 0.07671 0.08136 0.09908 Eigenvalues --- 0.11362 0.11828 0.13251 0.13680 0.14132 Eigenvalues --- 0.14514 0.14892 0.15298 0.15382 0.15773 Eigenvalues --- 0.15842 0.15900 0.15929 0.16056 0.16390 Eigenvalues --- 0.17113 0.17378 0.17811 0.18262 0.19364 Eigenvalues --- 0.20391 0.21149 0.21590 0.21699 0.22072 Eigenvalues --- 0.22581 0.22855 0.23313 0.23663 0.24204 Eigenvalues --- 0.24594 0.24899 0.24907 0.25568 0.26489 Eigenvalues --- 0.27806 0.27875 0.28066 0.28907 0.29932 Eigenvalues --- 0.31320 0.31856 0.32571 0.32694 0.33433 Eigenvalues --- 0.34358 0.34485 0.34688 0.34706 0.35062 Eigenvalues --- 0.35154 0.35394 0.35451 0.35530 0.35602 Eigenvalues --- 0.35676 0.35757 0.35878 0.36087 0.36619 Eigenvalues --- 0.37446 0.37663 0.38094 0.39366 0.39722 Eigenvalues --- 0.40907 0.41770 0.42586 0.42986 0.44390 Eigenvalues --- 0.45039 0.45302 0.45797 0.46646 0.46968 Eigenvalues --- 0.47692 0.48236 0.49069 0.49668 0.50551 Eigenvalues --- 0.50856 0.51673 0.52402 0.54280 0.58304 Eigenvalues --- 0.58955 0.63495 1.25359 Eigenvalue 1 is 9.81D-10 Eigenvector: D19 D16 D102 D18 D15 1 -0.24364 -0.22563 -0.19748 -0.19493 -0.17692 D63 D101 D55 D65 D67 1 -0.17255 -0.17035 -0.16189 -0.15728 -0.15538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-2.83566666D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00366 0.01720 0.64259 0.35366 -0.00979 Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53956 0.00000 -0.00001 0.00000 0.00000 2.53955 R5 2.65229 0.00000 -0.00001 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 -0.00001 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 0.00000 0.00000 0.00000 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00001 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00001 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 -0.00001 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00001 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00000 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 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-0.00001 -0.00001 -0.00869 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.428626D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926184 6.673679 2 9 0 -2.014845 10.809344 2.836352 3 9 0 2.403576 9.481267 -0.007297 4 8 0 1.073322 8.394729 4.462037 5 7 0 1.118728 11.163841 5.087773 6 7 0 2.143251 10.900675 5.930093 7 7 0 2.713874 12.533249 4.472599 8 7 0 -0.509822 7.358286 6.485088 9 7 0 3.787375 4.284576 11.983404 10 6 0 3.070925 11.746371 5.522104 11 6 0 1.479610 12.132321 4.227379 12 6 0 -0.105591 10.394865 5.142191 13 6 0 -0.065297 9.168640 4.189077 14 6 0 -1.364272 8.316384 4.369075 15 6 0 -1.369616 7.100458 3.431412 16 6 0 -1.497259 7.857327 5.797631 17 6 0 -2.208355 7.236602 8.038624 18 6 0 -0.889743 7.008703 7.764429 19 6 0 2.997187 4.747578 11.272011 20 6 0 0.110859 6.432132 8.681633 21 6 0 -0.107462 6.402906 10.064248 22 6 0 0.833239 5.848470 10.917217 23 6 0 2.017874 5.319966 10.391923 24 6 0 2.251832 5.352193 9.013066 25 6 0 1.301848 5.905445 8.168727 26 6 0 0.057827 9.654013 2.747339 27 6 0 1.183262 9.331016 1.991461 28 6 0 1.306147 9.807543 0.696401 29 6 0 0.343048 10.607167 0.103599 30 6 0 -0.785386 10.935826 0.846443 31 6 0 -0.906455 10.458281 2.140033 32 1 0 4.037459 11.801985 6.002387 33 1 0 0.820387 12.509010 3.458588 34 1 0 0.916343 7.957445 5.317642 35 1 0 -2.220433 8.952048 4.132494 36 1 0 -2.756612 7.023019 8.943959 37 1 0 -1.010497 6.831432 10.484963 38 1 0 0.658967 5.831209 11.986872 39 1 0 3.171028 4.943540 8.609206 40 1 0 1.477138 5.927159 7.099649 41 1 0 1.959027 8.713485 2.423630 42 1 0 0.474343 10.962709 -0.911090 43 1 0 -1.570787 11.558105 0.434473 44 1 0 -0.944899 11.045778 4.894969 45 1 0 -0.214869 10.059267 6.173888 46 1 0 -0.487715 6.482556 3.612504 47 1 0 -2.263840 6.495561 3.598416 48 1 0 -1.361994 7.422343 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898235 0.000000 3 F 8.727368 5.419647 0.000000 4 O 4.651718 4.243818 4.788015 0.000000 5 N 5.467756 3.874770 5.517394 2.839294 0.000000 6 N 5.980991 5.183564 6.110244 3.095109 1.352185 7 N 7.656882 5.292441 5.429581 4.451839 2.190481 8 N 2.553377 5.242916 7.426035 2.770071 4.368858 9 N 9.349633 12.645430 13.141438 8.990573 10.099291 10 C 7.258106 5.827206 6.012514 4.043224 2.083040 11 C 6.608486 3.987034 5.080776 3.766926 1.344793 12 C 4.095330 3.022240 5.800673 2.419295 1.446804 13 C 4.035228 2.884876 4.878794 1.403531 2.488051 14 C 2.848377 2.997888 5.891203 2.440624 3.845755 15 C 3.718407 3.811333 5.632934 2.950470 5.044450 16 C 1.733991 4.213250 7.179895 2.946269 4.275550 17 C 1.718383 6.313919 9.541765 4.990254 5.932977 18 C 2.539955 6.324292 8.795411 4.084175 5.335130 19 C 8.192658 11.533682 12.246754 7.961075 9.107241 20 C 3.986523 7.605650 9.489535 4.752169 6.026665 21 C 4.705042 8.677401 10.826709 6.061879 6.995380 22 C 6.079281 9.900618 11.619302 6.943372 7.894117 23 C 6.761469 10.172647 11.207541 6.746102 7.943132 24 C 6.292606 9.280993 9.921654 5.599801 7.104020 25 C 4.975587 7.967616 8.991533 4.470828 6.097256 26 C 5.263416 2.374591 3.622209 2.357375 2.980391 27 C 6.428865 3.623146 2.346652 2.644328 3.598689 28 C 7.598830 4.075780 1.343874 4.028680 4.599872 29 C 7.840713 3.615034 2.350687 4.942082 5.074797 30 C 6.919840 2.342500 3.607505 4.794214 4.654732 31 C 5.596011 1.355225 4.064712 3.683675 3.645320 32 H 8.055249 6.902137 6.646172 4.771601 3.124538 33 H 6.773042 3.363715 4.866835 4.242428 2.133714 34 H 4.137109 4.783512 5.734882 0.973612 3.220990 35 H 2.847011 2.274160 6.228917 3.356787 4.117595 36 H 2.454654 7.224219 10.620523 6.052900 6.858195 37 H 4.432954 8.679502 11.347469 6.562152 7.241065 38 H 6.778581 10.754678 12.658067 7.960305 8.731890 39 H 7.115228 9.727630 9.768524 5.788790 7.436704 40 H 4.914423 7.362430 7.999915 3.634414 5.621293 41 H 6.572391 4.511609 2.587763 2.245258 3.715913 42 H 8.874986 4.501433 2.594890 5.985299 6.036726 43 H 7.357897 2.554770 4.505994 5.763639 5.389076 44 H 4.133602 2.332078 6.139397 3.359867 2.075975 45 H 3.537344 3.865446 6.737758 2.713034 2.044066 46 H 4.210316 4.653561 5.518585 2.610545 5.164446 47 H 3.469046 4.387649 6.610626 3.935649 5.954225 48 H 4.613137 3.478408 4.914723 3.343552 5.238645 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460419 6.420481 0.000000 9 N 9.116934 11.207373 7.625292 0.000000 10 C 1.319937 1.359457 5.744944 9.896468 0.000000 11 C 2.203771 1.320713 5.643271 11.272480 2.087475 12 C 2.435964 3.601447 3.344785 9.964588 3.472917 13 C 3.302842 4.373188 2.957474 9.972397 4.272885 14 C 4.627964 5.867192 2.474984 10.038573 5.724094 15 C 5.746763 6.875623 3.182869 10.375948 6.758247 16 C 4.746875 6.430677 1.302563 8.885701 6.005737 17 C 6.066944 8.062217 2.305059 7.760446 7.385234 18 C 5.264151 7.371758 1.379588 6.862656 6.569658 19 C 8.193040 10.340646 6.483020 1.159675 9.058144 20 C 5.627563 7.855907 2.463293 5.387992 6.854614 21 C 6.510520 8.763994 3.726262 4.831173 7.699729 22 C 7.218885 9.473972 4.871050 3.508481 8.300585 23 C 7.146185 9.357044 5.080094 2.595376 8.131588 24 C 6.348398 8.508636 4.247566 3.510072 7.330978 25 C 5.538209 7.719000 2.868368 4.832889 6.652117 26 C 4.004133 4.280317 4.423048 11.315710 4.599570 27 C 4.347209 4.330487 5.191424 11.492906 4.675751 28 C 5.411766 4.865269 6.542591 12.808438 5.491895 29 C 6.105318 5.330926 7.211520 13.891304 6.172463 30 C 5.866996 5.286359 6.683491 13.754315 6.114730 31 C 4.884769 4.780496 5.352269 12.531505 5.377465 32 H 2.098955 2.151017 6.376302 9.609711 1.080719 33 H 3.231880 2.148045 6.120386 12.211340 3.147163 34 H 3.246999 4.988306 1.938006 8.134198 4.363483 35 H 5.105903 6.106395 3.316770 10.932329 6.143104 36 H 6.937453 8.960017 3.347613 7.717581 8.244957 37 H 6.873988 9.084612 4.065373 5.634836 8.089783 38 H 8.036613 10.276394 5.828178 3.489846 9.088449 39 H 6.612218 8.655876 4.887897 3.492754 7.471193 40 H 5.152419 7.216047 2.524642 5.646799 6.236347 41 H 4.136788 4.399849 4.942390 10.693333 4.476076 42 H 7.042080 6.038726 8.286369 14.894349 6.981573 43 H 6.665443 5.967888 7.441375 14.662603 6.889479 44 H 3.260246 3.972101 4.039228 10.879070 4.124436 45 H 2.515578 4.194342 2.734803 9.116770 3.750677 46 H 5.640299 6.899335 3.003187 9.652952 6.634624 47 H 6.653134 7.873723 3.486223 10.574199 7.728602 48 H 6.077365 6.861562 4.185596 11.333132 6.940658 11 12 13 14 15 11 C 0.000000 12 C 2.523588 0.000000 13 C 3.342396 1.553601 0.000000 14 C 4.761210 2.549916 1.563994 0.000000 15 C 5.837063 3.921434 2.559821 1.535486 0.000000 16 C 5.440866 2.967397 2.521409 1.506383 2.487596 17 C 7.217669 4.773423 4.810871 3.917141 4.684914 18 C 6.661533 4.353978 4.257720 3.669283 4.360474 19 C 10.318155 8.893469 8.893400 8.911186 9.277931 20 C 7.362473 5.317683 5.263322 4.931994 5.495751 21 C 8.331509 6.337380 6.493743 6.138075 6.787792 22 C 9.201006 7.409591 7.556372 7.334699 7.902994 23 C 9.203234 7.604169 7.591258 7.529418 7.943170 24 C 8.334822 6.780093 6.573068 6.590090 6.879402 25 C 7.371554 5.594256 5.324955 5.230504 5.568386 26 C 3.217763 2.512147 1.526223 2.538040 3.004362 27 C 3.596451 3.566513 2.532743 3.629389 3.683210 28 C 4.231133 4.701382 3.806290 4.779459 4.687035 29 C 4.541303 5.062979 4.350545 5.133899 5.128798 30 C 4.241761 4.382717 3.848984 4.427813 4.661914 31 C 3.585071 3.107790 2.563065 3.125052 3.627279 32 H 3.130873 4.459236 5.201462 6.632935 7.612538 33 H 1.080513 2.856845 3.532156 4.814545 5.835177 34 H 4.351498 2.648801 1.924648 2.495961 3.085109 35 H 4.879904 2.752048 2.166731 1.092268 2.154946 36 H 8.142277 5.731553 5.869903 4.953883 5.684886 37 H 8.570731 6.485532 6.781897 6.303517 7.067809 38 H 10.029317 8.262031 8.512849 8.264406 8.883807 39 H 8.587193 7.243850 6.918295 7.065673 7.216598 40 H 6.837688 5.128067 4.621443 4.608475 4.789217 41 H 3.895098 3.805293 2.724309 3.871274 3.833711 42 H 5.364925 6.107453 5.433379 6.185765 6.097090 43 H 4.901100 5.065820 4.698201 5.102205 5.375196 44 H 2.739434 1.090525 2.189892 2.811054 4.229413 45 H 3.310243 1.090397 2.180610 2.759731 4.196328 46 H 6.014007 4.218071 2.779554 2.168797 1.091946 47 H 6.795740 4.716551 3.511100 2.172219 1.092441 48 H 5.800274 4.242862 2.824196 2.173781 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365964 0.000000 19 C 7.735595 6.614204 5.702986 0.000000 20 C 3.596483 2.537594 1.474754 4.228318 0.000000 21 C 4.717085 3.035120 2.503621 3.719899 1.400051 22 C 5.973013 4.411859 3.775563 2.453673 2.420812 23 C 6.316793 5.203126 4.267293 1.435701 2.792618 24 C 5.538086 4.939008 3.764653 2.454373 2.420720 25 C 4.155351 3.756386 2.486706 3.720915 1.399617 26 C 3.866608 6.243169 5.750370 10.265622 6.752716 27 C 4.883021 7.242778 6.558785 10.508418 7.369666 28 C 6.138809 8.536375 7.912803 11.845100 8.751344 29 C 6.585617 8.990828 8.553189 12.888471 9.542929 30 C 5.873516 8.211977 7.955609 12.700187 9.081669 31 C 4.526813 6.845987 6.598007 11.456159 7.748376 32 H 6.799659 7.999949 7.096313 8.866553 7.171601 33 H 5.699190 7.612378 7.191536 11.226214 8.044382 34 H 2.462902 4.205603 3.185722 7.077264 3.780452 35 H 2.119923 4.266234 4.328773 9.791518 5.699083 36 H 3.490189 1.079738 2.208324 6.610875 2.939447 37 H 4.822912 2.753834 2.728976 4.585131 2.160759 38 H 6.860114 5.077925 4.649087 2.674426 3.403841 39 H 6.179645 5.875496 4.633401 2.675660 3.403791 40 H 3.777279 4.022334 2.685851 4.594624 2.150440 41 H 4.905385 7.146776 6.288554 9.751925 6.912517 42 H 7.650984 10.058734 9.631175 13.907572 10.615017 43 H 6.516489 8.769549 8.653851 13.590508 9.854906 44 H 3.359482 5.097912 4.953263 9.791528 6.061284 45 H 2.575779 3.926662 3.505884 8.032572 4.421651 46 H 2.771995 4.808298 4.204396 8.592016 5.104596 47 H 2.697888 4.501963 4.416687 9.466674 5.610910 48 H 3.440263 5.717012 5.413295 10.251269 6.539412 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407734 1.399503 0.000000 24 C 2.788413 2.425796 1.398936 0.000000 25 C 2.413840 2.788735 2.407921 1.386169 0.000000 26 C 8.008382 9.046012 9.003634 7.910667 6.707518 27 C 8.683875 9.587480 9.346276 8.140996 7.064504 28 C 10.067094 10.971006 10.707383 9.482161 8.429830 29 C 10.820966 11.824543 11.687992 10.518404 9.384657 30 C 10.294410 11.398317 11.424200 10.348690 9.125630 31 C 8.937429 10.065577 10.151240 9.126088 7.870836 32 H 7.926483 8.358643 8.084758 7.338424 6.851699 33 H 9.043238 9.999705 10.059198 9.171766 8.125533 34 H 5.098532 5.984139 5.823916 4.714555 3.533837 35 H 6.793266 8.061611 8.386639 7.535256 6.162745 36 H 2.942377 4.261496 5.271879 5.280241 4.280310 37 H 1.084486 2.133640 3.385885 3.872651 3.401374 38 H 2.147262 1.083896 2.156817 3.407374 3.872601 39 H 3.872388 3.407502 2.156280 1.083984 2.147817 40 H 3.395017 3.872289 3.391187 2.142872 1.083571 41 H 8.245495 9.034198 8.661012 7.403019 6.428305 42 H 11.899090 12.891590 12.727182 11.538034 10.426110 43 H 11.020434 12.176501 12.285914 11.256909 10.001164 44 H 6.998500 8.151150 8.472275 7.719761 6.495258 45 H 5.339983 6.428726 6.725916 6.025122 4.851191 46 H 6.463431 7.450223 7.320527 6.160269 4.928972 47 H 6.816563 7.973423 8.115839 7.142620 5.826673 48 H 7.844941 8.947037 8.939336 7.825680 6.543529 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428692 1.385054 0.000000 30 C 2.442838 2.786046 2.381185 1.390394 0.000000 31 C 1.394814 2.379016 2.720871 2.393844 1.384226 32 H 5.571947 5.508144 6.292166 7.062009 7.112934 33 H 3.039471 3.519061 3.894043 3.885977 3.446262 34 H 3.197163 3.608522 4.993063 5.876729 5.635446 35 H 2.757150 4.038909 4.997537 5.053994 4.097911 36 H 7.296663 8.317854 9.606341 10.030253 9.206821 37 H 8.305367 9.121408 10.489996 11.129285 10.478445 38 H 10.017194 10.603385 11.987694 12.811001 12.339061 39 H 8.138923 8.185091 9.473583 10.602806 10.574554 40 H 5.903091 6.145420 7.489205 8.493136 8.325163 41 H 2.145680 1.081631 2.146284 3.402935 3.867573 42 H 3.907720 3.404378 2.147169 1.083163 2.162536 43 H 3.409882 3.868969 3.377843 2.162527 1.083423 44 H 2.748597 3.987460 4.922236 4.980805 4.053159 45 H 3.461189 4.469655 5.690317 6.120447 5.429135 46 H 3.332306 3.678814 4.772539 5.478594 5.250839 47 H 4.011270 4.743904 5.668837 5.992905 5.429100 48 H 2.669384 3.205985 3.958347 4.274016 3.879741 31 32 33 34 35 31 C 0.000000 32 H 6.416043 0.000000 33 H 2.987652 4.161773 0.000000 34 H 4.435535 4.999073 4.917524 0.000000 35 H 2.822265 7.125998 4.727866 3.497595 0.000000 36 H 7.843310 8.811967 8.542852 5.245371 5.211413 37 H 9.099600 8.383421 9.217211 5.628661 6.805499 38 H 10.991841 9.103759 10.832853 7.004694 8.928708 39 H 9.428066 7.388131 9.449377 5.000162 8.073223 40 H 7.128139 6.501754 7.550458 2.759003 5.623698 41 H 3.366856 5.163934 4.095565 3.167664 4.521616 42 H 3.386799 7.822810 4.648105 6.929941 6.061545 43 H 2.135389 7.906552 3.970794 6.557126 4.570441 44 H 2.817145 5.159663 2.705638 3.630519 2.567501 45 H 4.112115 4.598779 3.800769 2.535834 3.068470 46 H 4.260270 7.381400 6.168709 2.655969 3.061223 47 H 4.435371 8.581584 6.759703 3.899539 2.514249 48 H 3.079895 7.835918 5.637718 3.749927 2.474138 36 37 38 39 40 36 H 0.000000 37 H 2.336732 0.000000 38 H 4.727146 2.458309 0.000000 39 H 6.290724 4.956587 4.301980 0.000000 40 H 4.746265 4.297254 4.956164 2.472960 0.000000 41 H 8.222506 8.794617 10.072401 7.344575 5.464520 42 H 11.094243 12.212381 13.882500 11.581820 9.514952 43 H 9.715170 11.120598 13.085375 11.535317 9.242400 44 H 5.988255 7.000932 8.947580 8.244617 6.076770 45 H 4.832448 5.444017 7.240915 6.600435 4.560070 46 H 5.819313 6.901139 8.477569 6.381379 4.040952 47 H 5.394058 7.007726 8.907882 7.553448 5.155253 48 H 6.714869 8.126441 9.937850 8.087050 5.700797 41 42 43 44 45 41 H 0.000000 42 H 4.287617 0.000000 43 H 4.950575 2.519443 0.000000 44 H 4.469887 5.977581 4.533237 0.000000 45 H 4.538875 7.175523 6.084891 1.772506 0.000000 46 H 3.518097 6.438962 6.085566 4.762008 4.407720 47 H 4.912424 6.912937 6.010008 4.911733 4.850911 48 H 3.563358 5.175721 4.578544 4.426042 4.754449 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729796 0.0655221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5389174137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4964638799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000023 0.000006 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2899 1496. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000388 0.000002717 0.000000409 2 9 -0.000000347 0.000001881 0.000001293 3 9 -0.000002663 0.000000342 0.000000384 4 8 -0.000000196 0.000000921 -0.000000270 5 7 -0.000001378 -0.000003026 0.000000185 6 7 0.000002340 -0.000000371 0.000000389 7 7 0.000000240 -0.000002833 0.000000120 8 7 -0.000000640 -0.000000803 0.000004089 9 7 -0.000002296 -0.000001942 -0.000002803 10 6 0.000002502 -0.000000750 -0.000000036 11 6 0.000004408 0.000002013 0.000000165 12 6 -0.000000060 -0.000000587 0.000000362 13 6 0.000002738 0.000000948 0.000001440 14 6 -0.000000151 0.000000600 0.000000211 15 6 -0.000002497 0.000001614 -0.000000114 16 6 -0.000001621 0.000001497 -0.000001204 17 6 0.000001732 -0.000000301 0.000000678 18 6 0.000000741 0.000000272 -0.000000864 19 6 0.000002060 -0.000002632 -0.000001697 20 6 -0.000001759 -0.000000367 0.000001559 21 6 0.000000170 0.000000171 -0.000001912 22 6 0.000000036 -0.000001571 -0.000001148 23 6 -0.000000996 -0.000001974 -0.000000261 24 6 -0.000000940 -0.000000825 -0.000002180 25 6 0.000000540 -0.000002041 -0.000000370 26 6 -0.000000785 0.000000874 0.000000814 27 6 -0.000000258 -0.000000089 -0.000000129 28 6 0.000001874 -0.000000454 -0.000000954 29 6 -0.000002500 0.000001569 0.000000197 30 6 0.000000199 0.000001285 0.000000578 31 6 0.000000900 0.000001180 -0.000000207 32 1 0.000001384 -0.000001483 -0.000000599 33 1 0.000000967 0.000000555 0.000000277 34 1 -0.000001083 0.000000428 -0.000000362 35 1 -0.000001051 0.000001760 0.000000919 36 1 0.000001122 0.000000447 0.000000552 37 1 0.000000383 -0.000000246 0.000000210 38 1 0.000000262 -0.000001411 0.000000074 39 1 -0.000000230 -0.000002166 -0.000001802 40 1 -0.000000346 -0.000000859 -0.000000991 41 1 -0.000000499 0.000000153 0.000000151 42 1 -0.000000407 0.000001280 0.000000581 43 1 0.000000167 0.000001949 0.000001335 44 1 0.000000914 0.000000449 0.000000856 45 1 0.000001040 -0.000000555 0.000000245 46 1 -0.000000945 0.000000469 -0.000000217 47 1 -0.000001362 0.000001359 0.000000182 48 1 -0.000001323 0.000000550 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004408 RMS 0.000001318 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 0.000002977 RMS 0.000000635 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -1.28D-10 DEPred=-4.43D-10 R= 2.89D-01 Trust test= 2.89D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00242 0.00352 0.00448 0.00567 Eigenvalues --- 0.00633 0.00729 0.00879 0.00978 0.01127 Eigenvalues --- 0.01628 0.01712 0.01791 0.01820 0.01930 Eigenvalues --- 0.01973 0.02062 0.02070 0.02138 0.02154 Eigenvalues --- 0.02184 0.02190 0.02207 0.02228 0.02258 Eigenvalues --- 0.02322 0.02343 0.02386 0.02466 0.02490 Eigenvalues --- 0.02646 0.02767 0.03284 0.03560 0.04393 Eigenvalues --- 0.04549 0.04688 0.04956 0.05021 0.05327 Eigenvalues --- 0.05563 0.05808 0.05872 0.06233 0.06831 Eigenvalues --- 0.07378 0.07607 0.07747 0.08520 0.10477 Eigenvalues --- 0.11588 0.13180 0.13551 0.14109 0.14493 Eigenvalues --- 0.14892 0.15242 0.15303 0.15434 0.15797 Eigenvalues --- 0.15864 0.15910 0.16038 0.16103 0.16814 Eigenvalues --- 0.17409 0.17767 0.18180 0.18299 0.19529 Eigenvalues --- 0.20905 0.21516 0.21613 0.21997 0.22191 Eigenvalues --- 0.22644 0.23064 0.23382 0.23836 0.24519 Eigenvalues --- 0.24644 0.24906 0.25066 0.25868 0.26608 Eigenvalues --- 0.27410 0.28241 0.28590 0.29983 0.30180 Eigenvalues --- 0.31632 0.32042 0.32960 0.33154 0.33784 Eigenvalues --- 0.34377 0.34440 0.34788 0.34872 0.35082 Eigenvalues --- 0.35283 0.35459 0.35510 0.35556 0.35692 Eigenvalues --- 0.35722 0.35849 0.36065 0.36188 0.36588 Eigenvalues --- 0.37105 0.37933 0.38087 0.39757 0.39805 Eigenvalues --- 0.41471 0.41890 0.42663 0.42988 0.44461 Eigenvalues --- 0.45527 0.45750 0.46194 0.46694 0.47065 Eigenvalues --- 0.47907 0.48406 0.49313 0.49876 0.50294 Eigenvalues --- 0.50680 0.51674 0.52441 0.53926 0.58661 Eigenvalues --- 0.58984 0.63735 1.27228 Eigenvalue 1 is 1.42D-08 Eigenvector: D34 D5 D35 D6 D7 1 -0.25604 -0.25238 -0.23793 -0.22042 -0.21676 D33 D37 D38 D13 D16 1 -0.20559 -0.20068 -0.18257 0.17509 0.16069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-1.92858069D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08945 0.07492 0.01498 0.43824 0.38241 Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 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0.00001 -0.02330 D106 3.10757 0.00000 0.00001 0.00001 0.00002 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D111 0.00460 0.00000 0.00001 0.00000 0.00001 0.00460 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 -0.00001 0.00000 0.00000 3.13971 D117 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00001 0.00001 -0.00867 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.378527D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926205 6.673675 2 9 0 -2.014854 10.809346 2.836350 3 9 0 2.403557 9.481257 -0.007309 4 8 0 1.073318 8.394741 4.462042 5 7 0 1.118731 11.163824 5.087810 6 7 0 2.143235 10.900644 5.930151 7 7 0 2.713925 12.533185 4.472650 8 7 0 -0.509833 7.358286 6.485078 9 7 0 3.787410 4.284667 11.983395 10 6 0 3.070937 11.746310 5.522169 11 6 0 1.479656 12.132289 4.227413 12 6 0 -0.105598 10.394861 5.142202 13 6 0 -0.065298 9.168652 4.189077 14 6 0 -1.364278 8.316392 4.369066 15 6 0 -1.369615 7.100463 3.431405 16 6 0 -1.497267 7.857333 5.797620 17 6 0 -2.208361 7.236595 8.038611 18 6 0 -0.889751 7.008698 7.764414 19 6 0 2.997215 4.747640 11.271992 20 6 0 0.110849 6.432127 8.681617 21 6 0 -0.107470 6.402904 10.064230 22 6 0 0.833239 5.848480 10.917198 23 6 0 2.017881 5.319996 10.391904 24 6 0 2.251838 5.352220 9.013046 25 6 0 1.301843 5.905451 8.168708 26 6 0 0.057826 9.654027 2.747341 27 6 0 1.183262 9.331030 1.991462 28 6 0 1.306133 9.807536 0.696394 29 6 0 0.343023 10.607146 0.103585 30 6 0 -0.785404 10.935813 0.846435 31 6 0 -0.906462 10.458285 2.140032 32 1 0 4.037465 11.801911 6.002466 33 1 0 0.820453 12.508994 3.458609 34 1 0 0.916335 7.957472 5.317653 35 1 0 -2.220440 8.952057 4.132485 36 1 0 -2.756609 7.023002 8.943948 37 1 0 -1.010511 6.831422 10.484945 38 1 0 0.658968 5.831218 11.986854 39 1 0 3.171041 4.943580 8.609186 40 1 0 1.477130 5.927167 7.099629 41 1 0 1.959036 8.713517 2.423641 42 1 0 0.474310 10.962676 -0.911109 43 1 0 -1.570809 11.558086 0.434464 44 1 0 -0.944894 11.045787 4.894971 45 1 0 -0.214892 10.059253 6.173893 46 1 0 -0.487713 6.482564 3.612503 47 1 0 -2.263837 6.495562 3.598407 48 1 0 -1.361990 7.422335 2.387649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898220 0.000000 3 F 8.727358 5.419647 0.000000 4 O 4.651711 4.243819 4.788022 0.000000 5 N 5.467726 3.874801 5.517431 2.839273 0.000000 6 N 5.980946 5.183593 6.110308 3.095096 1.352187 7 N 7.656855 5.292490 5.429607 4.451789 2.190483 8 N 2.553375 5.242911 7.426031 2.770068 4.368833 9 N 9.349631 12.645399 13.141407 8.990536 10.099195 10 C 7.258066 5.827246 6.012569 4.043188 2.083042 11 C 6.608470 3.987083 5.080791 3.766886 1.344795 12 C 4.095306 3.022252 5.800689 2.419285 1.446805 13 C 4.035224 2.884877 4.878793 1.403530 2.488043 14 C 2.848377 2.997880 5.891193 2.440627 3.845750 15 C 3.718414 3.811330 5.632918 2.950473 5.044447 16 C 1.733990 4.213240 7.179886 2.946266 4.275530 17 C 1.718385 6.313914 9.541757 4.990247 5.932950 18 C 2.539956 6.324286 8.795402 4.084166 5.335099 19 C 8.192657 11.533654 12.246722 7.961039 9.107153 20 C 3.986522 7.605643 9.489528 4.752158 6.026626 21 C 4.705036 8.677389 10.826699 6.061862 6.995332 22 C 6.079277 9.900602 11.619287 6.943351 7.894058 23 C 6.761465 10.172626 11.207519 6.746074 7.943061 24 C 6.292605 9.280973 9.921631 5.599774 7.103953 25 C 4.975588 7.967604 8.991519 4.470812 6.097208 26 C 5.263409 2.374592 3.622209 2.357377 2.980404 27 C 6.428861 3.623148 2.346651 2.644332 3.598704 28 C 7.598819 4.075781 1.343873 4.028685 4.599910 29 C 7.840696 3.615034 2.350686 4.942086 5.074851 30 C 6.919823 2.342500 3.607503 4.794217 4.654781 31 C 5.595999 1.355225 4.064712 3.683677 3.645352 32 H 8.055204 6.902176 6.646239 4.771570 3.124541 33 H 6.773043 3.363774 4.866826 4.242393 2.133717 34 H 4.137099 4.783504 5.734891 0.973610 3.220945 35 H 2.847010 2.274149 6.228908 3.356791 4.117599 36 H 2.454663 7.224220 10.620514 6.052890 6.858168 37 H 4.432945 8.679493 11.347461 6.562139 7.241025 38 H 6.778577 10.754665 12.658054 7.960285 8.731832 39 H 7.115230 9.727608 9.768497 5.788761 7.436632 40 H 4.914423 7.362416 7.999899 3.634398 5.621249 41 H 6.572392 4.511610 2.587767 2.245261 3.715901 42 H 8.874968 4.501432 2.594889 5.985303 6.036785 43 H 7.357877 2.554769 4.505992 5.763640 5.389128 44 H 4.133594 2.332089 6.139400 3.359860 2.075975 45 H 3.537304 3.865449 6.737775 2.713028 2.044066 46 H 4.210320 4.653559 5.518572 2.610546 5.164435 47 H 3.469059 4.387648 6.610608 3.935651 5.954223 48 H 4.613150 3.478421 4.914705 3.343562 5.238663 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460383 6.420441 0.000000 9 N 9.116810 11.207217 7.625281 0.000000 10 C 1.319937 1.359456 5.744899 9.896307 0.000000 11 C 2.203770 1.320712 5.643246 11.272363 2.087475 12 C 2.435966 3.601450 3.344773 9.964532 3.472919 13 C 3.302840 4.373166 2.957474 9.972365 4.272872 14 C 4.627957 5.867181 2.474984 10.038560 5.724082 15 C 5.746757 6.875606 3.182862 10.375940 6.758232 16 C 4.746847 6.430651 1.302564 8.885694 6.005706 17 C 6.066898 8.062186 2.305054 7.760443 7.385188 18 C 5.264102 7.371713 1.379583 6.862651 6.569603 19 C 8.192925 10.340504 6.483009 1.159674 9.057996 20 C 5.627504 7.855846 2.463291 5.387988 6.854544 21 C 6.510449 8.763925 3.726255 4.831171 7.699648 22 C 7.218801 9.473884 4.871042 3.508477 8.300484 23 C 7.146089 9.356931 5.080085 2.595376 8.131468 24 C 6.348310 8.508524 4.247558 3.510074 7.330862 25 C 5.538144 7.718917 2.868364 4.832889 6.652030 26 C 4.004156 4.280316 4.423046 11.315675 4.599583 27 C 4.347241 4.330476 5.191423 11.492871 4.675766 28 C 5.411824 4.865301 6.542585 12.808404 5.491947 29 C 6.105389 5.330997 7.211511 13.891271 6.172541 30 C 5.867055 5.286429 6.683482 13.754281 6.114799 31 C 4.884807 4.780536 5.352264 12.531471 5.377506 32 H 2.098957 2.151013 6.376256 9.609526 1.080718 33 H 3.231882 2.148046 6.120373 12.211239 3.147165 34 H 3.246952 4.988237 1.938004 8.134168 4.363420 35 H 5.105903 6.106402 3.316772 10.932317 6.143105 36 H 6.937402 8.959987 3.347605 7.717570 8.244908 37 H 6.873924 9.084560 4.065367 5.634834 8.089715 38 H 8.036528 10.276307 5.828171 3.489839 9.088348 39 H 6.612127 8.655749 4.887891 3.492758 7.471066 40 H 5.152363 7.215965 2.524638 5.646801 6.236267 41 H 4.136795 4.399791 4.942391 10.693295 4.476052 42 H 7.042158 6.038810 8.286358 14.894316 6.981663 43 H 6.665503 5.967973 7.441365 14.662569 6.889556 44 H 3.260246 3.972111 4.039230 10.879026 4.124441 45 H 2.515574 4.194346 2.734785 9.116719 3.750678 46 H 5.640284 6.899301 3.003175 9.652940 6.634594 47 H 6.653124 7.873710 3.486214 10.574198 7.728586 48 H 6.077381 6.861567 4.185594 11.333120 6.940665 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342379 1.553596 0.000000 14 C 4.761207 2.549911 1.563998 0.000000 15 C 5.837058 3.921431 2.559827 1.535487 0.000000 16 C 5.440852 2.967383 2.521409 1.506382 2.487593 17 C 7.217653 4.773410 4.810870 3.917141 4.684909 18 C 6.661505 4.353963 4.257717 3.669281 4.360465 19 C 10.318049 8.893418 8.893370 8.911173 9.277920 20 C 7.362432 5.317666 5.263317 4.931992 5.495741 21 C 8.331461 6.337356 6.493732 6.138069 6.787780 22 C 9.200942 7.409560 7.556357 7.334692 7.902982 23 C 9.203151 7.604130 7.591235 7.529407 7.943157 24 C 8.334739 6.780056 6.573047 6.590080 6.879389 25 C 7.371495 5.594232 5.324943 5.230499 5.568373 26 C 3.217763 2.512151 1.526221 2.538038 3.004366 27 C 3.596440 3.566519 2.532742 3.629388 3.683212 28 C 4.231156 4.701398 3.806289 4.779449 4.687020 29 C 4.541360 5.063001 4.350544 5.133883 5.128775 30 C 4.241823 4.382737 3.848983 4.427798 4.661897 31 C 3.585109 3.107801 2.563063 3.125043 3.627274 32 H 3.130871 4.459239 5.201452 6.632923 7.612521 33 H 1.080516 2.856854 3.532141 4.814550 5.835181 34 H 4.351442 2.648772 1.924641 2.495964 3.085120 35 H 4.879917 2.752047 2.166737 1.092270 2.154951 36 H 8.142263 5.731541 5.869903 4.953886 5.684881 37 H 8.570696 6.485512 6.781889 6.303512 7.067798 38 H 10.029255 8.262002 8.512835 8.264400 8.883797 39 H 8.587098 7.243812 6.918272 7.065663 7.216587 40 H 6.837629 5.128044 4.621431 4.608467 4.789201 41 H 3.895049 3.805287 2.724306 3.871279 3.833725 42 H 5.364990 6.107477 5.433378 6.185747 6.097063 43 H 4.901174 5.065839 4.698199 5.102189 5.375178 44 H 2.739446 1.090526 2.189889 2.811059 4.229420 45 H 3.310250 1.090397 2.180606 2.759719 4.196315 46 H 6.013987 4.218063 2.779557 2.168796 1.091947 47 H 6.795740 4.716549 3.511107 2.172221 1.092442 48 H 5.800289 4.242876 2.824213 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735588 6.614203 5.702981 0.000000 20 C 3.596483 2.537590 1.474753 4.228315 0.000000 21 C 4.717081 3.035114 2.503618 3.719901 1.400048 22 C 5.973009 4.411855 3.775559 2.453675 2.420809 23 C 6.316787 5.203121 4.267288 1.435702 2.792613 24 C 5.538081 4.939005 3.764649 2.454372 2.420718 25 C 4.155349 3.756382 2.486703 3.720912 1.399618 26 C 3.866604 6.243165 5.750364 10.265589 6.752709 27 C 4.883018 7.242774 6.558779 10.508384 7.369659 28 C 6.138799 8.536367 7.912794 11.845066 8.751336 29 C 6.585603 8.990817 8.553178 12.888439 9.542919 30 C 5.873502 8.211968 7.955599 12.700155 9.081659 31 C 4.526803 6.845981 6.597999 11.456127 7.748367 32 H 6.799626 7.999896 7.096253 8.866384 7.171523 33 H 5.699188 7.612379 7.191523 11.226124 8.044355 34 H 2.462899 4.205592 3.185711 7.077234 3.780441 35 H 2.119923 4.266236 4.328774 9.791507 5.699084 36 H 3.490190 1.079737 2.208317 6.610866 2.939433 37 H 4.822908 2.753827 2.728974 4.585134 2.160758 38 H 6.860111 5.077922 4.649085 2.674428 3.403839 39 H 6.179641 5.875496 4.633399 2.675658 3.403791 40 H 3.777275 4.022330 2.685847 4.594623 2.150441 41 H 4.905387 7.146774 6.288549 9.751888 6.912510 42 H 7.650968 10.058721 9.631162 13.907540 10.615006 43 H 6.516473 8.769538 8.653839 13.590476 9.854895 44 H 3.359483 5.097917 4.953264 9.791490 6.061282 45 H 2.575756 3.926638 3.505863 8.032527 4.421632 46 H 2.771989 4.808286 4.204380 8.592000 5.104580 47 H 2.697886 4.501957 4.416677 9.466668 5.610899 48 H 3.440266 5.717011 5.413290 10.251255 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399503 0.000000 24 C 2.788416 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386168 0.000000 26 C 8.008369 9.045995 9.003610 7.910644 6.707505 27 C 8.683864 9.587463 9.346251 8.140972 7.064490 28 C 10.067082 10.970989 10.707358 9.482136 8.429814 29 C 10.820953 11.824527 11.687968 10.518379 9.384640 30 C 10.294397 11.398300 11.424176 10.348666 9.125614 31 C 8.937416 10.065560 10.151216 9.126066 7.870822 32 H 7.926392 8.358529 8.084622 7.338294 6.851604 33 H 9.043207 9.999658 10.059131 9.171698 8.125488 34 H 5.098514 5.984117 5.823891 4.714534 3.533825 35 H 6.793262 8.061605 8.386630 7.535248 6.162741 36 H 2.942361 4.261481 5.271865 5.280230 4.280298 37 H 1.084486 2.133642 3.385886 3.872653 3.401376 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872392 3.407504 2.156281 1.083985 2.147817 40 H 3.395017 3.872289 3.391186 2.142872 1.083571 41 H 8.245482 9.034178 8.660986 7.402993 6.428292 42 H 11.899077 12.891574 12.727158 11.538009 10.426092 43 H 11.020419 12.176484 12.285890 11.256885 10.001147 44 H 6.998491 8.151134 8.472249 7.719737 6.495248 45 H 5.339957 6.428696 6.725879 6.025090 4.851170 46 H 6.463413 7.450204 7.320508 6.160250 4.928952 47 H 6.816551 7.973412 8.115828 7.142609 5.826659 48 H 7.844932 8.947026 8.939321 7.825664 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379017 2.720872 2.393844 1.384227 32 H 5.571963 5.508165 6.292226 7.062093 7.113005 33 H 3.039464 3.519035 3.894046 3.886020 3.446321 34 H 3.197161 3.608526 4.993067 5.876730 5.635443 35 H 2.757150 4.038909 4.997528 5.053978 4.097895 36 H 7.296661 8.317850 9.606334 10.030245 9.206816 37 H 8.305357 9.121400 10.489987 11.129275 10.478434 38 H 10.017178 10.603369 11.987678 12.810987 12.339046 39 H 8.138897 8.185063 9.473554 10.602778 10.574527 40 H 5.903077 6.145406 7.489187 8.493116 8.325145 41 H 2.145680 1.081631 2.146285 3.402938 3.867574 42 H 3.907720 3.404379 2.147171 1.083163 2.162535 43 H 3.409882 3.868970 3.377844 2.162527 1.083423 44 H 2.748592 3.987456 4.922240 4.980815 4.053169 45 H 3.461191 4.469662 5.690332 6.120465 5.429149 46 H 3.332310 3.678816 4.772527 5.478576 5.250827 47 H 4.011276 4.743907 5.668822 5.992881 5.429084 48 H 2.669401 3.205993 3.958334 4.273995 3.879732 31 32 33 34 35 31 C 0.000000 32 H 6.416085 0.000000 33 H 2.987690 4.161771 0.000000 34 H 4.435530 4.999013 4.917478 0.000000 35 H 2.822255 7.125999 4.727889 3.497596 0.000000 36 H 7.843308 8.811908 8.542857 5.245356 5.211421 37 H 9.099590 8.383343 9.217193 5.628644 6.805496 38 H 10.991825 9.103643 10.832808 7.004673 8.928703 39 H 9.428041 7.387989 9.449296 5.000144 8.073215 40 H 7.128123 6.501669 7.550410 2.758998 5.623693 41 H 3.366857 5.163917 4.095507 3.167671 4.521622 42 H 3.386798 7.822909 4.648155 6.929943 6.061526 43 H 2.135388 7.906632 3.970870 6.557121 4.570423 44 H 2.817148 5.159668 2.705654 3.630499 2.567509 45 H 4.112120 4.598781 3.800781 2.535804 3.068460 46 H 4.260267 7.381369 6.168698 2.655982 3.061228 47 H 4.435369 8.581565 6.759716 3.899549 2.514258 48 H 3.079904 7.835924 5.637740 3.749942 2.474155 36 37 38 39 40 36 H 0.000000 37 H 2.336715 0.000000 38 H 4.727134 2.458312 0.000000 39 H 6.290715 4.956591 4.301983 0.000000 40 H 4.746253 4.297255 4.956165 2.472962 0.000000 41 H 8.222503 8.794607 10.072382 7.344546 5.464508 42 H 11.094233 12.212371 13.882486 11.581791 9.514931 43 H 9.715164 11.120587 13.085360 11.535290 9.242381 44 H 5.988265 7.000928 8.947565 8.244589 6.076758 45 H 4.832426 5.443994 7.240886 6.600402 4.560051 46 H 5.819301 6.901121 8.477552 6.381363 4.040931 47 H 5.394054 7.007713 8.907872 7.553440 5.155237 48 H 6.714871 8.126434 9.937841 8.087034 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.469874 5.977592 4.533249 0.000000 45 H 4.538873 7.175543 6.084904 1.772511 0.000000 46 H 3.518113 6.438940 6.085553 4.762010 4.407703 47 H 4.912439 6.912908 6.009990 4.911745 4.850897 48 H 3.563377 5.175694 4.578534 4.426064 4.754453 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414944698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990409225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000017 -0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000774 0.000000653 0.000001373 2 9 0.000000180 0.000002171 0.000001377 3 9 -0.000001523 0.000000039 -0.000000023 4 8 0.000000175 0.000001187 -0.000001686 5 7 0.000001370 -0.000000948 0.000000354 6 7 0.000001494 -0.000002229 0.000000222 7 7 0.000000203 -0.000001277 -0.000000533 8 7 0.000000888 -0.000000393 0.000000078 9 7 -0.000000457 -0.000002908 -0.000001931 10 6 0.000001911 -0.000000521 0.000000266 11 6 0.000001511 0.000001071 -0.000000858 12 6 0.000000405 0.000003062 -0.000000166 13 6 0.000000141 -0.000001378 0.000001348 14 6 0.000000263 0.000001599 -0.000000634 15 6 -0.000002101 0.000000468 -0.000000213 16 6 -0.000001077 0.000001567 0.000000857 17 6 0.000000831 0.000001140 0.000000616 18 6 -0.000000668 -0.000000195 0.000000370 19 6 -0.000000990 -0.000001783 -0.000002340 20 6 -0.000000517 -0.000000038 -0.000000889 21 6 0.000000159 -0.000000929 -0.000000158 22 6 -0.000000095 -0.000001063 -0.000000062 23 6 0.000000688 -0.000002186 -0.000000391 24 6 -0.000000584 -0.000001779 -0.000001665 25 6 0.000000048 -0.000000991 -0.000000751 26 6 0.000000040 0.000001131 -0.000000086 27 6 -0.000001261 0.000000308 0.000000553 28 6 0.000000163 0.000000615 -0.000001122 29 6 -0.000000909 0.000001196 0.000001159 30 6 -0.000000248 0.000001436 0.000000999 31 6 0.000000783 0.000000431 -0.000000280 32 1 0.000001768 -0.000002019 -0.000000035 33 1 0.000001928 -0.000000265 0.000001217 34 1 -0.000000596 -0.000001109 0.000000581 35 1 0.000000062 0.000000842 0.000000932 36 1 -0.000000084 0.000000961 0.000000495 37 1 0.000000822 -0.000000345 0.000000136 38 1 0.000000459 -0.000001367 -0.000000676 39 1 -0.000000699 -0.000001896 -0.000001528 40 1 -0.000000552 -0.000000983 -0.000000642 41 1 -0.000000681 -0.000000296 -0.000000283 42 1 -0.000000406 0.000001167 0.000000319 43 1 0.000000010 0.000001844 0.000001185 44 1 0.000000992 -0.000000040 0.000001506 45 1 0.000000751 -0.000000243 0.000000358 46 1 -0.000001293 0.000000855 -0.000000101 47 1 -0.000001155 0.000001879 0.000000392 48 1 -0.000001375 0.000001560 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003062 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 0.000001591 RMS 0.000000307 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -2.09D-11 DEPred=-2.38D-10 R= 8.79D-02 Trust test= 8.79D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00237 0.00340 0.00514 0.00569 Eigenvalues --- 0.00688 0.00796 0.01004 0.01123 0.01301 Eigenvalues --- 0.01574 0.01775 0.01815 0.01864 0.01972 Eigenvalues --- 0.02028 0.02091 0.02127 0.02151 0.02169 Eigenvalues --- 0.02183 0.02198 0.02224 0.02238 0.02255 Eigenvalues --- 0.02310 0.02377 0.02416 0.02478 0.02550 Eigenvalues --- 0.02801 0.02992 0.03578 0.04032 0.04305 Eigenvalues --- 0.04602 0.04906 0.05003 0.05208 0.05333 Eigenvalues --- 0.05550 0.05744 0.05944 0.06095 0.06994 Eigenvalues --- 0.07343 0.07733 0.08148 0.08521 0.10706 Eigenvalues --- 0.11531 0.13266 0.13522 0.14332 0.14622 Eigenvalues --- 0.14889 0.15265 0.15457 0.15570 0.15807 Eigenvalues --- 0.15862 0.15884 0.15987 0.16098 0.16707 Eigenvalues --- 0.17446 0.18158 0.18308 0.18947 0.19736 Eigenvalues --- 0.20991 0.21537 0.21743 0.22145 0.22397 Eigenvalues --- 0.22692 0.23207 0.23487 0.24118 0.24595 Eigenvalues --- 0.24689 0.24899 0.25081 0.26142 0.27315 Eigenvalues --- 0.27918 0.28452 0.29236 0.30007 0.30822 Eigenvalues --- 0.31665 0.32254 0.32597 0.33445 0.34107 Eigenvalues --- 0.34338 0.34532 0.34645 0.34991 0.35173 Eigenvalues --- 0.35453 0.35508 0.35536 0.35584 0.35634 Eigenvalues --- 0.35774 0.36044 0.36155 0.36329 0.36722 Eigenvalues --- 0.37707 0.37723 0.38099 0.39789 0.40066 Eigenvalues --- 0.40597 0.42103 0.42657 0.43114 0.44306 Eigenvalues --- 0.44989 0.45770 0.46234 0.46772 0.47159 Eigenvalues --- 0.47995 0.48257 0.49582 0.50040 0.50328 Eigenvalues --- 0.50715 0.51883 0.52674 0.54160 0.57657 Eigenvalues --- 0.59122 0.64027 1.24268 Eigenvalue 1 is 5.85D-07 Eigenvector: D16 D13 D15 D37 D36 1 0.28439 0.24723 0.22920 -0.22409 -0.21437 D14 D12 D7 D34 D6 1 0.21387 0.20998 -0.19942 -0.19791 -0.19659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-5.85206769D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.12939 -0.07010 0.01218 0.03003 1.15728 Iteration 1 RMS(Cart)= 0.00005042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 -0.00001 2.53955 R5 2.65229 0.00000 0.00000 -0.00001 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 -0.00001 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 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 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 -0.00001 -0.00001 1.86266 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90235 0.00000 0.00001 0.00000 0.00001 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 -0.00001 0.00000 -0.00002 1.91785 A20 1.89766 0.00000 0.00000 0.00001 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92936 0.00000 0.00001 0.00000 0.00001 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 -0.00001 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00001 0.00000 0.00001 2.14496 A41 2.15356 0.00000 -0.00001 0.00000 -0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11043 0.00000 -0.00001 0.00001 0.00000 2.11043 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 -0.00001 0.00000 2.20849 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 -0.00001 3.14092 A85 3.14258 0.00000 0.00000 0.00003 0.00003 3.14261 D1 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D2 3.12810 0.00000 0.00000 0.00000 0.00001 3.12811 D3 0.00819 0.00000 -0.00001 0.00001 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24828 0.00000 0.00004 0.00002 0.00005 1.24833 D6 -0.86636 0.00000 0.00003 0.00002 0.00005 -0.86631 D7 -2.96656 0.00000 0.00003 0.00002 0.00005 -2.96651 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08551 0.00000 0.00002 0.00003 0.00004 3.08555 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00684 D11 3.14111 0.00000 -0.00001 -0.00001 -0.00001 3.14110 D12 -3.08007 0.00000 -0.00002 -0.00003 -0.00005 -3.08012 D13 0.06787 0.00000 -0.00002 -0.00004 -0.00006 0.06781 D14 -1.59131 0.00000 -0.00001 -0.00003 -0.00004 -1.59135 D15 2.55003 0.00000 -0.00002 -0.00003 -0.00005 2.54998 D16 0.50562 0.00000 -0.00002 -0.00004 -0.00006 0.50555 D17 1.47518 0.00000 0.00001 0.00000 0.00001 1.47519 D18 -0.66666 0.00000 -0.00001 0.00001 0.00000 -0.66666 D19 -2.71108 0.00000 -0.00001 0.00000 -0.00001 -2.71109 D20 -0.00268 0.00000 -0.00001 0.00001 0.00000 -0.00268 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00122 0.00000 0.00001 -0.00001 0.00000 -0.00122 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00477 0.00000 0.00000 0.00001 0.00000 0.00477 D25 3.13972 0.00000 0.00000 0.00001 0.00001 3.13973 D26 -0.00819 0.00000 0.00000 0.00001 0.00000 -0.00818 D27 -3.13623 0.00000 0.00000 0.00000 -0.00001 -3.13623 D28 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D29 -3.13695 0.00000 0.00000 -0.00001 -0.00001 -3.13696 D30 0.94367 0.00000 0.00001 0.00003 0.00004 0.94371 D31 3.06662 0.00000 0.00001 0.00003 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0.00001 0.00002 2.04197 D51 -1.06657 0.00000 0.00001 0.00000 0.00001 -1.06656 D52 -2.13226 0.00000 0.00001 0.00001 0.00002 -2.13224 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04242 D54 1.00527 0.00000 -0.00002 0.00001 -0.00001 1.00526 D55 3.10227 0.00000 -0.00002 0.00001 -0.00001 3.10225 D56 -1.08951 0.00000 -0.00002 0.00000 -0.00001 -1.08952 D57 -1.13324 0.00000 -0.00002 0.00000 -0.00002 -1.13325 D58 0.96376 0.00000 -0.00002 0.00000 -0.00001 0.96374 D59 3.05517 0.00000 -0.00002 0.00000 -0.00002 3.05515 D60 3.08316 0.00000 -0.00001 0.00000 -0.00002 3.08315 D61 -1.10302 0.00000 -0.00001 0.00000 -0.00002 -1.10304 D62 0.98839 0.00000 -0.00001 0.00000 -0.00002 0.98837 D63 2.36832 0.00000 -0.00002 0.00000 -0.00002 2.36830 D64 -0.78805 0.00000 -0.00002 0.00001 -0.00001 -0.78806 D65 -1.76648 0.00000 -0.00002 0.00001 -0.00001 -1.76649 D66 1.36033 0.00000 -0.00002 0.00002 0.00000 1.36033 D67 0.30832 0.00000 -0.00002 0.00000 -0.00002 0.30830 D68 -2.84805 0.00000 -0.00002 0.00001 -0.00001 -2.84806 D69 -0.01462 0.00000 0.00001 -0.00001 0.00000 -0.01462 D70 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00001 0.00001 -0.02665 D73 2.83217 0.00000 0.00003 -0.00005 -0.00002 2.83215 D74 -0.30763 0.00000 0.00003 -0.00005 -0.00002 -0.30765 D75 -0.32109 0.00000 0.00004 -0.00006 -0.00002 -0.32111 D76 2.82230 0.00000 0.00004 -0.00006 -0.00002 2.82227 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13160 D78 -0.02914 0.00000 0.00000 -0.00001 -0.00001 -0.02915 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D81 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D82 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00001 0.01637 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00001 0.00000 0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00000 0.00001 3.13656 D105 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02329 D106 3.10759 0.00000 -0.00001 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 -0.00001 -0.00001 -0.00001 -0.00191 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 -0.00001 -3.14071 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 -0.00001 -0.00102 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00001 0.00092 D123 -0.00867 0.00000 -0.00001 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00001 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.976502D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992084 7.926233 6.673691 2 9 0 -2.014817 10.809360 2.836372 3 9 0 2.403557 9.481208 -0.007312 4 8 0 1.073339 8.394739 4.462055 5 7 0 1.118724 11.163848 5.087782 6 7 0 2.143239 10.900728 5.930127 7 7 0 2.713842 12.533292 4.472618 8 7 0 -0.509829 7.358280 6.485084 9 7 0 3.787369 4.284565 11.983362 10 6 0 3.070898 11.746443 5.522143 11 6 0 1.479598 12.132328 4.227377 12 6 0 -0.105585 10.394855 5.142210 13 6 0 -0.065276 9.168643 4.189087 14 6 0 -1.364259 8.316387 4.369071 15 6 0 -1.369604 7.100455 3.431415 16 6 0 -1.497260 7.857334 5.797628 17 6 0 -2.208354 7.236621 8.038627 18 6 0 -0.889748 7.008707 7.764421 19 6 0 2.997195 4.747581 11.271968 20 6 0 0.110848 6.432125 8.681621 21 6 0 -0.107455 6.402928 10.064238 22 6 0 0.833249 5.848488 10.917201 23 6 0 2.017866 5.319958 10.391895 24 6 0 2.251806 5.352157 9.013033 25 6 0 1.301820 5.905406 8.168701 26 6 0 0.057849 9.654016 2.747351 27 6 0 1.183274 9.331001 1.991465 28 6 0 1.306146 9.807504 0.696396 29 6 0 0.343045 10.607132 0.103596 30 6 0 -0.785375 10.935812 0.846449 31 6 0 -0.906435 10.458280 2.140044 32 1 0 4.037419 11.802100 6.002446 33 1 0 0.820380 12.508984 3.458564 34 1 0 0.916323 7.957438 5.317646 35 1 0 -2.220415 8.952053 4.132476 36 1 0 -2.756601 7.023042 8.943970 37 1 0 -1.010474 6.831485 10.484960 38 1 0 0.658992 5.831247 11.986859 39 1 0 3.170992 4.943484 8.609167 40 1 0 1.477093 5.927101 7.099620 41 1 0 1.959042 8.713476 2.423639 42 1 0 0.474335 10.962662 -0.911098 43 1 0 -1.570773 11.558099 0.434484 44 1 0 -0.944913 11.045752 4.895014 45 1 0 -0.214831 10.059230 6.173902 46 1 0 -0.487702 6.482555 3.612506 47 1 0 -2.263826 6.495558 3.598429 48 1 0 -1.361988 7.422327 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898213 0.000000 3 F 8.727354 5.419646 0.000000 4 O 4.651720 4.243813 4.788021 0.000000 5 N 5.467724 3.874738 5.517433 2.839289 0.000000 6 N 5.980975 5.183541 6.110319 3.095142 1.352186 7 N 7.656848 5.292396 5.429666 4.451852 2.190480 8 N 2.553377 5.242904 7.426025 2.770075 4.368866 9 N 9.349617 12.645384 13.141397 8.990525 10.099268 10 C 7.258086 5.827176 6.012612 4.043259 2.083042 11 C 6.608452 3.986988 5.080820 3.766921 1.344798 12 C 4.095291 3.022230 5.800701 2.419285 1.446806 13 C 4.035225 2.884874 4.878791 1.403526 2.488042 14 C 2.848387 2.997884 5.891178 2.440629 3.845750 15 C 3.718427 3.811345 5.632901 2.950485 5.044452 16 C 1.733994 4.213237 7.179880 2.946275 4.275546 17 C 1.718386 6.313904 9.541752 4.990252 5.932963 18 C 2.539954 6.324272 8.795395 4.084167 5.335125 19 C 8.192646 11.533634 12.246706 7.961024 9.107211 20 C 3.986518 7.605628 9.489520 4.752155 6.026665 21 C 4.705035 8.677368 10.826685 6.061850 6.995354 22 C 6.079274 9.900582 11.619273 6.943338 7.894091 23 C 6.761458 10.172610 11.207509 6.746066 7.943117 24 C 6.292597 9.280963 9.921629 5.599776 7.104029 25 C 4.975581 7.967596 8.991517 4.470817 6.097278 26 C 5.263409 2.374592 3.622207 2.357374 2.980381 27 C 6.428859 3.623148 2.346649 2.644331 3.598705 28 C 7.598817 4.075783 1.343870 4.028684 4.599899 29 C 7.840692 3.615034 2.350685 4.942083 5.074813 30 C 6.919818 2.342501 3.607502 4.794214 4.654730 31 C 5.595994 1.355227 4.064709 3.683672 3.645306 32 H 8.055237 6.902110 6.646295 4.771655 3.124541 33 H 6.773000 3.363656 4.866844 4.242404 2.133718 34 H 4.137086 4.783489 5.734886 0.973613 3.221005 35 H 2.847025 2.274147 6.228882 3.356790 4.117585 36 H 2.454663 7.224209 10.620511 6.052896 6.858178 37 H 4.432947 8.679464 11.347441 6.562120 7.241021 38 H 6.778575 10.754640 12.658036 7.960267 8.731853 39 H 7.115220 9.727604 9.768501 5.788768 7.436725 40 H 4.914416 7.362416 7.999906 3.634419 5.621338 41 H 6.572393 4.511611 2.587765 2.245263 3.715928 42 H 8.874964 4.501434 2.594886 5.985300 6.036745 43 H 7.357871 2.554770 4.505992 5.763636 5.389064 44 H 4.133522 2.332076 6.139450 3.359861 2.075983 45 H 3.537316 3.865456 6.737765 2.712993 2.044066 46 H 4.210343 4.653570 5.518549 2.610561 5.164451 47 H 3.469067 4.387668 6.610593 3.935659 5.954222 48 H 4.613156 3.478437 4.914693 3.343580 5.238663 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460458 6.420500 0.000000 9 N 9.116931 11.207374 7.625267 0.000000 10 C 1.319937 1.359456 5.744983 9.896479 0.000000 11 C 2.203773 1.320709 5.643279 11.272466 2.087477 12 C 2.435966 3.601449 3.344774 9.964542 3.472921 13 C 3.302859 4.373185 2.957472 9.972353 4.272900 14 C 4.627987 5.867190 2.474981 10.038540 5.724114 15 C 5.746799 6.875634 3.182857 10.375905 6.758284 16 C 4.746898 6.430678 1.302562 8.885678 6.005758 17 C 6.066944 8.062205 2.305056 7.760429 7.385234 18 C 5.264169 7.371762 1.379581 6.862640 6.569678 19 C 8.193030 10.340636 6.482996 1.159672 9.058145 20 C 5.627588 7.855923 2.463286 5.387979 6.854646 21 C 6.510507 8.763976 3.726250 4.831165 7.699721 22 C 7.218872 9.473958 4.871036 3.508473 8.300578 23 C 7.146194 9.357051 5.080076 2.595371 8.131609 24 C 6.348444 8.508674 4.247551 3.510066 7.331038 25 C 5.538271 7.719048 2.868359 4.832879 6.652189 26 C 4.004149 4.280313 4.423043 11.315663 4.599585 27 C 4.347256 4.330522 5.191420 11.492860 4.675806 28 C 5.411821 4.865324 6.542582 12.808393 5.491964 29 C 6.105356 5.330960 7.211506 13.891259 6.172509 30 C 5.867009 5.286357 6.683477 13.754269 6.114742 31 C 4.884772 4.780479 5.352258 12.531459 5.377464 32 H 2.098957 2.151016 6.376358 9.609746 1.080719 33 H 3.231883 2.148045 6.120378 12.211317 3.147166 34 H 3.247063 4.988345 1.937992 8.134167 4.363550 35 H 5.105915 6.106379 3.316773 10.932307 6.143108 36 H 6.937444 8.959999 3.347609 7.717558 8.244947 37 H 6.873947 9.084569 4.065361 5.634830 8.089744 38 H 8.036581 10.276363 5.828165 3.489840 9.088421 39 H 6.612283 8.655934 4.887884 3.492748 7.471277 40 H 5.152517 7.216124 2.524636 5.646790 6.236456 41 H 4.136842 4.399890 4.942390 10.693285 4.476141 42 H 7.042119 6.038764 8.286354 14.894304 6.981622 43 H 6.665442 5.967868 7.441360 14.662556 6.889474 44 H 3.260242 3.972113 4.039192 10.879009 4.124438 45 H 2.515559 4.194338 2.734774 9.116698 3.750665 46 H 5.640343 6.899354 3.003180 9.652907 6.634671 47 H 6.653162 7.873730 3.486198 10.574146 7.728632 48 H 6.077415 6.861589 4.185591 11.333091 6.940709 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761199 2.549909 1.563999 0.000000 15 C 5.837059 3.921433 2.559832 1.535485 0.000000 16 C 5.440859 2.967381 2.521411 1.506385 2.487594 17 C 7.217657 4.773396 4.810868 3.917146 4.684917 18 C 6.661530 4.353953 4.257710 3.669277 4.360461 19 C 10.318133 8.893418 8.893353 8.911153 9.277889 20 C 7.362478 5.317659 5.263308 4.931984 5.495731 21 C 8.331489 6.337337 6.493716 6.138062 6.787775 22 C 9.200987 7.409547 7.556341 7.334683 7.902972 23 C 9.203228 7.604131 7.591224 7.529393 7.943135 24 C 8.334838 6.780071 6.573043 6.590066 6.879362 25 C 7.371581 5.594246 5.324941 5.230487 5.568350 26 C 3.217745 2.512152 1.526221 2.538034 3.004370 27 C 3.596463 3.566530 2.532742 3.629377 3.683202 28 C 4.231161 4.701408 3.806289 4.779439 4.687012 29 C 4.541316 5.063000 4.350542 5.133876 5.128775 30 C 4.241748 4.382729 3.848982 4.427795 4.661903 31 C 3.585045 3.107794 2.563062 3.125039 3.627279 32 H 3.130873 4.459241 5.201488 6.632966 7.612592 33 H 1.080514 2.856854 3.532128 4.814514 5.835148 34 H 4.351514 2.648788 1.924630 2.495936 3.085085 35 H 4.879883 2.752044 2.166735 1.092269 2.154943 36 H 8.142262 5.731525 5.869901 4.953893 5.684893 37 H 8.570691 6.485476 6.781867 6.303506 7.067801 38 H 10.029286 8.261980 8.512815 8.264391 8.883790 39 H 8.587222 7.243838 6.918273 7.065648 7.216554 40 H 6.837736 5.128074 4.621439 4.608456 4.789172 41 H 3.895111 3.805306 2.724307 3.871268 3.833710 42 H 5.364942 6.107476 5.433376 6.185741 6.097063 43 H 4.901075 5.065826 4.698198 5.102187 5.375188 44 H 2.739460 1.090525 2.189893 2.811032 4.229403 45 H 3.310254 1.090397 2.180596 2.759729 4.196318 46 H 6.014006 4.218068 2.779561 2.168797 1.091946 47 H 6.795733 4.716544 3.511109 2.172217 1.092441 48 H 5.800283 4.242880 2.824222 2.173785 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226548 1.365963 0.000000 19 C 7.735573 6.614194 5.702973 0.000000 20 C 3.596477 2.537588 1.474752 4.228308 0.000000 21 C 4.717076 3.035114 2.503618 3.719898 1.400049 22 C 5.973002 4.411853 3.775559 2.453675 2.420808 23 C 6.316777 5.203114 4.267283 1.435699 2.792610 24 C 5.538071 4.938998 3.764645 2.454365 2.420717 25 C 4.155340 3.756377 2.486701 3.720904 1.399619 26 C 3.866603 6.243162 5.750356 10.265572 6.752699 27 C 4.883015 7.242772 6.558772 10.508367 7.369652 28 C 6.138796 8.536364 7.912787 11.845050 8.751328 29 C 6.585599 8.990812 8.553168 12.888421 9.542909 30 C 5.873499 8.211962 7.955589 12.700138 9.081648 31 C 4.526800 6.845974 6.597988 11.456110 7.748355 32 H 6.799692 7.999957 7.096348 8.866577 7.171651 33 H 5.699169 7.612360 7.191522 11.226183 8.044375 34 H 2.462881 4.205582 3.185701 7.077229 3.780436 35 H 2.119928 4.266248 4.328776 9.791496 5.699083 36 H 3.490193 1.079739 2.208320 6.610860 2.939433 37 H 4.822904 2.753833 2.728976 4.585134 2.160759 38 H 6.860104 5.077921 4.649085 2.674434 3.403839 39 H 6.179631 5.875487 4.633394 2.675648 3.403789 40 H 3.777268 4.022325 2.685846 4.594613 2.150442 41 H 4.905385 7.146774 6.288545 9.751873 6.912505 42 H 7.650965 10.058717 9.631154 13.907522 10.614997 43 H 6.516470 8.769531 8.653828 13.590458 9.854883 44 H 3.359437 5.097849 4.953209 9.791462 6.061236 45 H 2.575763 3.926635 3.505847 8.032497 4.421608 46 H 2.771999 4.808306 4.204388 8.591973 5.104579 47 H 2.697876 4.501957 4.416663 9.466624 5.610877 48 H 3.440265 5.717016 5.413287 10.251230 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788416 2.425800 1.398937 0.000000 25 C 2.413844 2.788736 2.407916 1.386166 0.000000 26 C 8.008353 9.045979 9.003598 7.910639 6.707501 27 C 8.683850 9.587449 9.346241 8.140969 7.064488 28 C 10.067068 10.970975 10.707349 9.482133 8.429812 29 C 10.820936 11.824511 11.687956 10.518375 9.384636 30 C 10.294379 11.398283 11.424164 10.348661 9.125610 31 C 8.937398 10.065543 10.151203 9.126059 7.870816 32 H 7.926487 8.358650 8.084802 7.338516 6.851800 33 H 9.043214 9.999682 10.059182 9.171765 8.125541 34 H 5.098505 5.984111 5.823890 4.714540 3.533830 35 H 6.793264 8.061605 8.386624 7.535241 6.162736 36 H 2.942365 4.261483 5.271860 5.280224 4.280295 37 H 1.084487 2.133642 3.385885 3.872654 3.401379 38 H 2.147262 1.083897 2.156819 3.407379 3.872604 39 H 3.872392 3.407505 2.156281 1.083985 2.147815 40 H 3.395020 3.872291 3.391184 2.142870 1.083571 41 H 8.245471 9.034167 8.660977 7.402992 6.428292 42 H 11.899061 12.891558 12.727146 11.538005 10.426089 43 H 11.020400 12.176466 12.285876 11.256879 10.001141 44 H 6.998430 8.151083 8.472218 7.719723 6.495229 45 H 5.339924 6.428663 6.725853 6.025073 4.851155 46 H 6.463417 7.450202 7.320492 6.160227 4.928935 47 H 6.816539 7.973393 8.115793 7.142565 5.826620 48 H 7.844928 8.947018 8.939305 7.825644 6.543499 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824749 2.428692 1.385056 0.000000 30 C 2.442838 2.786048 2.381188 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571974 5.508215 6.292252 7.062067 7.112953 33 H 3.039428 3.519040 3.894038 3.885962 3.446224 34 H 3.197150 3.608520 4.993061 5.876721 5.635432 35 H 2.757138 4.038890 4.997507 5.053958 4.097880 36 H 7.296659 8.317849 9.606332 10.030240 9.206810 37 H 8.305335 9.121379 10.489967 11.129252 10.478410 38 H 10.017158 10.603351 11.987660 12.810966 12.339025 39 H 8.138898 8.185066 9.473557 10.602779 10.574527 40 H 5.903083 6.145414 7.489194 8.493121 8.325149 41 H 2.145679 1.081631 2.146285 3.402937 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377846 2.162527 1.083423 44 H 2.748621 3.987499 4.922288 4.980854 4.053198 45 H 3.461185 4.469652 5.690326 6.120461 5.429150 46 H 3.332309 3.678802 4.772513 5.478570 5.250827 47 H 4.011280 4.743898 5.668817 5.992885 5.429095 48 H 2.669410 3.205989 3.958330 4.273998 3.879741 31 32 33 34 35 31 C 0.000000 32 H 6.416049 0.000000 33 H 2.987602 4.161774 0.000000 34 H 4.435517 4.999162 4.917516 0.000000 35 H 2.822242 7.126012 4.727827 3.497573 0.000000 36 H 7.843301 8.811962 8.542835 5.245349 5.211435 37 H 9.099565 8.383387 9.217172 5.628627 6.805499 38 H 10.991804 9.103739 10.832822 7.004664 8.928704 39 H 9.428039 7.388255 9.449385 5.000156 8.073206 40 H 7.128126 6.501898 7.550479 2.759015 5.623686 41 H 3.366856 5.164021 4.095546 3.167670 4.521604 42 H 3.386798 7.822871 4.648097 6.929934 6.061507 43 H 2.135388 7.906551 3.970750 6.557108 4.570410 44 H 2.817172 5.159661 2.705678 3.630496 2.567478 45 H 4.112124 4.598763 3.800791 2.535787 3.068490 46 H 4.260267 7.381470 6.168681 2.655949 3.061223 47 H 4.435377 8.581631 6.759673 3.899506 2.514252 48 H 3.079911 7.835987 5.637699 3.749916 2.474136 36 37 38 39 40 36 H 0.000000 37 H 2.336729 0.000000 38 H 4.727137 2.458311 0.000000 39 H 6.290708 4.956591 4.301985 0.000000 40 H 4.746248 4.297257 4.956166 2.472959 0.000000 41 H 8.222504 8.794590 10.072366 7.344550 5.464518 42 H 11.094229 12.212347 13.882465 11.581792 9.514936 43 H 9.715157 11.120561 13.085337 11.535289 9.242384 44 H 5.988193 7.000846 8.947505 8.244591 6.076758 45 H 4.832423 5.443952 7.240848 6.600391 4.560049 46 H 5.819324 6.901134 8.477553 6.381332 4.040905 47 H 5.394059 7.007713 8.907859 7.553388 5.155188 48 H 6.714878 8.126435 9.937835 8.087010 5.700760 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469917 5.977634 4.533268 0.000000 45 H 4.538860 7.175539 6.084907 1.772513 0.000000 46 H 3.518092 6.438934 6.085558 4.761999 4.407699 47 H 4.912424 6.912914 6.010007 4.911714 4.850898 48 H 3.563369 5.175698 4.578546 4.426058 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321908 0.0729797 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408320055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4983784149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000024 0.000011 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 73. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000388 0.000000761 0.000000008 2 9 0.000000857 0.000001601 0.000000368 3 9 0.000000345 -0.000000417 -0.000001289 4 8 -0.000000077 -0.000001545 0.000001983 5 7 -0.000000315 0.000000546 -0.000000124 6 7 0.000001654 -0.000000884 0.000000178 7 7 0.000003688 -0.000000710 -0.000000917 8 7 0.000000838 -0.000000726 -0.000000591 9 7 0.000004293 -0.000004191 0.000001579 10 6 0.000001054 -0.000000642 0.000000030 11 6 0.000000460 -0.000001771 0.000002193 12 6 0.000001988 -0.000000884 -0.000000066 13 6 -0.000002680 0.000001665 -0.000000934 14 6 -0.000000524 0.000001264 0.000000780 15 6 -0.000001661 0.000000792 -0.000000587 16 6 -0.000003086 0.000003699 -0.000001158 17 6 0.000000838 0.000001441 0.000000172 18 6 -0.000000627 -0.000001132 0.000003344 19 6 -0.000004945 -0.000002184 -0.000003602 20 6 0.000000130 -0.000000693 -0.000000437 21 6 0.000000228 -0.000000296 -0.000001029 22 6 0.000000096 -0.000001363 -0.000000536 23 6 0.000000634 -0.000000941 -0.000001497 24 6 -0.000000162 -0.000001544 -0.000000864 25 6 -0.000001638 -0.000000669 -0.000000875 26 6 -0.000001260 0.000000441 -0.000000453 27 6 -0.000000388 0.000000184 0.000000088 28 6 -0.000002188 0.000001554 0.000000631 29 6 -0.000000340 0.000000749 0.000000054 30 6 -0.000000360 0.000001390 0.000001046 31 6 0.000000022 0.000001911 0.000000995 32 1 0.000001527 -0.000002013 -0.000000659 33 1 0.000001372 0.000000611 0.000000822 34 1 0.000001695 -0.000000589 -0.000000266 35 1 -0.000000232 0.000001236 0.000001752 36 1 0.000000733 0.000000951 -0.000000333 37 1 0.000000773 -0.000000682 -0.000000063 38 1 0.000000741 -0.000001492 -0.000000543 39 1 -0.000000467 -0.000002056 -0.000001519 40 1 -0.000000685 -0.000000756 -0.000000913 41 1 -0.000000724 -0.000000241 -0.000000186 42 1 -0.000000671 0.000001180 0.000000573 43 1 0.000000039 0.000001772 0.000001067 44 1 0.000001650 0.000000643 0.000001051 45 1 0.000000578 0.000000844 0.000000402 46 1 -0.000001017 0.000000556 -0.000000090 47 1 -0.000001301 0.000001516 0.000000122 48 1 -0.000001270 0.000001112 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004945 RMS 0.000001372 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 0.000005637 RMS 0.000000659 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.48D-10 DEPred=-1.98D-10 R=-7.50D-01 Trust test=-7.50D-01 RLast= 2.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00001 0.00246 0.00416 0.00433 0.00513 Eigenvalues --- 0.00683 0.00731 0.00899 0.01065 0.01274 Eigenvalues --- 0.01502 0.01766 0.01816 0.01845 0.01987 Eigenvalues --- 0.02047 0.02097 0.02120 0.02151 0.02169 Eigenvalues --- 0.02185 0.02197 0.02213 0.02232 0.02260 Eigenvalues --- 0.02340 0.02394 0.02445 0.02475 0.02533 Eigenvalues --- 0.02725 0.02783 0.02994 0.03670 0.04347 Eigenvalues --- 0.04638 0.04918 0.05043 0.05293 0.05367 Eigenvalues --- 0.05550 0.05862 0.05915 0.06435 0.06861 Eigenvalues --- 0.07135 0.07736 0.08053 0.08376 0.10334 Eigenvalues --- 0.11712 0.13552 0.14032 0.14318 0.14506 Eigenvalues --- 0.15139 0.15283 0.15355 0.15624 0.15793 Eigenvalues --- 0.15870 0.15927 0.16057 0.16157 0.17350 Eigenvalues --- 0.17731 0.18069 0.18398 0.18869 0.19976 Eigenvalues --- 0.20754 0.21440 0.21712 0.22087 0.22540 Eigenvalues --- 0.22780 0.23205 0.23481 0.24092 0.24558 Eigenvalues --- 0.24693 0.24923 0.25204 0.26125 0.27771 Eigenvalues --- 0.28266 0.28324 0.29402 0.30004 0.30883 Eigenvalues --- 0.32069 0.32150 0.32345 0.33315 0.33521 Eigenvalues --- 0.34308 0.34483 0.34642 0.34959 0.35122 Eigenvalues --- 0.35284 0.35462 0.35531 0.35567 0.35643 Eigenvalues --- 0.35742 0.35842 0.36119 0.36272 0.36695 Eigenvalues --- 0.37739 0.38127 0.38959 0.39666 0.39854 Eigenvalues --- 0.41593 0.42306 0.42713 0.43403 0.44456 Eigenvalues --- 0.45408 0.45801 0.46367 0.46823 0.47051 Eigenvalues --- 0.48040 0.48431 0.48991 0.49871 0.50490 Eigenvalues --- 0.50726 0.51797 0.52555 0.54094 0.57676 Eigenvalues --- 0.59065 0.63670 1.28634 Eigenvalue 1 is 1.06D-05 Eigenvector: D75 D76 D73 D74 D5 1 -0.28871 -0.26371 -0.25057 -0.22557 -0.21559 D7 D55 D6 D54 D58 1 -0.19766 0.17484 -0.17401 0.17117 0.15908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-2.26829381D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.11602 -0.08511 0.54417 0.41087 0.01406 Iteration 1 RMS(Cart)= 0.00004860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00001 0.00000 2.56101 R4 2.53955 0.00000 0.00001 -0.00001 0.00000 2.53955 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 -0.00001 0.00001 0.00000 2.54130 R9 2.73407 0.00000 0.00000 -0.00001 -0.00001 2.73405 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00001 -0.00001 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00001 0.00002 2.46150 R14 2.60703 0.00000 0.00001 0.00000 0.00001 2.60704 R15 2.19146 0.00001 0.00001 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00001 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 -0.00001 2.04040 R31 2.78688 0.00000 0.00000 -0.00001 0.00000 2.78687 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86266 0.00000 0.00002 0.00001 0.00003 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00001 0.00001 2.11099 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 -0.00001 1.78776 A7 1.78553 0.00000 -0.00001 0.00000 -0.00001 1.78552 A8 1.95815 0.00000 0.00000 0.00001 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00001 2.00964 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 0.00000 0.00001 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00001 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95462 0.00000 0.00000 -0.00001 0.00000 1.95462 A16 1.90236 0.00000 -0.00001 0.00001 0.00000 1.90237 A17 1.85873 0.00000 0.00000 0.00000 0.00001 1.85874 A18 1.93050 0.00000 -0.00001 0.00002 0.00001 1.93051 A19 1.91785 0.00000 0.00002 -0.00002 0.00000 1.91784 A20 1.89766 0.00000 -0.00001 -0.00001 -0.00002 1.89765 A21 1.91446 0.00000 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0.00091 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.739947D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926250 6.673706 2 9 0 -2.014806 10.809422 2.836346 3 9 0 2.403569 9.481154 -0.007286 4 8 0 1.073316 8.394751 4.462056 5 7 0 1.118712 11.163835 5.087792 6 7 0 2.143235 10.900691 5.930126 7 7 0 2.713850 12.533257 4.472614 8 7 0 -0.509850 7.358275 6.485079 9 7 0 3.787402 4.284579 11.983347 10 6 0 3.070907 11.746382 5.522117 11 6 0 1.479592 12.132324 4.227397 12 6 0 -0.105606 10.394866 5.142214 13 6 0 -0.065308 9.168652 4.189091 14 6 0 -1.364284 8.316393 4.369066 15 6 0 -1.369618 7.100457 3.431410 16 6 0 -1.497284 7.857352 5.797630 17 6 0 -2.208349 7.236658 8.038641 18 6 0 -0.889752 7.008715 7.764430 19 6 0 2.997199 4.747570 11.271965 20 6 0 0.110854 6.432139 8.681619 21 6 0 -0.107472 6.402868 10.064227 22 6 0 0.833232 5.848424 10.917189 23 6 0 2.017881 5.319962 10.391886 24 6 0 2.251852 5.352238 9.013030 25 6 0 1.301860 5.905493 8.168706 26 6 0 0.057832 9.654020 2.747352 27 6 0 1.183262 9.330987 1.991483 28 6 0 1.306154 9.807475 0.696408 29 6 0 0.343066 10.607105 0.103591 30 6 0 -0.785354 10.935813 0.846430 31 6 0 -0.906428 10.458297 2.140030 32 1 0 4.037432 11.802012 6.002411 33 1 0 0.820369 12.509012 3.458606 34 1 0 0.916320 7.957421 5.317637 35 1 0 -2.220449 8.952051 4.132482 36 1 0 -2.756604 7.023097 8.943978 37 1 0 -1.010514 6.831363 10.484957 38 1 0 0.658954 5.831123 11.986844 39 1 0 3.171067 4.943623 8.609168 40 1 0 1.477167 5.927242 7.099632 41 1 0 1.959019 8.713462 2.423679 42 1 0 0.474375 10.962624 -0.911105 43 1 0 -1.570739 11.558107 0.434455 44 1 0 -0.944923 11.045774 4.895027 45 1 0 -0.214870 10.059241 6.173905 46 1 0 -0.487686 6.482591 3.612490 47 1 0 -2.263815 6.495533 3.598449 48 1 0 -1.362031 7.422326 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898277 0.000000 3 F 8.727348 5.419647 0.000000 4 O 4.651718 4.243827 4.787991 0.000000 5 N 5.467709 3.874732 5.517435 2.839266 0.000000 6 N 5.980958 5.183541 6.110296 3.095107 1.352190 7 N 7.656838 5.292368 5.429650 4.451819 2.190485 8 N 2.553376 5.242953 7.425997 2.770076 4.368857 9 N 9.349635 12.645427 13.141334 8.990528 10.099245 10 C 7.258071 5.827154 6.012561 4.043207 2.083042 11 C 6.608442 3.986967 5.080844 3.766905 1.344799 12 C 4.095287 3.022239 5.800705 2.419283 1.446800 13 C 4.035217 2.884889 4.878790 1.403530 2.488036 14 C 2.848395 2.997933 5.891166 2.440632 3.845746 15 C 3.718448 3.811403 5.632875 2.950484 5.044445 16 C 1.733991 4.213282 7.179863 2.946276 4.275528 17 C 1.718385 6.313951 9.541723 4.990237 5.932922 18 C 2.539962 6.324329 8.795367 4.084165 5.335105 19 C 8.192660 11.533686 12.246661 7.961037 9.107204 20 C 3.986526 7.605672 9.489473 4.752146 6.026634 21 C 4.705039 8.677436 10.826658 6.061862 6.995372 22 C 6.079281 9.900648 11.619244 6.943354 7.894109 23 C 6.761471 10.172655 11.207455 6.746066 7.943095 24 C 6.292614 9.280983 9.921546 5.599750 7.103954 25 C 4.975597 7.967613 8.991438 4.470782 6.097191 26 C 5.263413 2.374595 3.622208 2.357366 2.980381 27 C 6.428851 3.623148 2.346652 2.644306 3.598699 28 C 7.598821 4.075783 1.343871 4.028661 4.599903 29 C 7.840709 3.615030 2.350687 4.942064 5.074824 30 C 6.919851 2.342497 3.607504 4.794205 4.654741 31 C 5.596026 1.355229 4.064708 3.683669 3.645309 32 H 8.055214 6.902086 6.646228 4.771594 3.124536 33 H 6.772997 3.363633 4.866914 4.242409 2.133719 34 H 4.137104 4.783536 5.734848 0.973614 3.221007 35 H 2.847021 2.274222 6.228897 3.356798 4.117596 36 H 2.454645 7.224244 10.620478 6.052879 6.858131 37 H 4.432955 8.679562 11.347445 6.562154 7.241085 38 H 6.778582 10.754722 12.658023 7.960296 8.731901 39 H 7.115243 9.727608 9.768394 5.788729 7.436618 40 H 4.914446 7.362415 7.999799 3.634350 5.621200 41 H 6.572365 4.511610 2.587773 2.245223 3.715904 42 H 8.874985 4.501431 2.594886 5.985279 6.036756 43 H 7.357914 2.554761 4.505995 5.763629 5.389076 44 H 4.133529 2.332097 6.139471 3.359862 2.075978 45 H 3.537294 3.865467 6.737768 2.713001 2.044067 46 H 4.210377 4.653597 5.518470 2.610527 5.164405 47 H 3.469085 4.387761 6.610576 3.935643 5.954215 48 H 4.613166 3.478486 4.914697 3.343602 5.238676 6 7 8 9 10 6 N 0.000000 7 N 2.261684 0.000000 8 N 4.460442 6.420490 0.000000 9 N 9.116892 11.207333 7.625282 0.000000 10 C 1.319939 1.359455 5.744963 9.896432 0.000000 11 C 2.203775 1.320709 5.643275 11.272438 2.087471 12 C 2.435969 3.601446 3.344784 9.964548 3.472917 13 C 3.302851 4.373176 2.957473 9.972361 4.272879 14 C 4.627980 5.867184 2.474987 10.038559 5.724096 15 C 5.746781 6.875618 3.182855 10.375916 6.758249 16 C 4.746878 6.430661 1.302571 8.885703 6.005733 17 C 6.066899 8.062168 2.305047 7.760445 7.385191 18 C 5.264139 7.371741 1.379586 6.862649 6.569648 19 C 8.193009 10.340618 6.483012 1.159675 9.058121 20 C 5.627543 7.855886 2.463288 5.387989 6.854600 21 C 6.510521 8.763997 3.726259 4.831171 7.699739 22 C 7.218886 9.473978 4.871049 3.508479 8.300596 23 C 7.146156 9.357017 5.080087 2.595375 8.131567 24 C 6.348340 8.508575 4.247555 3.510070 7.330920 25 C 5.538154 7.718941 2.868357 4.832884 6.652063 26 C 4.004141 4.280300 4.423043 11.315661 4.599557 27 C 4.347232 4.330502 5.191399 11.492829 4.675758 28 C 5.411805 4.865308 6.542566 12.808356 5.491920 29 C 6.105351 5.330952 7.211502 13.891235 6.172479 30 C 5.867012 5.286347 6.683490 13.754269 6.114722 31 C 4.884770 4.780462 5.352277 12.531470 5.377441 32 H 2.098950 2.151015 6.376327 9.609678 1.080717 33 H 3.231885 2.148039 6.120385 12.211298 3.147158 34 H 3.247045 4.988332 1.938003 8.134160 4.363517 35 H 5.105924 6.106392 3.316773 10.932322 6.143111 36 H 6.937396 8.959957 3.347601 7.717594 8.244903 37 H 6.874013 9.084644 4.065381 5.634827 8.089820 38 H 8.036631 10.276421 5.828182 3.489842 9.088481 39 H 6.612138 8.655788 4.887888 3.492748 7.471107 40 H 5.152338 7.215957 2.524632 5.646787 6.236260 41 H 4.136795 4.399857 4.942349 10.693233 4.476072 42 H 7.042114 6.038755 8.286348 14.894272 6.981590 43 H 6.665448 5.967860 7.441379 14.662564 6.889458 44 H 3.260245 3.972110 4.039208 10.879014 4.124437 45 H 2.515577 4.194347 2.734787 9.116717 3.750680 46 H 5.640283 6.899290 3.003179 9.652921 6.634588 47 H 6.653136 7.873717 3.486165 10.574122 7.728594 48 H 6.077419 6.861594 4.185596 11.333113 6.940696 11 12 13 14 15 11 C 0.000000 12 C 2.523589 0.000000 13 C 3.342385 1.553598 0.000000 14 C 4.761201 2.549918 1.563993 0.000000 15 C 5.837061 3.921442 2.559831 1.535489 0.000000 16 C 5.440846 2.967375 2.521401 1.506387 2.487606 17 C 7.217620 4.773374 4.810848 3.917149 4.684933 18 C 6.661514 4.353955 4.257709 3.669291 4.360475 19 C 10.318123 8.893435 8.893369 8.911175 9.277901 20 C 7.362448 5.317654 5.263301 4.931993 5.495737 21 C 8.331507 6.337370 6.493732 6.138079 6.787775 22 C 9.201005 7.409580 7.556361 7.334702 7.902975 23 C 9.203203 7.604137 7.591229 7.529409 7.943143 24 C 8.334760 6.780038 6.573024 6.590073 6.879374 25 C 7.371494 5.594200 5.324912 5.230490 5.568366 26 C 3.217752 2.512156 1.526223 2.538034 3.004368 27 C 3.596472 3.566529 2.532738 3.629365 3.683185 28 C 4.231180 4.701413 3.806290 4.779434 4.686997 29 C 4.541340 5.063011 4.350544 5.133876 5.128767 30 C 4.241764 4.382744 3.848987 4.427808 4.661914 31 C 3.585047 3.107805 2.563068 3.125058 3.627300 32 H 3.130867 4.459233 5.201461 6.632941 7.612546 33 H 1.080513 2.856848 3.532144 4.814530 5.835174 34 H 4.351519 2.648819 1.924654 2.495958 3.085085 35 H 4.879902 2.752060 2.166738 1.092269 2.154952 36 H 8.142217 5.731494 5.869875 4.953887 5.684903 37 H 8.570757 6.485546 6.781907 6.303538 7.067806 38 H 10.029336 8.262036 8.512849 8.264417 8.883791 39 H 8.587108 7.243784 6.918242 7.065654 7.216573 40 H 6.837600 5.127993 4.621387 4.608457 4.789203 41 H 3.895108 3.805289 2.724294 3.871245 3.833683 42 H 5.364966 6.107487 5.433378 6.185743 6.097055 43 H 4.901087 5.065841 4.698203 5.102205 5.375206 44 H 2.739451 1.090521 2.189898 2.811053 4.229429 45 H 3.310252 1.090398 2.180597 2.759731 4.196322 46 H 6.013965 4.218049 2.779532 2.168793 1.091948 47 H 6.795740 4.716553 3.511104 2.172219 1.092439 48 H 5.800307 4.242900 2.824238 2.173788 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226563 1.365960 0.000000 19 C 7.735597 6.614202 5.702979 0.000000 20 C 3.596489 2.537592 1.474750 4.228316 0.000000 21 C 4.717091 3.035109 2.503613 3.719896 1.400046 22 C 5.973021 4.411852 3.775558 2.453671 2.420811 23 C 6.316797 5.203124 4.267287 1.435700 2.792616 24 C 5.538088 4.939015 3.764651 2.454374 2.420722 25 C 4.155354 3.756393 2.486705 3.720910 1.399619 26 C 3.866600 6.243152 5.750358 10.265581 6.752692 27 C 4.882999 7.242745 6.558754 10.508350 7.369619 28 C 6.138788 8.536347 7.912775 11.845028 8.751299 29 C 6.585599 8.990809 8.553170 12.888412 9.542894 30 C 5.873512 8.211977 7.955609 12.700151 9.081654 31 C 4.526816 6.845989 6.598013 11.456131 7.748367 32 H 6.799660 7.999905 7.096306 8.866535 7.171591 33 H 5.699166 7.612330 7.191516 11.226181 8.044356 34 H 2.462903 4.205581 3.185708 7.077232 3.780427 35 H 2.119918 4.266240 4.328782 9.791513 5.699086 36 H 3.490183 1.079735 2.208320 6.610884 2.939452 37 H 4.822928 2.753822 2.728975 4.585121 2.160758 38 H 6.860126 5.077918 4.649085 2.674421 3.403843 39 H 6.179650 5.875511 4.633405 2.675660 3.403797 40 H 3.777286 4.022354 2.685860 4.594615 2.150445 41 H 4.905354 7.146726 6.288503 9.751834 6.912449 42 H 7.650966 10.058717 9.631155 13.907506 10.614979 43 H 6.516489 8.769556 8.653857 13.590478 9.854898 44 H 3.359439 5.097835 4.953218 9.791478 6.061235 45 H 2.575749 3.926598 3.505844 8.032524 4.421605 46 H 2.772020 4.808338 4.204411 8.591989 5.104592 47 H 2.697872 4.501960 4.416650 9.466598 5.610854 48 H 3.440273 5.717026 5.413302 10.251253 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407731 1.399503 0.000000 24 C 2.788413 2.425800 1.398938 0.000000 25 C 2.413835 2.788732 2.407917 1.386167 0.000000 26 C 8.008368 9.045995 9.003596 7.910611 6.707469 27 C 8.683839 9.587439 9.346212 8.140912 7.064429 28 C 10.067061 10.970967 10.707317 9.482072 8.429752 29 C 10.820945 11.824517 11.687939 10.518327 9.384590 30 C 10.294410 11.398312 11.424169 10.348637 9.125585 31 C 8.937434 10.065578 10.151217 9.126046 7.870800 32 H 7.926496 8.358657 8.084742 7.338372 6.851651 33 H 9.043235 9.999703 10.059167 9.171706 8.125474 34 H 5.098519 5.984125 5.823884 4.714504 3.533785 35 H 6.793276 8.061620 8.386635 7.535243 6.162734 36 H 2.942370 4.261494 5.271888 5.280262 4.280329 37 H 1.084485 2.133633 3.385878 3.872649 3.401372 38 H 2.147267 1.083897 2.156816 3.407377 3.872601 39 H 3.872391 3.407507 2.156282 1.083987 2.147821 40 H 3.395015 3.872287 3.391180 2.142863 1.083571 41 H 8.245434 9.034132 8.660925 7.402913 6.428209 42 H 11.899068 12.891561 12.727123 11.537951 10.426038 43 H 11.020442 12.176504 12.285889 11.256863 10.001125 44 H 6.998466 8.151117 8.472224 7.719694 6.495190 45 H 5.339962 6.428704 6.725868 6.025050 4.851115 46 H 6.463422 7.450209 7.320504 6.160244 4.928958 47 H 6.816501 7.973355 8.115767 7.142553 5.826614 48 H 7.844934 8.947028 8.939322 7.825665 6.543521 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405874 1.385411 0.000000 29 C 2.824749 2.428692 1.385056 0.000000 30 C 2.442839 2.786048 2.381188 1.390392 0.000000 31 C 1.394812 2.379012 2.720870 2.393839 1.384226 32 H 5.571939 5.508158 6.292196 7.062028 7.112926 33 H 3.039462 3.519089 3.894101 3.886026 3.446269 34 H 3.197158 3.608496 4.993039 5.876711 5.635442 35 H 2.757155 4.038900 4.997528 5.053986 4.097919 36 H 7.296642 8.317818 9.606310 10.030230 9.206816 37 H 8.305377 9.121396 10.489990 11.129294 10.478474 38 H 10.017189 10.603357 11.987668 12.810991 12.339072 39 H 8.138855 8.184991 9.473475 10.602710 10.574484 40 H 5.903026 6.145326 7.489107 8.493050 8.325101 41 H 2.145676 1.081633 2.146291 3.402940 3.867576 42 H 3.907718 3.404377 2.147166 1.083163 2.162536 43 H 3.409881 3.868970 3.377847 2.162528 1.083423 44 H 2.748637 3.987510 4.922310 4.980884 4.053232 45 H 3.461190 4.469651 5.690332 6.120471 5.429164 46 H 3.332269 3.678735 4.772448 5.478516 5.250798 47 H 4.011289 4.743888 5.668816 5.992903 5.429138 48 H 2.669429 3.206003 3.958341 4.274005 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416020 0.000000 33 H 2.987625 4.161765 0.000000 34 H 4.435536 4.999114 4.917539 0.000000 35 H 2.822285 7.126008 4.727859 3.497600 0.000000 36 H 7.843307 8.811911 8.542793 5.245348 5.211413 37 H 9.099632 8.383456 9.217236 5.628667 6.805527 38 H 10.991856 9.103794 10.832871 7.004690 8.928726 39 H 9.428009 7.388049 9.449295 5.000104 8.073207 40 H 7.128088 6.501675 7.550374 2.758927 5.623683 41 H 3.366852 5.163939 4.095583 3.167619 4.521602 42 H 3.386796 7.822829 4.648161 6.929920 6.061538 43 H 2.135387 7.906530 3.970782 6.557124 4.570454 44 H 2.817201 5.159656 2.705665 3.630530 2.567512 45 H 4.112134 4.598776 3.800782 2.535830 3.068488 46 H 4.260250 7.381373 6.168666 2.655915 3.061224 47 H 4.435424 8.581577 6.759709 3.899485 2.514270 48 H 3.079937 7.835964 5.637747 3.749935 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336708 0.000000 38 H 4.727141 2.458305 0.000000 39 H 6.290755 4.956589 4.301984 0.000000 40 H 4.746296 4.297257 4.956163 2.472955 0.000000 41 H 8.222453 8.794579 10.072346 7.344455 5.464406 42 H 11.094222 12.212389 13.882487 11.581715 9.514860 43 H 9.715172 11.120636 13.085395 11.535253 9.242345 44 H 5.988166 7.000920 8.947562 8.244542 6.076691 45 H 4.832379 5.444026 7.240912 6.600350 4.559975 46 H 5.819356 6.901145 8.477558 6.381355 4.040943 47 H 5.394057 7.007677 8.907816 7.553388 5.155209 48 H 6.714880 8.126446 9.937844 8.087038 5.700794 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519449 0.000000 44 H 4.469912 5.977666 4.533303 0.000000 45 H 4.538844 7.175550 6.084921 1.772499 0.000000 46 H 3.518014 6.438880 6.085538 4.761997 4.407686 47 H 4.912394 6.912934 6.010064 4.911750 4.850892 48 H 3.563383 5.175703 4.578562 4.426091 4.754471 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774205 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321906 0.0729799 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412351606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987815194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000063 -0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3432 1989. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3672 3671. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000001799 0.000002846 0.000000686 2 9 0.000001763 -0.000000640 0.000001020 3 9 -0.000000544 0.000000304 -0.000000884 4 8 -0.000001213 -0.000002759 0.000002866 5 7 0.000003661 0.000005730 0.000001082 6 7 0.000001473 -0.000000948 -0.000005876 7 7 0.000003018 -0.000002485 -0.000000392 8 7 -0.000003354 0.000003745 -0.000002992 9 7 -0.000002305 -0.000002773 -0.000002340 10 6 0.000000114 -0.000000705 0.000005427 11 6 -0.000000550 -0.000003191 0.000001250 12 6 -0.000000170 -0.000004899 0.000002991 13 6 0.000002419 0.000001807 -0.000001356 14 6 -0.000002087 -0.000000176 0.000003766 15 6 0.000001261 0.000002627 0.000002318 16 6 0.000005138 -0.000005304 0.000002922 17 6 -0.000003951 -0.000000115 0.000000531 18 6 0.000000789 0.000002544 -0.000005045 19 6 0.000002958 -0.000001653 -0.000002072 20 6 0.000000881 -0.000001702 -0.000000331 21 6 -0.000000361 -0.000000491 0.000003554 22 6 0.000001243 -0.000001774 -0.000001855 23 6 -0.000000975 -0.000002539 -0.000000115 24 6 0.000000110 -0.000001532 0.000000757 25 6 0.000001068 -0.000001960 -0.000002523 26 6 -0.000000582 0.000000878 0.000000664 27 6 0.000001473 -0.000000064 -0.000002031 28 6 -0.000002053 -0.000000431 0.000002932 29 6 0.000001089 0.000001254 -0.000001423 30 6 0.000000151 0.000001040 0.000001363 31 6 -0.000003378 0.000003708 0.000001956 32 1 0.000003462 -0.000001558 -0.000000620 33 1 0.000000456 0.000000258 0.000000063 34 1 -0.000001289 0.000002383 -0.000001961 35 1 -0.000000013 0.000002584 -0.000000429 36 1 0.000000387 0.000000185 0.000002781 37 1 -0.000000605 0.000000125 -0.000000331 38 1 0.000000021 -0.000001149 -0.000001175 39 1 -0.000002207 -0.000001587 -0.000001556 40 1 -0.000001566 -0.000000503 -0.000001178 41 1 -0.000001616 0.000000267 -0.000001629 42 1 -0.000001091 0.000001179 0.000000315 43 1 0.000000097 0.000001930 0.000000930 44 1 -0.000000226 0.000002222 -0.000001248 45 1 0.000001807 0.000000538 -0.000000051 46 1 -0.000002734 0.000000699 -0.000000643 47 1 -0.000002280 0.000000718 0.000000018 48 1 -0.000001488 0.000001367 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000002103 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 0.000006787 RMS 0.000001107 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 4.33D-10 DEPred=-5.74D-10 R=-7.55D-01 Trust test=-7.55D-01 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00019 0.00235 0.00291 0.00390 0.00574 Eigenvalues --- 0.00631 0.00780 0.00917 0.01109 0.01314 Eigenvalues --- 0.01569 0.01690 0.01809 0.01844 0.01977 Eigenvalues --- 0.02027 0.02071 0.02098 0.02132 0.02152 Eigenvalues --- 0.02183 0.02211 0.02214 0.02235 0.02257 Eigenvalues --- 0.02272 0.02364 0.02412 0.02481 0.02514 Eigenvalues --- 0.02617 0.02849 0.03210 0.03792 0.04174 Eigenvalues --- 0.04542 0.04743 0.04962 0.05247 0.05402 Eigenvalues --- 0.05416 0.05583 0.05960 0.06284 0.06758 Eigenvalues --- 0.07152 0.07700 0.08153 0.08458 0.11681 Eigenvalues --- 0.11829 0.13595 0.13983 0.14293 0.14692 Eigenvalues --- 0.15195 0.15240 0.15391 0.15666 0.15812 Eigenvalues --- 0.15875 0.15935 0.16062 0.16173 0.17397 Eigenvalues --- 0.17903 0.18300 0.18570 0.19260 0.20402 Eigenvalues --- 0.21006 0.21637 0.22061 0.22145 0.22592 Eigenvalues --- 0.22804 0.23176 0.23530 0.24142 0.24635 Eigenvalues --- 0.24753 0.24932 0.25356 0.26361 0.27852 Eigenvalues --- 0.28403 0.28612 0.29704 0.30066 0.30815 Eigenvalues --- 0.32030 0.32374 0.33271 0.33518 0.34072 Eigenvalues --- 0.34375 0.34547 0.34776 0.35096 0.35222 Eigenvalues --- 0.35404 0.35489 0.35555 0.35623 0.35666 Eigenvalues --- 0.35765 0.36074 0.36185 0.36293 0.36986 Eigenvalues --- 0.37651 0.37977 0.38578 0.39263 0.39692 Eigenvalues --- 0.41198 0.42393 0.42761 0.43503 0.44481 Eigenvalues --- 0.45475 0.45757 0.46391 0.46998 0.47242 Eigenvalues --- 0.48200 0.48493 0.49408 0.49875 0.50527 Eigenvalues --- 0.50833 0.51848 0.52370 0.54115 0.58913 Eigenvalues --- 0.59506 0.63666 1.28332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-6.15214121D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.16240 0.31714 0.32113 0.13616 0.06316 Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 -0.00001 0.00000 -0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 -0.00001 0.00000 -0.00001 2.54130 R9 2.73405 0.00000 0.00001 0.00000 0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46150 -0.00001 -0.00001 0.00000 -0.00001 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00001 0.00000 0.00000 2.58129 R30 2.04040 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 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-0.02327 0.00000 -0.00002 -0.00001 -0.00003 -0.02330 D106 3.10760 0.00000 -0.00001 0.00000 -0.00001 3.10759 D107 -3.13276 0.00000 -0.00002 0.00000 -0.00002 -3.13279 D108 -0.00190 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13969 0.00000 -0.00001 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00462 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 -0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00001 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00001 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13197 0.00000 0.00001 0.00000 0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.918594D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992093 7.926220 6.673687 2 9 0 -2.014831 10.809367 2.836364 3 9 0 2.403554 9.481229 -0.007311 4 8 0 1.073327 8.394738 4.462046 5 7 0 1.118728 11.163830 5.087791 6 7 0 2.143238 10.900676 5.930133 7 7 0 2.713891 12.533222 4.472622 8 7 0 -0.509837 7.358273 6.485080 9 7 0 3.787395 4.284637 11.983388 10 6 0 3.070921 11.746365 5.522149 11 6 0 1.479631 12.132300 4.227388 12 6 0 -0.105593 10.394857 5.142202 13 6 0 -0.065293 9.168642 4.189081 14 6 0 -1.364272 8.316384 4.369068 15 6 0 -1.369614 7.100453 3.431408 16 6 0 -1.497270 7.857331 5.797625 17 6 0 -2.208358 7.236619 8.038625 18 6 0 -0.889753 7.008700 7.764421 19 6 0 2.997207 4.747618 11.271983 20 6 0 0.110847 6.432126 8.681620 21 6 0 -0.107472 6.402896 10.064233 22 6 0 0.833236 5.848467 10.917199 23 6 0 2.017877 5.319982 10.391901 24 6 0 2.251834 5.352213 9.013043 25 6 0 1.301841 5.905450 8.168707 26 6 0 0.057831 9.654018 2.747344 27 6 0 1.183261 9.331010 1.991462 28 6 0 1.306139 9.807523 0.696395 29 6 0 0.343038 10.607152 0.103596 30 6 0 -0.785384 10.935827 0.846447 31 6 0 -0.906447 10.458290 2.140040 32 1 0 4.037447 11.801987 6.002448 33 1 0 0.820423 12.508982 3.458581 34 1 0 0.916335 7.957447 5.317645 35 1 0 -2.220432 8.952049 4.132482 36 1 0 -2.756607 7.023043 8.943966 37 1 0 -1.010511 6.831414 10.484951 38 1 0 0.658964 5.831200 11.986855 39 1 0 3.171037 4.943575 8.609181 40 1 0 1.477131 5.927170 7.099629 41 1 0 1.959027 8.713483 2.423636 42 1 0 0.474332 10.962687 -0.911096 43 1 0 -1.570783 11.558112 0.434482 44 1 0 -0.944905 11.045769 4.894993 45 1 0 -0.214863 10.059241 6.173894 46 1 0 -0.487703 6.482562 3.612497 47 1 0 -2.263829 6.495545 3.598424 48 1 0 -1.362003 7.422326 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898227 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651721 4.243818 4.788018 0.000000 5 N 5.467727 3.874760 5.517427 2.839276 0.000000 6 N 5.980960 5.183559 6.110305 3.095111 1.352187 7 N 7.656854 5.292431 5.429620 4.451810 2.190482 8 N 2.553376 5.242917 7.426030 2.770078 4.368856 9 N 9.349626 12.645393 13.141402 8.990533 10.099224 10 C 7.258077 5.827202 6.012583 4.043217 2.083043 11 C 6.608464 3.987025 5.080796 3.766897 1.344796 12 C 4.095302 3.022234 5.800692 2.419285 1.446804 13 C 4.035225 2.884878 4.878793 1.403528 2.488044 14 C 2.848385 2.997895 5.891186 2.440630 3.845752 15 C 3.718427 3.811355 5.632910 2.950483 5.044451 16 C 1.733992 4.213247 7.179885 2.946277 4.275541 17 C 1.718385 6.313914 9.541756 4.990252 5.932952 18 C 2.539956 6.324288 8.795402 4.084173 5.335115 19 C 8.192652 11.533646 12.246712 7.961033 9.107177 20 C 3.986521 7.605640 9.489523 4.752159 6.026645 21 C 4.705035 8.677390 10.826698 6.061866 6.995358 22 C 6.079276 9.900602 11.619285 6.943353 7.894086 23 C 6.761464 10.172621 11.207513 6.746072 7.943086 24 C 6.292605 9.280966 9.921621 5.599769 7.103972 25 C 4.975587 7.967597 8.991510 4.470807 6.097224 26 C 5.263411 2.374592 3.622209 2.357375 2.980390 27 C 6.428861 3.623147 2.346651 2.644329 3.598702 28 C 7.598823 4.075782 1.343871 4.028683 4.599897 29 C 7.840701 3.615033 2.350686 4.942083 5.074819 30 C 6.919828 2.342499 3.607504 4.794215 4.654743 31 C 5.596003 1.355226 4.064710 3.683675 3.645320 32 H 8.055219 6.902134 6.646257 4.771602 3.124541 33 H 6.773026 3.363704 4.866827 4.242393 2.133716 34 H 4.137105 4.783507 5.734884 0.973612 3.220977 35 H 2.847017 2.274165 6.228897 3.356792 4.117594 36 H 2.454659 7.224215 10.620513 6.052896 6.858165 37 H 4.432946 8.679497 11.347464 6.562146 7.241052 38 H 6.778575 10.754665 12.658054 7.960287 8.731861 39 H 7.115229 9.727598 9.768483 5.788752 7.436648 40 H 4.914427 7.362410 7.999888 3.634391 5.621259 41 H 6.572389 4.511609 2.587768 2.245256 3.715915 42 H 8.874974 4.501433 2.594888 5.985300 6.036750 43 H 7.357883 2.554767 4.505993 5.763638 5.389083 44 H 4.133559 2.332077 6.139426 3.359861 2.075980 45 H 3.537313 3.865447 6.737767 2.713011 2.044065 46 H 4.210345 4.653573 5.518548 2.610549 5.164435 47 H 3.469070 4.387687 6.610604 3.935655 5.954225 48 H 4.613155 3.478445 4.914708 3.343580 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460425 6.420475 0.000000 9 N 9.116859 11.207282 7.625276 0.000000 10 C 1.319938 1.359457 5.744947 9.896379 0.000000 11 C 2.203772 1.320710 5.643269 11.272404 2.087475 12 C 2.435966 3.601449 3.344783 9.964535 3.472920 13 C 3.302849 4.373175 2.957476 9.972357 4.272887 14 C 4.627971 5.867185 2.474983 10.038552 5.724099 15 C 5.746777 6.875618 3.182860 10.375929 6.758258 16 C 4.746874 6.430667 1.302565 8.885690 6.005734 17 C 6.066914 8.062191 2.305055 7.760438 7.385205 18 C 5.264136 7.371739 1.379584 6.862646 6.569642 19 C 8.192969 10.340561 6.483003 1.159674 9.058061 20 C 5.627542 7.855882 2.463288 5.387985 6.854592 21 C 6.510492 8.763966 3.726255 4.831166 7.699699 22 C 7.218847 9.473932 4.871041 3.508472 8.300542 23 C 7.146134 9.356983 5.080081 2.595373 8.131530 24 C 6.348351 8.508573 4.247553 3.510073 7.330922 25 C 5.538181 7.718957 2.868358 4.832887 6.652083 26 C 4.004150 4.280309 4.423049 11.315670 4.599583 27 C 4.347245 4.330490 5.191423 11.492866 4.675784 28 C 5.411813 4.865294 6.542588 12.808399 5.491946 29 C 6.105359 5.330955 7.211515 13.891264 6.172509 30 C 5.867020 5.286373 6.683487 13.754275 6.114757 31 C 4.884781 4.780494 5.352268 12.531466 5.377477 32 H 2.098956 2.151017 6.376309 9.609616 1.080719 33 H 3.231881 2.148043 6.120382 12.211269 3.147164 34 H 3.247003 4.988285 1.938009 8.134165 4.363480 35 H 5.105909 6.106393 3.316771 10.932311 6.143109 36 H 6.937414 8.959986 3.347607 7.717571 8.244919 37 H 6.873965 9.084597 4.065369 5.634827 8.089761 38 H 8.036575 10.276357 5.828171 3.489834 9.088406 39 H 6.612164 8.655798 4.887884 3.492759 7.471127 40 H 5.152396 7.216001 2.524633 5.646798 6.236317 41 H 4.136818 4.399837 4.942389 10.693290 4.476099 42 H 7.042123 6.038760 8.286363 14.894309 6.981624 43 H 6.665459 5.967901 7.441369 14.662562 6.889500 44 H 3.260245 3.972116 4.039218 10.879011 4.124441 45 H 2.515566 4.194342 2.734790 9.116706 3.750671 46 H 5.640303 6.899312 3.003180 9.652935 6.634621 47 H 6.653140 7.873719 3.486197 10.574168 7.728608 48 H 6.077401 6.861580 4.185595 11.333116 6.940692 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553598 0.000000 14 C 4.761205 2.549914 1.563997 0.000000 15 C 5.837060 3.921437 2.559830 1.535488 0.000000 16 C 5.440859 2.967387 2.521410 1.506384 2.487597 17 C 7.217651 4.773401 4.810866 3.917145 4.684921 18 C 6.661520 4.353963 4.257715 3.669282 4.360468 19 C 10.318084 8.893418 8.893360 8.911163 9.277907 20 C 7.362454 5.317665 5.263311 4.931988 5.495739 21 C 8.331489 6.337361 6.493730 6.138069 6.787779 22 C 9.200975 7.409565 7.556354 7.334690 7.902979 23 C 9.203184 7.604132 7.591229 7.529401 7.943150 24 C 8.334768 6.780054 6.573037 6.590071 6.879380 25 C 7.371517 5.594228 5.324932 5.230490 5.568367 26 C 3.217751 2.512150 1.526223 2.538037 3.004370 27 C 3.596447 3.566523 2.532742 3.629380 3.683205 28 C 4.231146 4.701399 3.806291 4.779447 4.687022 29 C 4.541320 5.062993 4.350544 5.133885 5.128787 30 C 4.241769 4.382725 3.848984 4.427804 4.661914 31 C 3.585066 3.107792 2.563065 3.125049 3.627289 32 H 3.130873 4.459239 5.201469 6.632943 7.612554 33 H 1.080514 2.856853 3.532137 4.814536 5.835168 34 H 4.351478 2.648790 1.924641 2.495958 3.085108 35 H 4.879904 2.752049 2.166735 1.092269 2.154949 36 H 8.142255 5.731528 5.869897 4.953889 5.684895 37 H 8.570723 6.485520 6.781892 6.303516 7.067801 38 H 10.029291 8.262008 8.512834 8.264400 8.883794 39 H 8.587125 7.243806 6.918259 7.065652 7.216576 40 H 6.837647 5.128037 4.621418 4.608458 4.789195 41 H 3.895080 3.805296 2.724305 3.871267 3.833708 42 H 5.364946 6.107468 5.433379 6.185751 6.097076 43 H 4.901107 5.065824 4.698200 5.102197 5.375199 44 H 2.739457 1.090524 2.189893 2.811051 4.229418 45 H 3.310251 1.090397 2.180601 2.759727 4.196321 46 H 6.013986 4.218063 2.779551 2.168796 1.091947 47 H 6.795740 4.716552 3.511108 2.172222 1.092441 48 H 5.800291 4.242883 2.824221 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735582 6.614199 5.702977 0.000000 20 C 3.596481 2.537590 1.474752 4.228312 0.000000 21 C 4.717082 3.035111 2.503616 3.719898 1.400049 22 C 5.973009 4.411853 3.775558 2.453673 2.420810 23 C 6.316785 5.203121 4.267287 1.435699 2.792614 24 C 5.538078 4.939007 3.764648 2.454369 2.420719 25 C 4.155346 3.756385 2.486704 3.720908 1.399619 26 C 3.866606 6.243164 5.750364 10.265581 6.752705 27 C 4.883017 7.242772 6.558778 10.508375 7.369655 28 C 6.138802 8.536368 7.912796 11.845058 8.751333 29 C 6.585607 8.990818 8.553179 12.888429 9.542916 30 C 5.873507 8.211968 7.955601 12.700146 9.081656 31 C 4.526808 6.845981 6.598001 11.456119 7.748364 32 H 6.799659 7.999918 7.096298 8.866466 7.171580 33 H 5.699183 7.612367 7.191527 11.226148 8.044365 34 H 2.462904 4.205596 3.185716 7.077229 3.780442 35 H 2.119922 4.266239 4.328774 9.791499 5.699081 36 H 3.490190 1.079737 2.208319 6.610869 2.939439 37 H 4.822911 2.753823 2.728974 4.585131 2.160759 38 H 6.860111 5.077918 4.649084 2.674429 3.403840 39 H 6.179637 5.875498 4.633399 2.675655 3.403791 40 H 3.777274 4.022337 2.685851 4.594617 2.150443 41 H 4.905383 7.146770 6.288546 9.751879 6.912504 42 H 7.650973 10.058724 9.631165 13.907530 10.615004 43 H 6.516478 8.769538 8.653840 13.590466 9.854892 44 H 3.359462 5.097878 4.953239 9.791473 6.061258 45 H 2.575764 3.926633 3.505860 8.032511 4.421622 46 H 2.772002 4.808312 4.204396 8.591994 5.104587 47 H 2.697880 4.501961 4.416667 9.466639 5.610881 48 H 3.440267 5.717019 5.413294 10.251249 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045994 9.003605 7.910635 6.707496 27 C 8.683863 9.587461 9.346246 8.140962 7.064481 28 C 10.067083 10.970989 10.707354 9.482128 8.429807 29 C 10.820952 11.824525 11.687963 10.518371 9.384632 30 C 10.294396 11.398298 11.424171 10.348658 9.125607 31 C 8.937416 10.065559 10.151211 9.126058 7.870815 32 H 7.926451 8.358597 8.084698 7.338370 6.851669 33 H 9.043224 9.999680 10.059152 9.171713 8.125496 34 H 5.098520 5.984121 5.823889 4.714527 3.533817 35 H 6.793264 8.061606 8.386626 7.535240 6.162733 36 H 2.942362 4.261484 5.271871 5.280239 4.280308 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245480 9.034176 8.660979 7.402982 6.428280 42 H 11.899077 12.891572 12.727152 11.538001 10.426085 43 H 11.020418 12.176482 12.285884 11.256877 10.001140 44 H 6.998471 8.151116 8.472231 7.719718 6.495225 45 H 5.339956 6.428691 6.725867 6.025070 4.851150 46 H 6.463422 7.450210 7.320509 6.160248 4.928954 47 H 6.816534 7.973393 8.115805 7.142585 5.826638 48 H 7.844933 8.947026 8.939320 7.825662 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384225 32 H 5.571966 5.508186 6.292227 7.062063 7.112965 33 H 3.039444 3.519033 3.894030 3.885972 3.446255 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757146 4.038899 4.997522 5.053976 4.097898 36 H 7.296658 8.317847 9.606334 10.030243 9.206813 37 H 8.305361 9.121402 10.489991 11.129278 10.478438 38 H 10.017178 10.603369 11.987679 12.810986 12.339045 39 H 8.138885 8.185050 9.473543 10.602766 10.574516 40 H 5.903067 6.145394 7.489178 8.493108 8.325137 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147169 1.083164 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748608 3.987478 4.922263 4.980831 4.053179 45 H 3.461186 4.469655 5.690325 6.120456 5.429143 46 H 3.332301 3.678794 4.772513 5.478572 5.250829 47 H 4.011283 4.743903 5.668830 5.992903 5.429113 48 H 2.669412 3.205996 3.958345 4.274014 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416058 0.000000 33 H 2.987635 4.161772 0.000000 34 H 4.435530 4.999078 4.917498 0.000000 35 H 2.822259 7.126006 4.727865 3.497592 0.000000 36 H 7.843305 8.811924 8.542840 5.245361 5.211422 37 H 9.099594 8.383395 9.217211 5.628653 6.805502 38 H 10.991826 9.103712 10.832834 7.004679 8.928706 39 H 9.428030 7.388067 9.449309 5.000131 8.073204 40 H 7.128115 6.501731 7.550414 2.758982 5.623684 41 H 3.366856 5.163969 4.095527 3.167662 4.521608 42 H 3.386797 7.822871 4.648105 6.929939 6.061526 43 H 2.135387 7.906577 3.970792 6.557120 4.570428 44 H 2.817158 5.159666 2.705671 3.630507 2.567499 45 H 4.112117 4.598771 3.800785 2.535806 3.068476 46 H 4.260268 7.381404 6.168680 2.655963 3.061225 47 H 4.435393 8.581592 6.759702 3.899528 2.514262 48 H 3.079923 7.835958 5.637725 3.749939 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.727133 2.458310 0.000000 39 H 6.290726 4.956591 4.301985 0.000000 40 H 4.746267 4.297257 4.956166 2.472959 0.000000 41 H 8.222499 8.794609 10.072381 7.344531 5.464492 42 H 11.094233 12.212374 13.882485 11.581779 9.514923 43 H 9.715161 11.120590 13.085358 11.535279 9.242374 44 H 5.988219 7.000909 8.947548 8.244570 6.076737 45 H 4.832418 5.444001 7.240885 6.600378 4.560027 46 H 5.819330 6.901134 8.477558 6.381357 4.040931 47 H 5.394062 7.007701 8.907853 7.553414 5.155217 48 H 6.714879 8.126437 9.937841 8.087032 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469897 5.977609 4.533252 0.000000 45 H 4.538865 7.175534 6.084898 1.772508 0.000000 46 H 3.518079 6.438938 6.085560 4.762004 4.407701 47 H 4.912421 6.912933 6.010027 4.911739 4.850901 48 H 3.563372 5.175715 4.578558 4.426067 4.754460 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5409928347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985392459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000062 -0.000001 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2578 2545. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000048 0.000001668 0.000000646 2 9 0.000000288 0.000001563 0.000001100 3 9 -0.000000758 0.000000096 -0.000000519 4 8 -0.000000293 -0.000000854 0.000000544 5 7 0.000001451 -0.000000043 0.000000144 6 7 0.000001274 -0.000000140 0.000000335 7 7 0.000002027 -0.000000123 0.000000666 8 7 -0.000000867 0.000000547 -0.000000227 9 7 0.000000195 -0.000003063 -0.000001806 10 6 0.000001495 -0.000002532 -0.000000611 11 6 0.000001133 -0.000001025 0.000000505 12 6 0.000000878 -0.000000978 0.000000861 13 6 -0.000000226 0.000001585 -0.000000148 14 6 -0.000000964 0.000000528 0.000000659 15 6 -0.000000864 0.000001564 0.000000342 16 6 0.000000594 0.000000646 0.000000564 17 6 -0.000000283 0.000000649 0.000000388 18 6 0.000000394 0.000000199 -0.000000488 19 6 -0.000000518 -0.000002331 -0.000000882 20 6 0.000000089 -0.000000688 0.000000100 21 6 0.000000333 -0.000000705 -0.000000453 22 6 0.000000460 -0.000001448 -0.000000744 23 6 -0.000000387 -0.000001531 -0.000001779 24 6 -0.000000653 -0.000001486 -0.000000902 25 6 -0.000000434 -0.000000975 -0.000000748 26 6 -0.000000102 0.000000305 0.000000392 27 6 -0.000000230 0.000000392 -0.000000608 28 6 -0.000001380 0.000000416 0.000000657 29 6 -0.000000359 0.000000838 0.000000085 30 6 0.000000151 0.000001578 0.000000251 31 6 -0.000000370 0.000001179 0.000001104 32 1 0.000001567 -0.000001697 -0.000000506 33 1 0.000001097 0.000000430 0.000000350 34 1 -0.000000268 -0.000000007 -0.000000575 35 1 -0.000000393 0.000001602 0.000000692 36 1 0.000000392 0.000000780 0.000000495 37 1 0.000000616 -0.000000383 0.000000056 38 1 0.000000538 -0.000001429 -0.000000579 39 1 -0.000000825 -0.000001919 -0.000001449 40 1 -0.000000845 -0.000000788 -0.000000707 41 1 -0.000000797 -0.000000158 -0.000000442 42 1 -0.000000711 0.000001144 0.000000605 43 1 0.000000069 0.000001947 0.000001142 44 1 0.000001017 0.000000897 0.000000675 45 1 0.000000790 0.000000244 0.000000488 46 1 -0.000001510 0.000000611 -0.000000245 47 1 -0.000001492 0.000001615 0.000000315 48 1 -0.000001367 0.000001282 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003063 RMS 0.000000956 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 0.000000661 RMS 0.000000175 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -9.75D-10 DEPred=-7.92D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00070 0.00300 0.00446 0.00466 0.00573 Eigenvalues --- 0.00700 0.00785 0.00946 0.01222 0.01412 Eigenvalues --- 0.01667 0.01812 0.01901 0.01954 0.02040 Eigenvalues --- 0.02086 0.02089 0.02122 0.02154 0.02175 Eigenvalues --- 0.02203 0.02207 0.02218 0.02238 0.02276 Eigenvalues --- 0.02356 0.02407 0.02439 0.02537 0.02712 Eigenvalues --- 0.02844 0.03078 0.03897 0.04230 0.04539 Eigenvalues --- 0.04706 0.04872 0.05185 0.05336 0.05492 Eigenvalues --- 0.05574 0.05623 0.06233 0.06735 0.07003 Eigenvalues --- 0.07980 0.08395 0.08761 0.09007 0.11858 Eigenvalues --- 0.12069 0.13887 0.14302 0.14603 0.14711 Eigenvalues --- 0.15314 0.15380 0.15608 0.15658 0.15786 Eigenvalues --- 0.15858 0.15940 0.16068 0.16141 0.17694 Eigenvalues --- 0.18130 0.18662 0.19701 0.19931 0.20612 Eigenvalues --- 0.21055 0.21695 0.22137 0.22382 0.22684 Eigenvalues --- 0.22946 0.23318 0.23591 0.24278 0.24736 Eigenvalues --- 0.24851 0.24965 0.25312 0.26646 0.27847 Eigenvalues --- 0.28532 0.28748 0.30009 0.30207 0.31106 Eigenvalues --- 0.32332 0.32748 0.33653 0.33828 0.34153 Eigenvalues --- 0.34461 0.34586 0.34747 0.35089 0.35348 Eigenvalues --- 0.35412 0.35455 0.35560 0.35606 0.35689 Eigenvalues --- 0.35893 0.36035 0.36360 0.36666 0.36785 Eigenvalues --- 0.37709 0.38694 0.39652 0.40779 0.40920 Eigenvalues --- 0.41662 0.42617 0.43015 0.43457 0.44886 Eigenvalues --- 0.45739 0.45866 0.46504 0.47168 0.47424 Eigenvalues --- 0.48298 0.48863 0.49511 0.50453 0.50802 Eigenvalues --- 0.51027 0.51990 0.53138 0.54922 0.58903 Eigenvalues --- 0.62088 0.65187 1.30776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-1.69921987D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.43950 0.08124 0.09304 0.34344 0.04279 Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00001 0.00001 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00001 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64570 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 0.00000 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00001 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00001 0.00001 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00001 0.00001 1.86883 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00001 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 -0.00001 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 -0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00001 0.00001 2.08171 A47 2.20850 0.00000 0.00000 -0.00001 -0.00001 2.20849 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09192 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14092 0.00000 0.00001 0.00004 0.00004 3.14097 A85 3.14258 0.00000 0.00000 0.00002 0.00002 3.14260 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.12811 0.00000 0.00000 0.00001 0.00000 3.12811 D3 0.00818 0.00000 0.00000 0.00001 0.00001 0.00820 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24831 0.00000 -0.00001 -0.00002 -0.00003 1.24829 D6 -0.86633 0.00000 -0.00001 -0.00002 -0.00002 -0.86635 D7 -2.96654 0.00000 0.00000 -0.00001 -0.00002 -2.96655 D8 0.00556 0.00000 0.00000 0.00002 0.00002 0.00558 D9 3.08553 0.00000 -0.00001 0.00002 0.00001 3.08554 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00684 D11 3.14110 0.00000 0.00000 -0.00001 0.00000 3.14110 D12 -3.08009 0.00000 0.00000 0.00000 0.00001 -3.08008 D13 0.06784 0.00000 0.00001 0.00000 0.00001 0.06785 D14 -1.59133 0.00000 0.00000 0.00001 0.00001 -1.59132 D15 2.55000 0.00000 0.00001 0.00001 0.00002 2.55002 D16 0.50559 0.00000 0.00001 0.00001 0.00002 0.50561 D17 1.47519 0.00000 0.00000 0.00000 0.00000 1.47518 D18 -0.66667 0.00000 0.00000 0.00000 0.00000 -0.66667 D19 -2.71108 0.00000 0.00001 0.00000 0.00001 -2.71107 D20 -0.00269 0.00000 0.00001 -0.00004 -0.00003 -0.00273 D21 3.13202 0.00000 0.00000 -0.00002 -0.00002 3.13200 D22 -0.00121 0.00000 -0.00001 0.00004 0.00003 -0.00118 D23 -3.13579 0.00000 0.00000 0.00002 0.00002 -3.13578 D24 0.00476 0.00000 0.00000 -0.00002 -0.00001 0.00475 D25 3.13972 0.00000 0.00000 -0.00002 -0.00001 3.13970 D26 -0.00819 0.00000 0.00000 0.00001 0.00001 -0.00818 D27 -3.13624 0.00000 0.00000 -0.00001 -0.00001 -3.13624 D28 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D29 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13695 D30 0.94368 0.00000 0.00000 0.00000 0.00000 0.94368 D31 3.06664 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00002 0.00002 2.04197 D51 -1.06656 0.00000 -0.00001 0.00001 0.00000 -1.06655 D52 -2.13224 0.00000 0.00000 0.00001 0.00001 -2.13223 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00525 0.00000 0.00000 0.00003 0.00003 1.00528 D55 3.10225 0.00000 0.00000 0.00003 0.00003 3.10228 D56 -1.08953 0.00000 0.00000 0.00002 0.00003 -1.08950 D57 -1.13326 0.00000 0.00001 0.00002 0.00003 -1.13323 D58 0.96374 0.00000 0.00001 0.00003 0.00003 0.96377 D59 3.05515 0.00000 0.00001 0.00002 0.00003 3.05518 D60 3.08315 0.00000 0.00001 0.00003 0.00003 3.08318 D61 -1.10304 0.00000 0.00001 0.00003 0.00003 -1.10301 D62 0.98837 0.00000 0.00000 0.00002 0.00003 0.98840 D63 2.36830 0.00000 0.00000 -0.00001 0.00000 2.36830 D64 -0.78806 0.00000 0.00000 0.00001 0.00002 -0.78805 D65 -1.76649 0.00000 0.00000 0.00000 0.00000 -1.76649 D66 1.36033 0.00000 0.00000 0.00002 0.00002 1.36035 D67 0.30831 0.00000 0.00000 -0.00001 0.00000 0.30831 D68 -2.84806 0.00000 0.00000 0.00002 0.00002 -2.84804 D69 -0.01461 0.00000 0.00000 -0.00001 -0.00001 -0.01462 D70 3.13813 0.00000 0.00000 -0.00001 -0.00001 3.13812 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83218 0.00000 -0.00001 0.00000 0.00000 2.83218 D74 -0.30762 0.00000 -0.00001 0.00000 -0.00001 -0.30763 D75 -0.32107 0.00000 -0.00001 0.00000 0.00000 -0.32107 D76 2.82232 0.00000 -0.00001 0.00000 -0.00001 2.82231 D77 3.13161 0.00000 0.00000 -0.00001 -0.00001 3.13159 D78 -0.02914 0.00000 0.00000 -0.00002 -0.00002 -0.02916 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D81 -3.13524 0.00000 0.00000 0.00002 0.00002 -3.13522 D82 0.00039 0.00000 0.00000 0.00001 0.00001 0.00039 D83 0.00811 0.00000 0.00000 0.00001 0.00001 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 0.00001 0.00001 3.13875 D90 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D91 0.00693 0.00000 0.00000 0.00001 0.00001 0.00694 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14085 D94 0.00209 0.00000 0.00000 -0.00001 -0.00001 0.00207 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00001 0.00001 0.00313 D101 -3.10886 0.00000 0.00000 -0.00002 -0.00002 -3.10888 D102 0.02627 0.00000 0.00000 -0.00001 -0.00001 0.02625 D103 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00141 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00003 0.00003 -0.02326 D106 3.10759 0.00000 0.00000 0.00001 0.00001 3.10760 D107 -3.13279 0.00000 0.00000 0.00002 0.00002 -3.13276 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00001 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 -0.00001 -0.00001 3.13970 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 -0.00001 -0.00001 3.13197 D122 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.888803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926209 6.673672 2 9 0 -2.014811 10.809395 2.836394 3 9 0 2.403518 9.481211 -0.007346 4 8 0 1.073331 8.394731 4.462044 5 7 0 1.118730 11.163813 5.087811 6 7 0 2.143244 10.900644 5.930148 7 7 0 2.713902 12.533204 4.472649 8 7 0 -0.509827 7.358280 6.485070 9 7 0 3.787385 4.284596 11.983380 10 6 0 3.070917 11.746349 5.522181 11 6 0 1.479639 12.132289 4.227412 12 6 0 -0.105594 10.394843 5.142207 13 6 0 -0.065288 9.168640 4.189075 14 6 0 -1.364271 8.316378 4.369053 15 6 0 -1.369611 7.100458 3.431381 16 6 0 -1.497266 7.857320 5.797609 17 6 0 -2.208349 7.236609 8.038608 18 6 0 -0.889739 7.008707 7.764409 19 6 0 2.997189 4.747615 11.272009 20 6 0 0.110861 6.432146 8.681621 21 6 0 -0.107466 6.402922 10.064231 22 6 0 0.833235 5.848491 10.917206 23 6 0 2.017872 5.319997 10.391915 24 6 0 2.251842 5.352225 9.013060 25 6 0 1.301859 5.905468 8.168720 26 6 0 0.057835 9.654022 2.747341 27 6 0 1.183256 9.331011 1.991445 28 6 0 1.306114 9.807513 0.696376 29 6 0 0.343010 10.607142 0.103585 30 6 0 -0.785397 10.935832 0.846450 31 6 0 -0.906447 10.458295 2.140048 32 1 0 4.037433 11.801979 6.002491 33 1 0 0.820430 12.508981 3.458606 34 1 0 0.916348 7.957449 5.317652 35 1 0 -2.220433 8.952042 4.132472 36 1 0 -2.756597 7.023030 8.943948 37 1 0 -1.010502 6.831446 10.484946 38 1 0 0.658960 5.831227 11.986862 39 1 0 3.171049 4.943583 8.609208 40 1 0 1.477156 5.927184 7.099643 41 1 0 1.959024 8.713483 2.423614 42 1 0 0.474292 10.962674 -0.911109 43 1 0 -1.570795 11.558126 0.434497 44 1 0 -0.944900 11.045759 4.894992 45 1 0 -0.214882 10.059227 6.173897 46 1 0 -0.487717 6.482547 3.612480 47 1 0 -2.263842 6.495570 3.598370 48 1 0 -1.361972 7.422343 2.387628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898218 0.000000 3 F 8.727348 5.419646 0.000000 4 O 4.651714 4.243815 4.788036 0.000000 5 N 5.467711 3.874735 5.517468 2.839270 0.000000 6 N 5.980947 5.183538 6.110349 3.095100 1.352190 7 N 7.656842 5.292407 5.429673 4.451802 2.190486 8 N 2.553377 5.242901 7.426027 2.770063 4.368822 9 N 9.349632 12.645389 13.141439 8.990540 10.099219 10 C 7.258060 5.827175 6.012649 4.043214 2.083041 11 C 6.608453 3.986999 5.080841 3.766892 1.344801 12 C 4.095288 3.022208 5.800713 2.419284 1.446804 13 C 4.035222 2.884869 4.878797 1.403531 2.488039 14 C 2.848384 2.997896 5.891174 2.440633 3.845750 15 C 3.718434 3.811366 5.632879 2.950487 5.044447 16 C 1.733991 4.213241 7.179878 2.946271 4.275528 17 C 1.718385 6.313897 9.541747 4.990239 5.932924 18 C 2.539959 6.324267 8.795396 4.084155 5.335075 19 C 8.192656 11.533644 12.246764 7.961050 9.107168 20 C 3.986524 7.605621 9.489532 4.752149 6.026603 21 C 4.705033 8.677362 10.826706 6.061854 6.995312 22 C 6.079275 9.900579 11.619306 6.943349 7.894048 23 C 6.761463 10.172607 11.207545 6.746075 7.943058 24 C 6.292609 9.280961 9.921656 5.599775 7.103948 25 C 4.975595 7.967591 8.991532 4.470805 6.097190 26 C 5.263407 2.374591 3.622208 2.357382 2.980396 27 C 6.428858 3.623147 2.346650 2.644345 3.598723 28 C 7.598810 4.075781 1.343872 4.028696 4.599930 29 C 7.840684 3.615034 2.350685 4.942095 5.074853 30 C 6.919815 2.342503 3.607502 4.794224 4.654763 31 C 5.595990 1.355228 4.064709 3.683678 3.645326 32 H 8.055200 6.902106 6.646336 4.771605 3.124536 33 H 6.773015 3.363678 4.866866 4.242393 2.133722 34 H 4.137105 4.783506 5.734904 0.973614 3.220955 35 H 2.847013 2.274172 6.228888 3.356799 4.117598 36 H 2.454657 7.224197 10.620503 6.052881 6.858136 37 H 4.432945 8.679463 11.347466 6.562131 7.241001 38 H 6.778576 10.754640 12.658076 7.960285 8.731825 39 H 7.115239 9.727605 9.768530 5.788766 7.436633 40 H 4.914437 7.362412 7.999909 3.634390 5.621229 41 H 6.572390 4.511608 2.587769 2.245274 3.715932 42 H 8.874955 4.501434 2.594886 5.985312 6.036787 43 H 7.357867 2.554772 4.505992 5.763646 5.389097 44 H 4.133554 2.332039 6.139433 3.359859 2.075978 45 H 3.537289 3.865414 6.737796 2.713021 2.044068 46 H 4.210336 4.653594 5.518548 2.610571 5.164447 47 H 3.469085 4.387677 6.610559 3.935667 5.954218 48 H 4.613169 3.478464 4.914647 3.343567 5.238651 6 7 8 9 10 6 N 0.000000 7 N 2.261681 0.000000 8 N 4.460388 6.420444 0.000000 9 N 9.116848 11.207274 7.625286 0.000000 10 C 1.319936 1.359455 5.744913 9.896373 0.000000 11 C 2.203776 1.320711 5.643240 11.272401 2.087473 12 C 2.435972 3.601451 3.344757 9.964540 3.472920 13 C 3.302845 4.373168 2.957466 9.972370 4.272884 14 C 4.627970 5.867184 2.474985 10.038566 5.724098 15 C 5.746773 6.875612 3.182879 10.375952 6.758257 16 C 4.746862 6.430656 1.302566 8.885700 6.005723 17 C 6.066887 8.062167 2.305052 7.760440 7.385175 18 C 5.264093 7.371701 1.379581 6.862652 6.569599 19 C 8.192953 10.340548 6.483018 1.159675 9.058048 20 C 5.627492 7.855837 2.463294 5.387988 6.854542 21 C 6.510441 8.763918 3.726258 4.831180 7.699646 22 C 7.218804 9.473891 4.871048 3.508490 8.300497 23 C 7.146098 9.356951 5.080089 2.595379 8.131496 24 C 6.348315 8.508542 4.247565 3.510061 7.330890 25 C 5.538133 7.718917 2.868370 4.832877 6.652039 26 C 4.004154 4.280311 4.423040 11.315684 4.599590 27 C 4.347264 4.330507 5.191421 11.492892 4.675812 28 C 5.411847 4.865336 6.542580 12.808426 5.491995 29 C 6.105393 5.331000 7.211504 13.891287 6.172557 30 C 5.867040 5.286399 6.683476 13.754290 6.114782 31 C 4.884787 4.780502 5.352253 12.531473 5.377484 32 H 2.098950 2.151010 6.376277 9.609610 1.080716 33 H 3.231888 2.148047 6.120358 12.211270 3.147164 34 H 3.246972 4.988262 1.937999 8.134165 4.363458 35 H 5.105915 6.106399 3.316771 10.932324 6.143113 36 H 6.937386 8.959960 3.347603 7.717569 8.244886 37 H 6.873913 9.084544 4.065371 5.634844 8.089703 38 H 8.036534 10.276316 5.828179 3.489860 9.088361 39 H 6.612135 8.655776 4.887901 3.492731 7.471104 40 H 5.152349 7.215964 2.524646 5.646782 6.236277 41 H 4.136833 4.399847 4.942390 10.693319 4.476126 42 H 7.042162 6.038814 8.286351 14.894334 6.981679 43 H 6.665474 5.967921 7.441357 14.662573 6.889518 44 H 3.260252 3.972115 4.039200 10.879021 4.124437 45 H 2.515582 4.194351 2.734764 9.116721 3.750679 46 H 5.640312 6.899326 3.003193 9.652951 6.634640 47 H 6.653140 7.873711 3.486240 10.574221 7.728608 48 H 6.077381 6.861556 4.185604 11.333128 6.940674 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342378 1.553596 0.000000 14 C 4.761204 2.549912 1.564001 0.000000 15 C 5.837055 3.921433 2.559831 1.535486 0.000000 16 C 5.440850 2.967377 2.521409 1.506385 2.487604 17 C 7.217628 4.773380 4.810858 3.917143 4.684930 18 C 6.661486 4.353934 4.257703 3.669281 4.360485 19 C 10.318077 8.893420 8.893378 8.911184 9.277945 20 C 7.362416 5.317638 5.263306 4.931996 5.495767 21 C 8.331447 6.337330 6.493722 6.138072 6.787803 22 C 9.200940 7.409543 7.556353 7.334699 7.903008 23 C 9.203159 7.604118 7.591234 7.529413 7.943181 24 C 8.334746 6.780044 6.573046 6.590089 6.879417 25 C 7.371487 5.594210 5.324936 5.230507 5.568405 26 C 3.217754 2.512152 1.526222 2.538036 3.004364 27 C 3.596464 3.566536 2.532747 3.629379 3.683192 28 C 4.231183 4.701414 3.806291 4.779434 4.686992 29 C 4.541360 5.063006 4.350544 5.133871 5.128755 30 C 4.241793 4.382731 3.848984 4.427795 4.661895 31 C 3.585074 3.107789 2.563059 3.125040 3.627275 32 H 3.130866 4.459237 5.201468 6.632943 7.612557 33 H 1.080516 2.856853 3.532132 4.814535 5.835163 34 H 4.351461 2.648780 1.924649 2.495975 3.085135 35 H 4.879910 2.752051 2.166742 1.092270 2.154946 36 H 8.142232 5.731507 5.869889 4.953886 5.684903 37 H 8.570675 6.485485 6.781879 6.303517 7.067822 38 H 10.029255 8.261987 8.512833 8.264409 8.883823 39 H 8.587113 7.243806 6.918277 7.065677 7.216620 40 H 6.837620 5.128024 4.621425 4.608478 4.789238 41 H 3.895091 3.805308 2.724309 3.871268 3.833700 42 H 5.364991 6.107482 5.433377 6.185734 6.097041 43 H 4.901124 5.065825 4.698198 5.102188 5.375183 44 H 2.739453 1.090524 2.189889 2.811051 4.229413 45 H 3.310256 1.090397 2.180606 2.759725 4.196321 46 H 6.014002 4.218073 2.779568 2.168797 1.091946 47 H 6.795730 4.716545 3.511107 2.172216 1.092440 48 H 5.800272 4.242870 2.824208 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226552 1.365964 0.000000 19 C 7.735596 6.614196 5.702982 0.000000 20 C 3.596487 2.537589 1.474754 4.228315 0.000000 21 C 4.717083 3.035109 2.503619 3.719899 1.400046 22 C 5.973014 4.411851 3.775562 2.453673 2.420809 23 C 6.316792 5.203114 4.267286 1.435704 2.792611 24 C 5.538089 4.939004 3.764650 2.454373 2.420719 25 C 4.155357 3.756384 2.486705 3.720910 1.399619 26 C 3.866603 6.243155 5.750353 10.265603 6.752701 27 C 4.883016 7.242768 6.558774 10.508413 7.369661 28 C 6.138792 8.536356 7.912785 11.845097 8.751335 29 C 6.585595 8.990802 8.553165 12.888461 9.542913 30 C 5.873498 8.211954 7.955587 12.700168 9.081650 31 C 4.526797 6.845964 6.597983 11.456132 7.748352 32 H 6.799647 7.999885 7.096255 8.866452 7.171528 33 H 5.699175 7.612347 7.191497 11.226146 8.044333 34 H 2.462908 4.205585 3.185699 7.077239 3.780429 35 H 2.119922 4.266235 4.328772 9.791516 5.699085 36 H 3.490186 1.079736 2.208320 6.610857 2.939434 37 H 4.822912 2.753827 2.728979 4.585129 2.160758 38 H 6.860117 5.077919 4.649090 2.674424 3.403841 39 H 6.179654 5.875498 4.633402 2.675657 3.403794 40 H 3.777288 4.022336 2.685850 4.594619 2.150442 41 H 4.905385 7.146770 6.288545 9.751923 6.912515 42 H 7.650959 10.058706 9.631150 13.907564 10.615001 43 H 6.516468 8.769521 8.653824 13.590483 9.854882 44 H 3.359460 5.097867 4.953220 9.791478 6.061239 45 H 2.575752 3.926606 3.505829 8.032519 4.421595 46 H 2.771999 4.808304 4.204399 8.592028 5.104608 47 H 2.697898 4.501992 4.416712 9.466707 5.610942 48 H 3.440273 5.717030 5.413305 10.251277 6.539424 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407730 1.399501 0.000000 24 C 2.788415 2.425799 1.398936 0.000000 25 C 2.413839 2.788733 2.407914 1.386166 0.000000 26 C 8.008361 9.045994 9.003613 7.910648 6.707503 27 C 8.683866 9.587474 9.346268 8.140988 7.064498 28 C 10.067082 10.970999 10.707375 9.482152 8.429821 29 C 10.820946 11.824529 11.687978 10.518391 9.384643 30 C 10.294385 11.398295 11.424178 10.348672 9.125614 31 C 8.937399 10.065549 10.151210 9.126063 7.870815 32 H 7.926395 8.358548 8.084662 7.338336 6.851624 33 H 9.043187 9.999650 10.059132 9.171698 8.125474 34 H 5.098506 5.984114 5.823887 4.714528 3.533813 35 H 6.793262 8.061609 8.386633 7.535255 6.162747 36 H 2.942357 4.261476 5.271858 5.280229 4.280302 37 H 1.084486 2.133639 3.385880 3.872652 3.401375 38 H 2.147267 1.083897 2.156815 3.407376 3.872601 39 H 3.872392 3.407505 2.156281 1.083986 2.147818 40 H 3.395015 3.872288 3.391181 2.142867 1.083570 41 H 8.245490 9.034195 8.661007 7.403013 6.428301 42 H 11.899070 12.891577 12.727168 11.538022 10.426097 43 H 11.020401 12.176473 12.285886 11.256887 10.001145 44 H 6.998447 8.151099 8.472222 7.719713 6.495215 45 H 5.339925 6.428672 6.725859 6.025068 4.851138 46 H 6.463437 7.450232 7.320536 6.160282 4.928988 47 H 6.816590 7.973453 8.115868 7.142654 5.826709 48 H 7.844949 8.947046 8.939341 7.825687 6.543540 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405871 1.385407 0.000000 29 C 2.824750 2.428692 1.385056 0.000000 30 C 2.442840 2.786048 2.381186 1.390391 0.000000 31 C 1.394811 2.379014 2.720869 2.393842 1.384229 32 H 5.571976 5.508222 6.292286 7.062117 7.112993 33 H 3.039446 3.519048 3.894064 3.886011 3.446279 34 H 3.197171 3.608540 4.993079 5.876741 5.635455 35 H 2.757149 4.038900 4.997512 5.053962 4.097889 36 H 7.296649 8.317843 9.606321 10.030226 9.206797 37 H 8.305348 9.121401 10.489985 11.129265 10.478419 38 H 10.017178 10.603383 11.987690 12.810990 12.339041 39 H 8.138908 8.185086 9.473580 10.602799 10.574542 40 H 5.903078 6.145413 7.489194 8.493123 8.325150 41 H 2.145678 1.081631 2.146286 3.402937 3.867574 42 H 3.907719 3.404376 2.147169 1.083163 2.162533 43 H 3.409883 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987480 4.922265 4.980831 4.053174 45 H 3.461193 4.469675 5.690345 6.120470 5.429146 46 H 3.332319 3.678811 4.772514 5.478571 5.250836 47 H 4.011267 4.743882 5.668785 5.992848 5.429069 48 H 2.669389 3.205957 3.958289 4.273964 3.879726 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987643 4.161768 0.000000 34 H 4.435535 4.999059 4.917488 0.000000 35 H 2.822253 7.126009 4.727870 3.497608 0.000000 36 H 7.843287 8.811887 8.542818 5.245348 5.211416 37 H 9.099571 8.383331 9.217167 5.628638 6.805497 38 H 10.991815 9.103661 10.832803 7.004672 8.928708 39 H 9.428046 7.388044 9.449305 5.000141 8.073227 40 H 7.128121 6.501690 7.550397 2.758981 5.623703 41 H 3.366853 5.164005 4.095535 3.167683 4.521612 42 H 3.386797 7.822933 4.648149 6.929953 6.061509 43 H 2.135391 7.906596 3.970808 6.557131 4.570419 44 H 2.817146 5.159658 2.705663 3.630502 2.567503 45 H 4.112111 4.598777 3.800785 2.535806 3.068471 46 H 4.260277 7.381429 6.168697 2.656001 3.061225 47 H 4.435360 8.581599 6.759688 3.899568 2.514240 48 H 3.079903 7.835944 5.637708 3.749949 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336713 0.000000 38 H 4.727129 2.458311 0.000000 39 H 6.290718 4.956590 4.301982 0.000000 40 H 4.746261 4.297255 4.956164 2.472960 0.000000 41 H 8.222497 8.794613 10.072402 7.344572 5.464514 42 H 11.094214 12.212360 13.882489 11.581814 9.514938 43 H 9.715142 11.120565 13.085348 11.535302 9.242386 44 H 5.988208 7.000880 8.947532 8.244574 6.076730 45 H 4.832389 5.443962 7.240866 6.600386 4.560020 46 H 5.819319 6.901146 8.477579 6.381400 4.040972 47 H 5.394091 7.007753 8.907913 7.553490 5.155292 48 H 6.714890 8.126453 9.937862 8.087063 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469899 5.977610 4.533242 0.000000 45 H 4.538890 7.175549 6.084893 1.772504 0.000000 46 H 3.518099 6.438933 6.085568 4.762012 4.407713 47 H 4.912412 6.912872 6.009982 4.911726 4.850900 48 H 3.563335 5.175662 4.578541 4.426055 4.754451 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729799 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415049243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990513408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000026 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000841 0.000000023 0.000000510 2 9 0.000000434 0.000000529 -0.000000318 3 9 -0.000001071 0.000000172 -0.000000187 4 8 -0.000000527 -0.000000212 -0.000000910 5 7 0.000003966 0.000001811 -0.000002634 6 7 -0.000003927 0.000002992 0.000000880 7 7 -0.000002003 0.000001762 0.000001610 8 7 -0.000000494 -0.000000291 -0.000002160 9 7 -0.000001904 -0.000001136 -0.000001137 10 6 0.000005130 -0.000004984 -0.000002026 11 6 -0.000000156 -0.000003579 0.000001556 12 6 0.000001433 0.000000772 0.000000734 13 6 -0.000000508 -0.000001276 0.000002392 14 6 0.000000084 0.000001966 0.000000897 15 6 -0.000001529 0.000001139 0.000000834 16 6 0.000001152 0.000001793 -0.000000023 17 6 0.000000643 0.000001550 0.000000587 18 6 -0.000002000 -0.000000094 0.000002968 19 6 0.000000550 -0.000003568 -0.000005409 20 6 -0.000000071 -0.000000817 -0.000002686 21 6 -0.000000045 -0.000000177 0.000002095 22 6 -0.000000849 -0.000001045 -0.000001101 23 6 0.000002248 -0.000002950 0.000002881 24 6 0.000001151 -0.000001615 -0.000000485 25 6 -0.000001110 -0.000001318 -0.000001938 26 6 0.000000168 -0.000000130 0.000000834 27 6 -0.000001153 -0.000001280 0.000002059 28 6 0.000000386 0.000000890 -0.000001543 29 6 -0.000000278 0.000001348 -0.000000101 30 6 -0.000001546 0.000000260 0.000003846 31 6 -0.000000469 0.000004712 -0.000001009 32 1 0.000004000 -0.000002170 0.000000098 33 1 0.000002498 -0.000000473 0.000001653 34 1 -0.000001242 0.000001070 -0.000002379 35 1 0.000000681 0.000001492 0.000000827 36 1 0.000000146 0.000000607 0.000001231 37 1 0.000000090 -0.000000330 -0.000000232 38 1 0.000000180 -0.000001217 -0.000001140 39 1 -0.000001635 -0.000001764 -0.000001556 40 1 -0.000000786 -0.000000684 -0.000001308 41 1 -0.000000598 -0.000000335 -0.000000479 42 1 -0.000000475 0.000001212 0.000000098 43 1 0.000000222 0.000001672 0.000001165 44 1 0.000001055 0.000001218 0.000000636 45 1 0.000001487 -0.000000352 0.000000011 46 1 -0.000001174 0.000000608 -0.000000130 47 1 -0.000001556 0.000000923 0.000000255 48 1 -0.000001440 0.000001277 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005409 RMS 0.000001686 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 0.000004257 RMS 0.000000855 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 7.43D-10 DEPred=-3.89D-11 R=-1.91D+01 Trust test=-1.91D+01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00243 0.00301 0.00405 0.00428 0.00648 Eigenvalues --- 0.00737 0.00866 0.01011 0.01331 0.01615 Eigenvalues --- 0.01737 0.01823 0.01853 0.01958 0.02059 Eigenvalues --- 0.02076 0.02112 0.02146 0.02162 0.02177 Eigenvalues --- 0.02199 0.02212 0.02236 0.02262 0.02306 Eigenvalues --- 0.02375 0.02427 0.02478 0.02511 0.02598 Eigenvalues --- 0.02783 0.03462 0.03652 0.04532 0.04718 Eigenvalues --- 0.04854 0.04956 0.05236 0.05386 0.05580 Eigenvalues --- 0.05613 0.05957 0.06472 0.06616 0.07108 Eigenvalues --- 0.07786 0.08272 0.08578 0.08777 0.11874 Eigenvalues --- 0.12193 0.13976 0.14423 0.14787 0.14913 Eigenvalues --- 0.15236 0.15396 0.15608 0.15777 0.15812 Eigenvalues --- 0.15928 0.15961 0.16055 0.16199 0.17696 Eigenvalues --- 0.17986 0.18825 0.19265 0.19883 0.20364 Eigenvalues --- 0.21108 0.21813 0.22105 0.22241 0.22717 Eigenvalues --- 0.22883 0.23226 0.23563 0.24348 0.24754 Eigenvalues --- 0.24888 0.25019 0.25502 0.26489 0.27817 Eigenvalues --- 0.28591 0.29094 0.29635 0.29947 0.30904 Eigenvalues --- 0.32294 0.33183 0.33454 0.34093 0.34160 Eigenvalues --- 0.34444 0.34596 0.34826 0.35258 0.35376 Eigenvalues --- 0.35484 0.35548 0.35559 0.35703 0.35716 Eigenvalues --- 0.35994 0.36204 0.36469 0.36838 0.37126 Eigenvalues --- 0.37966 0.38218 0.39126 0.39903 0.40592 Eigenvalues --- 0.41562 0.42611 0.42948 0.43563 0.44869 Eigenvalues --- 0.45573 0.45829 0.46577 0.47353 0.47572 Eigenvalues --- 0.48464 0.48618 0.49398 0.49902 0.50982 Eigenvalues --- 0.51404 0.51899 0.52902 0.54759 0.58878 Eigenvalues --- 0.59966 0.64134 1.29116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-4.23665305D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02164 0.44264 0.08692 0.08274 0.36606 Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 -0.00001 0.00000 -0.00001 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00001 0.00000 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00001 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64570 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 -0.00001 0.00000 -0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86883 0.00000 -0.00001 0.00000 -0.00001 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 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-3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.918495D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926233 6.673690 2 9 0 -2.014835 10.809362 2.836358 3 9 0 2.403556 9.481229 -0.007310 4 8 0 1.073325 8.394739 4.462047 5 7 0 1.118727 11.163832 5.087793 6 7 0 2.143241 10.900670 5.930127 7 7 0 2.713889 12.533225 4.472625 8 7 0 -0.509835 7.358279 6.485080 9 7 0 3.787390 4.284617 11.983383 10 6 0 3.070924 11.746357 5.522142 11 6 0 1.479627 12.132306 4.227395 12 6 0 -0.105595 10.394859 5.142201 13 6 0 -0.065294 9.168645 4.189080 14 6 0 -1.364273 8.316386 4.369068 15 6 0 -1.369611 7.100452 3.431413 16 6 0 -1.497268 7.857337 5.797626 17 6 0 -2.208354 7.236629 8.038628 18 6 0 -0.889750 7.008707 7.764422 19 6 0 2.997202 4.747606 11.271984 20 6 0 0.110850 6.432130 8.681621 21 6 0 -0.107476 6.402886 10.064233 22 6 0 0.833229 5.848452 10.917199 23 6 0 2.017875 5.319977 10.391902 24 6 0 2.251840 5.352224 9.013045 25 6 0 1.301849 5.905465 8.168710 26 6 0 0.057831 9.654018 2.747343 27 6 0 1.183262 9.331011 1.991461 28 6 0 1.306138 9.807521 0.696394 29 6 0 0.343036 10.607144 0.103591 30 6 0 -0.785387 10.935820 0.846441 31 6 0 -0.906450 10.458286 2.140036 32 1 0 4.037452 11.801975 6.002436 33 1 0 0.820415 12.508998 3.458595 34 1 0 0.916333 7.957453 5.317648 35 1 0 -2.220434 8.952048 4.132480 36 1 0 -2.756601 7.023056 8.943969 37 1 0 -1.010519 6.831395 10.484951 38 1 0 0.658952 5.831174 11.986853 39 1 0 3.171047 4.943593 8.609184 40 1 0 1.477144 5.927196 7.099634 41 1 0 1.959029 8.713488 2.423638 42 1 0 0.474329 10.962678 -0.911101 43 1 0 -1.570786 11.558104 0.434475 44 1 0 -0.944904 11.045772 4.894988 45 1 0 -0.214870 10.059245 6.173893 46 1 0 -0.487703 6.482559 3.612507 47 1 0 -2.263827 6.495547 3.598426 48 1 0 -1.361995 7.422320 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898222 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467717 3.874767 5.517428 2.839277 0.000000 6 N 5.980951 5.183564 6.110298 3.095104 1.352187 7 N 7.656844 5.292439 5.429623 4.451812 2.190482 8 N 2.553376 5.242916 7.426029 2.770074 4.368851 9 N 9.349628 12.645401 13.141404 8.990537 10.099234 10 C 7.258067 5.827207 6.012573 4.043210 2.083043 11 C 6.608454 3.987033 5.080805 3.766902 1.344796 12 C 4.095292 3.022238 5.800692 2.419285 1.446805 13 C 4.035221 2.884878 4.878793 1.403529 2.488044 14 C 2.848383 2.997893 5.891187 2.440629 3.845752 15 C 3.718429 3.811354 5.632913 2.950479 5.044450 16 C 1.733991 4.213245 7.179885 2.946273 4.275535 17 C 1.718385 6.313911 9.541754 4.990247 5.932943 18 C 2.539957 6.324287 8.795400 4.084168 5.335109 19 C 8.192654 11.533654 12.246717 7.961038 9.107187 20 C 3.986522 7.605642 9.489523 4.752157 6.026643 21 C 4.705035 8.677397 10.826701 6.061869 6.995365 22 C 6.079276 9.900610 11.619290 6.943357 7.894096 23 C 6.761465 10.172627 11.207515 6.746074 7.943090 24 C 6.292607 9.280966 9.921619 5.599766 7.103967 25 C 4.975590 7.967595 8.991505 4.470801 6.097213 26 C 5.263408 2.374592 3.622209 2.357376 2.980393 27 C 6.428859 3.623147 2.346651 2.644330 3.598703 28 C 7.598820 4.075782 1.343872 4.028684 4.599900 29 C 7.840698 3.615033 2.350686 4.942084 5.074826 30 C 6.919825 2.342500 3.607504 4.794216 4.654751 31 C 5.595999 1.355226 4.064711 3.683676 3.645327 32 H 8.055210 6.902138 6.646242 4.771593 3.124541 33 H 6.773017 3.363715 4.866849 4.242406 2.133717 34 H 4.137099 4.783506 5.734886 0.973612 3.220972 35 H 2.847016 2.274163 6.228899 3.356793 4.117597 36 H 2.454659 7.224212 10.620511 6.052891 6.858155 37 H 4.432945 8.679508 11.347471 6.562152 7.241065 38 H 6.778575 10.754676 12.658061 7.960294 8.731877 39 H 7.115232 9.727596 9.768478 5.788747 7.436638 40 H 4.914429 7.362403 7.999878 3.634378 5.621238 41 H 6.572388 4.511610 2.587768 2.245258 3.715913 42 H 8.874971 4.501433 2.594888 5.985301 6.036758 43 H 7.357880 2.554767 4.505993 5.763639 5.389090 44 H 4.133554 2.332080 6.139422 3.359861 2.075978 45 H 3.537299 3.865448 6.737769 2.713014 2.044066 46 H 4.210343 4.653575 5.518557 2.610547 5.164436 47 H 3.469075 4.387681 6.610605 3.935653 5.954224 48 H 4.613158 3.478446 4.914707 3.343573 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420471 0.000000 9 N 9.116868 11.207293 7.625279 0.000000 10 C 1.319937 1.359457 5.744938 9.896389 0.000000 11 C 2.203772 1.320711 5.643265 11.272416 2.087475 12 C 2.435966 3.601449 3.344780 9.964544 3.472920 13 C 3.302844 4.373175 2.957475 9.972365 4.272881 14 C 4.627967 5.867186 2.474983 10.038555 5.724094 15 C 5.746769 6.875618 3.182856 10.375923 6.758249 16 C 4.746866 6.430661 1.302565 8.885692 6.005726 17 C 6.066905 8.062182 2.305054 7.760439 7.385196 18 C 5.264128 7.371733 1.379584 6.862648 6.569633 19 C 8.192977 10.340571 6.483006 1.159674 9.058070 20 C 5.627537 7.855878 2.463289 5.387986 6.854586 21 C 6.510500 8.763974 3.726258 4.831168 7.699707 22 C 7.218858 9.473943 4.871044 3.508475 8.300553 23 C 7.146137 9.356988 5.080084 2.595374 8.131533 24 C 6.348341 8.508565 4.247554 3.510072 7.330910 25 C 5.538164 7.718945 2.868358 4.832886 6.652065 26 C 4.004147 4.280313 4.423047 11.315676 4.599578 27 C 4.347238 4.330493 5.191422 11.492871 4.675774 28 C 5.411809 4.865300 6.542586 12.808403 5.491939 29 C 6.105360 5.330965 7.211513 13.891270 6.172510 30 C 5.867023 5.286383 6.683485 13.754282 6.114760 31 C 4.884783 4.780502 5.352267 12.531472 5.377478 32 H 2.098956 2.151016 6.376300 9.609627 1.080719 33 H 3.231882 2.148044 6.120383 12.211282 3.147164 34 H 3.246992 4.988283 1.938005 8.134169 4.363470 35 H 5.105910 6.106396 3.316772 10.932316 6.143109 36 H 6.937405 8.959975 3.347606 7.717571 8.244909 37 H 6.873982 9.084611 4.065374 5.634829 8.089778 38 H 8.036593 10.276375 5.828175 3.489838 9.088426 39 H 6.612147 8.655786 4.887885 3.492756 7.471107 40 H 5.152365 7.215978 2.524630 5.646797 6.236284 41 H 4.136806 4.399836 4.942388 10.693293 4.476084 42 H 7.042125 6.038772 8.286361 14.894314 6.981625 43 H 6.665464 5.967911 7.441369 14.662569 6.889504 44 H 3.260247 3.972113 4.039218 10.879024 4.124442 45 H 2.515572 4.194344 2.734787 9.116720 3.750675 46 H 5.640295 6.899315 3.003173 9.652923 6.634613 47 H 6.653134 7.873719 3.486197 10.574164 7.728601 48 H 6.077392 6.861580 4.185590 11.333108 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837063 3.921435 2.559829 1.535487 0.000000 16 C 5.440854 2.967381 2.521408 1.506384 2.487597 17 C 7.217642 4.773394 4.810863 3.917143 4.684919 18 C 6.661515 4.353959 4.257714 3.669281 4.360465 19 C 10.318094 8.893427 8.893368 8.911167 9.277903 20 C 7.362452 5.317664 5.263313 4.931989 5.495735 21 C 8.331496 6.337368 6.493737 6.138071 6.787774 22 C 9.200985 7.409574 7.556362 7.334693 7.902974 23 C 9.203189 7.604137 7.591234 7.529403 7.943145 24 C 8.334764 6.780051 6.573037 6.590072 6.879377 25 C 7.371508 5.594221 5.324930 5.230490 5.568364 26 C 3.217758 2.512151 1.526222 2.538038 3.004371 27 C 3.596454 3.566523 2.532742 3.629382 3.683208 28 C 4.231157 4.701400 3.806290 4.779447 4.687023 29 C 4.541334 5.062996 4.350544 5.133885 5.128786 30 C 4.241782 4.382729 3.848984 4.427804 4.661914 31 C 3.585077 3.107795 2.563065 3.125048 3.627289 32 H 3.130872 4.459239 5.201462 6.632937 7.612543 33 H 1.080514 2.856853 3.532145 4.814542 5.835180 34 H 4.351477 2.648785 1.924641 2.495957 3.085106 35 H 4.879908 2.752051 2.166736 1.092269 2.154949 36 H 8.142245 5.731521 5.869894 4.953888 5.684893 37 H 8.570736 6.485533 6.781901 6.303520 7.067796 38 H 10.029306 8.262022 8.512844 8.264404 8.883788 39 H 8.587117 7.243800 6.918257 7.065652 7.216573 40 H 6.837628 5.128022 4.621409 4.608456 4.789194 41 H 3.895084 3.805294 2.724305 3.871269 3.833711 42 H 5.364960 6.107471 5.433378 6.185750 6.097076 43 H 4.901119 5.065828 4.698200 5.102196 5.375200 44 H 2.739451 1.090524 2.189892 2.811052 4.229418 45 H 3.310251 1.090397 2.180602 2.759725 4.196318 46 H 6.013993 4.218063 2.779554 2.168797 1.091947 47 H 6.795743 4.716550 3.511108 2.172221 1.092441 48 H 5.800295 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717084 3.035110 2.503617 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420810 23 C 6.316787 5.203121 4.267287 1.435700 2.792614 24 C 5.538079 4.939009 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265588 6.752706 27 C 4.883016 7.242770 6.558777 10.508381 7.369655 28 C 6.138800 8.536365 7.912793 11.845063 8.751333 29 C 6.585605 8.990816 8.553177 12.888436 9.542916 30 C 5.873505 8.211966 7.955600 12.700154 9.081658 31 C 4.526806 6.845978 6.597999 11.456127 7.748365 32 H 6.799650 7.999909 7.096290 8.866475 7.171574 33 H 5.699181 7.612359 7.191523 11.226160 8.044365 34 H 2.462899 4.205590 3.185711 7.077234 3.780440 35 H 2.119923 4.266239 4.328775 9.791505 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822914 2.753820 2.728975 4.585130 2.160759 38 H 6.860113 5.077917 4.649085 2.674428 3.403840 39 H 6.179638 5.875500 4.633399 2.675656 3.403791 40 H 3.777273 4.022340 2.685851 4.594618 2.150442 41 H 4.905383 7.146769 6.288545 9.751884 6.912504 42 H 7.650971 10.058721 9.631163 13.907537 10.615004 43 H 6.516477 8.769536 8.653840 13.590474 9.854893 44 H 3.359461 5.097876 4.953240 9.791485 6.061262 45 H 2.575756 3.926624 3.505856 8.032524 4.421623 46 H 2.771999 4.808306 4.204387 8.591985 5.104579 47 H 2.697882 4.501963 4.416667 9.466637 5.610881 48 H 3.440267 5.717018 5.413290 10.251243 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008375 9.046000 9.003609 7.910635 6.707493 27 C 8.683868 9.587467 9.346249 8.140961 7.064477 28 C 10.067087 10.970994 10.707356 9.482125 8.429802 29 C 10.820958 11.824532 11.687966 10.518369 9.384629 30 C 10.294403 11.398306 11.424176 10.348658 9.125604 31 C 8.937423 10.065567 10.151216 9.126057 7.870812 32 H 7.926461 8.358610 8.084701 7.338356 6.851649 33 H 9.043231 9.999690 10.059159 9.171713 8.125492 34 H 5.098522 5.984125 5.823892 4.714526 3.533813 35 H 6.793269 8.061611 8.386630 7.535243 6.162735 36 H 2.942357 4.261480 5.271870 5.280240 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245484 9.034181 8.660982 7.402981 6.428276 42 H 11.899082 12.891578 12.727155 11.537999 10.426081 43 H 11.020425 12.176490 12.285889 11.256877 10.001138 44 H 6.998483 8.151130 8.472240 7.719719 6.495222 45 H 5.339966 6.428704 6.725876 6.025072 4.851146 46 H 6.463411 7.450199 7.320499 6.160241 4.928947 47 H 6.816531 7.973389 8.115803 7.142587 5.826641 48 H 7.844928 8.947020 8.939314 7.825656 6.543509 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571960 5.508174 6.292218 7.062061 7.112966 33 H 3.039461 3.519053 3.894054 3.885999 3.446278 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038901 4.997522 5.053976 4.097897 36 H 7.296655 8.317845 9.606331 10.030241 9.206811 37 H 8.305370 9.121411 10.489999 11.129287 10.478448 38 H 10.017187 10.603378 11.987687 12.810996 12.339056 39 H 8.138882 8.185046 9.473538 10.602762 10.574513 40 H 5.903058 6.145384 7.489168 8.493099 8.325129 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922260 4.980830 4.053180 45 H 3.461188 4.469657 5.690327 6.120459 5.429145 46 H 3.332307 3.678803 4.772520 5.478578 5.250835 47 H 4.011282 4.743904 5.668828 5.992899 5.429110 48 H 2.669411 3.205995 3.958343 4.274013 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416058 0.000000 33 H 2.987654 4.161772 0.000000 34 H 4.435530 4.999066 4.917504 0.000000 35 H 2.822258 7.126005 4.727872 3.497592 0.000000 36 H 7.843302 8.811915 8.542830 5.245355 5.211421 37 H 9.099604 8.383413 9.217222 5.628658 6.805509 38 H 10.991836 9.103734 10.832848 7.004684 8.928712 39 H 9.428027 7.388043 9.449306 5.000129 8.073206 40 H 7.128106 6.501695 7.550402 2.758971 5.623683 41 H 3.366856 5.163951 4.095543 3.167665 4.521611 42 H 3.386797 7.822868 4.648131 6.929940 6.061526 43 H 2.135387 7.906580 3.970811 6.557121 4.570428 44 H 2.817158 5.159667 2.705662 3.630504 2.567503 45 H 4.112119 4.598777 3.800783 2.535805 3.068475 46 H 4.260273 7.381393 6.168697 2.655962 3.061226 47 H 4.435390 8.581583 6.759711 3.899528 2.514259 48 H 3.079923 7.835945 5.637740 3.749934 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727127 2.458309 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746270 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794616 10.072389 7.344527 5.464483 42 H 11.094230 12.212383 13.882494 11.581775 9.514914 43 H 9.715159 11.120600 13.085370 11.535276 9.242366 44 H 5.988217 7.000927 8.947566 8.244567 6.076726 45 H 4.832408 5.444015 7.240901 6.600376 4.560014 46 H 5.819324 6.901124 8.477547 6.381352 4.040928 47 H 5.394064 7.007697 8.907848 7.553418 5.155225 48 H 6.714878 8.126434 9.937835 8.087025 5.700775 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977608 4.533253 0.000000 45 H 4.538867 7.175537 6.084900 1.772508 0.000000 46 H 3.518089 6.438944 6.085565 4.762006 4.407700 47 H 4.912424 6.912929 6.010023 4.911739 4.850898 48 H 3.563371 5.175714 4.578560 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411324643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986788853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000010 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000119 0.000001371 0.000000734 2 9 0.000000390 0.000001639 0.000001080 3 9 -0.000001113 0.000000086 -0.000000390 4 8 -0.000000419 -0.000000188 -0.000000192 5 7 0.000001167 -0.000000467 0.000000512 6 7 0.000001275 -0.000000891 -0.000000168 7 7 0.000001821 -0.000000952 0.000000120 8 7 -0.000000198 0.000000285 0.000000086 9 7 -0.000000109 -0.000002983 -0.000001765 10 6 0.000001401 -0.000001276 -0.000000065 11 6 0.000001302 -0.000000266 0.000000357 12 6 0.000000772 0.000000291 0.000000505 13 6 0.000000052 0.000000550 0.000000141 14 6 -0.000000383 0.000000974 0.000000469 15 6 -0.000001229 0.000001209 0.000000146 16 6 -0.000000424 0.000000755 0.000000371 17 6 0.000000022 0.000000660 0.000000450 18 6 -0.000000025 0.000000174 -0.000000014 19 6 -0.000000308 -0.000002223 -0.000001506 20 6 -0.000000094 -0.000000528 -0.000000181 21 6 0.000000314 -0.000000705 -0.000000272 22 6 0.000000304 -0.000001296 -0.000000768 23 6 -0.000000236 -0.000001713 -0.000001118 24 6 -0.000000612 -0.000001567 -0.000001109 25 6 -0.000000366 -0.000001079 -0.000000705 26 6 -0.000000208 0.000000681 0.000000215 27 6 -0.000000618 0.000000291 -0.000000091 28 6 -0.000000603 0.000000345 0.000000086 29 6 -0.000000503 0.000001054 0.000000356 30 6 -0.000000139 0.000001453 0.000000759 31 6 0.000000058 0.000001088 0.000000848 32 1 0.000001632 -0.000001823 -0.000000413 33 1 0.000001312 0.000000158 0.000000561 34 1 -0.000000269 -0.000000263 -0.000000289 35 1 -0.000000178 0.000001432 0.000000806 36 1 0.000000260 0.000000759 0.000000564 37 1 0.000000594 -0.000000309 0.000000050 38 1 0.000000527 -0.000001388 -0.000000585 39 1 -0.000000820 -0.000001953 -0.000001482 40 1 -0.000000772 -0.000000861 -0.000000842 41 1 -0.000000768 -0.000000150 -0.000000434 42 1 -0.000000615 0.000001160 0.000000400 43 1 0.000000030 0.000001889 0.000001084 44 1 0.000001025 0.000000690 0.000000848 45 1 0.000000929 0.000000152 0.000000432 46 1 -0.000001477 0.000000762 -0.000000147 47 1 -0.000001465 0.000001593 0.000000325 48 1 -0.000001353 0.000001382 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002983 RMS 0.000000896 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 0.000000179 RMS 0.000000048 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 20 21 22 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 19 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= -5.87D-10 DEPred=-5.92D-10 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00024 0.00158 0.00237 0.00282 Eigenvalues --- 0.00437 0.00540 0.00728 0.00808 0.01136 Eigenvalues --- 0.01386 0.01502 0.01698 0.01775 0.01845 Eigenvalues --- 0.01920 0.01971 0.02023 0.02116 0.02145 Eigenvalues --- 0.02155 0.02198 0.02212 0.02217 0.02246 Eigenvalues --- 0.02249 0.02261 0.02366 0.02474 0.02651 Eigenvalues --- 0.02886 0.03020 0.03439 0.03679 0.04338 Eigenvalues --- 0.04480 0.04653 0.04957 0.05062 0.05383 Eigenvalues --- 0.05555 0.05646 0.05893 0.06501 0.07025 Eigenvalues --- 0.07048 0.07923 0.08155 0.08620 0.10439 Eigenvalues --- 0.11607 0.12125 0.13727 0.13902 0.14418 Eigenvalues --- 0.15122 0.15310 0.15366 0.15552 0.15631 Eigenvalues --- 0.15826 0.15948 0.15970 0.16070 0.16261 Eigenvalues --- 0.17348 0.18096 0.18858 0.19130 0.20438 Eigenvalues --- 0.20828 0.21396 0.21958 0.22130 0.22527 Eigenvalues --- 0.22771 0.22998 0.23859 0.24040 0.24422 Eigenvalues --- 0.24783 0.24891 0.25239 0.25333 0.26687 Eigenvalues --- 0.27583 0.28008 0.29098 0.29736 0.29903 Eigenvalues --- 0.30969 0.32071 0.32351 0.33111 0.33891 Eigenvalues --- 0.34155 0.34366 0.34558 0.34707 0.35202 Eigenvalues --- 0.35431 0.35469 0.35538 0.35578 0.35609 Eigenvalues --- 0.35834 0.36116 0.36273 0.36492 0.36786 Eigenvalues --- 0.36967 0.37531 0.39056 0.39865 0.40667 Eigenvalues --- 0.41308 0.42068 0.42871 0.43640 0.44274 Eigenvalues --- 0.45303 0.45513 0.46083 0.46572 0.47230 Eigenvalues --- 0.47865 0.48115 0.48977 0.49807 0.50280 Eigenvalues --- 0.51981 0.52106 0.54086 0.54683 0.58481 Eigenvalues --- 0.60070 0.62808 1.30546 Eigenvalue 1 is 2.59D-12 Eigenvector: D67 D15 D81 D76 D14 1 -0.23426 0.22303 0.21453 -0.20875 0.20680 D12 D78 D16 A84 D65 1 0.20052 -0.18456 0.17154 -0.17097 -0.16652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-1.43499643D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.81264 0.03076 0.16313 -0.00985 0.00333 Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.353552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926213 6.673670 2 9 0 -2.014823 10.809382 2.836378 3 9 0 2.403527 9.481202 -0.007334 4 8 0 1.073321 8.394722 4.462035 5 7 0 1.118743 11.163808 5.087812 6 7 0 2.143238 10.900648 5.930170 7 7 0 2.713921 12.533197 4.472676 8 7 0 -0.509843 7.358270 6.485069 9 7 0 3.787457 4.284724 11.983365 10 6 0 3.070932 11.746332 5.522203 11 6 0 1.479664 12.132278 4.227417 12 6 0 -0.105587 10.394845 5.142206 13 6 0 -0.065294 9.168636 4.189075 14 6 0 -1.364279 8.316386 4.369058 15 6 0 -1.369627 7.100458 3.431394 16 6 0 -1.497274 7.857330 5.797615 17 6 0 -2.208367 7.236616 8.038612 18 6 0 -0.889762 7.008692 7.764408 19 6 0 2.997234 4.747680 11.271983 20 6 0 0.110837 6.432119 8.681612 21 6 0 -0.107488 6.402884 10.064225 22 6 0 0.833230 5.848472 10.917195 23 6 0 2.017885 5.320015 10.391900 24 6 0 2.251845 5.352248 9.013041 25 6 0 1.301842 5.905461 8.168703 26 6 0 0.057831 9.654021 2.747341 27 6 0 1.183252 9.331002 1.991451 28 6 0 1.306123 9.807511 0.696384 29 6 0 0.343023 10.607145 0.103590 30 6 0 -0.785388 10.935836 0.846450 31 6 0 -0.906444 10.458303 2.140046 32 1 0 4.037449 11.801949 6.002520 33 1 0 0.820467 12.508967 3.458603 34 1 0 0.916330 7.957438 5.317639 35 1 0 -2.220431 8.952061 4.132477 36 1 0 -2.756614 7.023038 8.943954 37 1 0 -1.010538 6.831382 10.484937 38 1 0 0.658957 5.831200 11.986850 39 1 0 3.171059 4.943630 8.609183 40 1 0 1.477130 5.927185 7.099625 41 1 0 1.959014 8.713466 2.423620 42 1 0 0.474310 10.962675 -0.911105 43 1 0 -1.570784 11.558128 0.434491 44 1 0 -0.944887 11.045769 4.894994 45 1 0 -0.214874 10.059227 6.173895 46 1 0 -0.487724 6.482558 3.612486 47 1 0 -2.263850 6.495561 3.598399 48 1 0 -1.362004 7.422338 2.387641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727348 5.419647 0.000000 4 O 4.651719 4.243816 4.788020 0.000000 5 N 5.467723 3.874766 5.517458 2.839277 0.000000 6 N 5.980950 5.183565 6.110362 3.095126 1.352187 7 N 7.656851 5.292451 5.429688 4.451815 2.190483 8 N 2.553377 5.242908 7.426026 2.770074 4.368837 9 N 9.349637 12.645354 13.141366 8.990497 10.099133 10 C 7.258068 5.827215 6.012655 4.043228 2.083044 11 C 6.608466 3.987040 5.080831 3.766893 1.344797 12 C 4.095301 3.022229 5.800703 2.419286 1.446805 13 C 4.035223 2.884875 4.878793 1.403528 2.488048 14 C 2.848382 2.997890 5.891177 2.440629 3.845752 15 C 3.718420 3.811356 5.632893 2.950480 5.044453 16 C 1.733992 4.213240 7.179877 2.946272 4.275530 17 C 1.718386 6.313902 9.541749 4.990250 5.932935 18 C 2.539957 6.324277 8.795398 4.084170 5.335095 19 C 8.192661 11.533620 12.246702 7.961015 9.107107 20 C 3.986524 7.605630 9.489526 4.752159 6.026619 21 C 4.705039 8.677380 10.826705 6.061870 6.995335 22 C 6.079282 9.900588 11.619290 6.943352 7.894049 23 C 6.761469 10.172600 11.207509 6.746060 7.943029 24 C 6.292609 9.280945 9.921614 5.599753 7.103912 25 C 4.975591 7.967583 8.991507 4.470797 6.097181 26 C 5.263408 2.374591 3.622208 2.357377 2.980402 27 C 6.428856 3.623147 2.346651 2.644332 3.598721 28 C 7.598814 4.075782 1.343872 4.028684 4.599924 29 C 7.840689 3.615034 2.350686 4.942083 5.074849 30 C 6.919820 2.342501 3.607505 4.794216 4.654765 31 C 5.595998 1.355226 4.064711 3.683675 3.645332 32 H 8.055206 6.902148 6.646346 4.771619 3.124542 33 H 6.773032 3.363722 4.866843 4.242384 2.133717 34 H 4.137105 4.783503 5.734888 0.973613 3.220962 35 H 2.847016 2.274156 6.228885 3.356789 4.117592 36 H 2.454663 7.224205 10.620507 6.052893 6.858148 37 H 4.432945 8.679489 11.347473 6.562154 7.241043 38 H 6.778583 10.754652 12.658060 7.960289 8.731829 39 H 7.115234 9.727574 9.768471 5.788729 7.436576 40 H 4.914426 7.362395 7.999882 3.634376 5.621214 41 H 6.572384 4.511608 2.587769 2.245258 3.715932 42 H 8.874961 4.501435 2.594888 5.985301 6.036784 43 H 7.357874 2.554771 4.505994 5.763639 5.389104 44 H 4.133570 2.332068 6.139427 3.359861 2.075977 45 H 3.537303 3.865433 6.737784 2.713022 2.044066 46 H 4.210332 4.653578 5.518541 2.610549 5.164438 47 H 3.469064 4.387680 6.610580 3.935656 5.954226 48 H 4.613150 3.478448 4.914677 3.343568 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460403 6.420457 0.000000 9 N 9.116747 11.207152 7.625269 0.000000 10 C 1.319937 1.359457 5.744924 9.896242 0.000000 11 C 2.203772 1.320711 5.643252 11.272300 2.087477 12 C 2.435967 3.601451 3.344771 9.964478 3.472922 13 C 3.302861 4.373184 2.957472 9.972324 4.272898 14 C 4.627975 5.867193 2.474985 10.038543 5.724104 15 C 5.746785 6.875630 3.182865 10.375938 6.758268 16 C 4.746860 6.430658 1.302564 8.885685 6.005722 17 C 6.066888 8.062171 2.305055 7.760454 7.385178 18 C 5.264109 7.371716 1.379583 6.862651 6.569613 19 C 8.192881 10.340461 6.483002 1.159674 9.057954 20 C 5.627507 7.855848 2.463290 5.387988 6.854552 21 C 6.510458 8.763933 3.726259 4.831179 7.699659 22 C 7.218797 9.473879 4.871044 3.508487 8.300482 23 C 7.146063 9.356906 5.080081 2.595375 8.131445 24 C 6.348278 8.508494 4.247551 3.510062 7.330836 25 C 5.538128 7.718903 2.868358 4.832879 6.652023 26 C 4.004173 4.280333 4.423046 11.315635 4.599609 27 C 4.347283 4.330529 5.191421 11.492831 4.675828 28 C 5.411860 4.865352 6.542584 12.808362 5.492004 29 C 6.105404 5.331017 7.211508 13.891227 6.172569 30 C 5.867052 5.286420 6.683482 13.754239 6.114800 31 C 4.884800 4.780522 5.352263 12.531429 5.377502 32 H 2.098955 2.151017 6.376285 9.609458 1.080718 33 H 3.231882 2.148046 6.120368 12.211174 3.147166 34 H 3.246996 4.988273 1.938006 8.134132 4.363470 35 H 5.105908 6.106398 3.316771 10.932301 6.143111 36 H 6.937384 8.959963 3.347607 7.717593 8.244888 37 H 6.873946 9.084580 4.065372 5.634848 8.089738 38 H 8.036527 10.276306 5.828175 3.489858 9.088348 39 H 6.612079 8.655703 4.887881 3.492737 7.471025 40 H 5.152345 7.215949 2.524628 5.646787 6.236260 41 H 4.136859 4.399871 4.942387 10.693255 4.476143 42 H 7.042174 6.038832 8.286356 14.894272 6.981692 43 H 6.665488 5.967948 7.441365 14.662526 6.889541 44 H 3.260241 3.972112 4.039215 10.878963 4.124438 45 H 2.515568 4.194344 2.734777 9.116660 3.750673 46 H 5.640314 6.899326 3.003181 9.652940 6.634634 47 H 6.653147 7.873729 3.486211 10.574203 7.728616 48 H 6.077407 6.861591 4.185595 11.333115 6.940701 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342386 1.553599 0.000000 14 C 4.761209 2.549913 1.563997 0.000000 15 C 5.837065 3.921436 2.559829 1.535488 0.000000 16 C 5.440851 2.967379 2.521406 1.506384 2.487599 17 C 7.217638 4.773391 4.810863 3.917144 4.684920 18 C 6.661503 4.353953 4.257711 3.669281 4.360470 19 C 10.318005 8.893376 8.893341 8.911163 9.277924 20 C 7.362428 5.317652 5.263310 4.931992 5.495747 21 C 8.331467 6.337352 6.493732 6.138073 6.787787 22 C 9.200937 7.409547 7.556350 7.334694 7.902991 23 C 9.203123 7.604099 7.591215 7.529402 7.943164 24 C 8.334703 6.780017 6.573020 6.590071 6.879395 25 C 7.371472 5.594202 5.324923 5.230492 5.568380 26 C 3.217763 2.512152 1.526223 2.538037 3.004371 27 C 3.596464 3.566529 2.532742 3.629377 3.683199 28 C 4.231177 4.701407 3.806290 4.779439 4.687009 29 C 4.541358 5.063001 4.350543 5.133875 5.128772 30 C 4.241801 4.382730 3.848984 4.427799 4.661909 31 C 3.585084 3.107791 2.563064 3.125046 3.627291 32 H 3.130874 4.459241 5.201483 6.632949 7.612567 33 H 1.080514 2.856853 3.532135 4.814538 5.835171 34 H 4.351462 2.648782 1.924641 2.495962 3.085115 35 H 4.879908 2.752043 2.166731 1.092269 2.154952 36 H 8.142242 5.731519 5.869895 4.953889 5.684896 37 H 8.570716 6.485521 6.781897 6.303519 7.067801 38 H 10.029255 8.261993 8.512832 8.264405 8.883805 39 H 8.587045 7.243761 6.918237 7.065651 7.216594 40 H 6.837600 5.128008 4.621404 4.608457 4.789208 41 H 3.895092 3.805302 2.724304 3.871263 3.833699 42 H 5.364990 6.107478 5.433377 6.185740 6.097058 43 H 4.901140 5.065828 4.698200 5.102191 5.375194 44 H 2.739455 1.090524 2.189894 2.811055 4.229421 45 H 3.310254 1.090397 2.180605 2.759721 4.196317 46 H 6.013992 4.218064 2.779554 2.168796 1.091947 47 H 6.795744 4.716551 3.511107 2.172221 1.092440 48 H 5.800293 4.242878 2.824213 2.173785 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226551 1.365963 0.000000 19 C 7.735582 6.614210 5.702982 0.000000 20 C 3.596482 2.537591 1.474754 4.228315 0.000000 21 C 4.717084 3.035113 2.503621 3.719903 1.400050 22 C 5.973011 4.411858 3.775564 2.453678 2.420812 23 C 6.316785 5.203127 4.267290 1.435701 2.792614 24 C 5.538077 4.939013 3.764650 2.454369 2.420720 25 C 4.155345 3.756389 2.486705 3.720909 1.399620 26 C 3.866603 6.243160 5.750361 10.265563 6.752705 27 C 4.883013 7.242769 6.558776 10.508361 7.369657 28 C 6.138794 8.536361 7.912791 11.845043 8.751334 29 C 6.585597 8.990809 8.553172 12.888412 9.542914 30 C 5.873501 8.211960 7.955595 12.700128 9.081654 31 C 4.526803 6.845973 6.597995 11.456098 7.748361 32 H 6.799644 7.999885 7.096265 8.866341 7.171533 33 H 5.699178 7.612359 7.191514 11.226077 8.044344 34 H 2.462901 4.205593 3.185713 7.077212 3.780440 35 H 2.119924 4.266238 4.328774 9.791496 5.699083 36 H 3.490191 1.079738 2.208318 6.610881 2.939436 37 H 4.822911 2.753818 2.728976 4.585139 2.160758 38 H 6.860114 5.077925 4.649090 2.674433 3.403842 39 H 6.179635 5.875505 4.633400 2.675653 3.403792 40 H 3.777270 4.022337 2.685847 4.594619 2.150442 41 H 4.905378 7.146768 6.288545 9.751866 6.912508 42 H 7.650963 10.058713 9.631158 13.907514 10.615002 43 H 6.516472 8.769529 8.653834 13.590447 9.854888 44 H 3.359465 5.097879 4.953238 9.791438 6.061254 45 H 2.575750 3.926617 3.505848 8.032476 4.421611 46 H 2.771998 4.808306 4.204391 8.592009 5.104591 47 H 2.697888 4.501970 4.416678 9.466678 5.610901 48 H 3.440267 5.717019 5.413293 10.251258 6.539409 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407735 1.399504 0.000000 24 C 2.788418 2.425801 1.398938 0.000000 25 C 2.413844 2.788737 2.407919 1.386167 0.000000 26 C 8.008371 9.045991 9.003594 7.910622 6.707490 27 C 8.683869 9.587463 9.346239 8.140952 7.064477 28 C 10.067087 10.970989 10.707346 9.482117 8.429802 29 C 10.820953 11.824522 11.687952 10.518358 9.384626 30 C 10.294395 11.398294 11.424159 10.348645 9.125600 31 C 8.937414 10.065553 10.151197 9.126042 7.870806 32 H 7.926402 8.358525 8.084601 7.338274 6.851603 33 H 9.043207 9.999648 10.059098 9.171655 8.125457 34 H 5.098522 5.984118 5.823877 4.714511 3.533807 35 H 6.793266 8.061607 8.386624 7.535238 6.162734 36 H 2.942358 4.261486 5.271876 5.280244 4.280310 37 H 1.084486 2.133645 3.385888 3.872656 3.401378 38 H 2.147265 1.083897 2.156818 3.407379 3.872605 39 H 3.872394 3.407507 2.156282 1.083985 2.147816 40 H 3.395020 3.872292 3.391187 2.142871 1.083571 41 H 8.245488 9.034180 8.660974 7.402973 6.428277 42 H 11.899078 12.891570 12.727143 11.537989 10.426079 43 H 11.020416 12.176475 12.285870 11.256863 10.001133 44 H 6.998470 8.151105 8.472205 7.719689 6.495208 45 H 5.339948 6.428676 6.725839 6.025040 4.851129 46 H 6.463425 7.450218 7.320521 6.160262 4.928964 47 H 6.816553 7.973418 8.115837 7.142619 5.826667 48 H 7.844938 8.947033 8.939328 7.825670 6.543521 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824748 2.428692 1.385056 0.000000 30 C 2.442838 2.786048 2.381188 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384227 32 H 5.571997 5.508239 6.292298 7.062133 7.113014 33 H 3.039445 3.519036 3.894045 3.886000 3.446281 34 H 3.197162 3.608525 4.993066 5.876728 5.635444 35 H 2.757141 4.038892 4.997511 5.053962 4.097888 36 H 7.296656 8.317845 9.606328 10.030235 9.206807 37 H 8.305366 9.121411 10.489997 11.129281 10.478438 38 H 10.017177 10.603373 11.987682 12.810985 12.339042 39 H 8.138867 8.185034 9.473527 10.602749 10.574499 40 H 5.903058 6.145387 7.489170 8.493099 8.325129 41 H 2.145678 1.081632 2.146287 3.402938 3.867575 42 H 3.907718 3.404377 2.147169 1.083164 2.162536 43 H 3.409881 3.868970 3.377846 2.162527 1.083423 44 H 2.748603 3.987476 4.922261 4.980829 4.053175 45 H 3.461190 4.469666 5.690336 6.120463 5.429143 46 H 3.332309 3.678798 4.772510 5.478569 5.250833 47 H 4.011280 4.743893 5.668810 5.992879 5.429099 48 H 2.669405 3.205978 3.958321 4.273991 3.879745 31 32 33 34 35 31 C 0.000000 32 H 6.416087 0.000000 33 H 2.987648 4.161774 0.000000 34 H 4.435530 4.999071 4.917481 0.000000 35 H 2.822252 7.126007 4.727869 3.497593 0.000000 36 H 7.843299 8.811885 8.542834 5.245358 5.211423 37 H 9.099593 8.383363 9.217208 5.628659 6.805503 38 H 10.991820 9.103640 10.832805 7.004678 8.928708 39 H 9.428010 7.387954 9.449237 5.000110 8.073201 40 H 7.128105 6.501672 7.550371 2.758967 5.623682 41 H 3.366856 5.164025 4.095523 3.167667 4.521601 42 H 3.386798 7.822950 4.648139 6.929941 6.061511 43 H 2.135388 7.906622 3.970822 6.557122 4.570419 44 H 2.817149 5.159661 2.705669 3.630503 2.567500 45 H 4.112112 4.598772 3.800785 2.535806 3.068462 46 H 4.260277 7.381421 6.168684 2.655972 3.061227 47 H 4.435387 8.581603 6.759704 3.899540 2.514263 48 H 3.079922 7.835971 5.637725 3.749938 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727136 2.458317 0.000000 39 H 6.290732 4.956593 4.301985 0.000000 40 H 4.746265 4.297256 4.956167 2.472962 0.000000 41 H 8.222496 8.794619 10.072387 7.344515 5.464485 42 H 11.094224 12.212376 13.882485 11.581763 9.514915 43 H 9.715153 11.120588 13.085353 11.535261 9.242365 44 H 5.988222 7.000917 8.947540 8.244533 6.076716 45 H 4.832402 5.444001 7.240873 6.600341 4.560003 46 H 5.819324 6.901130 8.477565 6.381376 4.040943 47 H 5.394071 7.007708 8.907878 7.553454 5.155246 48 H 6.714881 8.126437 9.937848 8.087042 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950577 2.519445 0.000000 44 H 4.469896 5.977609 4.533249 0.000000 45 H 4.538879 7.175543 6.084896 1.772505 0.000000 46 H 3.518079 6.438932 6.085564 4.762009 4.407701 47 H 4.912411 6.912905 6.010011 4.911742 4.850896 48 H 3.563350 5.175689 4.578553 4.426066 4.754452 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321899 0.0729804 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410872600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986337261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000023 -0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000899 0.000001926 0.000001678 2 9 0.000000460 0.000002073 0.000000840 3 9 -0.000000930 0.000000396 -0.000000313 4 8 -0.000000212 -0.000000923 0.000001285 5 7 0.000002055 0.000000529 -0.000000431 6 7 0.000001077 -0.000001794 0.000000313 7 7 0.000001221 -0.000001454 -0.000000566 8 7 -0.000000069 0.000000282 -0.000000495 9 7 -0.000000451 -0.000003451 -0.000000679 10 6 0.000000471 -0.000001008 -0.000000557 11 6 0.000001394 -0.000000552 0.000001882 12 6 0.000000970 -0.000000236 0.000000191 13 6 0.000000380 0.000002295 0.000000540 14 6 0.000000361 0.000000652 0.000001208 15 6 -0.000000670 0.000001898 0.000000489 16 6 -0.000001569 0.000000338 -0.000000691 17 6 0.000000218 -0.000000501 0.000000003 18 6 -0.000000309 0.000000324 0.000002243 19 6 -0.000000487 -0.000001500 -0.000003429 20 6 0.000000481 -0.000000290 0.000000023 21 6 0.000001248 -0.000001437 -0.000001467 22 6 -0.000000033 -0.000000858 -0.000002024 23 6 -0.000000294 -0.000001875 -0.000000812 24 6 -0.000001110 -0.000001684 -0.000000335 25 6 -0.000001395 -0.000000085 -0.000000119 26 6 -0.000000542 0.000000455 0.000001124 27 6 -0.000000049 -0.000000150 0.000000452 28 6 -0.000001156 0.000000224 -0.000000680 29 6 -0.000000190 0.000001645 -0.000000081 30 6 -0.000000037 0.000001045 0.000001336 31 6 -0.000000390 0.000000719 -0.000000268 32 1 0.000001915 -0.000001820 -0.000000477 33 1 0.000001627 0.000000273 0.000000624 34 1 -0.000000072 0.000000231 -0.000001545 35 1 -0.000000855 0.000001092 0.000000710 36 1 0.000000258 0.000000964 -0.000000062 37 1 0.000000974 -0.000000304 0.000000515 38 1 0.000000418 -0.000001363 -0.000000480 39 1 -0.000000659 -0.000002138 -0.000001567 40 1 -0.000000428 -0.000000908 -0.000000830 41 1 -0.000000760 -0.000000041 -0.000000505 42 1 -0.000000699 0.000001114 0.000000768 43 1 0.000000032 0.000001864 0.000001072 44 1 0.000000581 0.000000802 0.000000498 45 1 0.000001271 -0.000000055 0.000000607 46 1 -0.000001796 0.000000821 -0.000000282 47 1 -0.000001745 0.000001316 0.000000421 48 1 -0.000001403 0.000001151 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003451 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 0.000001925 RMS 0.000000408 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -2.32D-11 DEPred=-6.35D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00077 0.00293 0.00360 0.00374 Eigenvalues --- 0.00579 0.00736 0.00757 0.00888 0.00944 Eigenvalues --- 0.01188 0.01570 0.01735 0.01779 0.01888 Eigenvalues --- 0.01964 0.02059 0.02121 0.02135 0.02149 Eigenvalues --- 0.02189 0.02205 0.02223 0.02240 0.02284 Eigenvalues --- 0.02341 0.02431 0.02465 0.02511 0.02546 Eigenvalues --- 0.02765 0.02832 0.03608 0.03963 0.04150 Eigenvalues --- 0.04302 0.04625 0.04887 0.05217 0.05422 Eigenvalues --- 0.05498 0.05578 0.05792 0.06226 0.06827 Eigenvalues --- 0.07175 0.07689 0.08047 0.08595 0.10824 Eigenvalues --- 0.11374 0.13215 0.13791 0.14037 0.14359 Eigenvalues --- 0.14720 0.14893 0.15400 0.15555 0.15779 Eigenvalues --- 0.15879 0.15909 0.15971 0.16197 0.16386 Eigenvalues --- 0.17382 0.17846 0.18098 0.19075 0.20049 Eigenvalues --- 0.20678 0.21668 0.21910 0.22083 0.22258 Eigenvalues --- 0.22809 0.23019 0.23362 0.23839 0.24400 Eigenvalues --- 0.24621 0.24890 0.25371 0.26231 0.26396 Eigenvalues --- 0.27407 0.28711 0.28889 0.29562 0.29986 Eigenvalues --- 0.31089 0.32808 0.32880 0.33496 0.33830 Eigenvalues --- 0.34339 0.34480 0.34681 0.35135 0.35357 Eigenvalues --- 0.35433 0.35490 0.35557 0.35648 0.35698 Eigenvalues --- 0.35962 0.36019 0.36304 0.36348 0.36723 Eigenvalues --- 0.37037 0.37776 0.38382 0.39671 0.40004 Eigenvalues --- 0.41117 0.42196 0.42569 0.42963 0.44130 Eigenvalues --- 0.44702 0.45508 0.46010 0.46653 0.47517 Eigenvalues --- 0.47751 0.48431 0.49238 0.49466 0.50015 Eigenvalues --- 0.51208 0.51847 0.52833 0.54286 0.58208 Eigenvalues --- 0.60096 0.63487 1.28507 Eigenvalue 1 is 2.14D-10 Eigenvector: D65 D19 D17 D29 D67 1 0.25622 -0.24360 -0.22281 0.21439 0.20756 D63 D12 D73 D74 D18 1 0.18603 0.18458 -0.18404 -0.18141 -0.16612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-9.25905401D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02687 0.88421 0.04192 0.04060 0.00640 Iteration 1 RMS(Cart)= 0.00006356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00000 2.56901 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 R18 2.93588 0.00000 0.00000 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91786 A20 1.89765 0.00000 0.00000 -0.00001 0.00000 1.89765 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00001 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 -0.00001 -0.00001 1.92198 A34 1.92620 0.00000 0.00000 0.00001 0.00000 1.92621 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00001 0.00002 2.14497 A41 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 -0.00001 -0.00001 2.08169 A47 2.20850 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00001 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00001 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 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0.00001 -0.00003 -0.00002 0.06782 D14 -1.59134 0.00000 0.00002 0.00000 0.00002 -1.59132 D15 2.54999 0.00000 0.00002 -0.00001 0.00002 2.55001 D16 0.50558 0.00000 0.00002 0.00001 0.00003 0.50561 D17 1.47518 0.00000 0.00001 0.00002 0.00004 1.47522 D18 -0.66667 0.00000 0.00001 0.00002 0.00003 -0.66664 D19 -2.71108 0.00000 0.00001 0.00003 0.00004 -2.71104 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00477 0.00000 0.00000 0.00000 0.00000 0.00477 D25 3.13972 0.00000 0.00000 0.00001 0.00001 3.13972 D26 -0.00820 0.00000 0.00000 0.00003 0.00003 -0.00816 D27 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13624 D28 0.01491 0.00000 0.00000 -0.00002 -0.00002 0.01489 D29 -3.13695 0.00000 -0.00001 -0.00004 -0.00004 -3.13699 D30 0.94368 0.00000 0.00001 0.00000 0.00001 0.94369 D31 3.06663 0.00000 0.00001 0.00000 0.00001 3.06664 D32 -1.10041 0.00000 0.00001 0.00001 0.00001 -1.10039 D33 3.06948 0.00000 0.00001 0.00001 0.00002 3.06949 D34 -1.09075 0.00000 0.00001 0.00001 0.00001 -1.09074 D35 1.02539 0.00000 0.00001 0.00001 0.00002 1.02541 D36 -1.11840 0.00000 0.00001 0.00001 0.00002 -1.11838 D37 1.00456 0.00000 0.00001 0.00001 0.00002 1.00457 D38 3.12070 0.00000 0.00001 0.00001 0.00002 3.12072 D39 -1.03818 0.00000 0.00000 -0.00001 -0.00001 -1.03819 D40 1.09355 0.00000 0.00000 -0.00001 -0.00001 1.09354 D41 -3.12668 0.00000 0.00000 -0.00001 -0.00001 -3.12669 D42 3.13100 0.00000 0.00000 0.00000 0.00000 3.13100 D43 -1.02045 0.00000 0.00000 -0.00001 -0.00001 -1.02046 D44 1.04250 0.00000 0.00000 -0.00001 0.00000 1.04250 D45 1.02666 0.00000 0.00000 -0.00001 -0.00001 1.02665 D46 -3.12479 0.00000 0.00000 -0.00001 -0.00001 -3.12480 D47 -1.06184 0.00000 0.00000 -0.00001 -0.00001 -1.06185 D48 -0.03072 0.00000 -0.00001 0.00000 -0.00001 -0.03073 D49 -3.13924 0.00000 0.00000 -0.00001 -0.00001 -3.13925 D50 2.04197 0.00000 -0.00001 0.00000 -0.00001 2.04196 D51 -1.06655 0.00000 0.00000 -0.00001 -0.00001 -1.06657 D52 -2.13224 0.00000 -0.00001 0.00000 0.00000 -2.13224 D53 1.04243 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00526 0.00000 0.00000 -0.00001 -0.00001 1.00524 D55 3.10226 0.00000 0.00000 -0.00001 -0.00001 3.10225 D56 -1.08952 0.00000 0.00000 0.00000 -0.00001 -1.08952 D57 -1.13325 0.00000 0.00000 -0.00001 -0.00001 -1.13326 D58 0.96375 0.00000 -0.00001 0.00000 -0.00001 0.96374 D59 3.05516 0.00000 -0.00001 0.00000 0.00000 3.05516 D60 3.08315 0.00000 0.00000 -0.00001 -0.00001 3.08314 D61 -1.10303 0.00000 0.00000 -0.00001 -0.00001 -1.10304 D62 0.98838 0.00000 0.00000 0.00000 0.00000 0.98838 D63 2.36832 0.00000 -0.00002 -0.00003 -0.00004 2.36827 D64 -0.78806 0.00000 -0.00001 0.00000 0.00000 -0.78806 D65 -1.76648 0.00000 -0.00001 -0.00003 -0.00005 -1.76653 D66 1.36033 0.00000 -0.00001 0.00000 -0.00001 1.36032 D67 0.30833 0.00000 -0.00002 -0.00003 -0.00005 0.30828 D68 -2.84805 0.00000 -0.00001 0.00000 -0.00001 -2.84806 D69 -0.01460 0.00000 -0.00001 0.00000 -0.00001 -0.01461 D70 3.13813 0.00000 0.00000 0.00002 0.00002 3.13815 D71 3.10378 0.00000 0.00000 -0.00001 -0.00002 3.10377 D72 -0.02667 0.00000 0.00001 0.00000 0.00001 -0.02666 D73 2.83218 0.00000 0.00001 0.00002 0.00003 2.83222 D74 -0.30761 0.00000 0.00000 0.00001 0.00002 -0.30759 D75 -0.32106 0.00000 0.00000 0.00000 0.00000 -0.32106 D76 2.82234 0.00000 -0.00001 0.00000 -0.00001 2.82233 D77 3.13162 0.00000 -0.00002 0.00001 -0.00001 3.13161 D78 -0.02912 0.00000 -0.00002 0.00001 -0.00001 -0.02914 D79 -0.01176 0.00000 -0.00001 0.00001 0.00000 -0.01176 D80 3.11068 0.00000 -0.00001 0.00001 0.00000 3.11068 D81 -3.13526 0.00000 0.00002 -0.00001 0.00001 -3.13525 D82 0.00037 0.00000 0.00001 -0.00001 0.00000 0.00038 D83 0.00810 0.00000 0.00001 -0.00002 0.00000 0.00810 D84 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13946 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 -0.00001 -0.00001 0.01636 D89 3.13872 0.00000 0.00001 -0.00001 0.00000 3.13873 D90 0.00096 0.00000 0.00001 -0.00001 0.00000 0.00095 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 -0.00001 0.00000 0.00000 3.14086 D94 0.00209 0.00000 -0.00001 0.00001 0.00000 0.00209 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D97 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D99 3.13873 0.00000 -0.00001 0.00000 0.00000 3.13873 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10888 0.00000 0.00001 -0.00001 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 -0.00001 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10760 0.00000 -0.00001 0.00001 0.00000 3.10760 D107 -3.13279 0.00000 0.00001 -0.00001 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 -0.00001 -0.00190 D109 3.13969 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00001 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 -0.00001 0.00001 0.00000 -0.00867 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.749990D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926290 6.673718 2 9 0 -2.014833 10.809342 2.836315 3 9 0 2.403599 9.481156 -0.007264 4 8 0 1.073312 8.394759 4.462092 5 7 0 1.118709 11.163857 5.087795 6 7 0 2.143215 10.900709 5.930143 7 7 0 2.713856 12.533280 4.472650 8 7 0 -0.509854 7.358312 6.485096 9 7 0 3.787436 4.284563 11.983276 10 6 0 3.070890 11.746413 5.522171 11 6 0 1.479606 12.132338 4.227404 12 6 0 -0.105614 10.394882 5.142203 13 6 0 -0.065304 9.168658 4.189098 14 6 0 -1.364285 8.316399 4.369080 15 6 0 -1.369606 7.100458 3.431431 16 6 0 -1.497291 7.857359 5.797639 17 6 0 -2.208365 7.236684 8.038655 18 6 0 -0.889764 7.008746 7.764442 19 6 0 2.997233 4.747568 11.271904 20 6 0 0.110839 6.432141 8.681618 21 6 0 -0.107464 6.402874 10.064234 22 6 0 0.833255 5.848419 10.917173 23 6 0 2.017891 5.319949 10.391846 24 6 0 2.251826 5.352211 9.012986 25 6 0 1.301821 5.905466 8.168677 26 6 0 0.057840 9.654008 2.747355 27 6 0 1.183280 9.330984 1.991496 28 6 0 1.306173 9.807464 0.696421 29 6 0 0.343077 10.607073 0.103586 30 6 0 -0.785358 10.935763 0.846414 31 6 0 -0.906435 10.458259 2.140018 32 1 0 4.037412 11.802048 6.002479 33 1 0 0.820402 12.509016 3.458594 34 1 0 0.916311 7.957478 5.317694 35 1 0 -2.220445 8.952057 4.132481 36 1 0 -2.756615 7.023107 8.943996 37 1 0 -1.010497 6.831380 10.484977 38 1 0 0.659001 5.831130 11.986831 39 1 0 3.171020 4.943578 8.609099 40 1 0 1.477091 5.927204 7.099596 41 1 0 1.959040 8.713471 2.423699 42 1 0 0.474382 10.962583 -0.911114 43 1 0 -1.570752 11.558036 0.434422 44 1 0 -0.944922 11.045792 4.894981 45 1 0 -0.214894 10.059292 6.173901 46 1 0 -0.487689 6.482581 3.612539 47 1 0 -2.263816 6.495544 3.598437 48 1 0 -1.361980 7.422325 2.387673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898234 0.000000 3 F 8.727352 5.419646 0.000000 4 O 4.651700 4.243819 4.788012 0.000000 5 N 5.467699 3.874781 5.517432 2.839273 0.000000 6 N 5.980930 5.183578 6.110297 3.095101 1.352187 7 N 7.656826 5.292453 5.429673 4.451837 2.190483 8 N 2.553373 5.242916 7.425995 2.770051 4.368849 9 N 9.349634 12.645393 13.141257 8.990462 10.099230 10 C 7.258046 5.827221 6.012597 4.043225 2.083042 11 C 6.608437 3.987048 5.080840 3.766915 1.344796 12 C 4.095275 3.022253 5.800695 2.419279 1.446807 13 C 4.035213 2.884880 4.878790 1.403528 2.488044 14 C 2.848389 2.997890 5.891179 2.440629 3.845755 15 C 3.718454 3.811338 5.632887 2.950479 5.044449 16 C 1.733988 4.213252 7.179871 2.946266 4.275542 17 C 1.718385 6.313928 9.541734 4.990226 5.932933 18 C 2.539955 6.324298 8.795366 4.084142 5.335106 19 C 8.192659 11.533649 12.246587 7.960969 9.107185 20 C 3.986523 7.605652 9.489463 4.752119 6.026650 21 C 4.705051 8.677432 10.826648 6.061834 6.995384 22 C 6.079291 9.900637 11.619211 6.943310 7.894112 23 C 6.761470 10.172627 11.207404 6.746012 7.943095 24 C 6.292599 9.280944 9.921498 5.599700 7.103964 25 C 4.975578 7.967577 8.991411 4.470746 6.097216 26 C 5.263408 2.374591 3.622207 2.357374 2.980394 27 C 6.428853 3.623146 2.346651 2.644324 3.598703 28 C 7.598818 4.075781 1.343872 4.028677 4.599904 29 C 7.840703 3.615033 2.350686 4.942079 5.074836 30 C 6.919834 2.342498 3.607505 4.794213 4.654762 31 C 5.596007 1.355225 4.064711 3.683674 3.645335 32 H 8.055190 6.902154 6.646269 4.771614 3.124542 33 H 6.773002 3.363730 4.866891 4.242414 2.133714 34 H 4.137081 4.783511 5.734876 0.973612 3.220976 35 H 2.847022 2.274166 6.228901 3.356793 4.117601 36 H 2.454659 7.224235 10.620492 6.052870 6.858150 37 H 4.432975 8.679568 11.347444 6.562131 7.241094 38 H 6.778598 10.754716 12.657987 7.960248 8.731896 39 H 7.115216 9.727554 9.768330 5.788671 7.436628 40 H 4.914404 7.362362 7.999778 3.634322 5.621238 41 H 6.572373 4.511607 2.587770 2.245247 3.715906 42 H 8.874978 4.501433 2.594889 5.985296 6.036769 43 H 7.357895 2.554769 4.505994 5.763637 5.389106 44 H 4.133537 2.332107 6.139436 3.359856 2.075979 45 H 3.537284 3.865467 6.737770 2.713012 2.044062 46 H 4.210365 4.653552 5.518511 2.610534 5.164421 47 H 3.469118 4.387673 6.610576 3.935650 5.954227 48 H 4.613182 3.478417 4.914681 3.343574 5.238659 6 7 8 9 10 6 N 0.000000 7 N 2.261682 0.000000 8 N 4.460418 6.420478 0.000000 9 N 9.116868 11.207293 7.625262 0.000000 10 C 1.319938 1.359459 5.744944 9.896389 0.000000 11 C 2.203771 1.320709 5.643266 11.272409 2.087474 12 C 2.435969 3.601453 3.344776 9.964543 3.472923 13 C 3.302846 4.373193 2.957462 9.972321 4.272893 14 C 4.627973 5.867201 2.474976 10.038522 5.724107 15 C 5.746771 6.875635 3.182849 10.375857 6.758261 16 C 4.746875 6.430676 1.302565 8.885680 6.005739 17 C 6.066891 8.062171 2.305056 7.760456 7.385180 18 C 5.264124 7.371734 1.379585 6.862648 6.569631 19 C 8.192979 10.340574 6.482991 1.159675 9.058073 20 C 5.627546 7.855891 2.463283 5.387987 6.854597 21 C 6.510514 8.763991 3.726259 4.831171 7.699719 22 C 7.218871 9.473959 4.871039 3.508477 8.300565 23 C 7.146145 9.356997 5.080070 2.595374 8.131542 24 C 6.348350 8.508577 4.247534 3.510070 7.330925 25 C 5.538180 7.718962 2.868340 4.832884 6.652086 26 C 4.004147 4.280335 4.423031 11.315612 4.599591 27 C 4.347235 4.330530 5.191394 11.492765 4.675792 28 C 5.411808 4.865341 6.542558 12.808286 5.491959 29 C 6.105365 5.331003 7.211491 13.891176 6.172530 30 C 5.867032 5.286411 6.683471 13.754221 6.114778 31 C 4.884790 4.780522 5.352256 12.531427 5.377492 32 H 2.098958 2.151018 6.376311 9.609631 1.080720 33 H 3.231878 2.148038 6.120380 12.211270 3.147160 34 H 3.246998 4.988310 1.937981 8.134103 4.363491 35 H 5.105915 6.106407 3.316767 10.932297 6.143118 36 H 6.937394 8.959966 3.347609 7.717607 8.244896 37 H 6.873999 9.084633 4.065385 5.634832 8.089790 38 H 8.036604 10.276389 5.828173 3.489841 9.088432 39 H 6.612156 8.655795 4.887859 3.492755 7.471125 40 H 5.152388 7.216002 2.524605 5.646795 6.236318 41 H 4.136796 4.399873 4.942351 10.693164 4.476100 42 H 7.042132 6.038812 8.286338 14.894212 6.981648 43 H 6.665477 5.967936 7.441360 14.662524 6.889523 44 H 3.260246 3.972108 4.039215 10.879033 4.124438 45 H 2.515568 4.194336 2.734801 9.116741 3.750668 46 H 5.640284 6.899322 3.003161 9.652835 6.634614 47 H 6.653139 7.873737 3.486194 10.574101 7.728614 48 H 6.077388 6.861591 4.185581 11.333033 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342397 1.553596 0.000000 14 C 4.761217 2.549915 1.563999 0.000000 15 C 5.837071 3.921434 2.559827 1.535488 0.000000 16 C 5.440864 2.967386 2.521408 1.506383 2.487598 17 C 7.217632 4.773386 4.810855 3.917147 4.684932 18 C 6.661513 4.353957 4.257703 3.669279 4.360463 19 C 10.318091 8.893427 8.893329 8.911138 9.277844 20 C 7.362459 5.317672 5.263296 4.931978 5.495710 21 C 8.331515 6.337391 6.493732 6.138074 6.787761 22 C 9.201001 7.409593 7.556347 7.334687 7.902944 23 C 9.203193 7.604142 7.591202 7.529379 7.943093 24 C 8.334761 6.780046 6.572994 6.590033 6.879309 25 C 7.371511 5.594218 5.324894 5.230455 5.568306 26 C 3.217776 2.512153 1.526222 2.538037 3.004360 27 C 3.596481 3.566522 2.532739 3.629377 3.683189 28 C 4.231189 4.701403 3.806287 4.779440 4.686999 29 C 4.541366 5.063004 4.350543 5.133878 5.128760 30 C 4.241809 4.382740 3.848984 4.427799 4.661891 31 C 3.585096 3.107804 2.563065 3.125045 3.627271 32 H 3.130871 4.459244 5.201478 6.632954 7.612561 33 H 1.080511 2.856853 3.532153 4.814549 5.835184 34 H 4.351493 2.648786 1.924644 2.495959 3.085108 35 H 4.879916 2.752053 2.166739 1.092268 2.154951 36 H 8.142239 5.731518 5.869889 4.953891 5.684905 37 H 8.570764 6.485568 6.781913 6.303543 7.067805 38 H 10.029324 8.262046 8.512834 8.264405 8.883767 39 H 8.587108 7.243785 6.918201 7.065598 7.216486 40 H 6.837631 5.128011 4.621364 4.608404 4.789117 41 H 3.895107 3.805287 2.724297 3.871261 3.833695 42 H 5.364994 6.107481 5.433377 6.185744 6.097048 43 H 4.901145 5.065843 4.698201 5.102193 5.375176 44 H 2.739449 1.090523 2.189893 2.811054 4.229419 45 H 3.310243 1.090396 2.180607 2.759738 4.196331 46 H 6.013989 4.218051 2.779539 2.168792 1.091947 47 H 6.795753 4.716555 3.511108 2.172225 1.092440 48 H 5.800297 4.242875 2.824214 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226554 1.365964 0.000000 19 C 7.735575 6.614215 5.702978 0.000000 20 C 3.596479 2.537597 1.474752 4.228313 0.000000 21 C 4.717094 3.035126 2.503621 3.719898 1.400049 22 C 5.973015 4.411870 3.775562 2.453672 2.420810 23 C 6.316778 5.203135 4.267288 1.435699 2.792615 24 C 5.538059 4.939015 3.764646 2.454370 2.420719 25 C 4.155326 3.756389 2.486701 3.720909 1.399619 26 C 3.866603 6.243157 5.750350 10.265531 6.752683 27 C 4.883007 7.242754 6.558750 10.508287 7.369610 28 C 6.138791 8.536352 7.912767 11.844960 8.751286 29 C 6.585599 8.990812 8.553161 12.888354 9.542884 30 C 5.873504 8.211971 7.955594 12.700102 9.081641 31 C 4.526807 6.845983 6.597997 11.456088 7.748355 32 H 6.799667 7.999894 7.096290 8.866482 7.171588 33 H 5.699188 7.612350 7.191520 11.226152 8.044369 34 H 2.462893 4.205565 3.185683 7.077172 3.780400 35 H 2.119922 4.266246 4.328777 9.791489 5.699080 36 H 3.490191 1.079738 2.208321 6.610900 2.939451 37 H 4.822939 2.753843 2.728983 4.585130 2.160761 38 H 6.860123 5.077939 4.649089 2.674426 3.403840 39 H 6.179608 5.875502 4.633394 2.675659 3.403790 40 H 3.777239 4.022332 2.685844 4.594619 2.150442 41 H 4.905367 7.146741 6.288506 9.751767 6.912443 42 H 7.650965 10.058719 9.631147 13.907448 10.614969 43 H 6.516480 8.769550 8.653842 13.590437 9.854887 44 H 3.359465 5.097870 4.953240 9.791494 6.061273 45 H 2.575776 3.926621 3.505866 8.032546 4.421648 46 H 2.771998 4.808316 4.204380 8.591905 5.104542 47 H 2.697887 4.501989 4.416672 9.466581 5.610859 48 H 3.440267 5.717030 5.413287 10.251177 6.539373 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407735 1.399503 0.000000 24 C 2.788416 2.425797 1.398936 0.000000 25 C 2.413842 2.788734 2.407918 1.386167 0.000000 26 C 8.008365 9.045977 9.003561 7.910573 6.707443 27 C 8.683832 9.587412 9.346168 8.140869 7.064403 28 C 10.067051 10.970937 10.707269 9.482025 8.429723 29 C 10.820942 11.824496 11.687899 10.518284 9.384561 30 C 10.294407 11.398296 11.424134 10.348596 9.125554 31 C 8.937432 10.065564 10.151186 9.126008 7.870772 32 H 7.926470 8.358620 8.084715 7.338383 6.851682 33 H 9.043251 9.999705 10.059158 9.171701 8.125486 34 H 5.098484 5.984077 5.823835 4.714467 3.533762 35 H 6.793285 8.061619 8.386617 7.535213 6.162707 36 H 2.942384 4.261512 5.271899 5.280259 4.280321 37 H 1.084486 2.133641 3.385886 3.872654 3.401379 38 H 2.147263 1.083897 2.156818 3.407376 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147814 40 H 3.395019 3.872289 3.391185 2.142870 1.083571 41 H 8.245427 9.034102 8.660879 7.402871 6.428188 42 H 11.899065 12.891541 12.727083 11.537909 10.426010 43 H 11.020444 12.176495 12.285861 11.256826 10.001096 44 H 6.998514 8.151159 8.472253 7.719717 6.495221 45 H 5.340002 6.428739 6.725902 6.025091 4.851167 46 H 6.463381 7.450150 7.320427 6.160155 4.928875 47 H 6.816522 7.973363 8.115753 7.142519 5.826582 48 H 7.844914 8.946988 8.939256 7.825582 6.543448 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824749 2.428693 1.385056 0.000000 30 C 2.442837 2.786048 2.381188 1.390394 0.000000 31 C 1.394813 2.379016 2.720872 2.393843 1.384226 32 H 5.571975 5.508195 6.292240 7.062083 7.112985 33 H 3.039479 3.519083 3.894093 3.886041 3.446313 34 H 3.197160 3.608516 4.993056 5.876723 5.635442 35 H 2.757153 4.038904 4.997526 5.053980 4.097902 36 H 7.296654 8.317831 9.606320 10.030241 9.206821 37 H 8.305382 9.121398 10.489989 11.129299 10.478480 38 H 10.017171 10.603328 11.987637 12.810970 12.339058 39 H 8.138802 8.184932 9.473411 10.602650 10.574426 40 H 5.902995 6.145301 7.489078 8.493016 8.325060 41 H 2.145676 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404379 2.147171 1.083164 2.162537 43 H 3.409882 3.868971 3.377846 2.162528 1.083423 44 H 2.748616 3.987484 4.922275 4.980851 4.053203 45 H 3.461193 4.469657 5.690330 6.120467 5.429157 46 H 3.332281 3.678766 4.772477 5.478535 5.250798 47 H 4.011275 4.743886 5.668804 5.992874 5.429090 48 H 2.669395 3.205977 3.958316 4.273978 3.879720 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987677 4.161767 0.000000 34 H 4.435531 4.999092 4.917515 0.000000 35 H 2.822264 7.126017 4.727878 3.497593 0.000000 36 H 7.843312 8.811901 8.542826 5.245330 5.211430 37 H 9.099638 8.383419 9.217255 5.628632 6.805546 38 H 10.991844 9.103735 10.832868 7.004638 8.928729 39 H 9.427956 7.388080 9.449284 5.000065 8.073160 40 H 7.128048 6.501747 7.550390 2.758924 5.623636 41 H 3.366854 5.163972 4.095567 3.167652 4.521609 42 H 3.386799 7.822893 4.648176 6.929936 6.061530 43 H 2.135389 7.906599 3.970844 6.557122 4.570434 44 H 2.817178 5.159664 2.705661 3.630504 2.567507 45 H 4.112130 4.598771 3.800774 2.535811 3.068485 46 H 4.260244 7.381401 6.168689 2.655954 3.061223 47 H 4.435378 8.581601 6.759720 3.899526 2.514267 48 H 3.079894 7.835958 5.637738 3.749937 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336731 0.000000 38 H 4.727165 2.458310 0.000000 39 H 6.290744 4.956591 4.301984 0.000000 40 H 4.746270 4.297259 4.956165 2.472957 0.000000 41 H 8.222469 8.794579 10.072313 7.344397 5.464391 42 H 11.094232 12.212395 13.882466 11.581655 9.514827 43 H 9.715179 11.120649 13.085389 11.535199 9.242303 44 H 5.988217 7.000973 8.947604 8.244554 6.076711 45 H 4.832410 5.444058 7.240939 6.600389 4.560030 46 H 5.819332 6.901115 8.477503 6.381246 4.040838 47 H 5.394087 7.007712 8.907831 7.553329 5.155144 48 H 6.714890 8.126444 9.937812 8.086929 5.700695 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977632 4.533282 0.000000 45 H 4.538859 7.175547 6.084916 1.772501 0.000000 46 H 3.518053 6.438899 6.085531 4.761996 4.407703 47 H 4.912405 6.912902 6.010005 4.911747 4.850917 48 H 3.563360 5.175678 4.578524 4.426064 4.754463 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774204 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321885 0.0729803 0.0655230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5424006843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4999470855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000071 0.000015 -0.000013 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001776 0.000000543 0.000000340 2 9 0.000000062 0.000001985 0.000001864 3 9 -0.000000883 0.000000156 -0.000000349 4 8 0.000001087 -0.000001088 -0.000000718 5 7 -0.000000098 -0.000000565 -0.000000129 6 7 0.000001819 0.000000118 -0.000000083 7 7 0.000003347 -0.000003217 0.000002185 8 7 -0.000002368 -0.000002200 0.000001042 9 7 -0.000000778 -0.000002133 -0.000001901 10 6 0.000001950 -0.000000045 -0.000000687 11 6 0.000000895 -0.000000666 0.000000905 12 6 0.000002718 0.000001280 0.000000734 13 6 -0.000000603 0.000000374 0.000001339 14 6 -0.000000875 0.000000369 0.000000563 15 6 0.000000174 0.000002169 0.000000670 16 6 0.000002834 0.000003265 0.000001177 17 6 0.000001303 0.000000258 0.000000235 18 6 0.000000096 -0.000000095 -0.000001273 19 6 0.000000897 -0.000003758 -0.000001558 20 6 -0.000000681 -0.000000582 0.000000853 21 6 0.000000805 -0.000000821 -0.000000492 22 6 0.000000107 -0.000000296 -0.000000761 23 6 -0.000001386 -0.000000984 -0.000000245 24 6 0.000000064 -0.000002438 -0.000001921 25 6 -0.000000708 -0.000000471 -0.000001009 26 6 -0.000001238 0.000000848 0.000000884 27 6 0.000000403 0.000000357 -0.000000098 28 6 -0.000001382 0.000000701 -0.000001038 29 6 -0.000000574 0.000001155 0.000000677 30 6 0.000000658 0.000001344 0.000000289 31 6 0.000000210 0.000001252 -0.000000008 32 1 0.000000984 -0.000002142 -0.000000734 33 1 -0.000000362 0.000000946 -0.000000814 34 1 -0.000000852 0.000000049 -0.000000522 35 1 -0.000000665 0.000001968 0.000000317 36 1 0.000000632 0.000001233 0.000000617 37 1 0.000000763 -0.000000276 -0.000000224 38 1 0.000000372 -0.000001660 -0.000000729 39 1 -0.000000577 -0.000001922 -0.000001282 40 1 -0.000000525 -0.000000697 -0.000000288 41 1 -0.000000528 -0.000000258 -0.000000650 42 1 -0.000000664 0.000001026 0.000000840 43 1 0.000000143 0.000001678 0.000001287 44 1 0.000000131 0.000001713 -0.000000184 45 1 0.000000648 -0.000001337 0.000000656 46 1 -0.000002008 0.000000451 -0.000000447 47 1 -0.000001950 0.000001370 0.000000542 48 1 -0.000001619 0.000001042 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003758 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 0.000002519 RMS 0.000000576 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.34D-10 DEPred=-1.75D-10 R=-7.64D-01 Trust test=-7.64D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00255 0.00312 0.00387 0.00465 Eigenvalues --- 0.00664 0.00726 0.00845 0.00954 0.01246 Eigenvalues --- 0.01505 0.01617 0.01733 0.01844 0.01895 Eigenvalues --- 0.01990 0.02074 0.02125 0.02148 0.02162 Eigenvalues --- 0.02204 0.02217 0.02227 0.02239 0.02290 Eigenvalues --- 0.02349 0.02444 0.02486 0.02520 0.02552 Eigenvalues --- 0.02742 0.03181 0.03739 0.04081 0.04414 Eigenvalues --- 0.04609 0.04775 0.04860 0.05255 0.05442 Eigenvalues --- 0.05574 0.05661 0.06010 0.06324 0.07108 Eigenvalues --- 0.07404 0.07973 0.08037 0.08407 0.11027 Eigenvalues --- 0.11650 0.13872 0.14178 0.14330 0.14615 Eigenvalues --- 0.14765 0.15029 0.15449 0.15770 0.15794 Eigenvalues --- 0.15896 0.15955 0.16041 0.16226 0.17004 Eigenvalues --- 0.17742 0.17970 0.18265 0.19216 0.20412 Eigenvalues --- 0.20905 0.21758 0.21891 0.22038 0.22543 Eigenvalues --- 0.22825 0.23042 0.23313 0.24051 0.24330 Eigenvalues --- 0.24881 0.25070 0.25457 0.26417 0.26704 Eigenvalues --- 0.27621 0.28782 0.28887 0.29640 0.30190 Eigenvalues --- 0.31242 0.32789 0.33081 0.33222 0.33735 Eigenvalues --- 0.34295 0.34609 0.34841 0.35124 0.35280 Eigenvalues --- 0.35363 0.35465 0.35546 0.35663 0.35708 Eigenvalues --- 0.35782 0.36199 0.36263 0.36480 0.36764 Eigenvalues --- 0.37139 0.37599 0.38545 0.39384 0.39996 Eigenvalues --- 0.41265 0.42082 0.42782 0.43001 0.44449 Eigenvalues --- 0.45071 0.45689 0.46485 0.46977 0.47465 Eigenvalues --- 0.48070 0.48520 0.49330 0.49418 0.50079 Eigenvalues --- 0.51386 0.51544 0.52535 0.54393 0.58746 Eigenvalues --- 0.59859 0.63452 1.29258 Eigenvalue 1 is 1.22D-09 Eigenvector: D93 D13 D91 D89 D123 1 -0.28865 0.23012 0.22584 0.20824 0.17937 D66 D58 D105 D94 D124 1 -0.17746 0.17061 -0.16625 -0.16547 0.16462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-1.89917414D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02905 0.03593 0.76314 0.02940 0.14249 Iteration 1 RMS(Cart)= 0.00004577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92198 0.00000 0.00001 0.00000 0.00001 1.92199 A34 1.92621 0.00000 -0.00001 0.00000 -0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14497 0.00000 -0.00001 0.00000 -0.00001 2.14496 A41 2.15355 0.00000 0.00001 0.00000 0.00001 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00001 0.00000 0.00001 2.08170 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14094 0.00000 -0.00001 0.00000 0.00000 3.14093 A85 3.14259 0.00000 -0.00001 0.00000 0.00000 3.14258 D1 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D2 3.12812 0.00000 -0.00001 0.00000 -0.00001 3.12811 D3 0.00819 0.00000 -0.00001 0.00000 -0.00001 0.00819 D4 -3.11229 0.00000 -0.00003 0.00000 -0.00002 -3.11231 D5 1.24831 0.00000 -0.00001 0.00000 0.00000 1.24831 D6 -0.86633 0.00000 -0.00001 0.00000 0.00000 -0.86633 D7 -2.96653 0.00000 -0.00001 0.00000 -0.00001 -2.96654 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08555 0.00000 -0.00002 0.00000 -0.00002 3.08552 D10 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 0.00001 3.14111 D12 -3.08011 0.00000 0.00002 0.00000 0.00003 -3.08009 D13 0.06782 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0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.213600D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926230 6.673689 2 9 0 -2.014835 10.809364 2.836357 3 9 0 2.403554 9.481221 -0.007311 4 8 0 1.073326 8.394744 4.462050 5 7 0 1.118724 11.163835 5.087796 6 7 0 2.143231 10.900678 5.930140 7 7 0 2.713891 12.533224 4.472631 8 7 0 -0.509835 7.358282 6.485080 9 7 0 3.787391 4.284606 11.983372 10 6 0 3.070918 11.746361 5.522156 11 6 0 1.479630 12.132304 4.227395 12 6 0 -0.105599 10.394861 5.142202 13 6 0 -0.065295 9.168647 4.189081 14 6 0 -1.364274 8.316386 4.369067 15 6 0 -1.369607 7.100451 3.431413 16 6 0 -1.497268 7.857338 5.797626 17 6 0 -2.208354 7.236627 8.038626 18 6 0 -0.889749 7.008709 7.764421 19 6 0 2.997203 4.747603 11.271979 20 6 0 0.110851 6.432132 8.681620 21 6 0 -0.107469 6.402898 10.064232 22 6 0 0.833236 5.848463 10.917197 23 6 0 2.017877 5.319979 10.391898 24 6 0 2.251837 5.352217 9.013041 25 6 0 1.301845 5.905458 8.168707 26 6 0 0.057831 9.654019 2.747343 27 6 0 1.183261 9.331008 1.991462 28 6 0 1.306137 9.807515 0.696394 29 6 0 0.343037 10.607140 0.103590 30 6 0 -0.785385 10.935820 0.846440 31 6 0 -0.906449 10.458287 2.140035 32 1 0 4.037443 11.801982 6.002457 33 1 0 0.820423 12.508991 3.458589 34 1 0 0.916332 7.957457 5.317651 35 1 0 -2.220435 8.952047 4.132478 36 1 0 -2.756602 7.023050 8.943967 37 1 0 -1.010508 6.831414 10.484952 38 1 0 0.658964 5.831192 11.986853 39 1 0 3.171040 4.943579 8.609178 40 1 0 1.477135 5.927183 7.099629 41 1 0 1.959026 8.713483 2.423639 42 1 0 0.474330 10.962673 -0.911103 43 1 0 -1.570783 11.558106 0.434474 44 1 0 -0.944908 11.045774 4.894985 45 1 0 -0.214877 10.059248 6.173893 46 1 0 -0.487699 6.482560 3.612510 47 1 0 -2.263824 6.495545 3.598424 48 1 0 -1.361989 7.422319 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467717 3.874767 5.517436 2.839275 0.000000 6 N 5.980947 5.183565 6.110315 3.095108 1.352187 7 N 7.656844 5.292441 5.429633 4.451806 2.190482 8 N 2.553376 5.242916 7.426024 2.770072 4.368848 9 N 9.349627 12.645402 13.141396 8.990533 10.099235 10 C 7.258064 5.827209 6.012590 4.043209 2.083043 11 C 6.608456 3.987034 5.080808 3.766895 1.344796 12 C 4.095294 3.022237 5.800695 2.419285 1.446805 13 C 4.035221 2.884878 4.878793 1.403530 2.488044 14 C 2.848384 2.997894 5.891184 2.440630 3.845752 15 C 3.718429 3.811357 5.632906 2.950479 5.044451 16 C 1.733991 4.213246 7.179881 2.946272 4.275534 17 C 1.718385 6.313914 9.541750 4.990246 5.932943 18 C 2.539957 6.324288 8.795396 4.084166 5.335106 19 C 8.192653 11.533655 12.246711 7.961035 9.107186 20 C 3.986522 7.605643 9.489517 4.752155 6.026640 21 C 4.705036 8.677394 10.826694 6.061863 6.995355 22 C 6.079276 9.900608 11.619281 6.943351 7.894086 23 C 6.761465 10.172626 11.207508 6.746070 7.943087 24 C 6.292605 9.280968 9.921614 5.599766 7.103970 25 C 4.975588 7.967598 8.991502 4.470802 6.097218 26 C 5.263408 2.374592 3.622208 2.357376 2.980396 27 C 6.428858 3.623148 2.346651 2.644330 3.598709 28 C 7.598819 4.075782 1.343872 4.028683 4.599907 29 C 7.840698 3.615033 2.350686 4.942084 5.074831 30 C 6.919827 2.342500 3.607504 4.794216 4.654753 31 C 5.596001 1.355226 4.064710 3.683676 3.645329 32 H 8.055206 6.902141 6.646265 4.771595 3.124541 33 H 6.773022 3.363717 4.866843 4.242396 2.133717 34 H 4.137098 4.783506 5.734885 0.973612 3.220971 35 H 2.847017 2.274165 6.228896 3.356794 4.117599 36 H 2.454659 7.224216 10.620508 6.052889 6.858155 37 H 4.432947 8.679503 11.347461 6.562143 7.241049 38 H 6.778576 10.754672 12.658051 7.960286 8.731863 39 H 7.115230 9.727600 9.768475 5.788749 7.436647 40 H 4.914427 7.362407 7.999877 3.634384 5.621250 41 H 6.572385 4.511610 2.587768 2.245257 3.715921 42 H 8.874972 4.501433 2.594888 5.985301 6.036762 43 H 7.357883 2.554768 4.505993 5.763639 5.389091 44 H 4.133558 2.332077 6.139424 3.359860 2.075979 45 H 3.537298 3.865446 6.737772 2.713014 2.044067 46 H 4.210342 4.653578 5.518552 2.610549 5.164436 47 H 3.469076 4.387684 6.610597 3.935654 5.954224 48 H 4.613159 3.478450 4.914698 3.343573 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460413 6.420465 0.000000 9 N 9.116868 11.207289 7.625278 0.000000 10 C 1.319937 1.359457 5.744933 9.896386 0.000000 11 C 2.203772 1.320711 5.643261 11.272414 2.087476 12 C 2.435967 3.601449 3.344779 9.964548 3.472920 13 C 3.302848 4.373174 2.957473 9.972363 4.272883 14 C 4.627970 5.867186 2.474982 10.038553 5.724095 15 C 5.746773 6.875617 3.182855 10.375916 6.758251 16 C 4.746864 6.430659 1.302565 8.885691 6.005723 17 C 6.066900 8.062180 2.305054 7.760439 7.385191 18 C 5.264122 7.371728 1.379584 6.862647 6.569626 19 C 8.192975 10.340565 6.483006 1.159674 9.058064 20 C 5.627531 7.855871 2.463289 5.387985 6.854578 21 C 6.510484 8.763958 3.726257 4.831169 7.699689 22 C 7.218843 9.473928 4.871043 3.508477 8.300536 23 C 7.146132 9.356979 5.080083 2.595374 8.131524 24 C 6.348345 8.508564 4.247554 3.510070 7.330911 25 C 5.538170 7.718946 2.868359 4.832884 6.652067 26 C 4.004155 4.280315 4.423045 11.315673 4.599585 27 C 4.347251 4.330499 5.191418 11.492865 4.675787 28 C 5.411823 4.865309 6.542582 12.808397 5.491954 29 C 6.105371 5.330973 7.211510 13.891265 6.172521 30 C 5.867030 5.286388 6.683484 13.754279 6.114767 31 C 4.884788 4.780505 5.352265 12.531471 5.377484 32 H 2.098956 2.151016 6.376295 9.609622 1.080719 33 H 3.231882 2.148043 6.120379 12.211280 3.147164 34 H 3.246994 4.988278 1.938002 8.134166 4.363469 35 H 5.105912 6.106398 3.316772 10.932316 6.143111 36 H 6.937400 8.959974 3.347606 7.717571 8.244904 37 H 6.873958 9.084590 4.065371 5.634832 8.089752 38 H 8.036573 10.276355 5.828173 3.489842 9.088402 39 H 6.612160 8.655791 4.887885 3.492753 7.471116 40 H 5.152382 7.215986 2.524632 5.646794 6.236297 41 H 4.136823 4.399842 4.942383 10.693287 4.476099 42 H 7.042136 6.038779 8.286358 14.894309 6.981637 43 H 6.665468 5.967914 7.441368 14.662567 6.889509 44 H 3.260246 3.972115 4.039219 10.879030 4.124442 45 H 2.515570 4.194344 2.734786 9.116726 3.750675 46 H 5.640299 6.899313 3.003171 9.652913 6.634615 47 H 6.653137 7.873718 3.486197 10.574158 7.728602 48 H 6.077396 6.861579 4.185588 11.333099 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761207 2.549914 1.563998 0.000000 15 C 5.837061 3.921435 2.559830 1.535487 0.000000 16 C 5.440853 2.967381 2.521407 1.506383 2.487597 17 C 7.217643 4.773395 4.810863 3.917144 4.684917 18 C 6.661512 4.353959 4.257713 3.669281 4.360463 19 C 10.318091 8.893429 8.893366 8.911166 9.277898 20 C 7.362447 5.317664 5.263311 4.931989 5.495733 21 C 8.331485 6.337363 6.493732 6.138070 6.787773 22 C 9.200974 7.409570 7.556357 7.334692 7.902972 23 C 9.203183 7.604137 7.591232 7.529402 7.943141 24 C 8.334764 6.780056 6.573038 6.590072 6.879371 25 C 7.371510 5.594227 5.324932 5.230490 5.568359 26 C 3.217758 2.512152 1.526222 2.538037 3.004370 27 C 3.596455 3.566526 2.532742 3.629380 3.683202 28 C 4.231160 4.701402 3.806290 4.779444 4.687018 29 C 4.541336 5.062997 4.350544 5.133884 5.128784 30 C 4.241783 4.382729 3.848984 4.427804 4.661915 31 C 3.585077 3.107795 2.563065 3.125048 3.627290 32 H 3.130872 4.459240 5.201465 6.632939 7.612546 33 H 1.080514 2.856854 3.532140 4.814541 5.835176 34 H 4.351472 2.648786 1.924641 2.495957 3.085105 35 H 4.879910 2.752052 2.166737 1.092269 2.154949 36 H 8.142247 5.731523 5.869895 4.953888 5.684892 37 H 8.570720 6.485523 6.781894 6.303518 7.067796 38 H 10.029292 8.262015 8.512838 8.264402 8.883787 39 H 8.587121 7.243809 6.918260 7.065652 7.216566 40 H 6.837636 5.128033 4.621415 4.608456 4.789187 41 H 3.895086 3.805298 2.724305 3.871266 3.833704 42 H 5.364962 6.107472 5.433378 6.185749 6.097074 43 H 4.901119 5.065827 4.698200 5.102197 5.375203 44 H 2.739454 1.090525 2.189892 2.811053 4.229420 45 H 3.310252 1.090397 2.180602 2.759724 4.196317 46 H 6.013990 4.218064 2.779555 2.168797 1.091947 47 H 6.795741 4.716551 3.511108 2.172221 1.092441 48 H 5.800293 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717083 3.035112 2.503617 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454369 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866603 6.243161 5.750361 10.265585 6.752704 27 C 4.883014 7.242768 6.558773 10.508377 7.369651 28 C 6.138798 8.536363 7.912790 11.845058 8.751329 29 C 6.585604 8.990815 8.553175 12.888432 9.542913 30 C 5.873505 8.211967 7.955599 12.700152 9.081656 31 C 4.526806 6.845979 6.597999 11.456125 7.748365 32 H 6.799647 7.999903 7.096282 8.866467 7.171564 33 H 5.699181 7.612363 7.191522 11.226156 8.044362 34 H 2.462898 4.205588 3.185709 7.077231 3.780437 35 H 2.119923 4.266240 4.328776 9.791505 5.699084 36 H 3.490189 1.079737 2.208319 6.610867 2.939438 37 H 4.822913 2.753824 2.728975 4.585131 2.160759 38 H 6.860112 5.077918 4.649084 2.674429 3.403839 39 H 6.179637 5.875498 4.633399 2.675656 3.403791 40 H 3.777273 4.022337 2.685850 4.594618 2.150442 41 H 4.905379 7.146765 6.288540 9.751879 6.912499 42 H 7.650970 10.058721 9.631161 13.907532 10.615001 43 H 6.516478 8.769539 8.653840 13.590473 9.854893 44 H 3.359462 5.097880 4.953242 9.791489 6.061264 45 H 2.575755 3.926624 3.505856 8.032528 4.421624 46 H 2.771998 4.808303 4.204384 8.591978 5.104574 47 H 2.697883 4.501963 4.416667 9.466633 5.610881 48 H 3.440267 5.717017 5.413289 10.251237 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045995 9.003606 7.910634 6.707493 27 C 8.683861 9.587460 9.346244 8.140958 7.064475 28 C 10.067080 10.970987 10.707351 9.482122 8.429800 29 C 10.820952 11.824526 11.687962 10.518367 9.384628 30 C 10.294399 11.398302 11.424173 10.348657 9.125605 31 C 8.937419 10.065563 10.151214 9.126058 7.870813 32 H 7.926439 8.358589 8.084690 7.338357 6.851652 33 H 9.043223 9.999682 10.059154 9.171712 8.125493 34 H 5.098515 5.984119 5.823889 4.714526 3.533814 35 H 6.793269 8.061610 8.386630 7.535243 6.162735 36 H 2.942360 4.261482 5.271870 5.280238 4.280308 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034173 8.660976 7.402977 6.428273 42 H 11.899076 12.891572 12.727151 11.537997 10.426080 43 H 11.020422 12.176486 12.285887 11.256877 10.001139 44 H 6.998480 8.151127 8.472242 7.719725 6.495229 45 H 5.339960 6.428700 6.725878 6.025079 4.851154 46 H 6.463408 7.450195 7.320493 6.160233 4.928940 47 H 6.816533 7.973390 8.115800 7.142581 5.826636 48 H 7.844927 8.947017 8.939309 7.825650 6.543503 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508190 6.292236 7.062076 7.112975 33 H 3.039455 3.519047 3.894048 3.885994 3.446275 34 H 3.197160 3.608522 4.993063 5.876727 5.635443 35 H 2.757147 4.038899 4.997520 5.053975 4.097898 36 H 7.296655 8.317843 9.606329 10.030241 9.206813 37 H 8.305362 9.121402 10.489990 11.129280 10.478442 38 H 10.017181 10.603369 11.987679 12.810989 12.339050 39 H 8.138884 8.185045 9.473536 10.602762 10.574514 40 H 5.903061 6.145386 7.489168 8.493100 8.325132 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987477 4.922262 4.980830 4.053179 45 H 3.461189 4.469659 5.690330 6.120460 5.429145 46 H 3.332307 3.678799 4.772516 5.478577 5.250836 47 H 4.011281 4.743898 5.668822 5.992896 5.429110 48 H 2.669409 3.205988 3.958336 4.274009 3.879756 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987651 4.161772 0.000000 34 H 4.435530 4.999067 4.917497 0.000000 35 H 2.822259 7.126008 4.727875 3.497592 0.000000 36 H 7.843303 8.811908 8.542835 5.245353 5.211423 37 H 9.099598 8.383384 9.217211 5.628649 6.805508 38 H 10.991831 9.103706 10.832837 7.004677 8.928711 39 H 9.428029 7.388055 9.449309 5.000132 8.073206 40 H 7.128110 6.501710 7.550407 2.758978 5.623684 41 H 3.366856 5.163970 4.095537 3.167664 4.521608 42 H 3.386797 7.822884 4.648127 6.929939 6.061525 43 H 2.135387 7.906586 3.970808 6.557120 4.570429 44 H 2.817157 5.159667 2.705667 3.630505 2.567505 45 H 4.112118 4.598776 3.800785 2.535805 3.068474 46 H 4.260274 7.381396 6.168691 2.655961 3.061226 47 H 4.435390 8.581585 6.759709 3.899528 2.514258 48 H 3.079924 7.835949 5.637735 3.749932 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336708 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290725 4.956591 4.301985 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222493 8.794606 10.072380 7.344525 5.464483 42 H 11.094230 12.212375 13.882487 11.581773 9.514915 43 H 9.715162 11.120595 13.085365 11.535278 9.242370 44 H 5.988222 7.000919 8.947562 8.244577 6.076737 45 H 4.832409 5.444003 7.240895 6.600387 4.560028 46 H 5.819320 6.901122 8.477543 6.381342 4.040918 47 H 5.394064 7.007701 8.907850 7.553409 5.155216 48 H 6.714878 8.126433 9.937833 8.087017 5.700768 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469896 5.977608 4.533251 0.000000 45 H 4.538871 7.175538 6.084898 1.772508 0.000000 46 H 3.518081 6.438943 6.085569 4.762007 4.407699 47 H 4.912416 6.912926 6.010025 4.911740 4.850897 48 H 3.563361 5.175711 4.578564 4.426069 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411453497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986917738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000048 -0.000005 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000058 0.000001402 0.000000748 2 9 0.000000468 0.000001630 0.000001046 3 9 -0.000001126 0.000000087 -0.000000390 4 8 -0.000000708 -0.000000159 -0.000000133 5 7 0.000001110 -0.000000530 0.000000529 6 7 0.000001170 -0.000001138 -0.000000147 7 7 0.000001714 -0.000000912 0.000000154 8 7 -0.000000255 0.000000106 0.000000287 9 7 -0.000000182 -0.000002751 -0.000001676 10 6 0.000001336 -0.000001104 -0.000000237 11 6 0.000001509 -0.000000173 0.000000409 12 6 0.000000644 0.000000236 0.000000448 13 6 0.000000176 0.000000400 0.000000106 14 6 -0.000000079 0.000001074 0.000000507 15 6 -0.000001139 0.000001249 0.000000199 16 6 -0.000000501 0.000000654 0.000000327 17 6 0.000000099 0.000000774 0.000000510 18 6 0.000000035 0.000000125 -0.000000163 19 6 0.000000006 -0.000002580 -0.000001517 20 6 0.000000018 -0.000000463 -0.000000438 21 6 0.000000262 -0.000000769 -0.000000399 22 6 0.000000474 -0.000001395 -0.000000765 23 6 -0.000000536 -0.000001576 -0.000001029 24 6 -0.000000623 -0.000001631 -0.000001062 25 6 -0.000000634 -0.000000870 -0.000000721 26 6 -0.000000355 0.000000676 0.000000426 27 6 -0.000000533 0.000000288 -0.000000040 28 6 -0.000000576 0.000000448 -0.000000143 29 6 -0.000000350 0.000001060 0.000000353 30 6 -0.000000254 0.000001401 0.000000914 31 6 0.000000023 0.000001226 0.000000763 32 1 0.000001655 -0.000001856 -0.000000398 33 1 0.000001293 0.000000110 0.000000553 34 1 -0.000000193 -0.000000239 -0.000000363 35 1 -0.000000152 0.000001455 0.000000821 36 1 0.000000257 0.000000792 0.000000602 37 1 0.000000542 -0.000000290 0.000000074 38 1 0.000000542 -0.000001457 -0.000000562 39 1 -0.000000732 -0.000001963 -0.000001447 40 1 -0.000000773 -0.000000845 -0.000000791 41 1 -0.000000731 -0.000000107 -0.000000413 42 1 -0.000000610 0.000001157 0.000000381 43 1 -0.000000015 0.000001796 0.000001038 44 1 0.000001095 0.000000714 0.000000855 45 1 0.000001005 0.000000219 0.000000399 46 1 -0.000001528 0.000000820 -0.000000151 47 1 -0.000001536 0.000001524 0.000000340 48 1 -0.000001370 0.000001383 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002751 RMS 0.000000900 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 0.000000267 RMS 0.000000068 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -1.59D-10 DEPred=-3.21D-10 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00192 0.00248 0.00347 0.00439 Eigenvalues --- 0.00776 0.00832 0.01150 0.01255 0.01495 Eigenvalues --- 0.01658 0.01686 0.01739 0.01818 0.01947 Eigenvalues --- 0.01993 0.02085 0.02097 0.02128 0.02140 Eigenvalues --- 0.02154 0.02180 0.02187 0.02250 0.02267 Eigenvalues --- 0.02273 0.02314 0.02429 0.02626 0.02720 Eigenvalues --- 0.02866 0.03023 0.03302 0.03637 0.04136 Eigenvalues --- 0.04648 0.04748 0.04899 0.05223 0.05351 Eigenvalues --- 0.05476 0.05585 0.05896 0.06698 0.06914 Eigenvalues --- 0.07176 0.07486 0.08144 0.08657 0.10562 Eigenvalues --- 0.11311 0.13327 0.13494 0.14285 0.14586 Eigenvalues --- 0.14911 0.15359 0.15482 0.15554 0.15815 Eigenvalues --- 0.15853 0.15910 0.15992 0.16029 0.17051 Eigenvalues --- 0.17587 0.17727 0.19032 0.19592 0.20363 Eigenvalues --- 0.21059 0.21565 0.21824 0.21949 0.22374 Eigenvalues --- 0.22748 0.23019 0.23217 0.24021 0.24618 Eigenvalues --- 0.24901 0.25033 0.25190 0.25790 0.26351 Eigenvalues --- 0.27569 0.28358 0.29031 0.29857 0.30403 Eigenvalues --- 0.30887 0.32992 0.33290 0.33458 0.33705 Eigenvalues --- 0.34224 0.34437 0.34551 0.34793 0.35199 Eigenvalues --- 0.35409 0.35452 0.35564 0.35616 0.35671 Eigenvalues --- 0.35740 0.36017 0.36170 0.36537 0.36973 Eigenvalues --- 0.37560 0.38855 0.39324 0.40084 0.40847 Eigenvalues --- 0.42276 0.42612 0.43307 0.43607 0.44159 Eigenvalues --- 0.45006 0.45620 0.46151 0.46998 0.47727 Eigenvalues --- 0.48023 0.48630 0.49293 0.50174 0.50938 Eigenvalues --- 0.51441 0.52254 0.52938 0.54495 0.59251 Eigenvalues --- 0.60580 0.63662 1.30333 Eigenvalue 1 is 2.94D-09 Eigenvector: D7 D5 D6 D63 D64 1 0.28459 0.28215 0.25646 -0.21899 -0.21315 D65 D66 D19 D18 D17 1 -0.20982 -0.20398 0.19817 0.19223 0.19093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-2.81860567D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21173 0.02139 0.01269 0.75252 0.00166 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -3.13976 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 0.000021 0.000004 NO Predicted change in Energy=-1.119006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926205 6.673687 2 9 0 -2.014849 10.809357 2.836338 3 9 0 2.403564 9.481235 -0.007300 4 8 0 1.073314 8.394750 4.462047 5 7 0 1.118723 11.163841 5.087797 6 7 0 2.143217 10.900687 5.930157 7 7 0 2.713918 12.533189 4.472619 8 7 0 -0.509834 7.358299 6.485087 9 7 0 3.787387 4.284589 11.983378 10 6 0 3.070921 11.746349 5.522166 11 6 0 1.479655 12.132285 4.227377 12 6 0 -0.105606 10.394877 5.142198 13 6 0 -0.065303 9.168656 4.189081 14 6 0 -1.364281 8.316398 4.369075 15 6 0 -1.369620 7.100466 3.431415 16 6 0 -1.497272 7.857341 5.797631 17 6 0 -2.208354 7.236620 8.038630 18 6 0 -0.889747 7.008712 7.764426 19 6 0 2.997205 4.747591 11.271982 20 6 0 0.110859 6.432138 8.681624 21 6 0 -0.107472 6.402876 10.064235 22 6 0 0.833232 5.848438 10.917197 23 6 0 2.017882 5.319972 10.391900 24 6 0 2.251851 5.352236 9.013046 25 6 0 1.301863 5.905485 8.168713 26 6 0 0.057824 9.654023 2.747340 27 6 0 1.183262 9.331018 1.991466 28 6 0 1.306142 9.807520 0.696396 29 6 0 0.343036 10.607132 0.103583 30 6 0 -0.785393 10.935805 0.846425 31 6 0 -0.906458 10.458282 2.140023 32 1 0 4.037442 11.801965 6.002475 33 1 0 0.820467 12.508957 3.458547 34 1 0 0.916335 7.957485 5.317660 35 1 0 -2.220446 8.952058 4.132494 36 1 0 -2.756602 7.023038 8.943969 37 1 0 -1.010518 6.831378 10.484957 38 1 0 0.658953 5.831146 11.986852 39 1 0 3.171061 4.943611 8.609185 40 1 0 1.477162 5.927226 7.099637 41 1 0 1.959031 8.713505 2.423653 42 1 0 0.474329 10.962655 -0.911113 43 1 0 -1.570796 11.558077 0.434449 44 1 0 -0.944914 11.045790 4.894974 45 1 0 -0.214888 10.059271 6.173892 46 1 0 -0.487704 6.482585 3.612500 47 1 0 -2.263829 6.495551 3.598434 48 1 0 -1.362016 7.422336 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898248 0.000000 3 F 8.727363 5.419646 0.000000 4 O 4.651716 4.243820 4.788013 0.000000 5 N 5.467740 3.874790 5.517426 2.839276 0.000000 6 N 5.980957 5.183587 6.110321 3.095119 1.352187 7 N 7.656868 5.292471 5.429587 4.451783 2.190481 8 N 2.553374 5.242924 7.426024 2.770069 4.368840 9 N 9.349631 12.645430 13.141402 8.990554 10.099254 10 C 7.258078 5.827237 6.012579 4.043205 2.083044 11 C 6.608489 3.987065 5.080764 3.766876 1.344797 12 C 4.095319 3.022250 5.800690 2.419289 1.446805 13 C 4.035230 2.884882 4.878793 1.403527 2.488045 14 C 2.848381 2.997894 5.891194 2.440625 3.845751 15 C 3.718415 3.811339 5.632915 2.950474 5.044449 16 C 1.733990 4.213258 7.179887 2.946269 4.275539 17 C 1.718386 6.313933 9.541754 4.990246 5.932952 18 C 2.539958 6.324304 8.795396 4.084167 5.335109 19 C 8.192658 11.533681 12.246713 7.961052 9.107200 20 C 3.986525 7.605659 9.489514 4.752157 6.026640 21 C 4.705041 8.677423 10.826699 6.061876 6.995376 22 C 6.079280 9.900635 11.619285 6.943365 7.894107 23 C 6.761468 10.172649 11.207507 6.746083 7.943097 24 C 6.292608 9.280982 9.921607 5.599771 7.103964 25 C 4.975592 7.967608 8.991491 4.470800 6.097204 26 C 5.263420 2.374593 3.622208 2.357373 2.980402 27 C 6.428866 3.623149 2.346651 2.644325 3.598703 28 C 7.598830 4.075783 1.343870 4.028678 4.599905 29 C 7.840712 3.615034 2.350684 4.942079 5.074840 30 C 6.919843 2.342499 3.607502 4.794212 4.654770 31 C 5.596018 1.355227 4.064709 3.683674 3.645345 32 H 8.055214 6.902168 6.646258 4.771592 3.124542 33 H 6.773064 3.363748 4.866764 4.242363 2.133717 34 H 4.137105 4.783510 5.734881 0.973610 3.220949 35 H 2.847013 2.274171 6.228916 3.356792 4.117601 36 H 2.454659 7.224236 10.620512 6.052890 6.858168 37 H 4.432954 8.679538 11.347473 6.562159 7.241080 38 H 6.778581 10.754707 12.658060 7.960305 8.731895 39 H 7.115233 9.727611 9.768464 5.788753 7.436634 40 H 4.914431 7.362409 7.999859 3.634371 5.621220 41 H 6.572390 4.511610 2.587769 2.245250 3.715901 42 H 8.874984 4.501433 2.594886 5.985296 6.036774 43 H 7.357900 2.554767 4.505991 5.763636 5.389117 44 H 4.133593 2.332090 6.139416 3.359863 2.075985 45 H 3.537324 3.865457 6.737770 2.713025 2.044063 46 H 4.210331 4.653554 5.518540 2.610533 5.164423 47 H 3.469053 4.387677 6.610611 3.935645 5.954224 48 H 4.613145 3.478422 4.914720 3.343578 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261676 0.000000 8 N 4.460397 6.420444 0.000000 9 N 9.116882 11.207286 7.625287 0.000000 10 C 1.319937 1.359456 5.744911 9.896385 0.000000 11 C 2.203771 1.320709 5.643250 11.272423 2.087476 12 C 2.435965 3.601449 3.344781 9.964575 3.472920 13 C 3.302853 4.373162 2.957473 9.972382 4.272882 14 C 4.627966 5.867177 2.474983 10.038565 5.724090 15 C 5.746775 6.875600 3.182865 10.375932 6.758245 16 C 4.746860 6.430656 1.302564 8.885699 6.005718 17 C 6.066896 8.062187 2.305054 7.760440 7.385187 18 C 5.264113 7.371720 1.379584 6.862651 6.569614 19 C 8.192984 10.340557 6.483015 1.159674 9.058058 20 C 5.627520 7.855856 2.463292 5.387988 6.854559 21 C 6.510493 8.763970 3.726262 4.831168 7.699693 22 C 7.218854 9.473936 4.871047 3.508475 8.300540 23 C 7.146135 9.356968 5.080089 2.595375 8.131513 24 C 6.348332 8.508529 4.247560 3.510073 7.330879 25 C 5.538146 7.718904 2.868364 4.832888 6.652027 26 C 4.004168 4.280306 4.423047 11.315691 4.599592 27 C 4.347259 4.330465 5.191418 11.492877 4.675780 28 C 5.411835 4.865282 6.542583 12.808408 5.491955 29 C 6.105391 5.330972 7.211512 13.891279 6.172538 30 C 5.867054 5.286407 6.683487 13.754298 6.114793 31 C 4.884809 4.780520 5.352270 12.531493 5.377505 32 H 2.098957 2.151015 6.376269 9.609614 1.080719 33 H 3.231881 2.148043 6.120370 12.211290 3.147164 34 H 3.246973 4.988233 1.938007 8.134182 4.363433 35 H 5.105909 6.106402 3.316769 10.932324 6.143112 36 H 6.937396 8.959986 3.347606 7.717571 8.244903 37 H 6.873975 9.084618 4.065377 5.634828 8.089770 38 H 8.036594 10.276379 5.828179 3.489835 9.088420 39 H 6.612141 8.655741 4.887893 3.492757 7.471074 40 H 5.152342 7.215923 2.524637 5.646798 6.236238 41 H 4.136818 4.399784 4.942381 10.693294 4.476073 42 H 7.042159 6.038783 8.286359 14.894322 6.981658 43 H 6.665498 5.967951 7.441371 14.662590 6.889547 44 H 3.260247 3.972127 4.039225 10.879061 4.124450 45 H 2.515561 4.194343 2.734791 9.116758 3.750669 46 H 5.640293 6.899276 3.003185 9.652937 6.634595 47 H 6.653136 7.873706 3.486201 10.574160 7.728595 48 H 6.077409 6.861570 4.185601 11.333123 6.940690 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342373 1.553600 0.000000 14 C 4.761203 2.549913 1.563997 0.000000 15 C 5.837048 3.921435 2.559826 1.535489 0.000000 16 C 5.440859 2.967392 2.521412 1.506383 2.487596 17 C 7.217659 4.773412 4.810870 3.917143 4.684917 18 C 6.661516 4.353972 4.257718 3.669282 4.360469 19 C 10.318097 8.893454 8.893383 8.911176 9.277914 20 C 7.362445 5.317677 5.263317 4.931992 5.495742 21 C 8.331508 6.337391 6.493748 6.138076 6.787780 22 C 9.200994 7.409598 7.556372 7.334697 7.902979 23 C 9.203187 7.604158 7.591245 7.529410 7.943153 24 C 8.334745 6.780066 6.573044 6.590078 6.879387 25 C 7.371485 5.594229 5.324932 5.230495 5.568375 26 C 3.217747 2.512154 1.526224 2.538041 3.004365 27 C 3.596421 3.566522 2.532742 3.629388 3.683208 28 C 4.231131 4.701401 3.806291 4.779453 4.687021 29 C 4.541330 5.063001 4.350546 5.133890 5.128777 30 C 4.241797 4.382736 3.848986 4.427807 4.661901 31 C 3.585090 3.107803 2.563067 3.125051 3.627277 32 H 3.130872 4.459240 5.201465 6.632932 7.612540 33 H 1.080514 2.856856 3.532121 4.814534 5.835151 34 H 4.351437 2.648778 1.924640 2.495965 3.085125 35 H 4.879918 2.752050 2.166740 1.092270 2.154950 36 H 8.142268 5.731540 5.869901 4.953887 5.684890 37 H 8.570758 6.485558 6.781914 6.303526 7.067802 38 H 10.029325 8.262050 8.512858 8.264410 8.883794 39 H 8.587091 7.243814 6.918264 7.065660 7.216586 40 H 6.837590 5.128023 4.621407 4.608460 4.789208 41 H 3.895033 3.805289 2.724303 3.871275 3.833719 42 H 5.364960 6.107476 5.433379 6.185754 6.097065 43 H 4.901150 5.065839 4.698202 5.102198 5.375181 44 H 2.739470 1.090525 2.189893 2.811053 4.229416 45 H 3.310255 1.090398 2.180607 2.759724 4.196321 46 H 6.013958 4.218057 2.779541 2.168793 1.091946 47 H 6.795736 4.716554 3.511107 2.172224 1.092441 48 H 5.800284 4.242884 2.824222 2.173792 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226554 1.365964 0.000000 19 C 7.735592 6.614203 5.702982 0.000000 20 C 3.596485 2.537593 1.474754 4.228315 0.000000 21 C 4.717089 3.035113 2.503620 3.719898 1.400050 22 C 5.973014 4.411852 3.775560 2.453674 2.420809 23 C 6.316792 5.203123 4.267290 1.435701 2.792614 24 C 5.538084 4.939010 3.764651 2.454372 2.420719 25 C 4.155350 3.756390 2.486707 3.720911 1.399619 26 C 3.866609 6.243169 5.750367 10.265601 6.752709 27 C 4.883019 7.242773 6.558775 10.508385 7.369651 28 C 6.138804 8.536370 7.912793 11.845066 8.751329 29 C 6.585611 8.990824 8.553181 12.888443 9.542917 30 C 5.873513 8.211979 7.955608 12.700168 9.081664 31 C 4.526815 6.845992 6.598009 11.456145 7.748375 32 H 6.799638 7.999892 7.096262 8.866453 7.171536 33 H 5.699189 7.612388 7.191531 11.226164 8.044365 34 H 2.462905 4.205593 3.185713 7.077245 3.780441 35 H 2.119921 4.266236 4.328774 9.791512 5.699084 36 H 3.490189 1.079737 2.208320 6.610870 2.939442 37 H 4.822920 2.753824 2.728978 4.585130 2.160761 38 H 6.860119 5.077919 4.649087 2.674426 3.403840 39 H 6.179643 5.875503 4.633402 2.675657 3.403792 40 H 3.777277 4.022344 2.685854 4.594620 2.150443 41 H 4.905382 7.146766 6.288538 9.751882 6.912495 42 H 7.650976 10.058729 9.631166 13.907542 10.615003 43 H 6.516485 8.769553 8.653850 13.590492 9.854903 44 H 3.359478 5.097904 4.953261 9.791518 6.061283 45 H 2.575767 3.926642 3.505873 8.032559 4.421642 46 H 2.771999 4.808309 4.204395 8.591999 5.104590 47 H 2.697879 4.501956 4.416665 9.466635 5.610881 48 H 3.440269 5.717017 5.413296 10.251259 6.539410 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788414 2.425797 1.398936 0.000000 25 C 2.413841 2.788733 2.407918 1.386167 0.000000 26 C 8.008386 9.046010 9.003617 7.910638 6.707493 27 C 8.683871 9.587469 9.346249 8.140956 7.064469 28 C 10.067091 10.970995 10.707355 9.482119 8.429793 29 C 10.820967 11.824539 11.687970 10.518367 9.384624 30 C 10.294418 11.398320 11.424186 10.348661 9.125605 31 C 8.937440 10.065583 10.151230 9.126065 7.870816 32 H 7.926435 8.358585 8.084671 7.338315 6.851602 33 H 9.043252 9.999707 10.059159 9.171694 8.125469 34 H 5.098526 5.984129 5.823898 4.714531 3.533814 35 H 6.793272 8.061613 8.386634 7.535247 6.162738 36 H 2.942360 4.261481 5.271872 5.280242 4.280314 37 H 1.084486 2.133639 3.385884 3.872652 3.401377 38 H 2.147263 1.083897 2.156817 3.407375 3.872602 39 H 3.872391 3.407503 2.156280 1.083986 2.147817 40 H 3.395019 3.872289 3.391184 2.142870 1.083571 41 H 8.245480 9.034176 8.660975 7.402971 6.428263 42 H 11.899090 12.891584 12.727157 11.537994 10.426074 43 H 11.020445 12.176508 12.285902 11.256884 10.001141 44 H 6.998515 8.151161 8.472269 7.719739 6.495237 45 H 5.339993 6.428733 6.725905 6.025095 4.851163 46 H 6.463421 7.450209 7.320511 6.160255 4.928962 47 H 6.816528 7.973383 8.115800 7.142588 5.826645 48 H 7.844937 8.947029 8.939326 7.825671 6.543524 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381188 1.390394 0.000000 31 C 1.394814 2.379017 2.720872 2.393842 1.384225 32 H 5.571976 5.508186 6.292241 7.062096 7.113004 33 H 3.039422 3.518983 3.893985 3.885958 3.446269 34 H 3.197159 3.608518 4.993061 5.876725 5.635442 35 H 2.757159 4.038916 4.997540 5.053993 4.097912 36 H 7.296664 8.317848 9.606336 10.030251 9.206826 37 H 8.305384 9.121417 10.490007 11.129302 10.478468 38 H 10.017202 10.603383 11.987693 12.811008 12.339076 39 H 8.138885 8.185040 9.473529 10.602757 10.574514 40 H 5.903052 6.145371 7.489153 8.493087 8.325123 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409882 3.868970 3.377846 2.162528 1.083423 44 H 2.748606 3.987471 4.922258 4.980830 4.053183 45 H 3.461193 4.469660 5.690331 6.120465 5.429152 46 H 3.332285 3.678784 4.772498 5.478551 5.250806 47 H 4.011282 4.743907 5.668832 5.992898 5.429106 48 H 2.669410 3.206006 3.958350 4.274006 3.879737 31 32 33 34 35 31 C 0.000000 32 H 6.416087 0.000000 33 H 2.987648 4.161772 0.000000 34 H 4.435531 4.999031 4.917457 0.000000 35 H 2.822272 7.126007 4.727884 3.497598 0.000000 36 H 7.843317 8.811900 8.542868 5.245358 5.211418 37 H 9.099626 8.383393 9.217258 5.628662 6.805512 38 H 10.991858 9.103715 10.832877 7.004690 8.928716 39 H 9.428033 7.388002 9.449276 5.000137 8.073212 40 H 7.128105 6.501642 7.550362 2.758971 5.623687 41 H 3.366856 5.163947 4.095460 3.167658 4.521623 42 H 3.386797 7.822910 4.648095 6.929937 6.061542 43 H 2.135387 7.906626 3.970829 6.557121 4.570440 44 H 2.817162 5.159674 2.705688 3.630500 2.567503 45 H 4.112126 4.598769 3.800792 2.535804 3.068467 46 H 4.260248 7.381377 6.168644 2.655979 3.061223 47 H 4.435387 8.581577 6.759697 3.899543 2.514265 48 H 3.079907 7.835957 5.637708 3.749959 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458309 0.000000 39 H 6.290730 4.956590 4.301981 0.000000 40 H 4.746275 4.297258 4.956164 2.472959 0.000000 41 H 8.222494 8.794615 10.072387 7.344517 5.464465 42 H 11.094240 12.212397 13.882506 11.581767 9.514901 43 H 9.715177 11.120626 13.085394 11.535280 9.242363 44 H 5.988248 7.000963 8.947604 8.244586 6.076733 45 H 4.832427 5.444043 7.240935 6.600399 4.560025 46 H 5.819326 6.901134 8.477556 6.381368 4.040946 47 H 5.394054 7.007693 8.907842 7.553421 5.155233 48 H 6.714875 8.126442 9.937844 8.087044 5.700793 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469885 5.977609 4.533261 0.000000 45 H 4.538866 7.175543 6.084909 1.772509 0.000000 46 H 3.518079 6.438914 6.085534 4.761997 4.407702 47 H 4.912431 6.912926 6.010014 4.911744 4.850902 48 H 3.563393 5.175704 4.578534 4.426063 4.754462 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729799 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5402119320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4977583450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000009 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3672 3671. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000223 0.000002153 0.000002077 2 9 0.000000898 0.000001265 0.000001004 3 9 0.000000414 -0.000000545 -0.000001181 4 8 0.000001276 0.000000519 -0.000000347 5 7 0.000001104 0.000000481 -0.000000618 6 7 0.000001383 -0.000001498 0.000000685 7 7 0.000002869 0.000000869 -0.000000139 8 7 0.000000817 -0.000000964 0.000000582 9 7 0.000001067 -0.000003278 -0.000000648 10 6 0.000001153 -0.000002035 -0.000000154 11 6 0.000000041 -0.000002007 0.000000065 12 6 0.000000996 -0.000000545 0.000000407 13 6 -0.000000912 0.000001731 0.000000559 14 6 -0.000001567 0.000000373 -0.000001272 15 6 -0.000001405 0.000001285 0.000000224 16 6 0.000000311 0.000001034 0.000000246 17 6 0.000000432 -0.000000530 -0.000000490 18 6 0.000000046 0.000001648 0.000000554 19 6 -0.000002182 -0.000001745 -0.000003448 20 6 -0.000000960 -0.000000586 -0.000000369 21 6 -0.000000548 0.000000436 -0.000001475 22 6 0.000001144 -0.000001992 0.000000856 23 6 0.000000044 -0.000001719 0.000000239 24 6 0.000000782 -0.000001991 -0.000001769 25 6 -0.000001372 -0.000000922 -0.000001083 26 6 -0.000000954 0.000000976 0.000000661 27 6 -0.000000608 0.000000535 -0.000000298 28 6 -0.000002102 0.000000974 0.000001041 29 6 -0.000001011 0.000000955 0.000000700 30 6 -0.000000018 0.000001435 0.000000118 31 6 -0.000000247 0.000000951 0.000001513 32 1 0.000001550 -0.000001844 -0.000000290 33 1 0.000001238 0.000000533 0.000000861 34 1 -0.000000791 -0.000001157 0.000000653 35 1 0.000000349 0.000001567 0.000000721 36 1 0.000000179 0.000000583 0.000000650 37 1 0.000000654 -0.000000546 -0.000000175 38 1 0.000000360 -0.000001263 -0.000000948 39 1 -0.000001099 -0.000001731 -0.000001547 40 1 -0.000000764 -0.000000754 -0.000000839 41 1 -0.000000597 -0.000000353 -0.000000511 42 1 -0.000000524 0.000001344 0.000000300 43 1 0.000000268 0.000001914 0.000001242 44 1 0.000001818 0.000000801 0.000000888 45 1 0.000000680 -0.000000066 -0.000000158 46 1 -0.000001248 0.000000273 -0.000000229 47 1 -0.000001317 0.000001874 0.000000401 48 1 -0.000001426 0.000001561 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001142 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 0.000001766 RMS 0.000000410 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.23D-10 DEPred=-1.12D-11 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00240 0.00303 0.00422 0.00533 Eigenvalues --- 0.00617 0.00790 0.00958 0.01046 0.01464 Eigenvalues --- 0.01580 0.01692 0.01786 0.01866 0.01903 Eigenvalues --- 0.02045 0.02104 0.02133 0.02149 0.02163 Eigenvalues --- 0.02184 0.02200 0.02234 0.02249 0.02292 Eigenvalues --- 0.02314 0.02365 0.02492 0.02539 0.02590 Eigenvalues --- 0.02820 0.03394 0.03867 0.04114 0.04538 Eigenvalues --- 0.04792 0.04910 0.05240 0.05417 0.05496 Eigenvalues --- 0.05574 0.05778 0.05934 0.06347 0.07050 Eigenvalues --- 0.07244 0.07881 0.08140 0.08298 0.10792 Eigenvalues --- 0.11826 0.12910 0.14008 0.14306 0.14449 Eigenvalues --- 0.14868 0.15153 0.15386 0.15614 0.15690 Eigenvalues --- 0.15779 0.15923 0.16057 0.16150 0.16522 Eigenvalues --- 0.17099 0.17716 0.18204 0.18717 0.19897 Eigenvalues --- 0.21039 0.21490 0.21920 0.22030 0.22274 Eigenvalues --- 0.22869 0.22931 0.23576 0.24022 0.24410 Eigenvalues --- 0.24821 0.24995 0.25578 0.26199 0.26804 Eigenvalues --- 0.27250 0.28267 0.29179 0.29674 0.30358 Eigenvalues --- 0.31173 0.32751 0.33503 0.33548 0.34008 Eigenvalues --- 0.34260 0.34463 0.34848 0.35022 0.35254 Eigenvalues --- 0.35443 0.35479 0.35573 0.35624 0.35720 Eigenvalues --- 0.35731 0.36327 0.36469 0.36617 0.36881 Eigenvalues --- 0.37544 0.38128 0.38637 0.39751 0.40270 Eigenvalues --- 0.41795 0.42449 0.42591 0.43593 0.44152 Eigenvalues --- 0.45064 0.45887 0.46008 0.46740 0.47503 Eigenvalues --- 0.47757 0.48218 0.49296 0.49608 0.50404 Eigenvalues --- 0.51194 0.51562 0.52784 0.54456 0.58880 Eigenvalues --- 0.60352 0.63625 1.28154 Eigenvalue 1 is 1.92D-07 Eigenvector: D81 D82 D13 D83 D84 1 -0.26553 -0.23706 0.23509 -0.21912 -0.19066 D18 D19 D97 D71 D12 1 -0.18586 -0.17956 0.16319 -0.14718 0.14505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-8.21652969D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01811 0.30546 -0.00253 -0.08456 0.76351 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00001 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 -0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 -0.00001 -3.14071 D114 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 -0.00001 -0.00102 D116 3.13971 0.00000 -0.00001 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00001 0.00000 3.14122 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00001 -0.00001 0.00000 -0.00869 D124 -3.13976 0.00000 0.00001 -0.00001 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.479919D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992085 7.926240 6.673697 2 9 0 -2.014835 10.809365 2.836350 3 9 0 2.403550 9.481208 -0.007313 4 8 0 1.073328 8.394749 4.462055 5 7 0 1.118727 11.163846 5.087788 6 7 0 2.143234 10.900699 5.930133 7 7 0 2.713883 12.533250 4.472626 8 7 0 -0.509829 7.358283 6.485083 9 7 0 3.787380 4.284560 11.983357 10 6 0 3.070913 11.746391 5.522149 11 6 0 1.479624 12.132319 4.227387 12 6 0 -0.105591 10.394872 5.142200 13 6 0 -0.065292 9.168655 4.189086 14 6 0 -1.364267 8.316391 4.369074 15 6 0 -1.369596 7.100456 3.431420 16 6 0 -1.497264 7.857340 5.797631 17 6 0 -2.208349 7.236634 8.038631 18 6 0 -0.889745 7.008711 7.764425 19 6 0 2.997189 4.747566 11.271972 20 6 0 0.110854 6.432134 8.681623 21 6 0 -0.107473 6.402891 10.064235 22 6 0 0.833227 5.848447 10.917200 23 6 0 2.017864 5.319954 10.391901 24 6 0 2.251832 5.352202 9.013043 25 6 0 1.301851 5.905463 8.168711 26 6 0 0.057830 9.654020 2.747344 27 6 0 1.183260 9.331007 1.991464 28 6 0 1.306133 9.807505 0.696392 29 6 0 0.343031 10.607125 0.103583 30 6 0 -0.785391 10.935804 0.846433 31 6 0 -0.906451 10.458281 2.140031 32 1 0 4.037434 11.802023 6.002456 33 1 0 0.820416 12.508997 3.458575 34 1 0 0.916331 7.957460 5.317654 35 1 0 -2.220431 8.952049 4.132486 36 1 0 -2.756591 7.023065 8.943977 37 1 0 -1.010510 6.831410 10.484954 38 1 0 0.658948 5.831169 11.986854 39 1 0 3.171036 4.943564 8.609183 40 1 0 1.477152 5.927204 7.099635 41 1 0 1.959030 8.713489 2.423644 42 1 0 0.474320 10.962647 -0.911114 43 1 0 -1.570795 11.558079 0.434463 44 1 0 -0.944901 11.045783 4.894979 45 1 0 -0.214869 10.059266 6.173892 46 1 0 -0.487687 6.482567 3.612520 47 1 0 -2.263810 6.495546 3.598428 48 1 0 -1.361975 7.422321 2.387661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898230 0.000000 3 F 8.727353 5.419645 0.000000 4 O 4.651714 4.243823 4.788019 0.000000 5 N 5.467721 3.874770 5.517435 2.839278 0.000000 6 N 5.980952 5.183567 6.110317 3.095114 1.352186 7 N 7.656848 5.292443 5.429652 4.451822 2.190482 8 N 2.553379 5.242925 7.426021 2.770071 4.368860 9 N 9.349624 12.645415 13.141396 8.990535 10.099265 10 C 7.258069 5.827210 6.012602 4.043223 2.083041 11 C 6.608458 3.987033 5.080818 3.766905 1.344796 12 C 4.095299 3.022244 5.800694 2.419285 1.446802 13 C 4.035221 2.884882 4.878794 1.403530 2.488042 14 C 2.848386 2.997899 5.891180 2.440626 3.845752 15 C 3.718435 3.811358 5.632893 2.950471 5.044447 16 C 1.733993 4.213255 7.179879 2.946271 4.275543 17 C 1.718384 6.313919 9.541747 4.990243 5.932951 18 C 2.539957 6.324296 8.795393 4.084165 5.335118 19 C 8.192649 11.533668 12.246715 7.961040 9.107217 20 C 3.986521 7.605651 9.489516 4.752155 6.026654 21 C 4.705032 8.677405 10.826696 6.061865 6.995376 22 C 6.079272 9.900621 11.619287 6.943357 7.894113 23 C 6.761461 10.172642 11.207517 6.746080 7.943119 24 C 6.292605 9.280981 9.921619 5.599773 7.103996 25 C 4.975590 7.967605 8.991499 4.470802 6.097230 26 C 5.263408 2.374592 3.622209 2.357378 2.980395 27 C 6.428856 3.623147 2.346652 2.644330 3.598706 28 C 7.598817 4.075779 1.343872 4.028684 4.599906 29 C 7.840698 3.615031 2.350686 4.942086 5.074834 30 C 6.919825 2.342497 3.607503 4.794217 4.654757 31 C 5.596001 1.355226 4.064709 3.683677 3.645331 32 H 8.055210 6.902142 6.646283 4.771611 3.124539 33 H 6.773023 3.363713 4.866847 4.242401 2.133718 34 H 4.137094 4.783510 5.734884 0.973611 3.220980 35 H 2.847014 2.274173 6.228896 3.356791 4.117599 36 H 2.454659 7.224221 10.620504 6.052885 6.858159 37 H 4.432942 8.679512 11.347462 6.562144 7.241067 38 H 6.778569 10.754686 12.658059 7.960293 8.731893 39 H 7.115232 9.727614 9.768482 5.788759 7.436672 40 H 4.914433 7.362409 7.999867 3.634375 5.621247 41 H 6.572386 4.511610 2.587767 2.245258 3.715915 42 H 8.874970 4.501431 2.594888 5.985303 6.036768 43 H 7.357878 2.554762 4.505994 5.763639 5.389099 44 H 4.133564 2.332081 6.139420 3.359859 2.075975 45 H 3.537306 3.865451 6.737772 2.713016 2.044064 46 H 4.210346 4.653580 5.518540 2.610539 5.164432 47 H 3.469085 4.387686 6.610582 3.935647 5.954223 48 H 4.613166 3.478450 4.914681 3.343564 5.238661 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460428 6.420482 0.000000 9 N 9.116909 11.207335 7.625274 0.000000 10 C 1.319938 1.359455 5.744950 9.896436 0.000000 11 C 2.203771 1.320713 5.643273 11.272450 2.087475 12 C 2.435963 3.601447 3.344790 9.964566 3.472916 13 C 3.302848 4.373180 2.957476 9.972368 4.272887 14 C 4.627971 5.867191 2.474981 10.038548 5.724099 15 C 5.746772 6.875620 3.182850 10.375900 6.758253 16 C 4.746874 6.430671 1.302565 8.885686 6.005735 17 C 6.066911 8.062189 2.305055 7.760436 7.385201 18 C 5.264138 7.371743 1.379584 6.862644 6.569644 19 C 8.193017 10.340611 6.483003 1.159675 9.058115 20 C 5.627552 7.855892 2.463288 5.387983 6.854601 21 C 6.510511 8.763985 3.726257 4.831173 7.699719 22 C 7.218878 9.473963 4.871043 3.508484 8.300575 23 C 7.146174 9.357024 5.080083 2.595373 8.131574 24 C 6.348381 8.508603 4.247554 3.510062 7.330954 25 C 5.538189 7.718966 2.868357 4.832878 6.652090 26 C 4.004155 4.280324 4.423046 11.315678 4.599590 27 C 4.347251 4.330511 5.191416 11.492867 4.675794 28 C 5.411825 4.865324 6.542580 12.808399 5.491963 29 C 6.105374 5.330987 7.211510 13.891270 6.172530 30 C 5.867033 5.286400 6.683484 13.754285 6.114774 31 C 4.884791 4.780513 5.352268 12.531478 5.377488 32 H 2.098955 2.151014 6.376312 9.609680 1.080719 33 H 3.231883 2.148046 6.120389 12.211312 3.147164 34 H 3.247010 4.988297 1.937999 8.134170 4.363489 35 H 5.105912 6.106402 3.316769 10.932311 6.143113 36 H 6.937405 8.959978 3.347607 7.717565 8.244909 37 H 6.873981 9.084612 4.065372 5.634838 8.089777 38 H 8.036611 10.276394 5.828173 3.489856 9.088445 39 H 6.612196 8.655831 4.887887 3.492738 7.471161 40 H 5.152383 7.215991 2.524630 5.646784 6.236303 41 H 4.136820 4.399853 4.942382 10.693287 4.476105 42 H 7.042142 6.038798 8.286357 14.894314 6.981649 43 H 6.665474 5.967929 7.441367 14.662574 6.889519 44 H 3.260241 3.972107 4.039229 10.879050 4.124434 45 H 2.515567 4.194340 2.734803 9.116749 3.750670 46 H 5.640298 6.899318 3.003163 9.652893 6.634618 47 H 6.653138 7.873723 3.486193 10.574138 7.728606 48 H 6.077393 6.861580 4.185584 11.333083 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342385 1.553595 0.000000 14 C 4.761207 2.549916 1.563997 0.000000 15 C 5.837059 3.921435 2.559827 1.535488 0.000000 16 C 5.440861 2.967391 2.521410 1.506384 2.487595 17 C 7.217649 4.773403 4.810862 3.917142 4.684917 18 C 6.661523 4.353969 4.257714 3.669279 4.360460 19 C 10.318127 8.893448 8.893373 8.911163 9.277885 20 C 7.362463 5.317675 5.263313 4.931987 5.495728 21 C 8.331507 6.337377 6.493736 6.138068 6.787768 22 C 9.201003 7.409587 7.556364 7.334691 7.902965 23 C 9.203219 7.604158 7.591242 7.529403 7.943134 24 C 8.334794 6.780073 6.573046 6.590072 6.879364 25 C 7.371524 5.594234 5.324933 5.230488 5.568354 26 C 3.217761 2.512151 1.526223 2.538034 3.004363 27 C 3.596461 3.566522 2.532742 3.629376 3.683192 28 C 4.231168 4.701401 3.806291 4.779440 4.687005 29 C 4.541345 5.063000 4.350547 5.133881 5.128773 30 C 4.241791 4.382733 3.848985 4.427800 4.661904 31 C 3.585082 3.107799 2.563066 3.125047 3.627282 32 H 3.130872 4.459235 5.201471 6.632944 7.612551 33 H 1.080515 2.856852 3.532140 4.814540 5.835170 34 H 4.351485 2.648790 1.924641 2.495950 3.085093 35 H 4.879911 2.752055 2.166736 1.092268 2.154951 36 H 8.142248 5.731526 5.869892 4.953887 5.684895 37 H 8.570738 6.485535 6.781896 6.303516 7.067791 38 H 10.029323 8.262034 8.512845 8.264400 8.883779 39 H 8.587153 7.243826 6.918270 7.065654 7.216561 40 H 6.837636 5.128030 4.621410 4.608454 4.789186 41 H 3.895089 3.805293 2.724305 3.871264 3.833697 42 H 5.364975 6.107476 5.433381 6.185746 6.097060 43 H 4.901131 5.065833 4.698200 5.102191 5.375187 44 H 2.739445 1.090525 2.189887 2.811054 4.229418 45 H 3.310247 1.090396 2.180600 2.759728 4.196321 46 H 6.013989 4.218062 2.779553 2.168797 1.091947 47 H 6.795741 4.716554 3.511107 2.172222 1.092441 48 H 5.800289 4.242881 2.824216 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226551 1.365963 0.000000 19 C 7.735581 6.614195 5.702975 0.000000 20 C 3.596480 2.537589 1.474751 4.228310 0.000000 21 C 4.717081 3.035108 2.503616 3.719900 1.400049 22 C 5.973008 4.411848 3.775557 2.453678 2.420809 23 C 6.316785 5.203116 4.267285 1.435698 2.792612 24 C 5.538078 4.939005 3.764648 2.454364 2.420719 25 C 4.155344 3.756387 2.486704 3.720904 1.399620 26 C 3.866604 6.243159 5.750361 10.265593 6.752705 27 C 4.883012 7.242765 6.558772 10.508382 7.369651 28 C 6.138796 8.536360 7.912788 11.845064 8.751328 29 C 6.585604 8.990814 8.553176 12.888440 9.542915 30 C 5.873505 8.211965 7.955599 12.700160 9.081658 31 C 4.526808 6.845979 6.598001 11.456134 7.748367 32 H 6.799659 7.999912 7.096299 8.866525 7.171589 33 H 5.699187 7.612368 7.191532 11.226189 8.044375 34 H 2.462893 4.205584 3.185706 7.077238 3.780437 35 H 2.119921 4.266235 4.328772 9.791501 5.699080 36 H 3.490188 1.079737 2.208317 6.610858 2.939434 37 H 4.822910 2.753820 2.728974 4.585134 2.160759 38 H 6.860110 5.077912 4.649082 2.674438 3.403839 39 H 6.179638 5.875498 4.633399 2.675646 3.403792 40 H 3.777272 4.022342 2.685852 4.594611 2.150444 41 H 4.905379 7.146763 6.288539 9.751883 6.912499 42 H 7.650969 10.058719 9.631161 13.907540 10.615002 43 H 6.516475 8.769535 8.653839 13.590481 9.854893 44 H 3.359472 5.097888 4.953252 9.791509 6.061275 45 H 2.575769 3.926635 3.505871 8.032552 4.421640 46 H 2.771995 4.808300 4.204378 8.591961 5.104567 47 H 2.697882 4.501965 4.416664 9.466616 5.610875 48 H 3.440267 5.717017 5.413286 10.251224 6.539392 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788417 2.425801 1.398939 0.000000 25 C 2.413844 2.788737 2.407919 1.386167 0.000000 26 C 8.008374 9.046003 9.003617 7.910642 6.707494 27 C 8.683863 9.587466 9.346254 8.140965 7.064474 28 C 10.067083 10.970993 10.707361 9.482128 8.429798 29 C 10.820957 11.824534 11.687974 10.518375 9.384628 30 C 10.294403 11.398310 11.424184 10.348664 9.125604 31 C 8.937425 10.065572 10.151226 9.126066 7.870815 32 H 7.926470 8.358631 8.084746 7.338406 6.851678 33 H 9.043243 9.999708 10.059186 9.171738 8.125504 34 H 5.098519 5.984125 5.823899 4.714534 3.533814 35 H 6.793264 8.061607 8.386628 7.535242 6.162732 36 H 2.942350 4.261470 5.271859 5.280232 4.280307 37 H 1.084486 2.133639 3.385883 3.872654 3.401379 38 H 2.147261 1.083896 2.156819 3.407380 3.872604 39 H 3.872393 3.407507 2.156284 1.083985 2.147817 40 H 3.395020 3.872291 3.391185 2.142869 1.083570 41 H 8.245479 9.034179 8.660985 7.402984 6.428272 42 H 11.899081 12.891581 12.727162 11.538004 10.426079 43 H 11.020426 12.176494 12.285897 11.256884 10.001138 44 H 6.998495 8.151146 8.472264 7.719742 6.495237 45 H 5.339979 6.428722 6.725903 6.025101 4.851167 46 H 6.463400 7.450186 7.320482 6.160222 4.928932 47 H 6.816526 7.973380 8.115789 7.142571 5.826630 48 H 7.844922 8.947011 8.939302 7.825642 6.543497 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405872 1.385410 0.000000 29 C 2.824751 2.428694 1.385056 0.000000 30 C 2.442838 2.786047 2.381186 1.390393 0.000000 31 C 1.394813 2.379014 2.720869 2.393842 1.384225 32 H 5.571976 5.508201 6.292250 7.062088 7.112985 33 H 3.039454 3.519046 3.894051 3.885998 3.446279 34 H 3.197160 3.608520 4.993062 5.876728 5.635442 35 H 2.757147 4.038898 4.997520 5.053976 4.097898 36 H 7.296653 8.317840 9.606326 10.030239 9.206811 37 H 8.305365 9.121403 10.489992 11.129284 10.478445 38 H 10.017189 10.603376 11.987687 12.810999 12.339060 39 H 8.138894 8.185054 9.473544 10.602771 10.574523 40 H 5.903056 6.145377 7.489160 8.493093 8.325125 41 H 2.145679 1.081631 2.146286 3.402938 3.867573 42 H 3.907721 3.404380 2.147170 1.083163 2.162537 43 H 3.409880 3.868969 3.377844 2.162528 1.083423 44 H 2.748601 3.987471 4.922257 4.980829 4.053179 45 H 3.461188 4.469657 5.690329 6.120462 5.429147 46 H 3.332301 3.678790 4.772505 5.478568 5.250827 47 H 4.011274 4.743888 5.668808 5.992883 5.429097 48 H 2.669400 3.205975 3.958320 4.273995 3.879742 31 32 33 34 35 31 C 0.000000 32 H 6.416071 0.000000 33 H 2.987652 4.161772 0.000000 34 H 4.435530 4.999090 4.917505 0.000000 35 H 2.822261 7.126010 4.727874 3.497586 0.000000 36 H 7.843303 8.811911 8.542837 5.245348 5.211419 37 H 9.099602 8.383408 9.217228 5.628650 6.805503 38 H 10.991841 9.103752 10.832867 7.004684 8.928707 39 H 9.428039 7.388107 9.449335 5.000142 8.073207 40 H 7.128106 6.501719 7.550405 2.758971 5.623680 41 H 3.366855 5.163981 4.095535 3.167664 4.521609 42 H 3.386798 7.822901 4.648135 6.929940 6.061526 43 H 2.135386 7.906598 3.970818 6.557119 4.570427 44 H 2.817157 5.159658 2.705660 3.630506 2.567507 45 H 4.112121 4.598769 3.800782 2.535813 3.068476 46 H 4.260269 7.381404 6.168686 2.655948 3.061227 47 H 4.435382 8.581592 6.759704 3.899517 2.514260 48 H 3.079915 7.835952 5.637726 3.749921 2.474152 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727116 2.458308 0.000000 39 H 6.290721 4.956592 4.301987 0.000000 40 H 4.746271 4.297259 4.956166 2.472958 0.000000 41 H 8.222491 8.794607 10.072387 7.344534 5.464475 42 H 11.094229 12.212379 13.882497 11.581782 9.514907 43 H 9.715158 11.120598 13.085374 11.535286 9.242362 44 H 5.988227 7.000934 8.947582 8.244593 6.076734 45 H 4.832415 5.444020 7.240918 6.600409 4.560030 46 H 5.819321 6.901115 8.477533 6.381334 4.040915 47 H 5.394071 7.007696 8.907839 7.553401 5.155217 48 H 6.714882 8.126429 9.937826 8.087011 5.700764 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519447 0.000000 44 H 4.469889 5.977609 4.533254 0.000000 45 H 4.538867 7.175541 6.084902 1.772507 0.000000 46 H 3.518076 6.438931 6.085556 4.762004 4.407702 47 H 4.912410 6.912910 6.010008 4.911743 4.850904 48 H 3.563352 5.175694 4.578546 4.426067 4.754458 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729797 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5402366700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4977831094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000037 0.000006 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2406 73. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000780 0.000001148 -0.000000198 2 9 0.000000177 0.000001246 0.000001598 3 9 -0.000001294 0.000000148 -0.000000088 4 8 -0.000000362 0.000000482 -0.000000407 5 7 0.000001139 0.000000377 -0.000000094 6 7 0.000001983 -0.000000842 0.000000189 7 7 -0.000000342 -0.000001124 -0.000001053 8 7 -0.000001591 0.000000020 0.000000466 9 7 -0.000000615 -0.000002504 -0.000001996 10 6 0.000002383 -0.000001574 0.000001483 11 6 0.000002849 0.000000325 -0.000000286 12 6 -0.000001258 0.000000035 -0.000000165 13 6 0.000000907 -0.000000348 -0.000001010 14 6 -0.000000878 0.000000448 0.000000842 15 6 -0.000001498 0.000000804 0.000000048 16 6 -0.000000062 0.000001874 0.000000093 17 6 0.000000591 0.000000745 0.000001494 18 6 0.000000311 0.000000634 -0.000000122 19 6 0.000000277 -0.000003143 -0.000000015 20 6 0.000000735 -0.000000928 -0.000000550 21 6 0.000000212 -0.000000539 -0.000001083 22 6 0.000000980 -0.000002490 -0.000000359 23 6 0.000000255 -0.000001158 -0.000003243 24 6 -0.000000568 -0.000000755 0.000000330 25 6 -0.000001675 -0.000000996 -0.000000128 26 6 0.000000217 0.000000403 0.000001023 27 6 -0.000000119 0.000000367 -0.000000785 28 6 -0.000000132 0.000000459 -0.000000102 29 6 -0.000000803 0.000000484 0.000000523 30 6 -0.000000089 0.000001646 -0.000000200 31 6 -0.000000491 0.000001694 0.000001173 32 1 0.000001854 -0.000001949 -0.000000641 33 1 0.000001596 -0.000000024 0.000001314 34 1 -0.000000074 -0.000000415 0.000000028 35 1 -0.000000537 0.000001778 0.000000335 36 1 0.000000039 0.000000601 0.000000338 37 1 0.000000399 -0.000000341 0.000000060 38 1 0.000000745 -0.000001342 -0.000000416 39 1 -0.000001084 -0.000001940 -0.000001353 40 1 -0.000001130 -0.000001102 -0.000001140 41 1 -0.000000918 -0.000000170 -0.000000419 42 1 -0.000000575 0.000001235 0.000000580 43 1 0.000000298 0.000001973 0.000001163 44 1 0.000000831 0.000000739 0.000001071 45 1 0.000000844 -0.000000192 0.000001207 46 1 -0.000001415 0.000000866 -0.000000135 47 1 -0.000001453 0.000001833 0.000000381 48 1 -0.000001439 0.000001515 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000001079 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 0.000001653 RMS 0.000000372 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 2.32D-11 DEPred=-1.48D-10 R=-1.57D-01 Trust test=-1.57D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00003 0.00239 0.00411 0.00508 0.00572 Eigenvalues --- 0.00742 0.00863 0.00984 0.01104 0.01495 Eigenvalues --- 0.01604 0.01762 0.01838 0.01911 0.01985 Eigenvalues --- 0.02049 0.02093 0.02139 0.02161 0.02180 Eigenvalues --- 0.02209 0.02227 0.02240 0.02250 0.02294 Eigenvalues --- 0.02322 0.02346 0.02451 0.02557 0.02688 Eigenvalues --- 0.02750 0.03466 0.03721 0.04149 0.04642 Eigenvalues --- 0.04906 0.04980 0.05316 0.05440 0.05557 Eigenvalues --- 0.05597 0.05679 0.06241 0.06630 0.07345 Eigenvalues --- 0.07470 0.08111 0.08332 0.08531 0.11328 Eigenvalues --- 0.11671 0.13607 0.14032 0.14375 0.14882 Eigenvalues --- 0.14969 0.15252 0.15554 0.15627 0.15738 Eigenvalues --- 0.15915 0.15995 0.16074 0.16204 0.17143 Eigenvalues --- 0.17869 0.18127 0.18770 0.18874 0.19780 Eigenvalues --- 0.21004 0.21169 0.21880 0.22008 0.22089 Eigenvalues --- 0.22847 0.23079 0.23600 0.24086 0.24626 Eigenvalues --- 0.24891 0.25092 0.25511 0.26420 0.27100 Eigenvalues --- 0.27330 0.28775 0.29476 0.29772 0.30524 Eigenvalues --- 0.31988 0.32694 0.33199 0.33830 0.34150 Eigenvalues --- 0.34256 0.34480 0.34820 0.35074 0.35270 Eigenvalues --- 0.35356 0.35531 0.35551 0.35643 0.35682 Eigenvalues --- 0.35755 0.36010 0.36510 0.36677 0.37101 Eigenvalues --- 0.37399 0.38391 0.39221 0.39437 0.40370 Eigenvalues --- 0.41108 0.42515 0.42886 0.43500 0.44208 Eigenvalues --- 0.44961 0.45869 0.46471 0.47194 0.47782 Eigenvalues --- 0.48140 0.48425 0.49384 0.49777 0.50618 Eigenvalues --- 0.51184 0.51316 0.52916 0.54431 0.59108 Eigenvalues --- 0.60340 0.63966 1.28914 Eigenvalue 1 is 3.12D-05 Eigenvector: D64 D66 D63 D65 D68 1 -0.32243 -0.28999 -0.27718 -0.24474 -0.22621 D93 D74 D73 D67 D94 1 -0.21487 0.19835 0.19702 -0.18096 -0.17779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-7.08285135D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08364 0.05623 0.73938 0.07917 0.04158 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91554 0.00000 -0.00001 0.00000 -0.00001 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 -0.00001 0.00000 -0.00001 2.09193 A58 2.09359 0.00000 0.00001 0.00000 0.00001 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14094 0.00000 0.00000 0.00000 -0.00001 3.14093 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11232 0.00000 0.00001 0.00000 0.00001 -3.11231 D5 1.24832 0.00000 -0.00001 0.00000 -0.00001 1.24831 D6 -0.86633 0.00000 0.00000 0.00001 0.00000 -0.86633 D7 -2.96653 0.00000 -0.00001 0.00000 -0.00001 -2.96653 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08554 0.00000 -0.00001 0.00000 -0.00001 3.08553 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D12 -3.08010 0.00000 0.00001 0.00000 0.00001 -3.08009 D13 0.06783 0.00000 0.00002 0.00000 0.00001 0.06785 D14 -1.59133 0.00000 0.00000 0.00000 0.00001 -1.59132 D15 2.55001 0.00000 0.00000 0.00000 0.00000 2.55001 D16 0.50559 0.00000 0.00000 0.00000 0.00000 0.50560 D17 1.47519 0.00000 -0.00001 0.00000 0.00000 1.47519 D18 -0.66665 0.00000 -0.00001 0.00000 -0.00001 -0.66666 D19 -2.71107 0.00000 -0.00001 0.00000 -0.00001 -2.71107 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13201 0.00000 0.00000 0.00000 0.00001 3.13202 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13579 0.00000 -0.00001 0.00000 -0.00001 -3.13579 D24 0.00477 0.00000 0.00000 0.00000 0.00000 0.00477 D25 3.13972 0.00000 -0.00001 0.00000 -0.00001 3.13972 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D28 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D29 -3.13695 0.00000 0.00000 0.00000 0.00000 -3.13696 D30 0.94369 0.00000 0.00000 0.00000 0.00000 0.94369 D31 3.06664 0.00000 0.00000 0.00000 0.00000 3.06664 D32 -1.10040 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-1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13224 0.00000 0.00000 -0.00001 -0.00001 -2.13225 D53 1.04243 0.00000 0.00000 0.00000 -0.00001 1.04242 D54 1.00526 0.00000 0.00000 0.00000 0.00000 1.00525 D55 3.10226 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13325 0.00000 0.00000 0.00000 0.00000 -1.13325 D58 0.96375 0.00000 0.00000 0.00000 0.00000 0.96374 D59 3.05516 0.00000 0.00000 0.00000 0.00000 3.05516 D60 3.08316 0.00000 -0.00001 0.00000 -0.00001 3.08315 D61 -1.10303 0.00000 0.00000 0.00000 -0.00001 -1.10304 D62 0.98838 0.00000 -0.00001 0.00000 -0.00001 0.98837 D63 2.36829 0.00000 0.00001 -0.00001 0.00000 2.36829 D64 -0.78807 0.00000 0.00000 -0.00001 -0.00001 -0.78808 D65 -1.76650 0.00000 0.00001 -0.00001 0.00000 -1.76651 D66 1.36032 0.00000 0.00000 -0.00001 -0.00001 1.36031 D67 0.30830 0.00000 0.00001 -0.00001 0.00000 0.30830 D68 -2.84807 0.00000 0.00000 -0.00001 -0.00001 -2.84807 D69 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13813 0.00000 0.00000 0.00000 0.00001 3.13813 D71 3.10379 0.00000 -0.00001 0.00000 -0.00001 3.10378 D72 -0.02665 0.00000 -0.00001 0.00000 -0.00001 -0.02666 D73 2.83220 0.00000 -0.00001 0.00001 0.00001 2.83221 D74 -0.30761 0.00000 0.00000 0.00001 0.00001 -0.30760 D75 -0.32106 0.00000 -0.00001 0.00001 0.00000 -0.32105 D76 2.82233 0.00000 0.00000 0.00001 0.00001 2.82233 D77 3.13160 0.00000 0.00001 0.00000 0.00001 3.13161 D78 -0.02915 0.00000 0.00001 0.00000 0.00001 -0.02914 D79 -0.01177 0.00000 0.00001 0.00000 0.00001 -0.01177 D80 3.11066 0.00000 0.00001 0.00000 0.00001 3.11067 D81 -3.13522 0.00000 -0.00002 0.00000 -0.00002 -3.13523 D82 0.00040 0.00000 -0.00002 0.00000 -0.00002 0.00039 D83 0.00813 0.00000 -0.00001 0.00000 -0.00002 0.00811 D84 -3.13944 0.00000 -0.00001 0.00000 -0.00001 -3.13945 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11542 0.00000 0.00001 0.00000 0.00001 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 -0.00001 0.00000 -0.00001 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00004 D98 -3.13565 0.00000 0.00001 0.00000 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13976 0.00000 0.00001 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.133361D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992082 7.926257 6.673700 2 9 0 -2.014834 10.809356 2.836351 3 9 0 2.403563 9.481221 -0.007307 4 8 0 1.073329 8.394748 4.462054 5 7 0 1.118721 11.163844 5.087790 6 7 0 2.143232 10.900693 5.930130 7 7 0 2.713877 12.533245 4.472622 8 7 0 -0.509834 7.358282 6.485083 9 7 0 3.787384 4.284579 11.983368 10 6 0 3.070911 11.746385 5.522146 11 6 0 1.479619 12.132316 4.227387 12 6 0 -0.105598 10.394867 5.142199 13 6 0 -0.065291 9.168650 4.189082 14 6 0 -1.364269 8.316388 4.369071 15 6 0 -1.369603 7.100451 3.431421 16 6 0 -1.497265 7.857346 5.797631 17 6 0 -2.208349 7.236651 8.038637 18 6 0 -0.889747 7.008717 7.764428 19 6 0 2.997197 4.747576 11.271973 20 6 0 0.110850 6.432130 8.681623 21 6 0 -0.107472 6.402883 10.064236 22 6 0 0.833232 5.848440 10.917197 23 6 0 2.017872 5.319959 10.391896 24 6 0 2.251834 5.352207 9.013039 25 6 0 1.301844 5.905457 8.168708 26 6 0 0.057835 9.654018 2.747343 27 6 0 1.183269 9.331012 1.991465 28 6 0 1.306143 9.807513 0.696395 29 6 0 0.343037 10.607127 0.103585 30 6 0 -0.785387 10.935804 0.846433 31 6 0 -0.906448 10.458279 2.140031 32 1 0 4.037437 11.802011 6.002444 33 1 0 0.820407 12.508999 3.458582 34 1 0 0.916336 7.957459 5.317654 35 1 0 -2.220430 8.952049 4.132480 36 1 0 -2.756596 7.023083 8.943981 37 1 0 -1.010511 6.831398 10.484958 38 1 0 0.658958 5.831159 11.986852 39 1 0 3.171036 4.943571 8.609174 40 1 0 1.477135 5.927189 7.099630 41 1 0 1.959038 8.713496 2.423646 42 1 0 0.474329 10.962654 -0.911110 43 1 0 -1.570788 11.558082 0.434462 44 1 0 -0.944910 11.045776 4.894983 45 1 0 -0.214874 10.059257 6.173892 46 1 0 -0.487693 6.482562 3.612518 47 1 0 -2.263818 6.495544 3.598435 48 1 0 -1.361986 7.422315 2.387662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898215 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651713 4.243818 4.788020 0.000000 5 N 5.467703 3.874765 5.517432 2.839278 0.000000 6 N 5.980938 5.183563 6.110306 3.095109 1.352187 7 N 7.656830 5.292436 5.429633 4.451816 2.190482 8 N 2.553376 5.242917 7.426028 2.770075 4.368859 9 N 9.349629 12.645409 13.141398 8.990536 10.099260 10 C 7.258053 5.827205 6.012584 4.043216 2.083042 11 C 6.608440 3.987030 5.080809 3.766902 1.344796 12 C 4.095280 3.022237 5.800695 2.419285 1.446805 13 C 4.035216 2.884877 4.878793 1.403529 2.488043 14 C 2.848384 2.997891 5.891187 2.440629 3.845751 15 C 3.718437 3.811353 5.632912 2.950479 5.044450 16 C 1.733991 4.213243 7.179884 2.946273 4.275534 17 C 1.718385 6.313909 9.541753 4.990245 5.932937 18 C 2.539957 6.324287 8.795398 4.084167 5.335112 19 C 8.192655 11.533661 12.246712 7.961038 9.107211 20 C 3.986523 7.605646 9.489521 4.752158 6.026654 21 C 4.705037 8.677404 10.826700 6.061869 6.995378 22 C 6.079278 9.900618 11.619288 6.943357 7.894113 23 C 6.761466 10.172633 11.207510 6.746074 7.943111 24 C 6.292606 9.280969 9.921614 5.599767 7.103988 25 C 4.975589 7.967597 8.991502 4.470802 6.097231 26 C 5.263405 2.374592 3.622209 2.357376 2.980393 27 C 6.428858 3.623147 2.346651 2.644331 3.598704 28 C 7.598818 4.075782 1.343872 4.028684 4.599904 29 C 7.840695 3.615033 2.350686 4.942084 5.074832 30 C 6.919821 2.342500 3.607504 4.794216 4.654754 31 C 5.595995 1.355226 4.064711 3.683676 3.645327 32 H 8.055196 6.902136 6.646256 4.771601 3.124540 33 H 6.773004 3.363711 4.866848 4.242403 2.133717 34 H 4.137096 4.783506 5.734885 0.973612 3.220979 35 H 2.847015 2.274161 6.228898 3.356792 4.117595 36 H 2.454659 7.224210 10.620510 6.052888 6.858148 37 H 4.432948 8.679516 11.347471 6.562151 7.241074 38 H 6.778578 10.754686 12.658059 7.960294 8.731894 39 H 7.115230 9.727598 9.768471 5.788748 7.436662 40 H 4.914427 7.362401 7.999874 3.634380 5.621256 41 H 6.572389 4.511609 2.587768 2.245258 3.715912 42 H 8.874968 4.501433 2.594888 5.985301 6.036764 43 H 7.357874 2.554768 4.505993 5.763639 5.389095 44 H 4.133540 2.332080 6.139426 3.359861 2.075978 45 H 3.537284 3.865447 6.737772 2.713015 2.044067 46 H 4.210351 4.653573 5.518556 2.610547 5.164436 47 H 3.469086 4.387680 6.610604 3.935653 5.954223 48 H 4.613165 3.478444 4.914706 3.343574 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460427 6.420479 0.000000 9 N 9.116901 11.207328 7.625278 0.000000 10 C 1.319937 1.359457 5.744948 9.896427 0.000000 11 C 2.203772 1.320711 5.643272 11.272444 2.087475 12 C 2.435966 3.601449 3.344786 9.964563 3.472920 13 C 3.302847 4.373176 2.957478 9.972369 4.272884 14 C 4.627969 5.867186 2.474982 10.038552 5.724096 15 C 5.746773 6.875621 3.182850 10.375907 6.758254 16 C 4.746866 6.430661 1.302565 8.885691 6.005726 17 C 6.066899 8.062175 2.305054 7.760441 7.385188 18 C 5.264132 7.371736 1.379584 6.862648 6.569637 19 C 8.193008 10.340603 6.483006 1.159674 9.058105 20 C 5.627552 7.855892 2.463289 5.387986 6.854601 21 C 6.510514 8.763988 3.726260 4.831168 7.699721 22 C 7.218878 9.473964 4.871045 3.508475 8.300575 23 C 7.146164 9.357015 5.080083 2.595374 8.131562 24 C 6.348371 8.508594 4.247552 3.510071 7.330943 25 C 5.538190 7.718968 2.868357 4.832886 6.652092 26 C 4.004150 4.280314 4.423049 11.315678 4.599582 27 C 4.347242 4.330496 5.191423 11.492868 4.675781 28 C 5.411816 4.865308 6.542585 12.808400 5.491949 29 C 6.105367 5.330975 7.211512 13.891270 6.172520 30 C 5.867029 5.286390 6.683485 13.754285 6.114767 31 C 4.884786 4.780504 5.352267 12.531477 5.377481 32 H 2.098956 2.151016 6.376311 9.609670 1.080718 33 H 3.231882 2.148044 6.120387 12.211306 3.147164 34 H 3.247003 4.988291 1.938005 8.134169 4.363481 35 H 5.105909 6.106394 3.316772 10.932317 6.143108 36 H 6.937396 8.959967 3.347607 7.717574 8.244899 37 H 6.873988 9.084619 4.065376 5.634830 8.089784 38 H 8.036612 10.276396 5.828176 3.489838 9.088446 39 H 6.612182 8.655819 4.887882 3.492756 7.471147 40 H 5.152393 7.216001 2.524627 5.646796 6.236314 41 H 4.136809 4.399837 4.942389 10.693289 4.476089 42 H 7.042134 6.038783 8.286359 14.894314 6.981637 43 H 6.665469 5.967917 7.441368 14.662574 6.889511 44 H 3.260245 3.972111 4.039224 10.879044 4.124439 45 H 2.515571 4.194344 2.734795 9.116742 3.750675 46 H 5.640299 6.899318 3.003166 9.652903 6.634619 47 H 6.653137 7.873721 3.486189 10.574143 7.728604 48 H 6.077397 6.861583 4.185586 11.333092 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761205 2.549912 1.563998 0.000000 15 C 5.837062 3.921434 2.559830 1.535487 0.000000 16 C 5.440852 2.967379 2.521408 1.506384 2.487597 17 C 7.217636 4.773388 4.810862 3.917144 4.684921 18 C 6.661517 4.353961 4.257715 3.669281 4.360462 19 C 10.318121 8.893444 8.893372 8.911165 9.277889 20 C 7.362463 5.317674 5.263316 4.931989 5.495728 21 C 8.331510 6.337379 6.493741 6.138073 6.787769 22 C 9.201004 7.409588 7.556366 7.334694 7.902965 23 C 9.203211 7.604152 7.591238 7.529402 7.943132 24 C 8.334785 6.780066 6.573040 6.590068 6.879362 25 C 7.371525 5.594233 5.324933 5.230487 5.568351 26 C 3.217757 2.512151 1.526222 2.538038 3.004372 27 C 3.596454 3.566524 2.532742 3.629383 3.683209 28 C 4.231160 4.701402 3.806290 4.779446 4.687021 29 C 4.541339 5.062999 4.350544 5.133883 5.128782 30 C 4.241786 4.382732 3.848984 4.427801 4.661910 31 C 3.585076 3.107796 2.563064 3.125046 3.627287 32 H 3.130872 4.459239 5.201466 6.632940 7.612549 33 H 1.080514 2.856853 3.532141 4.814539 5.835176 34 H 4.351482 2.648790 1.924642 2.495956 3.085102 35 H 4.879905 2.752049 2.166736 1.092269 2.154949 36 H 8.142237 5.731514 5.869892 4.953888 5.684897 37 H 8.570745 6.485541 6.781906 6.303524 7.067795 38 H 10.029325 8.262036 8.512849 8.264406 8.883781 39 H 8.587141 7.243816 6.918259 7.065646 7.216554 40 H 6.837645 5.128033 4.621411 4.608449 4.789177 41 H 3.895081 3.805294 2.724305 3.871272 3.833715 42 H 5.364967 6.107475 5.433378 6.185748 6.097071 43 H 4.901124 5.065831 4.698200 5.102193 5.375194 44 H 2.739450 1.090524 2.189892 2.811050 4.229418 45 H 3.310251 1.090397 2.180602 2.759724 4.196318 46 H 6.013992 4.218062 2.779554 2.168796 1.091947 47 H 6.795741 4.716549 3.511108 2.172220 1.092441 48 H 5.800295 4.242882 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702979 0.000000 20 C 3.596482 2.537591 1.474753 4.228313 0.000000 21 C 4.717086 3.035111 2.503618 3.719898 1.400049 22 C 5.973012 4.411854 3.775560 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435700 2.792614 24 C 5.538077 4.939009 3.764649 2.454369 2.420719 25 C 4.155344 3.756388 2.486704 3.720909 1.399619 26 C 3.866604 6.243160 5.750363 10.265590 6.752708 27 C 4.883017 7.242769 6.558776 10.508380 7.369655 28 C 6.138800 8.536364 7.912792 11.845061 8.751332 29 C 6.585603 8.990814 8.553176 12.888436 9.542916 30 C 5.873503 8.211964 7.955599 12.700157 9.081659 31 C 4.526804 6.845976 6.597999 11.456131 7.748368 32 H 6.799651 7.999902 7.096294 8.866515 7.171590 33 H 5.699178 7.612353 7.191525 11.226182 8.044375 34 H 2.462898 4.205587 3.185710 7.077234 3.780440 35 H 2.119923 4.266240 4.328776 9.791506 5.699085 36 H 3.490190 1.079737 2.208319 6.610870 2.939439 37 H 4.822917 2.753821 2.728976 4.585131 2.160759 38 H 6.860116 5.077919 4.649086 2.674428 3.403840 39 H 6.179635 5.875501 4.633399 2.675656 3.403791 40 H 3.777269 4.022339 2.685850 4.594618 2.150442 41 H 4.905384 7.146769 6.288544 9.751880 6.912503 42 H 7.650969 10.058719 9.631162 13.907536 10.615003 43 H 6.516474 8.769534 8.653839 13.590479 9.854895 44 H 3.359458 5.097870 4.953242 9.791503 6.061271 45 H 2.575754 3.926616 3.505859 8.032545 4.421635 46 H 2.772000 4.808309 4.204383 8.591965 5.104569 47 H 2.697882 4.501967 4.416663 9.466618 5.610871 48 H 3.440268 5.717020 5.413288 10.251229 6.539393 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008378 9.046004 9.003611 7.910635 6.707494 27 C 8.683869 9.587467 9.346248 8.140959 7.064476 28 C 10.067088 10.970994 10.707354 9.482122 8.429800 29 C 10.820960 11.824534 11.687966 10.518367 9.384627 30 C 10.294408 11.398311 11.424178 10.348657 9.125603 31 C 8.937428 10.065573 10.151219 9.126058 7.870812 32 H 7.926475 8.358633 8.084734 7.338394 6.851680 33 H 9.043244 9.999708 10.059178 9.171730 8.125505 34 H 5.098522 5.984125 5.823892 4.714526 3.533814 35 H 6.793274 8.061615 8.386631 7.535241 6.162733 36 H 2.942358 4.261482 5.271872 5.280242 4.280312 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245484 9.034179 8.660978 7.402977 6.428275 42 H 11.899085 12.891581 12.727155 11.537996 10.426079 43 H 11.020431 12.176497 12.285893 11.256878 10.001137 44 H 6.998495 8.151145 8.472256 7.719733 6.495234 45 H 5.339979 6.428721 6.725895 6.025090 4.851162 46 H 6.463402 7.450187 7.320482 6.160221 4.928930 47 H 6.816523 7.973377 8.115786 7.142567 5.826623 48 H 7.844924 8.947013 8.939301 7.825641 6.543496 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571964 5.508182 6.292229 7.062073 7.112974 33 H 3.039456 3.519048 3.894053 3.886001 3.446280 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757147 4.038901 4.997521 5.053973 4.097894 36 H 7.296654 8.317845 9.606330 10.030239 9.206809 37 H 8.305374 9.121412 10.490001 11.129292 10.478454 38 H 10.017192 10.603379 11.987688 12.811000 12.339063 39 H 8.138881 8.185043 9.473533 10.602758 10.574511 40 H 5.903056 6.145382 7.489164 8.493094 8.325125 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748608 3.987477 4.922263 4.980834 4.053184 45 H 3.461189 4.469658 5.690329 6.120462 5.429148 46 H 3.332306 3.678803 4.772517 5.478573 5.250830 47 H 4.011283 4.743905 5.668827 5.992895 5.429105 48 H 2.669412 3.205997 3.958341 4.274007 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416061 0.000000 33 H 2.987651 4.161771 0.000000 34 H 4.435530 4.999079 4.917506 0.000000 35 H 2.822256 7.126005 4.727867 3.497591 0.000000 36 H 7.843300 8.811905 8.542823 5.245353 5.211423 37 H 9.099610 8.383419 9.217233 5.628657 6.805516 38 H 10.991843 9.103754 10.832867 7.004684 8.928718 39 H 9.428026 7.388091 9.449325 5.000130 8.073202 40 H 7.128104 6.501730 7.550413 2.758973 5.623677 41 H 3.366856 5.163958 4.095536 3.167665 4.521612 42 H 3.386798 7.822882 4.648135 6.929940 6.061522 43 H 2.135388 7.906587 3.970814 6.557121 4.570424 44 H 2.817160 5.159664 2.705663 3.630508 2.567501 45 H 4.112120 4.598775 3.800783 2.535810 3.068473 46 H 4.260270 7.381401 6.168692 2.655956 3.061226 47 H 4.435387 8.581588 6.759707 3.899524 2.514259 48 H 3.079921 7.835952 5.637735 3.749931 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336700 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290730 4.956591 4.301984 0.000000 40 H 4.746270 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794615 10.072387 7.344523 5.464482 42 H 11.094228 12.212387 13.882498 11.581770 9.514909 43 H 9.715156 11.120608 13.085379 11.535275 9.242362 44 H 5.988210 7.000937 8.947583 8.244582 6.076735 45 H 4.832400 5.444024 7.240918 6.600396 4.560029 46 H 5.819327 6.901119 8.477535 6.381329 4.040908 47 H 5.394069 7.007694 8.907837 7.553394 5.155204 48 H 6.714882 8.126434 9.937829 8.087007 5.700759 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977613 4.533258 0.000000 45 H 4.538867 7.175541 6.084903 1.772507 0.000000 46 H 3.518093 6.438938 6.085560 4.762005 4.407699 47 H 4.912428 6.912924 6.010017 4.911738 4.850896 48 H 3.563376 5.175707 4.578554 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407256225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982720482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000007 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3662 3660. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000109 0.000001305 0.000000929 2 9 0.000000279 0.000001654 0.000001046 3 9 -0.000001089 0.000000081 -0.000000350 4 8 -0.000000375 -0.000000238 0.000000037 5 7 0.000001059 -0.000000227 0.000000134 6 7 0.000001104 -0.000000826 0.000000075 7 7 0.000001522 -0.000001069 0.000000138 8 7 -0.000000051 0.000000300 0.000000192 9 7 -0.000000089 -0.000003038 -0.000001777 10 6 0.000001724 -0.000001271 -0.000000310 11 6 0.000001517 -0.000000382 0.000000743 12 6 0.000001008 0.000000282 0.000000355 13 6 -0.000000123 0.000000408 0.000000363 14 6 -0.000000252 0.000001099 0.000000470 15 6 -0.000001022 0.000001317 0.000000347 16 6 -0.000000220 0.000000739 0.000000047 17 6 0.000000385 0.000000496 0.000000282 18 6 -0.000000291 -0.000000040 0.000000323 19 6 -0.000000283 -0.000002103 -0.000001449 20 6 -0.000000187 -0.000000483 -0.000000260 21 6 0.000000437 -0.000000691 -0.000000495 22 6 0.000000004 -0.000001032 -0.000000745 23 6 -0.000000181 -0.000001995 -0.000000989 24 6 -0.000000477 -0.000001695 -0.000001255 25 6 -0.000000670 -0.000000757 -0.000000764 26 6 -0.000000364 0.000000704 0.000000481 27 6 -0.000000559 0.000000109 0.000000102 28 6 -0.000000707 0.000000512 -0.000000304 29 6 -0.000000486 0.000001159 0.000000406 30 6 -0.000000106 0.000001378 0.000000988 31 6 0.000000056 0.000001225 0.000000387 32 1 0.000001756 -0.000001791 -0.000000344 33 1 0.000001297 0.000000149 0.000000572 34 1 -0.000000322 -0.000000066 -0.000000529 35 1 -0.000000340 0.000001451 0.000000775 36 1 0.000000301 0.000000857 0.000000471 37 1 0.000000630 -0.000000348 0.000000086 38 1 0.000000522 -0.000001409 -0.000000603 39 1 -0.000000769 -0.000001990 -0.000001486 40 1 -0.000000678 -0.000000832 -0.000000781 41 1 -0.000000725 -0.000000266 -0.000000424 42 1 -0.000000626 0.000001109 0.000000472 43 1 0.000000072 0.000001835 0.000001117 44 1 0.000000899 0.000000695 0.000000738 45 1 0.000001026 0.000000075 0.000000481 46 1 -0.000001575 0.000000749 -0.000000201 47 1 -0.000001554 0.000001475 0.000000299 48 1 -0.000001368 0.000001383 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003038 RMS 0.000000903 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 0.000000312 RMS 0.000000086 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -3.55D-11 DEPred=-1.13D-10 R= 3.13D-01 Trust test= 3.13D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00014 0.00153 0.00241 0.00423 0.00565 Eigenvalues --- 0.00658 0.00864 0.00992 0.01084 0.01493 Eigenvalues --- 0.01535 0.01644 0.01855 0.01870 0.01993 Eigenvalues --- 0.02018 0.02106 0.02121 0.02154 0.02162 Eigenvalues --- 0.02173 0.02193 0.02256 0.02264 0.02285 Eigenvalues --- 0.02331 0.02363 0.02384 0.02474 0.02675 Eigenvalues --- 0.02800 0.03341 0.03656 0.04089 0.04236 Eigenvalues --- 0.04590 0.04844 0.05079 0.05159 0.05382 Eigenvalues --- 0.05459 0.05597 0.05737 0.06816 0.06903 Eigenvalues --- 0.07321 0.07725 0.08084 0.08328 0.10952 Eigenvalues --- 0.11333 0.12654 0.13652 0.14553 0.14666 Eigenvalues --- 0.14739 0.15106 0.15439 0.15578 0.15698 Eigenvalues --- 0.15719 0.15937 0.15972 0.16051 0.16317 Eigenvalues --- 0.17342 0.17720 0.18951 0.19442 0.20163 Eigenvalues --- 0.20780 0.21282 0.21858 0.21886 0.22200 Eigenvalues --- 0.22666 0.22875 0.23460 0.23932 0.24579 Eigenvalues --- 0.24956 0.25074 0.25458 0.25760 0.26487 Eigenvalues --- 0.27716 0.28622 0.29700 0.30226 0.30754 Eigenvalues --- 0.32157 0.32975 0.33406 0.33486 0.33951 Eigenvalues --- 0.34184 0.34422 0.34548 0.35009 0.35037 Eigenvalues --- 0.35341 0.35457 0.35483 0.35605 0.35716 Eigenvalues --- 0.35741 0.35907 0.36143 0.36719 0.36854 Eigenvalues --- 0.37436 0.38284 0.39409 0.39820 0.40999 Eigenvalues --- 0.41197 0.42265 0.42778 0.43514 0.44837 Eigenvalues --- 0.45580 0.46009 0.46709 0.46969 0.47700 Eigenvalues --- 0.48194 0.48345 0.49366 0.49908 0.51120 Eigenvalues --- 0.51350 0.51929 0.53486 0.54964 0.59512 Eigenvalues --- 0.60672 0.62990 1.29781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-4.59122459D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.61842 0.10270 0.04786 0.26958 -0.03856 Iteration 1 RMS(Cart)= 0.00011632 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 3.27677 0.00000 0.00000 0.00002 0.00003 3.27679 R2 3.24728 0.00000 0.00000 0.00001 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 0.00002 0.00002 2.55529 R8 2.54130 0.00000 0.00000 0.00001 0.00001 2.54131 R9 2.73406 0.00000 0.00000 0.00003 0.00003 2.73409 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60702 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 -0.00004 -0.00004 2.93583 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00002 0.00002 2.95554 R22 2.88414 0.00000 0.00000 -0.00002 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 -0.00004 -0.00004 2.90161 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00001 0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00003 0.00003 2.71311 R33 2.64571 0.00000 0.00000 0.00002 0.00002 2.64572 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00002 0.00002 2.64469 R38 2.04827 0.00000 0.00000 0.00001 0.00001 2.04827 R39 2.64361 0.00000 0.00000 0.00001 0.00001 2.64362 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61949 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04764 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63583 R45 2.61804 0.00000 0.00000 0.00001 0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 -0.00002 -0.00002 1.56296 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11098 0.00000 0.00000 -0.00001 -0.00001 2.11098 A5 2.25741 0.00000 0.00000 0.00001 0.00001 2.25743 A6 1.78776 0.00000 0.00000 -0.00001 -0.00001 1.78775 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00001 0.00001 2.00965 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 -0.00003 -0.00003 2.14425 A14 2.20986 0.00000 0.00000 0.00002 0.00002 2.20988 A15 1.95463 0.00000 0.00000 0.00001 0.00001 1.95464 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 -0.00002 -0.00002 1.93048 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89766 0.00000 0.00000 0.00001 0.00002 1.89767 A21 1.91446 0.00000 0.00000 -0.00001 -0.00001 1.91445 A22 1.92937 0.00000 0.00000 0.00003 0.00003 1.92939 A23 1.86882 0.00000 0.00000 0.00001 0.00001 1.86883 A24 1.91553 0.00000 0.00000 -0.00004 -0.00003 1.91550 A25 1.90776 0.00000 0.00000 -0.00002 -0.00002 1.90773 A26 1.92731 0.00000 0.00000 0.00003 0.00003 1.92735 A27 1.94350 0.00000 0.00000 -0.00001 -0.00002 1.94348 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00005 0.00005 1.88495 A30 1.91504 0.00000 0.00000 -0.00002 -0.00002 1.91502 A31 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00004 0.00004 1.92202 A34 1.92620 0.00000 0.00000 -0.00002 -0.00002 1.92618 A35 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92852 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89907 A37 1.89609 0.00000 0.00000 0.00001 0.00001 1.89611 A38 1.89121 0.00000 0.00000 -0.00002 -0.00002 1.89120 A39 1.98459 0.00000 0.00000 0.00001 0.00001 1.98460 A40 2.14496 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0.00001 3.13656 D105 -0.02329 0.00000 0.00000 -0.00002 -0.00002 -0.02331 D106 3.10759 0.00000 0.00000 0.00001 0.00001 3.10760 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00190 0.00000 0.00000 0.00005 0.00004 -0.00186 D109 3.13969 0.00000 0.00000 -0.00006 -0.00006 3.13963 D110 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D111 0.00461 0.00000 0.00000 -0.00007 -0.00007 0.00454 D112 -3.13509 0.00000 0.00000 -0.00006 -0.00006 -3.13515 D113 -3.14070 0.00000 0.00000 0.00007 0.00007 -3.14064 D114 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D115 -0.00101 0.00000 0.00000 0.00005 0.00005 -0.00096 D116 3.13970 0.00000 0.00000 0.00005 0.00005 3.13975 D117 0.00056 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 -0.00001 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 -0.00004 -0.00004 0.00087 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 -0.00004 -0.00004 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000653 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-3.723265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992142 7.926127 6.673685 2 9 0 -2.014873 10.809317 2.836247 3 9 0 2.403780 9.481402 -0.007134 4 8 0 1.073262 8.394689 4.462053 5 7 0 1.118723 11.163778 5.087780 6 7 0 2.143229 10.900593 5.930137 7 7 0 2.713905 12.533182 4.472674 8 7 0 -0.509842 7.358279 6.485066 9 7 0 3.787609 4.284925 11.983395 10 6 0 3.070916 11.746295 5.522176 11 6 0 1.479653 12.132274 4.227406 12 6 0 -0.105620 10.394812 5.142171 13 6 0 -0.065340 9.168614 4.189066 14 6 0 -1.364369 8.316419 4.369081 15 6 0 -1.369795 7.100537 3.431391 16 6 0 -1.497306 7.857286 5.797616 17 6 0 -2.208347 7.236559 8.038610 18 6 0 -0.889739 7.008683 7.764399 19 6 0 2.997336 4.747761 11.271986 20 6 0 0.110870 6.432128 8.681600 21 6 0 -0.107435 6.402914 10.064225 22 6 0 0.833279 5.848497 10.917204 23 6 0 2.017911 5.319983 10.391892 24 6 0 2.251839 5.352161 9.013022 25 6 0 1.301838 5.905404 8.168689 26 6 0 0.057823 9.654009 2.747347 27 6 0 1.183315 9.331050 1.991526 28 6 0 1.306270 9.807593 0.696473 29 6 0 0.343156 10.607162 0.103609 30 6 0 -0.785325 10.935797 0.846400 31 6 0 -0.906438 10.458272 2.139991 32 1 0 4.037435 11.801901 6.002488 33 1 0 0.820423 12.509003 3.458637 34 1 0 0.916219 7.957335 5.317601 35 1 0 -2.220533 8.952096 4.132573 36 1 0 -2.756566 7.022987 8.943973 37 1 0 -1.010449 6.831461 10.484962 38 1 0 0.659036 5.831292 11.986868 39 1 0 3.171021 4.943479 8.609155 40 1 0 1.477096 5.927056 7.099612 41 1 0 1.959076 8.713528 2.423729 42 1 0 0.474483 10.962692 -0.911081 43 1 0 -1.570728 11.558041 0.434385 44 1 0 -0.944925 11.045726 4.894942 45 1 0 -0.214900 10.059192 6.173861 46 1 0 -0.487928 6.482563 3.612414 47 1 0 -2.264050 6.495695 3.598407 48 1 0 -1.362216 7.422460 2.387650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898344 0.000000 3 F 8.727439 5.419655 0.000000 4 O 4.651707 4.243848 4.787990 0.000000 5 N 5.467787 3.874850 5.517237 2.839269 0.000000 6 N 5.980999 5.183656 6.110087 3.095102 1.352200 7 N 7.656917 5.292536 5.429384 4.451848 2.190486 8 N 2.553397 5.242963 7.426002 2.770009 4.368805 9 N 9.349673 12.645426 13.141200 8.990463 10.099063 10 C 7.258121 5.827296 6.012327 4.043234 2.083047 11 C 6.608548 3.987135 5.080596 3.766929 1.344804 12 C 4.095357 3.022308 5.800581 2.419259 1.446818 13 C 4.035254 2.884909 4.878779 1.403530 2.488046 14 C 2.848364 2.997878 5.891297 2.440659 3.845741 15 C 3.718344 3.811216 5.633101 2.950529 5.044429 16 C 1.734004 4.213320 7.179926 2.946243 4.275554 17 C 1.718388 6.314001 9.541752 4.990189 5.932945 18 C 2.539972 6.324352 8.795358 4.084100 5.335075 19 C 8.192693 11.533707 12.246559 7.960989 9.107078 20 C 3.986532 7.605703 9.489447 4.752097 6.026593 21 C 4.705047 8.677463 10.826613 6.061810 6.995305 22 C 6.079296 9.900684 11.619191 6.943317 7.894040 23 C 6.761485 10.172703 11.207410 6.746049 7.943052 24 C 6.292625 9.281052 9.921539 5.599763 7.103969 25 C 4.975603 7.967677 8.991447 4.470788 6.097215 26 C 5.263458 2.374596 3.622219 2.357375 2.980358 27 C 6.428909 3.623153 2.346653 2.644312 3.598590 28 C 7.598903 4.075791 1.343871 4.028670 4.599781 29 C 7.840795 3.615035 2.350695 4.942076 5.074769 30 C 6.919929 2.342494 3.607517 4.794217 4.654748 31 C 5.596098 1.355224 4.064721 3.683688 3.645336 32 H 8.055252 6.902226 6.645983 4.771619 3.124543 33 H 6.773104 3.363808 4.866719 4.242446 2.133710 34 H 4.137055 4.783536 5.734843 0.973604 3.221041 35 H 2.846971 2.274209 6.229093 3.356835 4.117594 36 H 2.454661 7.224314 10.620512 6.052831 6.858151 37 H 4.432971 8.679576 11.347388 6.562086 7.240989 38 H 6.778594 10.754738 12.657943 7.960241 8.731789 39 H 7.115251 9.727693 9.768410 5.788774 7.436674 40 H 4.914446 7.362513 7.999872 3.634421 5.621313 41 H 6.572419 4.511626 2.587756 2.245237 3.715788 42 H 8.875072 4.501431 2.594904 5.985293 6.036705 43 H 7.357995 2.554759 4.506005 5.763643 5.389125 44 H 4.133633 2.332145 6.139322 3.359831 2.075997 45 H 3.537352 3.865521 6.737657 2.712972 2.044073 46 H 4.210266 4.653471 5.518708 2.610637 5.164475 47 H 3.468946 4.387518 6.610825 3.935697 5.954190 48 H 4.613073 3.478219 4.914972 3.343640 5.238627 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 4.460350 6.420428 0.000000 9 N 9.116632 11.207030 7.625301 0.000000 10 C 1.319942 1.359450 5.744882 9.896113 0.000000 11 C 2.203784 1.320705 5.643239 11.272218 2.087469 12 C 2.435986 3.601469 3.344741 9.964451 3.472937 13 C 3.302856 4.373209 2.957450 9.972321 4.272906 14 C 4.627969 5.867209 2.475004 10.038606 5.724110 15 C 5.746781 6.875646 3.182905 10.376091 6.758281 16 C 4.746870 6.430690 1.302567 8.885716 6.005739 17 C 6.066879 8.062176 2.305045 7.760474 7.385172 18 C 5.264064 7.371689 1.379576 6.862679 6.569575 19 C 8.192813 10.340395 6.483032 1.159677 9.057881 20 C 5.627452 7.855808 2.463291 5.388018 6.854503 21 C 6.510398 8.763880 3.726262 4.831197 7.699600 22 C 7.218758 9.473845 4.871063 3.508502 8.300443 23 C 7.146060 9.356912 5.080106 2.595392 8.131447 24 C 6.348313 8.508545 4.247582 3.510085 7.330883 25 C 5.538138 7.718932 2.868383 4.832907 6.652043 26 C 4.004128 4.280323 4.423026 11.315606 4.599572 27 C 4.347132 4.330410 5.191388 11.492744 4.675675 28 C 5.411689 4.865179 6.542569 12.808259 5.491807 29 C 6.105308 5.330922 7.211507 13.891157 6.172452 30 C 5.867031 5.286408 6.683493 13.754217 6.114767 31 C 4.884806 4.780538 5.352283 12.531437 5.377502 32 H 2.098954 2.151008 6.376236 9.609297 1.080718 33 H 3.231890 2.148052 6.120363 12.211108 3.147163 34 H 3.247079 4.988382 1.937910 8.134143 4.363575 35 H 5.105908 6.106433 3.316766 10.932322 6.143124 36 H 6.937365 8.959957 3.347598 7.717597 8.244870 37 H 6.873861 9.084495 4.065380 5.634848 8.089647 38 H 8.036457 10.276232 5.828189 3.489876 9.088271 39 H 6.612163 8.655809 4.887920 3.492760 7.471129 40 H 5.152424 7.216052 2.524676 5.646805 6.236354 41 H 4.136673 4.399739 4.942339 10.693142 4.475962 42 H 7.042075 6.038730 8.286355 14.894190 6.981568 43 H 6.665509 5.967977 7.441386 14.662524 6.889551 44 H 3.260274 3.972137 4.039190 10.878946 4.124463 45 H 2.515578 4.194349 2.734734 9.116629 3.750679 46 H 5.640373 6.899404 3.003246 9.653141 6.634714 47 H 6.653134 7.873730 3.486272 10.574408 7.728619 48 H 6.077398 6.861601 4.185628 11.333276 6.940710 11 12 13 14 15 11 C 0.000000 12 C 2.523620 0.000000 13 C 3.342418 1.553575 0.000000 14 C 4.761227 2.549869 1.564006 0.000000 15 C 5.837068 3.921371 2.559807 1.535467 0.000000 16 C 5.440897 2.967395 2.521416 1.506382 2.487559 17 C 7.217662 4.773403 4.810852 3.917122 4.684885 18 C 6.661495 4.353939 4.257691 3.669283 4.360488 19 C 10.317970 8.893377 8.893350 8.911223 9.278057 20 C 7.362410 5.317639 5.263294 4.932009 5.495802 21 C 8.331438 6.337338 6.493716 6.138082 6.787836 22 C 9.200926 7.409555 7.556356 7.334726 7.903071 23 C 9.203147 7.604133 7.591241 7.529456 7.943268 24 C 8.334766 6.780076 6.573065 6.590143 6.879511 25 C 7.371516 5.594241 5.324952 5.230553 5.568480 26 C 3.217759 2.512108 1.526215 2.538069 3.004367 27 C 3.596364 3.566442 2.532728 3.629454 3.683309 28 C 4.231039 4.701329 3.806286 4.779536 4.687137 29 C 4.541287 5.062964 4.350546 5.133945 5.128815 30 C 4.241802 4.382729 3.848991 4.427834 4.661867 31 C 3.585110 3.107801 2.563079 3.125072 3.627230 32 H 3.130864 4.459254 5.201487 6.632955 7.612588 33 H 1.080516 2.856860 3.532182 4.814560 5.835178 34 H 4.351563 2.648816 1.924642 2.495940 3.085086 35 H 4.879948 2.752012 2.166777 1.092262 2.154920 36 H 8.142258 5.731528 5.869885 4.953869 5.684867 37 H 8.570661 6.485492 6.781875 6.303520 7.067843 38 H 10.029209 8.261978 8.512823 8.264425 8.883881 39 H 8.587154 7.243851 6.918308 7.065742 7.216727 40 H 6.837712 5.128099 4.621480 4.608555 4.789331 41 H 3.894986 3.805209 2.724294 3.871353 3.833863 42 H 5.364917 6.107444 5.433381 6.185810 6.097103 43 H 4.901181 5.065856 4.698211 5.102208 5.375105 44 H 2.739483 1.090525 2.189858 2.810974 4.229303 45 H 3.310267 1.090398 2.180575 2.759668 4.196256 46 H 6.014052 4.218057 2.779564 2.168806 1.091949 47 H 6.795732 4.716475 3.511082 2.172188 1.092438 48 H 5.800282 4.242794 2.824188 2.173761 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431653 0.000000 18 C 2.226545 1.365960 0.000000 19 C 7.735612 6.614225 5.703007 0.000000 20 C 3.596481 2.537580 1.474751 4.228342 0.000000 21 C 4.717085 3.035112 2.503628 3.719923 1.400057 22 C 5.973026 4.411859 3.775579 2.453698 2.420831 23 C 6.316805 5.203120 4.267300 1.435715 2.792628 24 C 5.538102 4.938997 3.764656 2.454380 2.420727 25 C 4.155363 3.756367 2.486701 3.720928 1.399615 26 C 3.866623 6.243160 5.750341 10.265548 6.752680 27 C 4.883035 7.242754 6.558735 10.508290 7.369599 28 C 6.138843 8.536376 7.912770 11.844960 8.751286 29 C 6.585653 8.990849 8.553174 12.888363 9.542892 30 C 5.873558 8.212018 7.955617 12.700125 9.081661 31 C 4.526862 6.846029 6.598024 11.456122 7.748381 32 H 6.799656 7.999870 7.096218 8.866245 7.171473 33 H 5.699225 7.612376 7.191506 11.226052 8.044329 34 H 2.462829 4.205511 3.185631 7.077225 3.780388 35 H 2.119913 4.266186 4.328744 9.791517 5.699064 36 H 3.490180 1.079740 2.208313 6.610877 2.939412 37 H 4.822921 2.753852 2.729001 4.585145 2.160772 38 H 6.860125 5.077933 4.649107 2.674462 3.403863 39 H 6.179668 5.875486 4.633405 2.675657 3.403799 40 H 3.777307 4.022313 2.685845 4.594625 2.150432 41 H 4.905389 7.146729 6.288481 9.751767 6.912424 42 H 7.651020 10.058758 9.631160 13.907454 10.614978 43 H 6.516535 8.769607 8.653873 13.590464 9.854913 44 H 3.359478 5.097905 4.953236 9.791449 6.061252 45 H 2.575755 3.926624 3.505827 8.032474 4.421592 46 H 2.771969 4.808280 4.204430 8.592185 5.104679 47 H 2.697841 4.501931 4.416715 9.466851 5.610983 48 H 3.440231 5.716979 5.413305 10.251397 6.539461 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407738 1.399511 0.000000 24 C 2.788419 2.425813 1.398942 0.000000 25 C 2.413840 2.788748 2.407926 1.386174 0.000000 26 C 8.008347 9.045983 9.003598 7.910644 6.707500 27 C 8.683805 9.587409 9.346195 8.140928 7.064450 28 C 10.067034 10.970938 10.707297 9.482087 8.429775 29 C 10.820933 11.824505 11.687935 10.518353 9.384621 30 C 10.294409 11.398315 11.424181 10.348675 9.125625 31 C 8.937439 10.065590 10.151242 9.126097 7.870852 32 H 7.926330 8.358472 8.084590 7.338312 6.851613 33 H 9.043176 9.999636 10.059126 9.171725 8.125508 34 H 5.098482 5.984114 5.823897 4.714546 3.533812 35 H 6.793232 8.061594 8.386639 7.535279 6.162764 36 H 2.942337 4.261462 5.271843 5.280203 4.280269 37 H 1.084484 2.133632 3.385881 3.872655 3.401378 38 H 2.147275 1.083900 2.156833 3.407396 3.872619 39 H 3.872396 3.407519 2.156286 1.083986 2.147825 40 H 3.395012 3.872296 3.391184 2.142865 1.083564 41 H 8.245398 9.034099 8.660903 7.402925 6.428227 42 H 11.899056 12.891549 12.727118 11.537976 10.426069 43 H 11.020452 12.176519 12.285912 11.256908 10.001170 44 H 6.998469 8.151124 8.472248 7.719752 6.495250 45 H 5.339929 6.428680 6.725870 6.025096 4.851164 46 H 6.463511 7.450340 7.320665 6.160413 4.929099 47 H 6.816626 7.973524 8.115967 7.142757 5.826790 48 H 7.844982 8.947113 8.939438 7.825796 6.543627 26 27 28 29 30 26 C 0.000000 27 C 1.393665 0.000000 28 C 2.405887 1.385414 0.000000 29 C 2.824760 2.428695 1.385058 0.000000 30 C 2.442843 2.786050 2.381196 1.390399 0.000000 31 C 1.394819 2.379021 2.720883 2.393847 1.384224 32 H 5.571956 5.508077 6.292083 7.062001 7.112973 33 H 3.039488 3.519019 3.893997 3.886000 3.446329 34 H 3.197148 3.608492 4.993037 5.876708 5.635436 35 H 2.757251 4.039043 4.997699 5.054136 4.098027 36 H 7.296659 8.317833 9.606348 10.030285 9.206876 37 H 8.305340 9.121349 10.489951 11.129270 10.478461 38 H 10.017154 10.603303 11.987615 12.810955 12.339051 39 H 8.138911 8.185033 9.473512 10.602756 10.574541 40 H 5.903111 6.145407 7.489188 8.493130 8.325185 41 H 2.145692 1.081636 2.146286 3.402939 3.867581 42 H 3.907730 3.404383 2.147174 1.083164 2.162540 43 H 3.409884 3.868970 3.377851 2.162530 1.083421 44 H 2.748552 3.987398 4.922193 4.980799 4.053177 45 H 3.461149 4.469578 5.690258 6.120429 5.429149 46 H 3.332304 3.678887 4.772597 5.478570 5.250769 47 H 4.011277 4.744010 5.668957 5.992937 5.429059 48 H 2.669401 3.206144 3.958505 4.274045 3.879664 31 32 33 34 35 31 C 0.000000 32 H 6.416082 0.000000 33 H 2.987704 4.161771 0.000000 34 H 4.435536 4.999174 4.917582 0.000000 35 H 2.822374 7.126017 4.727916 3.497579 0.000000 36 H 7.843362 8.811856 8.542841 5.245277 5.211368 37 H 9.099623 8.383256 9.217148 5.628611 6.805457 38 H 10.991845 9.103547 10.832756 7.004664 8.928678 39 H 9.428081 7.388054 9.449355 5.000178 8.073267 40 H 7.128183 6.501755 7.550493 2.759017 5.623757 41 H 3.366869 5.163830 4.095509 3.167630 4.521746 42 H 3.386801 7.822808 4.648138 6.929920 6.061687 43 H 2.135384 7.906625 3.970898 6.557118 4.570535 44 H 2.817151 5.159687 2.705661 3.630517 2.567424 45 H 4.112129 4.598778 3.800778 2.535826 3.068400 46 H 4.260217 7.381511 6.168744 2.655982 3.061222 47 H 4.435325 8.581616 6.759688 3.899504 2.514187 48 H 3.079810 7.835993 5.637717 3.749930 2.474117 36 37 38 39 40 36 H 0.000000 37 H 2.336719 0.000000 38 H 4.727122 2.458300 0.000000 39 H 6.290687 4.956593 4.302003 0.000000 40 H 4.746222 4.297258 4.956175 2.472959 0.000000 41 H 8.222457 8.794529 10.072290 7.344493 5.464487 42 H 11.094280 12.212366 13.882450 11.581759 9.514939 43 H 9.715247 11.120638 13.085388 11.535314 9.242428 44 H 5.988249 7.000904 8.947538 8.244623 6.076803 45 H 4.832404 5.443964 7.240853 6.600427 4.560089 46 H 5.819303 6.901208 8.477686 6.381544 4.041095 47 H 5.394041 7.007774 8.907982 7.553606 5.155381 48 H 6.714846 8.126468 9.937920 8.087193 5.700922 41 42 43 44 45 41 H 0.000000 42 H 4.287623 0.000000 43 H 4.950581 2.519445 0.000000 44 H 4.469816 5.977584 4.533284 0.000000 45 H 4.538775 7.175511 6.084933 1.772518 0.000000 46 H 3.518239 6.438929 6.085458 4.761951 4.407701 47 H 4.912580 6.912967 6.009915 4.911606 4.850823 48 H 3.563585 5.175745 4.578401 4.425912 4.754375 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.774213 1.771477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321878 0.0729811 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5395917112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4971381447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000388 -0.000014 -0.000001 Rot= 1.000000 0.000000 0.000005 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000011257 -0.000001328 0.000002078 2 9 0.000000063 0.000001426 0.000003110 3 9 -0.000003120 -0.000001513 -0.000001872 4 8 -0.000003289 -0.000001479 -0.000012367 5 7 0.000004070 -0.000001309 0.000003410 6 7 -0.000003833 0.000005645 -0.000009655 7 7 0.000003869 0.000002873 -0.000003427 8 7 -0.000005376 -0.000000201 -0.000009525 9 7 -0.000005236 -0.000000618 -0.000006364 10 6 0.000002114 -0.000008383 0.000006544 11 6 -0.000011593 -0.000006548 0.000005917 12 6 0.000007286 0.000010420 0.000006129 13 6 -0.000003170 0.000002367 0.000004151 14 6 0.000015132 -0.000007068 0.000003546 15 6 -0.000004994 -0.000005281 -0.000008598 16 6 -0.000003998 0.000009954 0.000005146 17 6 -0.000006281 0.000000436 0.000006324 18 6 -0.000002240 0.000000475 0.000006194 19 6 -0.000005082 -0.000003438 -0.000003179 20 6 -0.000001711 -0.000004480 0.000008848 21 6 0.000005793 -0.000001163 0.000000652 22 6 0.000003417 -0.000000504 -0.000008920 23 6 0.000005662 0.000001445 0.000002754 24 6 -0.000005503 0.000000245 0.000002912 25 6 0.000002910 -0.000006803 0.000003731 26 6 0.000003323 -0.000000667 -0.000010477 27 6 -0.000001105 0.000000614 -0.000001659 28 6 -0.000004703 0.000001994 0.000004927 29 6 -0.000000940 0.000001930 0.000002640 30 6 0.000005619 -0.000000897 -0.000002604 31 6 0.000001620 -0.000004260 0.000003611 32 1 0.000002486 -0.000001594 -0.000000223 33 1 0.000004528 -0.000000250 -0.000000760 34 1 -0.000000837 -0.000001844 0.000008628 35 1 0.000000079 0.000007394 -0.000001258 36 1 0.000000940 -0.000000310 -0.000001664 37 1 -0.000001562 0.000000277 -0.000001401 38 1 0.000000695 -0.000002111 -0.000003409 39 1 -0.000001118 -0.000000627 -0.000001527 40 1 0.000000884 0.000000947 -0.000005879 41 1 -0.000003183 0.000002799 -0.000000247 42 1 -0.000000217 0.000001713 0.000001215 43 1 -0.000000597 0.000002781 0.000000680 44 1 0.000001733 0.000003311 0.000002561 45 1 0.000000273 0.000002102 0.000000539 46 1 -0.000001705 0.000003213 0.000000036 47 1 -0.000002569 -0.000001553 -0.000000087 48 1 0.000000208 -0.000000133 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015132 RMS 0.000004533 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 0.000013593 RMS 0.000002933 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 6.25D-09 DEPred=-3.72D-11 R=-1.68D+02 Trust test=-1.68D+02 RLast= 6.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00169 0.00241 0.00348 0.00368 0.00565 Eigenvalues --- 0.00743 0.00815 0.00890 0.01326 0.01528 Eigenvalues --- 0.01649 0.01652 0.01831 0.01941 0.01984 Eigenvalues --- 0.02046 0.02119 0.02141 0.02149 0.02165 Eigenvalues --- 0.02182 0.02208 0.02245 0.02260 0.02282 Eigenvalues --- 0.02317 0.02340 0.02365 0.02491 0.02611 Eigenvalues --- 0.02780 0.03428 0.03474 0.04226 0.04491 Eigenvalues --- 0.04780 0.04913 0.05156 0.05217 0.05396 Eigenvalues --- 0.05570 0.05621 0.05782 0.06446 0.06657 Eigenvalues --- 0.07426 0.07625 0.08151 0.08519 0.10862 Eigenvalues --- 0.11385 0.13306 0.13831 0.14559 0.14781 Eigenvalues --- 0.14997 0.15103 0.15468 0.15669 0.15747 Eigenvalues --- 0.15822 0.15937 0.16019 0.16063 0.16881 Eigenvalues --- 0.17313 0.18092 0.19518 0.19674 0.20268 Eigenvalues --- 0.20924 0.21701 0.21790 0.22120 0.22523 Eigenvalues --- 0.22639 0.22803 0.23477 0.24170 0.24840 Eigenvalues --- 0.24933 0.25150 0.25264 0.25966 0.26803 Eigenvalues --- 0.28154 0.28604 0.29638 0.30229 0.30357 Eigenvalues --- 0.32177 0.33062 0.33520 0.33910 0.33990 Eigenvalues --- 0.34415 0.34515 0.34872 0.35140 0.35344 Eigenvalues --- 0.35443 0.35492 0.35607 0.35655 0.35763 Eigenvalues --- 0.35822 0.36247 0.36492 0.36611 0.36943 Eigenvalues --- 0.37392 0.38325 0.39522 0.39959 0.40545 Eigenvalues --- 0.41225 0.42585 0.42808 0.43993 0.44709 Eigenvalues --- 0.45157 0.46165 0.46323 0.47131 0.47773 Eigenvalues --- 0.47931 0.48707 0.49288 0.49994 0.50317 Eigenvalues --- 0.51461 0.51893 0.53437 0.54838 0.59759 Eigenvalues --- 0.60525 0.62093 1.27790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-4.38386621D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00500 0.43760 0.07536 0.07999 0.40205 Iteration 1 RMS(Cart)= 0.00011421 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 3.27679 0.00000 -0.00002 0.00000 -0.00002 3.27677 R2 3.24728 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83985 0.00001 0.00001 0.00000 0.00001 1.83986 R7 2.55529 -0.00001 -0.00002 0.00000 -0.00002 2.55526 R8 2.54131 -0.00001 -0.00001 0.00000 -0.00001 2.54130 R9 2.73409 -0.00001 -0.00003 0.00000 -0.00003 2.73406 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49577 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46149 -0.00001 0.00000 0.00000 0.00000 2.46149 R14 2.60702 0.00001 0.00001 0.00000 0.00001 2.60704 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93583 0.00001 0.00004 0.00000 0.00004 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95554 0.00000 -0.00002 0.00000 -0.00002 2.95553 R22 2.88413 0.00000 0.00001 0.00000 0.00002 2.88414 R23 2.90161 0.00001 0.00004 0.00000 0.00004 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00001 0.00000 0.00000 2.58130 R30 2.04041 0.00000 -0.00001 0.00000 -0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71311 -0.00001 -0.00003 0.00000 -0.00003 2.71308 R33 2.64572 -0.00001 -0.00002 0.00000 -0.00002 2.64571 R34 2.64489 0.00000 0.00001 0.00000 0.00001 2.64490 R35 2.61841 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 -0.00001 -0.00002 0.00000 -0.00002 2.64468 R38 2.04827 0.00000 -0.00001 0.00000 -0.00001 2.04827 R39 2.64362 -0.00001 -0.00001 0.00000 -0.00001 2.64361 R40 2.61949 -0.00001 -0.00001 0.00000 -0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04764 0.00001 0.00001 0.00000 0.00001 2.04765 R43 2.63364 -0.00001 -0.00001 0.00000 -0.00001 2.63363 R44 2.63583 -0.00001 -0.00001 0.00000 -0.00001 2.63582 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62747 -0.00001 -0.00001 0.00000 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61580 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56296 0.00001 0.00002 0.00000 0.00002 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00001 2.11098 A5 2.25743 0.00000 -0.00001 0.00000 -0.00001 2.25742 A6 1.78775 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00965 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12252 0.00000 0.00001 0.00000 0.00001 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14425 0.00000 0.00003 0.00000 0.00003 2.14428 A14 2.20988 0.00000 -0.00002 0.00000 -0.00002 2.20986 A15 1.95464 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93048 0.00000 0.00002 0.00000 0.00002 1.93050 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89767 0.00000 -0.00001 0.00000 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0.00000 0.00001 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 -0.00001 0.00000 -0.00001 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00001 0.00000 0.00001 2.09220 A66 2.09876 0.00001 0.00002 0.00000 0.00002 2.09877 A67 2.13996 -0.00001 -0.00002 0.00000 -0.00002 2.13993 A68 2.04402 0.00000 0.00001 0.00000 0.00001 2.04403 A69 2.09314 0.00000 -0.00001 0.00000 -0.00001 2.09314 A70 2.08840 0.00000 -0.00001 0.00000 -0.00001 2.08839 A71 2.10162 0.00000 0.00001 0.00000 0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07590 0.00000 -0.00001 0.00000 -0.00001 2.07589 A74 2.13765 0.00000 0.00001 0.00000 0.00001 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 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0.00000 0.00002 0.00727 D86 3.13900 0.00000 0.00005 0.00000 0.00005 3.13905 D87 -3.11540 0.00000 -0.00002 0.00000 -0.00002 -3.11541 D88 0.01634 0.00000 0.00002 0.00000 0.00002 0.01636 D89 3.13861 0.00000 0.00013 0.00000 0.00013 3.13873 D90 0.00095 0.00000 0.00001 0.00000 0.00002 0.00096 D91 0.00684 0.00000 0.00009 0.00000 0.00009 0.00693 D92 -3.13082 0.00000 -0.00002 0.00000 -0.00002 -3.13084 D93 3.14100 0.00000 -0.00014 0.00000 -0.00014 3.14086 D94 0.00222 0.00000 -0.00014 0.00000 -0.00014 0.00209 D95 -0.00453 0.00000 -0.00003 0.00000 -0.00003 -0.00456 D96 3.13988 0.00000 -0.00003 0.00000 -0.00003 3.13985 D97 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00005 D98 -3.13561 0.00000 -0.00003 0.00000 -0.00003 -3.13564 D99 3.13872 0.00000 0.00001 0.00000 0.00001 3.13872 D100 0.00316 0.00000 -0.00003 0.00000 -0.00003 0.00313 D101 -3.10884 0.00000 -0.00003 0.00000 -0.00003 -3.10887 D102 0.02630 0.00000 -0.00004 0.00000 -0.00004 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 -0.00001 0.00000 0.00000 3.13655 D105 -0.02331 0.00000 0.00002 0.00000 0.00002 -0.02329 D106 3.10760 0.00000 -0.00001 0.00000 -0.00001 3.10759 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13279 D108 -0.00186 0.00000 -0.00005 0.00000 -0.00005 -0.00190 D109 3.13963 0.00000 0.00006 0.00000 0.00006 3.13969 D110 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D111 0.00454 0.00000 0.00007 0.00000 0.00007 0.00461 D112 -3.13515 0.00000 0.00006 0.00000 0.00005 -3.13509 D113 -3.14064 0.00000 -0.00007 0.00000 -0.00007 -3.14071 D114 0.00007 0.00000 -0.00006 0.00000 -0.00006 0.00001 D115 -0.00096 0.00000 -0.00005 0.00000 -0.00005 -0.00101 D116 3.13975 0.00000 -0.00005 0.00000 -0.00005 3.13971 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00000 0.00001 3.13198 D122 0.00087 0.00000 0.00004 0.00000 0.00004 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13979 0.00000 0.00004 0.00000 0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000634 0.000006 NO RMS Displacement 0.000114 0.000004 NO Predicted change in Energy=-6.186133D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992084 7.926245 6.673697 2 9 0 -2.014838 10.809358 2.836349 3 9 0 2.403556 9.481219 -0.007312 4 8 0 1.073328 8.394750 4.462052 5 7 0 1.118722 11.163842 5.087794 6 7 0 2.143225 10.900693 5.930145 7 7 0 2.713890 12.533233 4.472633 8 7 0 -0.509832 7.358285 6.485083 9 7 0 3.787387 4.284589 11.983371 10 6 0 3.070912 11.746378 5.522164 11 6 0 1.479632 12.132308 4.227390 12 6 0 -0.105600 10.394869 5.142197 13 6 0 -0.065293 9.168652 4.189081 14 6 0 -1.364270 8.316390 4.369070 15 6 0 -1.369606 7.100453 3.431418 16 6 0 -1.497265 7.857344 5.797630 17 6 0 -2.208349 7.236640 8.038632 18 6 0 -0.889746 7.008714 7.764425 19 6 0 2.997199 4.747584 11.271976 20 6 0 0.110853 6.432132 8.681621 21 6 0 -0.107470 6.402889 10.064233 22 6 0 0.833234 5.848447 10.917197 23 6 0 2.017874 5.319962 10.391897 24 6 0 2.251835 5.352208 9.013039 25 6 0 1.301847 5.905458 8.168707 26 6 0 0.057832 9.654020 2.747341 27 6 0 1.183264 9.331011 1.991462 28 6 0 1.306138 9.807512 0.696391 29 6 0 0.343034 10.607129 0.103583 30 6 0 -0.785390 10.935807 0.846431 31 6 0 -0.906451 10.458281 2.140029 32 1 0 4.037434 11.802004 6.002471 33 1 0 0.820429 12.508988 3.458576 34 1 0 0.916335 7.957464 5.317654 35 1 0 -2.220432 8.952050 4.132481 36 1 0 -2.756595 7.023067 8.943975 37 1 0 -1.010508 6.831405 10.484955 38 1 0 0.658960 5.831170 11.986852 39 1 0 3.171038 4.943569 8.609176 40 1 0 1.477139 5.927188 7.099630 41 1 0 1.959032 8.713492 2.423642 42 1 0 0.474325 10.962656 -0.911112 43 1 0 -1.570791 11.558085 0.434461 44 1 0 -0.944908 11.045780 4.894976 45 1 0 -0.214880 10.059260 6.173890 46 1 0 -0.487697 6.482563 3.612514 47 1 0 -2.263822 6.495546 3.598433 48 1 0 -1.361991 7.422319 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898223 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651714 4.243820 4.788020 0.000000 5 N 5.467710 3.874773 5.517439 2.839275 0.000000 6 N 5.980937 5.183571 6.110326 3.095113 1.352187 7 N 7.656837 5.292451 5.429641 4.451808 2.190483 8 N 2.553376 5.242919 7.426026 2.770073 4.368852 9 N 9.349628 12.645412 13.141402 8.990539 10.099252 10 C 7.258055 5.827217 6.012604 4.043215 2.083044 11 C 6.608451 3.987043 5.080808 3.766894 1.344796 12 C 4.095288 3.022239 5.800695 2.419285 1.446805 13 C 4.035220 2.884879 4.878794 1.403529 2.488044 14 C 2.848384 2.997893 5.891185 2.440629 3.845751 15 C 3.718432 3.811352 5.632909 2.950481 5.044452 16 C 1.733991 4.213247 7.179883 2.946272 4.275533 17 C 1.718385 6.313914 9.541752 4.990245 5.932939 18 C 2.539956 6.324291 8.795397 4.084167 5.335109 19 C 8.192654 11.533665 12.246716 7.961041 9.107204 20 C 3.986522 7.605648 9.489520 4.752157 6.026648 21 C 4.705035 8.677404 10.826698 6.061866 6.995368 22 C 6.079276 9.900618 11.619287 6.943356 7.894103 23 C 6.761464 10.172636 11.207513 6.746076 7.943105 24 C 6.292606 9.280975 9.921617 5.599770 7.103984 25 C 4.975589 7.967602 8.991503 4.470804 6.097226 26 C 5.263408 2.374592 3.622209 2.357377 2.980398 27 C 6.428859 3.623147 2.346651 2.644331 3.598710 28 C 7.598820 4.075782 1.343872 4.028685 4.599910 29 C 7.840698 3.615033 2.350686 4.942085 5.074838 30 C 6.919825 2.342500 3.607503 4.794217 4.654761 31 C 5.596000 1.355226 4.064710 3.683677 3.645334 32 H 8.055195 6.902149 6.646284 4.771603 3.124542 33 H 6.773019 3.363725 4.866833 4.242390 2.133717 34 H 4.137096 4.783508 5.734886 0.973612 3.220972 35 H 2.847016 2.274163 6.228898 3.356793 4.117597 36 H 2.454658 7.224216 10.620509 6.052888 6.858151 37 H 4.432946 8.679514 11.347467 6.562147 7.241062 38 H 6.778575 10.754685 12.658058 7.960292 8.731882 39 H 7.115230 9.727605 9.768477 5.788754 7.436661 40 H 4.914428 7.362408 7.999875 3.634383 5.621254 41 H 6.572388 4.511610 2.587768 2.245259 3.715918 42 H 8.874971 4.501433 2.594888 5.985302 6.036771 43 H 7.357880 2.554768 4.505993 5.763640 5.389102 44 H 4.133555 2.332079 6.139422 3.359860 2.075979 45 H 3.537290 3.865446 6.737774 2.713017 2.044065 46 H 4.210346 4.653573 5.518552 2.610550 5.164437 47 H 3.469079 4.387680 6.610601 3.935655 5.954224 48 H 4.613161 3.478442 4.914703 3.343577 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460417 6.420469 0.000000 9 N 9.116888 11.207306 7.625279 0.000000 10 C 1.319937 1.359456 5.744937 9.896405 0.000000 11 C 2.203771 1.320711 5.643265 11.272430 2.087476 12 C 2.435967 3.601450 3.344785 9.964563 3.472921 13 C 3.302851 4.373176 2.957476 9.972371 4.272887 14 C 4.627970 5.867187 2.474982 10.038554 5.724097 15 C 5.746777 6.875621 3.182853 10.375913 6.758257 16 C 4.746862 6.430659 1.302565 8.885692 6.005723 17 C 6.066894 8.062176 2.305054 7.760439 7.385184 18 C 5.264123 7.371729 1.379584 6.862648 6.569627 19 C 8.192996 10.340584 6.483007 1.159674 9.058084 20 C 5.627539 7.855878 2.463289 5.387986 6.854585 21 C 6.510496 8.763971 3.726258 4.831169 7.699700 22 C 7.218860 9.473945 4.871044 3.508476 8.300552 23 C 7.146152 9.356997 5.080084 2.595374 8.131543 24 C 6.348364 8.508579 4.247554 3.510072 7.330928 25 C 5.538181 7.718953 2.868358 4.832886 6.652077 26 C 4.004161 4.280321 4.423048 11.315680 4.599593 27 C 4.347258 4.330502 5.191421 11.492871 4.675796 28 C 5.411833 4.865318 6.542584 12.808403 5.491967 29 C 6.105383 5.330988 7.211512 13.891273 6.172538 30 C 5.867041 5.286404 6.683486 13.754287 6.114783 31 C 4.884797 4.780516 5.352268 12.531479 5.377495 32 H 2.098956 2.151016 6.376298 9.609642 1.080719 33 H 3.231882 2.148044 6.120382 12.211295 3.147165 34 H 3.246999 4.988279 1.938004 8.134171 4.363473 35 H 5.105910 6.106399 3.316772 10.932318 6.143111 36 H 6.937391 8.959969 3.347606 7.717571 8.244895 37 H 6.873967 9.084602 4.065373 5.634831 8.089762 38 H 8.036591 10.276374 5.828175 3.489840 9.088420 39 H 6.612180 8.655805 4.887886 3.492755 7.471136 40 H 5.152389 7.215989 2.524631 5.646796 6.236303 41 H 4.136828 4.399840 4.942386 10.693292 4.476104 42 H 7.042150 6.038797 8.286359 14.894316 6.981656 43 H 6.665481 5.967934 7.441369 14.662577 6.889528 44 H 3.260245 3.972115 4.039227 10.879048 4.124441 45 H 2.515568 4.194343 2.734795 9.116745 3.750673 46 H 5.640305 6.899316 3.003170 9.652911 6.634622 47 H 6.653139 7.873722 3.486193 10.574150 7.728606 48 H 6.077404 6.861586 4.185588 11.333099 6.940694 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549912 1.563998 0.000000 15 C 5.837062 3.921435 2.559830 1.535488 0.000000 16 C 5.440853 2.967382 2.521408 1.506384 2.487597 17 C 7.217641 4.773395 4.810863 3.917144 4.684918 18 C 6.661515 4.353964 4.257715 3.669281 4.360462 19 C 10.318108 8.893445 8.893374 8.911167 9.277894 20 C 7.362455 5.317674 5.263315 4.931989 5.495730 21 C 8.331499 6.337377 6.493738 6.138071 6.787770 22 C 9.200992 7.409586 7.556365 7.334693 7.902968 23 C 9.203201 7.604154 7.591239 7.529403 7.943137 24 C 8.334777 6.780070 6.573044 6.590071 6.879367 25 C 7.371516 5.594236 5.324935 5.230489 5.568355 26 C 3.217759 2.512151 1.526223 2.538038 3.004371 27 C 3.596453 3.566525 2.532743 3.629382 3.683207 28 C 4.231161 4.701402 3.806290 4.779446 4.687019 29 C 4.541344 5.062999 4.350545 5.133883 5.128782 30 C 4.241794 4.382732 3.848985 4.427803 4.661910 31 C 3.585085 3.107797 2.563065 3.125048 3.627287 32 H 3.130872 4.459240 5.201470 6.632941 7.612554 33 H 1.080515 2.856853 3.532137 4.814540 5.835173 34 H 4.351471 2.648788 1.924642 2.495956 3.085106 35 H 4.879910 2.752049 2.166736 1.092269 2.154949 36 H 8.142244 5.731521 5.869894 4.953888 5.684893 37 H 8.570735 6.485537 6.781901 6.303520 7.067794 38 H 10.029312 8.262033 8.512846 8.264404 8.883783 39 H 8.587134 7.243822 6.918265 7.065651 7.216562 40 H 6.837637 5.128038 4.621415 4.608454 4.789184 41 H 3.895078 3.805296 2.724305 3.871269 3.833711 42 H 5.364973 6.107475 5.433379 6.185749 6.097070 43 H 4.901135 5.065831 4.698201 5.102195 5.375194 44 H 2.739454 1.090525 2.189892 2.811052 4.229418 45 H 3.310252 1.090397 2.180603 2.759722 4.196318 46 H 6.013990 4.218064 2.779555 2.168797 1.091947 47 H 6.795742 4.716550 3.511109 2.172221 1.092441 48 H 5.800295 4.242882 2.824221 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735586 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717084 3.035110 2.503617 3.719898 1.400048 22 C 5.973011 4.411851 3.775559 2.453673 2.420809 23 C 6.316787 5.203120 4.267287 1.435700 2.792614 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720910 1.399619 26 C 3.866604 6.243162 5.750363 10.265593 6.752707 27 C 4.883016 7.242769 6.558776 10.508383 7.369654 28 C 6.138799 8.536364 7.912792 11.845065 8.751331 29 C 6.585604 8.990816 8.553177 12.888439 9.542916 30 C 5.873505 8.211967 7.955601 12.700160 9.081660 31 C 4.526806 6.845979 6.598001 11.456134 7.748369 32 H 6.799646 7.999894 7.096281 8.866489 7.171570 33 H 5.699181 7.612363 7.191526 11.226173 8.044370 34 H 2.462898 4.205587 3.185709 7.077237 3.780439 35 H 2.119923 4.266240 4.328776 9.791507 5.699084 36 H 3.490189 1.079737 2.208319 6.610867 2.939438 37 H 4.822914 2.753821 2.728975 4.585131 2.160759 38 H 6.860114 5.077917 4.649084 2.674428 3.403840 39 H 6.179638 5.875499 4.633399 2.675656 3.403792 40 H 3.777272 4.022339 2.685851 4.594619 2.150442 41 H 4.905382 7.146767 6.288543 9.751884 6.912502 42 H 7.650970 10.058721 9.631162 13.907540 10.615003 43 H 6.516477 8.769538 8.653841 13.590482 9.854896 44 H 3.359465 5.097883 4.953250 9.791508 6.061276 45 H 2.575755 3.926623 3.505862 8.032549 4.421637 46 H 2.771999 4.808305 4.204384 8.591974 5.104572 47 H 2.697882 4.501963 4.416664 9.466624 5.610874 48 H 3.440267 5.717017 5.413288 10.251235 6.539395 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008376 9.046003 9.003613 7.910639 6.707496 27 C 8.683866 9.587467 9.346250 8.140963 7.064478 28 C 10.067086 10.970993 10.707357 9.482126 8.429802 29 C 10.820959 11.824533 11.687969 10.518371 9.384629 30 C 10.294406 11.398310 11.424181 10.348662 9.125607 31 C 8.937426 10.065572 10.151222 9.126063 7.870816 32 H 7.926448 8.358604 8.084710 7.338376 6.851662 33 H 9.043238 9.999699 10.059170 9.171723 8.125498 34 H 5.098519 5.984124 5.823894 4.714530 3.533816 35 H 6.793270 8.061612 8.386631 7.535243 6.162735 36 H 2.942358 4.261480 5.271869 5.280239 4.280309 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245481 9.034178 8.660981 7.402981 6.428276 42 H 11.899083 12.891580 12.727157 11.538000 10.426081 43 H 11.020430 12.176496 12.285895 11.256882 10.001141 44 H 6.998497 8.151147 8.472261 7.719740 6.495240 45 H 5.339977 6.428720 6.725898 6.025097 4.851168 46 H 6.463405 7.450191 7.320489 6.160228 4.928937 47 H 6.816525 7.973380 8.115791 7.142572 5.826629 48 H 7.844924 8.947015 8.939306 7.825647 6.543501 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571978 5.508201 6.292253 7.062095 7.112993 33 H 3.039450 3.519036 3.894041 3.885994 3.446281 34 H 3.197161 3.608523 4.993064 5.876728 5.635444 35 H 2.757148 4.038901 4.997522 5.053975 4.097897 36 H 7.296656 8.317845 9.606330 10.030241 9.206812 37 H 8.305370 9.121408 10.489997 11.129288 10.478451 38 H 10.017190 10.603377 11.987687 12.810998 12.339061 39 H 8.138888 8.185049 9.473539 10.602765 10.574518 40 H 5.903061 6.145385 7.489167 8.493098 8.325130 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987474 4.922259 4.980829 4.053179 45 H 3.461189 4.469660 5.690331 6.120462 5.429147 46 H 3.332306 3.678801 4.772515 5.478572 5.250830 47 H 4.011282 4.743903 5.668825 5.992895 5.429105 48 H 2.669411 3.205995 3.958340 4.274007 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416077 0.000000 33 H 2.987655 4.161772 0.000000 34 H 4.435531 4.999072 4.917494 0.000000 35 H 2.822259 7.126008 4.727874 3.497592 0.000000 36 H 7.843303 8.811896 8.542835 5.245352 5.211422 37 H 9.099607 8.383390 9.217227 5.628653 6.805511 38 H 10.991842 9.103722 10.832858 7.004682 8.928714 39 H 9.428033 7.388077 9.449318 5.000136 8.073206 40 H 7.128110 6.501717 7.550406 2.758978 5.623682 41 H 3.366856 5.163979 4.095522 3.167665 4.521611 42 H 3.386798 7.822907 4.648130 6.929941 6.061525 43 H 2.135388 7.906606 3.970822 6.557122 4.570427 44 H 2.817156 5.159666 2.705668 3.630507 2.567502 45 H 4.112119 4.598773 3.800785 2.535811 3.068469 46 H 4.260270 7.381406 6.168686 2.655963 3.061226 47 H 4.435387 8.581591 6.759707 3.899528 2.514259 48 H 3.079919 7.835961 5.637732 3.749935 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727128 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794611 10.072386 7.344529 5.464483 42 H 11.094230 12.212383 13.882496 11.581776 9.514913 43 H 9.715161 11.120605 13.085377 11.535281 9.242368 44 H 5.988223 7.000937 8.947583 8.244590 6.076743 45 H 4.832406 5.444020 7.240916 6.600405 4.560037 46 H 5.819323 6.901120 8.477539 6.381337 4.040916 47 H 5.394064 7.007694 8.907840 7.553401 5.155211 48 H 6.714878 8.126432 9.937831 8.087015 5.700767 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977608 4.533253 0.000000 45 H 4.538871 7.175541 6.084901 1.772508 0.000000 46 H 3.518088 6.438937 6.085559 4.762006 4.407702 47 H 4.912424 6.912923 6.010017 4.911740 4.850896 48 H 3.563372 5.175707 4.578553 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5403445427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4978909908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000380 0.000013 0.000001 Rot= 1.000000 0.000000 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2406 73. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 0.000000019 0.000001301 0.000000660 2 9 0.000000441 0.000001576 0.000001044 3 9 -0.000001015 0.000000099 -0.000000379 4 8 -0.000000182 -0.000000212 -0.000000144 5 7 0.000001730 0.000000029 0.000000202 6 7 0.000001054 -0.000001365 0.000000130 7 7 0.000001540 -0.000000884 -0.000000178 8 7 -0.000000343 0.000000219 -0.000000139 9 7 -0.000000270 -0.000002744 -0.000001759 10 6 0.000001122 -0.000001255 -0.000000180 11 6 0.000001190 -0.000000343 0.000000470 12 6 0.000000865 0.000000402 0.000000459 13 6 -0.000000118 0.000000527 0.000000233 14 6 -0.000000795 0.000001016 0.000000368 15 6 -0.000001361 0.000001357 0.000000235 16 6 -0.000000026 0.000000785 0.000000374 17 6 0.000000006 0.000000750 0.000000464 18 6 -0.000000017 0.000000174 0.000000099 19 6 -0.000000098 -0.000002507 -0.000001583 20 6 -0.000000109 -0.000000556 -0.000000397 21 6 0.000000253 -0.000000626 -0.000000008 22 6 0.000000169 -0.000001288 -0.000000630 23 6 -0.000000152 -0.000001666 -0.000001155 24 6 -0.000000396 -0.000001584 -0.000001027 25 6 -0.000000461 -0.000001159 -0.000000796 26 6 -0.000000178 0.000000576 0.000000317 27 6 -0.000000662 0.000000216 -0.000000013 28 6 -0.000000632 0.000000443 -0.000000015 29 6 -0.000000522 0.000001001 0.000000378 30 6 -0.000000199 0.000001379 0.000000868 31 6 -0.000000065 0.000001276 0.000000773 32 1 0.000001689 -0.000001894 -0.000000424 33 1 0.000001470 0.000000166 0.000000719 34 1 -0.000000323 -0.000000177 -0.000000433 35 1 -0.000000060 0.000001373 0.000000805 36 1 0.000000252 0.000000750 0.000000630 37 1 0.000000611 -0.000000336 0.000000028 38 1 0.000000516 -0.000001377 -0.000000602 39 1 -0.000000859 -0.000001933 -0.000001461 40 1 -0.000000791 -0.000000860 -0.000000851 41 1 -0.000000677 -0.000000185 -0.000000388 42 1 -0.000000582 0.000001202 0.000000418 43 1 0.000000053 0.000001879 0.000001125 44 1 0.000001051 0.000000695 0.000000870 45 1 0.000000899 0.000000026 0.000000445 46 1 -0.000001326 0.000000661 -0.000000139 47 1 -0.000001370 0.000001680 0.000000337 48 1 -0.000001343 0.000001390 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002744 RMS 0.000000900 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 0.000000423 RMS 0.000000091 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 28 29 30 31 32 33 34 35 36 37 38 39 40 19 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= -6.26D-09 DEPred=-6.19D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00081 0.00169 0.00209 0.00364 Eigenvalues --- 0.00570 0.00765 0.00878 0.01019 0.01056 Eigenvalues --- 0.01373 0.01452 0.01583 0.01759 0.01815 Eigenvalues --- 0.01932 0.02016 0.02041 0.02121 0.02143 Eigenvalues --- 0.02182 0.02189 0.02197 0.02246 0.02265 Eigenvalues --- 0.02271 0.02289 0.02311 0.02472 0.02589 Eigenvalues --- 0.02701 0.02868 0.02978 0.03521 0.03961 Eigenvalues --- 0.04355 0.04749 0.04820 0.05069 0.05396 Eigenvalues --- 0.05514 0.05597 0.05607 0.05832 0.06923 Eigenvalues --- 0.07319 0.07676 0.07950 0.09133 0.09703 Eigenvalues --- 0.10507 0.12384 0.13669 0.13952 0.14402 Eigenvalues --- 0.14715 0.14986 0.15484 0.15587 0.15686 Eigenvalues --- 0.15803 0.15936 0.15990 0.16025 0.16404 Eigenvalues --- 0.16996 0.17679 0.18239 0.19378 0.19857 Eigenvalues --- 0.20393 0.21639 0.21693 0.22011 0.22347 Eigenvalues --- 0.22491 0.23217 0.23309 0.23509 0.23783 Eigenvalues --- 0.24248 0.24851 0.24961 0.25586 0.26614 Eigenvalues --- 0.27107 0.27585 0.28731 0.29614 0.30423 Eigenvalues --- 0.31059 0.31755 0.32974 0.33166 0.33747 Eigenvalues --- 0.34349 0.34422 0.34546 0.34940 0.35023 Eigenvalues --- 0.35353 0.35419 0.35522 0.35629 0.35661 Eigenvalues --- 0.35766 0.35892 0.36110 0.36465 0.36631 Eigenvalues --- 0.36896 0.38052 0.38701 0.39276 0.39916 Eigenvalues --- 0.41129 0.42413 0.42888 0.43047 0.44277 Eigenvalues --- 0.44969 0.46008 0.46509 0.46704 0.47302 Eigenvalues --- 0.48038 0.48140 0.48786 0.49629 0.50486 Eigenvalues --- 0.51965 0.52303 0.53121 0.55104 0.58894 Eigenvalues --- 0.60227 0.64786 1.23617 Eigenvalue 1 is 3.63D-08 Eigenvector: D19 D18 D17 D93 D70 1 -0.25748 -0.22685 -0.21744 -0.20958 0.20435 D29 D76 D105 D77 D45 1 -0.19067 -0.18471 -0.18159 -0.17508 0.16800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-3.69945484D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60372 0.00762 0.34205 0.04011 0.00650 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27678 R2 3.24728 0.00000 0.00000 0.00001 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 -0.00001 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00001 0.00001 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00001 0.00001 2.14428 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 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0.00000 0.00000 0.00000 2.04195 D51 -1.06656 0.00000 0.00000 0.00001 0.00001 -1.06655 D52 -2.13224 0.00000 0.00000 0.00000 0.00000 -2.13225 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04243 D54 1.00525 0.00000 0.00000 -0.00001 -0.00001 1.00525 D55 3.10225 0.00000 0.00000 -0.00001 -0.00001 3.10225 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13325 0.00000 0.00000 0.00000 0.00000 -1.13326 D58 0.96374 0.00000 0.00000 0.00000 0.00000 0.96374 D59 3.05515 0.00000 0.00000 0.00000 0.00000 3.05516 D60 3.08315 0.00000 0.00000 0.00000 0.00000 3.08315 D61 -1.10304 0.00000 0.00000 0.00000 0.00000 -1.10304 D62 0.98838 0.00000 0.00000 0.00000 0.00000 0.98838 D63 2.36830 0.00000 0.00000 0.00001 0.00001 2.36830 D64 -0.78807 0.00000 0.00000 0.00001 0.00001 -0.78807 D65 -1.76650 0.00000 0.00000 0.00000 0.00000 -1.76650 D66 1.36032 0.00000 0.00000 0.00001 0.00000 1.36032 D67 0.30830 0.00000 0.00000 0.00001 0.00001 0.30831 D68 -2.84807 0.00000 0.00000 0.00001 0.00001 -2.84806 D69 -0.01462 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-3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 0.00001 0.00001 3.13875 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00693 0.00000 0.00000 0.00001 0.00001 0.00694 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 -0.00003 -0.00003 3.14084 D94 0.00209 0.00000 0.00000 -0.00002 -0.00002 0.00207 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00457 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00312 D101 -3.10887 0.00000 0.00000 0.00001 0.00001 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13655 D105 -0.02329 0.00000 0.00000 -0.00002 -0.00002 -0.02332 D106 3.10759 0.00000 0.00000 -0.00001 -0.00001 3.10758 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00001 0.00001 0.00462 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.490840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992084 7.926238 6.673685 2 9 0 -2.014852 10.809337 2.836357 3 9 0 2.403545 9.481257 -0.007327 4 8 0 1.073339 8.394754 4.462039 5 7 0 1.118717 11.163835 5.087788 6 7 0 2.143214 10.900690 5.930148 7 7 0 2.713886 12.533217 4.472617 8 7 0 -0.509820 7.358305 6.485090 9 7 0 3.787354 4.284510 11.983361 10 6 0 3.070900 11.746371 5.522157 11 6 0 1.479633 12.132286 4.227369 12 6 0 -0.105599 10.394858 5.142188 13 6 0 -0.065289 9.168645 4.189072 14 6 0 -1.364261 8.316376 4.369064 15 6 0 -1.369583 7.100428 3.431431 16 6 0 -1.497254 7.857344 5.797627 17 6 0 -2.208342 7.236657 8.038632 18 6 0 -0.889734 7.008747 7.764434 19 6 0 2.997173 4.747534 11.271976 20 6 0 0.110859 6.432162 8.681634 21 6 0 -0.107465 6.402918 10.064245 22 6 0 0.833227 5.848452 10.917207 23 6 0 2.017862 5.319956 10.391906 24 6 0 2.251828 5.352217 9.013050 25 6 0 1.301847 5.905478 8.168720 26 6 0 0.057827 9.654017 2.747334 27 6 0 1.183259 9.331020 1.991449 28 6 0 1.306130 9.807538 0.696385 29 6 0 0.343022 10.607161 0.103588 30 6 0 -0.785402 10.935825 0.846442 31 6 0 -0.906459 10.458283 2.140035 32 1 0 4.037422 11.801997 6.002463 33 1 0 0.820440 12.508954 3.458540 34 1 0 0.916364 7.957475 5.317645 35 1 0 -2.220425 8.952030 4.132466 36 1 0 -2.756583 7.023079 8.943979 37 1 0 -1.010501 6.831445 10.484964 38 1 0 0.658948 5.831165 11.986862 39 1 0 3.171027 4.943571 8.609188 40 1 0 1.477138 5.927216 7.099643 41 1 0 1.959033 8.713505 2.423623 42 1 0 0.474314 10.962701 -0.911103 43 1 0 -1.570809 11.558105 0.434484 44 1 0 -0.944914 11.045763 4.894968 45 1 0 -0.214873 10.059243 6.173879 46 1 0 -0.487667 6.482551 3.612539 47 1 0 -2.263792 6.495514 3.598451 48 1 0 -1.361965 7.422277 2.387667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898196 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651726 4.243816 4.788023 0.000000 5 N 5.467703 3.874772 5.517431 2.839265 0.000000 6 N 5.980928 5.183571 6.110333 3.095108 1.352188 7 N 7.656830 5.292454 5.429610 4.451784 2.190481 8 N 2.553380 5.242900 7.426042 2.770083 4.368826 9 N 9.349633 12.645420 13.141450 8.990566 10.099291 10 C 7.258044 5.827215 6.012595 4.043196 2.083038 11 C 6.608445 3.987045 5.080769 3.766867 1.344797 12 C 4.095286 3.022234 5.800687 2.419280 1.446800 13 C 4.035220 2.884875 4.878794 1.403528 2.488039 14 C 2.848385 2.997885 5.891188 2.440632 3.845745 15 C 3.718425 3.811364 5.632930 2.950476 5.044446 16 C 1.733995 4.213228 7.179890 2.946279 4.275518 17 C 1.718388 6.313886 9.541760 4.990255 5.932919 18 C 2.539961 6.324265 8.795411 4.084175 5.335079 19 C 8.192658 11.533669 12.246762 7.961067 9.107233 20 C 3.986525 7.605628 9.489543 4.752170 6.026627 21 C 4.705043 8.677386 10.826722 6.061884 6.995354 22 C 6.079283 9.900610 11.619320 6.943379 7.894107 23 C 6.761467 10.172631 11.207552 6.746098 7.943114 24 C 6.292601 9.280962 9.921653 5.599784 7.103980 25 C 4.975585 7.967586 8.991533 4.470816 6.097212 26 C 5.263403 2.374592 3.622208 2.357376 2.980396 27 C 6.428860 3.623148 2.346651 2.644332 3.598706 28 C 7.598819 4.075782 1.343871 4.028684 4.599900 29 C 7.840692 3.615034 2.350685 4.942084 5.074823 30 C 6.919813 2.342500 3.607503 4.794215 4.654746 31 C 5.595986 1.355226 4.064710 3.683674 3.645324 32 H 8.055185 6.902146 6.646274 4.771582 3.124536 33 H 6.773019 3.363731 4.866765 4.242359 2.133721 34 H 4.137123 4.783507 5.734888 0.973610 3.220951 35 H 2.847015 2.274148 6.228890 3.356793 4.117595 36 H 2.454667 7.224193 10.620519 6.052899 6.858134 37 H 4.432955 8.679489 11.347483 6.562161 7.241041 38 H 6.778585 10.754680 12.658094 7.960319 8.731894 39 H 7.115224 9.727596 9.768518 5.788766 7.436660 40 H 4.914415 7.362385 7.999903 3.634385 5.621228 41 H 6.572395 4.511610 2.587769 2.245260 3.715915 42 H 8.874966 4.501435 2.594884 5.985301 6.036754 43 H 7.357860 2.554764 4.505995 5.763636 5.389084 44 H 4.133542 2.332069 6.139410 3.359855 2.075980 45 H 3.537289 3.865439 6.737766 2.713008 2.044059 46 H 4.210339 4.653583 5.518584 2.610538 5.164421 47 H 3.469070 4.387691 6.610623 3.935651 5.954218 48 H 4.613156 3.478471 4.914719 3.343566 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261683 0.000000 8 N 4.460386 6.420439 0.000000 9 N 9.116931 11.207354 7.625281 0.000000 10 C 1.319937 1.359457 5.744904 9.896455 0.000000 11 C 2.203776 1.320709 5.643236 11.272470 2.087472 12 C 2.435961 3.601443 3.344763 9.964592 3.472911 13 C 3.302849 4.373163 2.957471 9.972391 4.272876 14 C 4.627963 5.867175 2.474982 10.038556 5.724084 15 C 5.746767 6.875608 3.182850 10.375881 6.758241 16 C 4.746845 6.430641 1.302563 8.885693 6.005702 17 C 6.066868 8.062155 2.305052 7.760439 7.385158 18 C 5.264086 7.371696 1.379581 6.862650 6.569590 19 C 8.193027 10.340619 6.483008 1.159675 9.058121 20 C 5.627511 7.855854 2.463288 5.387989 6.854557 21 C 6.510474 8.763955 3.726259 4.831177 7.699679 22 C 7.218859 9.473949 4.871047 3.508484 8.300553 23 C 7.146159 9.357007 5.080084 2.595376 8.131553 24 C 6.348357 8.508572 4.247549 3.510069 7.330922 25 C 5.538163 7.718935 2.868354 4.832884 6.652057 26 C 4.004166 4.280308 4.423047 11.315705 4.599587 27 C 4.347267 4.330482 5.191429 11.492906 4.675790 28 C 5.411836 4.865288 6.542593 12.808441 5.491954 29 C 6.105379 5.330957 7.211517 13.891305 6.172521 30 C 5.867035 5.286380 6.683483 13.754310 6.114766 31 C 4.884792 4.780501 5.352260 12.531497 5.377482 32 H 2.098954 2.151014 6.376263 9.609698 1.080718 33 H 3.231887 2.148040 6.120358 12.211333 3.147161 34 H 3.246974 4.988244 1.938023 8.134189 4.363437 35 H 5.105907 6.106392 3.316770 10.932324 6.143102 36 H 6.937366 8.959951 3.347603 7.717559 8.244871 37 H 6.873937 9.084579 4.065372 5.634845 8.089733 38 H 8.036598 10.276388 5.828179 3.489853 9.088431 39 H 6.612180 8.655803 4.887880 3.492745 7.471136 40 H 5.152360 7.215959 2.524618 5.646794 6.236273 41 H 4.136837 4.399816 4.942400 10.693332 4.476096 42 H 7.042144 6.038762 8.286366 14.894351 6.981636 43 H 6.665470 5.967912 7.441361 14.662594 6.889509 44 H 3.260243 3.972117 4.039201 10.879073 4.124438 45 H 2.515554 4.194338 2.734760 9.116768 3.750660 46 H 5.640284 6.899292 3.003163 9.652867 6.634594 47 H 6.653127 7.873710 3.486189 10.574102 7.728589 48 H 6.077402 6.861580 4.185585 11.333067 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342367 1.553594 0.000000 14 C 4.761194 2.549910 1.563997 0.000000 15 C 5.837049 3.921431 2.559830 1.535485 0.000000 16 C 5.440836 2.967371 2.521405 1.506383 2.487590 17 C 7.217622 4.773380 4.810859 3.917142 4.684910 18 C 6.661485 4.353940 4.257709 3.669279 4.360456 19 C 10.318138 8.893468 8.893392 8.911169 9.277867 20 C 7.362433 5.317659 5.263315 4.931988 5.495719 21 C 8.331486 6.337369 6.493742 6.138074 6.787761 22 C 9.200997 7.409592 7.556376 7.334698 7.902953 23 C 9.203209 7.604161 7.591250 7.529404 7.943116 24 C 8.334769 6.780064 6.573045 6.590065 6.879341 25 C 7.371498 5.594224 5.324933 5.230483 5.568335 26 C 3.217739 2.512146 1.526222 2.538036 3.004382 27 C 3.596423 3.566519 2.532743 3.629382 3.683218 28 C 4.231123 4.701392 3.806289 4.779448 4.687042 29 C 4.541306 5.062985 4.350543 5.133886 5.128814 30 C 4.241764 4.382716 3.848982 4.427804 4.661942 31 C 3.585064 3.107784 2.563062 3.125046 3.627310 32 H 3.130868 4.459230 5.201458 6.632927 7.612534 33 H 1.080514 2.856854 3.532118 4.814528 5.835160 34 H 4.351439 2.648779 1.924643 2.495970 3.085108 35 H 4.879904 2.752051 2.166734 1.092269 2.154951 36 H 8.142231 5.731512 5.869894 4.953890 5.684887 37 H 8.570716 6.485524 6.781901 6.303523 7.067788 38 H 10.029326 8.262046 8.512862 8.264412 8.883770 39 H 8.587128 7.243818 6.918267 7.065643 7.216533 40 H 6.837606 5.128013 4.621403 4.608438 4.789157 41 H 3.895046 3.805292 2.724306 3.871270 3.833716 42 H 5.364931 6.107460 5.433377 6.185753 6.097106 43 H 4.901107 5.065813 4.698195 5.102194 5.375227 44 H 2.739461 1.090525 2.189887 2.811046 4.229416 45 H 3.310250 1.090397 2.180596 2.759717 4.196304 46 H 6.013966 4.218051 2.779549 2.168793 1.091947 47 H 6.795731 4.716547 3.511108 2.172221 1.092440 48 H 5.800290 4.242886 2.824222 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226551 1.365963 0.000000 19 C 7.735586 6.614199 5.702979 0.000000 20 C 3.596480 2.537589 1.474752 4.228315 0.000000 21 C 4.717086 3.035113 2.503618 3.719904 1.400048 22 C 5.973014 4.411853 3.775561 2.453679 2.420810 23 C 6.316786 5.203118 4.267287 1.435701 2.792614 24 C 5.538071 4.938999 3.764644 2.454368 2.420716 25 C 4.155338 3.756379 2.486700 3.720908 1.399618 26 C 3.866601 6.243156 5.750359 10.265615 6.752710 27 C 4.883018 7.242772 6.558781 10.508416 7.369668 28 C 6.138802 8.536366 7.912798 11.845100 8.751345 29 C 6.585605 8.990811 8.553177 12.888469 9.542923 30 C 5.873500 8.211955 7.955591 12.700179 9.081657 31 C 4.526798 6.845964 6.597988 11.456148 7.748361 32 H 6.799624 7.999867 7.096242 8.866528 7.171539 33 H 5.699168 7.612351 7.191502 11.226201 8.044353 34 H 2.462917 4.205608 3.185726 7.077255 3.780455 35 H 2.119923 4.266238 4.328773 9.791512 5.699083 36 H 3.490191 1.079739 2.208315 6.610853 2.939427 37 H 4.822917 2.753826 2.728975 4.585141 2.160757 38 H 6.860120 5.077920 4.649087 2.674437 3.403840 39 H 6.179627 5.875490 4.633393 2.675648 3.403789 40 H 3.777254 4.022325 2.685840 4.594618 2.150439 41 H 4.905388 7.146777 6.288556 9.751923 6.912523 42 H 7.650972 10.058718 9.631164 13.907571 10.615012 43 H 6.516467 8.769517 8.653825 13.590495 9.854886 44 H 3.359448 5.097859 4.953220 9.791525 6.061255 45 H 2.575739 3.926604 3.505828 8.032564 4.421612 46 H 2.771990 4.808295 4.204375 8.591935 5.104556 47 H 2.697876 4.501953 4.416657 9.466582 5.610859 48 H 3.440263 5.717011 5.413282 10.251208 6.539385 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407734 1.399503 0.000000 24 C 2.788413 2.425797 1.398937 0.000000 25 C 2.413841 2.788735 2.407919 1.386165 0.000000 26 C 8.008381 9.046016 9.003628 7.910647 6.707500 27 C 8.683882 9.587490 9.346277 8.140983 7.064494 28 C 10.067100 10.971017 10.707385 9.482150 8.429821 29 C 10.820965 11.824549 11.687990 10.518388 9.384643 30 C 10.294403 11.398317 11.424192 10.348668 9.125609 31 C 8.937420 10.065575 10.151228 9.126063 7.870812 32 H 7.926426 8.358605 8.084719 7.338368 6.851640 33 H 9.043231 9.999708 10.059179 9.171715 8.125481 34 H 5.098538 5.984144 5.823910 4.714536 3.533825 35 H 6.793274 8.061619 8.386634 7.535237 6.162729 36 H 2.942349 4.261469 5.271854 5.280220 4.280294 37 H 1.084487 2.133645 3.385888 3.872652 3.401375 38 H 2.147265 1.083897 2.156818 3.407376 3.872603 39 H 3.872389 3.407502 2.156279 1.083985 2.147815 40 H 3.395016 3.872289 3.391187 2.142871 1.083571 41 H 8.245504 9.034209 8.661015 7.403009 6.428300 42 H 11.899090 12.891597 12.727181 11.538020 10.426097 43 H 11.020419 12.176494 12.285899 11.256882 10.001137 44 H 6.998483 8.151147 8.472263 7.719730 6.495223 45 H 5.339963 6.428720 6.725898 6.025082 4.851144 46 H 6.463390 7.450169 7.320459 6.160195 4.928910 47 H 6.816511 7.973357 8.115759 7.142537 5.826602 48 H 7.844916 8.947002 8.939286 7.825621 6.543481 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824749 2.428693 1.385056 0.000000 30 C 2.442837 2.786048 2.381188 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393843 1.384227 32 H 5.571971 5.508194 6.292240 7.062078 7.112976 33 H 3.039417 3.518985 3.893975 3.885929 3.446232 34 H 3.197162 3.608524 4.993065 5.876729 5.635444 35 H 2.757138 4.038893 4.997514 5.053967 4.097888 36 H 7.296653 8.317849 9.606334 10.030239 9.206803 37 H 8.305369 9.121417 10.490004 11.129286 10.478440 38 H 10.017207 10.603404 11.987713 12.811016 12.339070 39 H 8.138898 8.185072 9.473567 10.602787 10.574529 40 H 5.903057 6.145396 7.489183 8.493108 8.325129 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083164 2.162538 43 H 3.409879 3.868971 3.377847 2.162530 1.083423 44 H 2.748596 3.987467 4.922246 4.980811 4.053158 45 H 3.461183 4.469654 5.690321 6.120449 5.429133 46 H 3.332318 3.678819 4.772547 5.478612 5.250866 47 H 4.011292 4.743914 5.668848 5.992928 5.429139 48 H 2.669426 3.206003 3.958363 4.274048 3.879797 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987623 4.161767 0.000000 34 H 4.435530 4.999033 4.917462 0.000000 35 H 2.822248 7.125998 4.727869 3.497604 0.000000 36 H 7.843292 8.811871 8.542831 5.245372 5.211427 37 H 9.099594 8.383360 9.217217 5.628670 6.805514 38 H 10.991848 9.103733 10.832877 7.004706 8.928724 39 H 9.428037 7.388076 9.449310 5.000138 8.073198 40 H 7.128100 6.501685 7.550375 2.758973 5.623665 41 H 3.366856 5.163969 4.095471 3.167665 4.521605 42 H 3.386800 7.822886 4.648062 6.929942 6.061518 43 H 2.135386 7.906588 3.970781 6.557120 4.570416 44 H 2.817139 5.159662 2.705685 3.630501 2.567500 45 H 4.112107 4.598759 3.800793 2.535797 3.068473 46 H 4.260293 7.381373 6.168662 2.655953 3.061226 47 H 4.435410 8.581570 6.759699 3.899532 2.514264 48 H 3.079958 7.835948 5.637725 3.749932 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727118 2.458316 0.000000 39 H 6.290707 4.956589 4.301981 0.000000 40 H 4.746249 4.297252 4.956165 2.472962 0.000000 41 H 8.222506 8.794629 10.072420 7.344559 5.464502 42 H 11.094230 12.212382 13.882516 11.581802 9.514926 43 H 9.715144 11.120585 13.085377 11.535287 9.242361 44 H 5.988206 7.000916 8.947590 8.244583 6.076714 45 H 4.832394 5.444002 7.240924 6.600390 4.559999 46 H 5.819312 6.901109 8.477518 6.381300 4.040884 47 H 5.394056 7.007685 8.907817 7.553362 5.155179 48 H 6.714874 8.126427 9.937820 8.086984 5.700739 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950577 2.519451 0.000000 44 H 4.469887 5.977589 4.533228 0.000000 45 H 4.538866 7.175527 6.084883 1.772511 0.000000 46 H 3.518099 6.438982 6.085596 4.761996 4.407676 47 H 4.912429 6.912963 6.010053 4.911738 4.850884 48 H 3.563368 5.175752 4.578604 4.426076 4.754452 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774202 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321931 0.0729796 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5421707057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4997170558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000020 0.000010 -0.000017 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2373 2263. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000002873 0.000000539 0.000001857 2 9 0.000000627 0.000002278 0.000001215 3 9 -0.000000519 -0.000000045 -0.000000319 4 8 0.000000507 -0.000000729 -0.000001151 5 7 0.000001463 -0.000000042 -0.000001321 6 7 0.000000701 0.000000990 -0.000002593 7 7 0.000002905 -0.000002534 0.000000400 8 7 0.000000911 0.000000455 -0.000001716 9 7 -0.000001886 -0.000002085 -0.000003046 10 6 0.000004509 -0.000000707 0.000001298 11 6 0.000000258 0.000000157 0.000001378 12 6 -0.000002202 -0.000000133 0.000001899 13 6 -0.000000012 0.000000026 -0.000000839 14 6 0.000000112 0.000000725 0.000002078 15 6 -0.000000114 0.000000938 -0.000000794 16 6 -0.000002281 0.000001927 0.000000602 17 6 -0.000000433 0.000000799 0.000001383 18 6 -0.000002395 -0.000001016 0.000000873 19 6 0.000000523 -0.000001555 -0.000000652 20 6 -0.000000404 -0.000000260 -0.000000242 21 6 0.000000443 -0.000001281 0.000000525 22 6 -0.000000283 -0.000000676 -0.000000444 23 6 -0.000000305 -0.000002507 -0.000001086 24 6 0.000000816 -0.000003053 -0.000000468 25 6 -0.000000520 0.000000126 -0.000001351 26 6 0.000000379 0.000000379 0.000000961 27 6 -0.000000430 0.000000745 0.000000334 28 6 -0.000001571 0.000000715 -0.000000781 29 6 -0.000000605 0.000001184 0.000000740 30 6 -0.000000199 0.000001436 0.000000913 31 6 -0.000000632 0.000000611 -0.000000964 32 1 0.000001807 -0.000001484 -0.000000066 33 1 0.000000774 -0.000000027 0.000001224 34 1 -0.000001150 -0.000000364 0.000000386 35 1 -0.000000450 0.000001260 0.000000690 36 1 0.000000067 0.000001315 -0.000000598 37 1 0.000001202 -0.000000747 0.000000315 38 1 0.000000509 -0.000001293 -0.000000875 39 1 -0.000000548 -0.000002054 -0.000001913 40 1 -0.000000325 -0.000001239 -0.000000939 41 1 -0.000000716 -0.000000522 -0.000000409 42 1 -0.000000900 0.000001074 0.000000715 43 1 0.000000482 0.000001718 0.000000884 44 1 0.000001705 0.000000662 0.000001474 45 1 0.000000403 0.000000510 0.000000294 46 1 -0.000001868 0.000000671 -0.000000222 47 1 -0.000001681 0.000001569 0.000000321 48 1 -0.000001548 0.000001541 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004509 RMS 0.000001249 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 0.000003093 RMS 0.000000654 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 29 30 31 32 33 34 35 36 37 38 39 40 19 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= 1.30D-10 DEPred=-6.49D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00216 0.00285 0.00354 0.00418 Eigenvalues --- 0.00489 0.00642 0.00704 0.01221 0.01345 Eigenvalues --- 0.01564 0.01617 0.01718 0.01793 0.01897 Eigenvalues --- 0.01993 0.02015 0.02030 0.02131 0.02155 Eigenvalues --- 0.02178 0.02211 0.02220 0.02233 0.02268 Eigenvalues --- 0.02285 0.02336 0.02427 0.02518 0.02580 Eigenvalues --- 0.02800 0.03186 0.03315 0.03500 0.04437 Eigenvalues --- 0.04576 0.04684 0.05056 0.05093 0.05343 Eigenvalues --- 0.05575 0.05605 0.05953 0.06258 0.06576 Eigenvalues --- 0.06737 0.07598 0.08081 0.08366 0.09853 Eigenvalues --- 0.11278 0.12353 0.13033 0.14313 0.14431 Eigenvalues --- 0.14563 0.15073 0.15184 0.15564 0.15647 Eigenvalues --- 0.15901 0.15934 0.15981 0.16042 0.16255 Eigenvalues --- 0.17074 0.17679 0.18426 0.19030 0.19962 Eigenvalues --- 0.20626 0.21212 0.21727 0.21797 0.22199 Eigenvalues --- 0.22756 0.22945 0.23368 0.23944 0.24388 Eigenvalues --- 0.24578 0.24875 0.25204 0.25437 0.26301 Eigenvalues --- 0.27907 0.28438 0.28720 0.29630 0.30487 Eigenvalues --- 0.31340 0.31800 0.33038 0.33235 0.33840 Eigenvalues --- 0.34254 0.34520 0.34637 0.34930 0.34979 Eigenvalues --- 0.35254 0.35432 0.35470 0.35548 0.35634 Eigenvalues --- 0.35708 0.35879 0.36145 0.36518 0.36778 Eigenvalues --- 0.37609 0.37865 0.38494 0.39053 0.39637 Eigenvalues --- 0.40456 0.41796 0.42501 0.43033 0.43763 Eigenvalues --- 0.45373 0.45764 0.45915 0.46537 0.46911 Eigenvalues --- 0.47450 0.48124 0.48917 0.49200 0.50082 Eigenvalues --- 0.51440 0.51716 0.52806 0.54483 0.58614 Eigenvalues --- 0.59816 0.63530 1.25842 Eigenvalue 1 is 6.07D-06 Eigenvector: D13 D16 D15 D12 D14 1 0.30636 0.30229 0.28564 0.25044 0.24730 D9 D81 D58 D57 D59 1 -0.23334 -0.18218 0.16220 0.15628 0.15004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-2.06121133D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00819 0.36689 0.00655 0.53659 0.08178 Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00001 0.00000 0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00000 -0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 -0.00001 0.00000 0.00000 2.14428 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00001 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91503 0.00000 0.00001 0.00000 0.00001 1.91504 A31 1.90272 0.00000 -0.00001 0.00000 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92621 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11043 0.00000 -0.00001 0.00000 -0.00001 2.11042 A44 2.24652 0.00000 0.00001 0.00000 0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 -0.00001 0.00000 -0.00001 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 -0.00001 3.14093 A85 3.14257 0.00000 0.00001 0.00000 0.00001 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11230 0.00000 -0.00001 0.00000 0.00000 -3.11231 D5 1.24830 0.00000 0.00002 -0.00001 0.00001 1.24831 D6 -0.86634 0.00000 0.00002 -0.00001 0.00001 -0.86634 D7 -2.96655 0.00000 0.00002 -0.00001 0.00001 -2.96654 D8 0.00556 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08552 0.00000 0.00001 0.00000 0.00001 3.08553 D10 -0.00684 0.00000 0.00001 0.00000 0.00001 -0.00683 D11 3.14109 0.00000 0.00001 0.00000 0.00001 3.14111 D12 -3.08008 0.00000 -0.00001 0.00001 0.00000 -3.08009 D13 0.06785 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D69 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13815 0.00000 -0.00002 0.00000 -0.00002 3.13813 D71 3.10377 0.00000 0.00001 0.00000 0.00000 3.10378 D72 -0.02664 0.00000 -0.00002 0.00000 -0.00002 -0.02666 D73 2.83221 0.00000 -0.00001 -0.00002 -0.00002 2.83219 D74 -0.30760 0.00000 0.00000 -0.00001 -0.00001 -0.30762 D75 -0.32107 0.00000 0.00002 -0.00002 0.00000 -0.32107 D76 2.82230 0.00000 0.00003 -0.00002 0.00001 2.82231 D77 3.13158 0.00000 0.00002 0.00000 0.00002 3.13161 D78 -0.02916 0.00000 0.00001 0.00000 0.00001 -0.02914 D79 -0.01178 0.00000 0.00001 0.00000 0.00001 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13522 0.00000 -0.00001 0.00000 -0.00001 -3.13523 D82 0.00040 0.00000 -0.00001 0.00000 -0.00002 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13944 0.00000 -0.00001 0.00000 -0.00001 -3.13945 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13875 0.00000 -0.00001 0.00000 -0.00001 3.13873 D90 0.00097 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00694 0.00000 -0.00001 0.00000 -0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14084 0.00000 0.00002 0.00000 0.00002 3.14086 D94 0.00207 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D98 -3.13564 0.00000 -0.00001 0.00000 -0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 -0.00001 0.00000 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00001 0.00000 0.00001 3.13655 D105 -0.02332 0.00000 0.00002 0.00000 0.00002 -0.02329 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00462 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.134312D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926218 6.673684 2 9 0 -2.014831 10.809370 2.836359 3 9 0 2.403549 9.481210 -0.007313 4 8 0 1.073325 8.394746 4.462053 5 7 0 1.118727 11.163835 5.087799 6 7 0 2.143231 10.900677 5.930145 7 7 0 2.713897 12.533219 4.472633 8 7 0 -0.509836 7.358284 6.485081 9 7 0 3.787398 4.284623 11.983374 10 6 0 3.070920 11.746359 5.522161 11 6 0 1.479636 12.132301 4.227396 12 6 0 -0.105597 10.394865 5.142204 13 6 0 -0.065295 9.168651 4.189083 14 6 0 -1.364274 8.316389 4.369068 15 6 0 -1.369609 7.100458 3.431410 16 6 0 -1.497270 7.857337 5.797625 17 6 0 -2.208359 7.236617 8.038622 18 6 0 -0.889752 7.008706 7.764421 19 6 0 2.997209 4.747611 11.271975 20 6 0 0.110849 6.432131 8.681619 21 6 0 -0.107471 6.402895 10.064232 22 6 0 0.833237 5.848462 10.917197 23 6 0 2.017878 5.319981 10.391896 24 6 0 2.251838 5.352220 9.013039 25 6 0 1.301844 5.905459 8.168706 26 6 0 0.057832 9.654021 2.747345 27 6 0 1.183260 9.331006 1.991463 28 6 0 1.306135 9.807509 0.696393 29 6 0 0.343034 10.607134 0.103589 30 6 0 -0.785386 10.935817 0.846440 31 6 0 -0.906447 10.458289 2.140037 32 1 0 4.037444 11.801979 6.002463 33 1 0 0.820432 12.508988 3.458587 34 1 0 0.916333 7.957462 5.317655 35 1 0 -2.220436 8.952051 4.132482 36 1 0 -2.756608 7.023033 8.943961 37 1 0 -1.010510 6.831409 10.484953 38 1 0 0.658965 5.831190 11.986852 39 1 0 3.171042 4.943584 8.609176 40 1 0 1.477134 5.927184 7.099628 41 1 0 1.959026 8.713481 2.423640 42 1 0 0.474325 10.962664 -0.911105 43 1 0 -1.570783 11.558103 0.434473 44 1 0 -0.944903 11.045780 4.894985 45 1 0 -0.214879 10.059252 6.173895 46 1 0 -0.487701 6.482566 3.612504 47 1 0 -2.263826 6.495552 3.598420 48 1 0 -1.361992 7.422329 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898232 0.000000 3 F 8.727354 5.419646 0.000000 4 O 4.651717 4.243818 4.788020 0.000000 5 N 5.467728 3.874766 5.517442 2.839273 0.000000 6 N 5.980956 5.183563 6.110324 3.095107 1.352187 7 N 7.656855 5.292440 5.429640 4.451802 2.190482 8 N 2.553376 5.242916 7.426022 2.770071 4.368848 9 N 9.349628 12.645396 13.141390 8.990527 10.099224 10 C 7.258074 5.827207 6.012601 4.043207 2.083042 11 C 6.608468 3.987033 5.080813 3.766891 1.344796 12 C 4.095305 3.022235 5.800699 2.419284 1.446805 13 C 4.035225 2.884877 4.878793 1.403530 2.488043 14 C 2.848383 2.997895 5.891181 2.440631 3.845753 15 C 3.718424 3.811355 5.632896 2.950481 5.044450 16 C 1.733991 4.213248 7.179879 2.946273 4.275538 17 C 1.718385 6.313918 9.541749 4.990247 5.932951 18 C 2.539957 6.324289 8.795394 4.084166 5.335109 19 C 8.192654 11.533650 12.246703 7.961028 9.107176 20 C 3.986522 7.605643 9.489516 4.752153 6.026640 21 C 4.705038 8.677395 10.826693 6.061862 6.995356 22 C 6.079279 9.900607 11.619279 6.943348 7.894085 23 C 6.761465 10.172624 11.207503 6.746066 7.943082 24 C 6.292605 9.280965 9.921609 5.599762 7.103966 25 C 4.975588 7.967597 8.991498 4.470799 6.097216 26 C 5.263411 2.374592 3.622209 2.357376 2.980396 27 C 6.428858 3.623147 2.346651 2.644330 3.598712 28 C 7.598818 4.075781 1.343872 4.028684 4.599912 29 C 7.840698 3.615032 2.350686 4.942084 5.074836 30 C 6.919828 2.342499 3.607504 4.794215 4.654757 31 C 5.596004 1.355226 4.064710 3.683675 3.645329 32 H 8.055215 6.902139 6.646277 4.771593 3.124540 33 H 6.773034 3.363716 4.866843 4.242391 2.133716 34 H 4.137100 4.783506 5.734885 0.973612 3.220967 35 H 2.847016 2.274168 6.228896 3.356794 4.117600 36 H 2.454660 7.224222 10.620507 6.052891 6.858167 37 H 4.432951 8.679506 11.347463 6.562143 7.241053 38 H 6.778579 10.754673 12.658050 7.960284 8.731863 39 H 7.115229 9.727596 9.768469 5.788745 7.436640 40 H 4.914425 7.362406 7.999872 3.634381 5.621248 41 H 6.572386 4.511610 2.587768 2.245259 3.715923 42 H 8.874970 4.501432 2.594889 5.985301 6.036768 43 H 7.357885 2.554767 4.505993 5.763639 5.389096 44 H 4.133574 2.332075 6.139425 3.359860 2.075978 45 H 3.537309 3.865443 6.737776 2.713015 2.044068 46 H 4.210338 4.653575 5.518539 2.610550 5.164435 47 H 3.469067 4.387683 6.610586 3.935654 5.954224 48 H 4.613155 3.478445 4.914688 3.343576 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460412 6.420464 0.000000 9 N 9.116855 11.207273 7.625276 0.000000 10 C 1.319938 1.359457 5.744931 9.896369 0.000000 11 C 2.203772 1.320711 5.643260 11.272400 2.087475 12 C 2.435966 3.601449 3.344780 9.964541 3.472919 13 C 3.302847 4.373172 2.957473 9.972358 4.272882 14 C 4.627970 5.867185 2.474983 10.038551 5.724095 15 C 5.746773 6.875614 3.182859 10.375921 6.758250 16 C 4.746866 6.430662 1.302565 8.885690 6.005726 17 C 6.066907 8.062189 2.305054 7.760440 7.385198 18 C 5.264123 7.371730 1.379584 6.862647 6.569628 19 C 8.192963 10.340551 6.483004 1.159674 9.058050 20 C 5.627530 7.855871 2.463289 5.387985 6.854577 21 C 6.510483 8.763959 3.726257 4.831168 7.699688 22 C 7.218840 9.473925 4.871043 3.508474 8.300532 23 C 7.146125 9.356972 5.080082 2.595374 8.131516 24 C 6.348339 8.508557 4.247553 3.510071 7.330904 25 C 5.538167 7.718941 2.868359 4.832885 6.652063 26 C 4.004155 4.280314 4.423044 11.315667 4.599585 27 C 4.347256 4.330500 5.191417 11.492859 4.675792 28 C 5.411831 4.865314 6.542580 12.808391 5.491962 29 C 6.105377 5.330979 7.211508 13.891259 6.172530 30 C 5.867034 5.286393 6.683482 13.754273 6.114772 31 C 4.884789 4.780506 5.352264 12.531465 5.377485 32 H 2.098956 2.151016 6.376292 9.609602 1.080719 33 H 3.231882 2.148043 6.120378 12.211267 3.147163 34 H 3.246990 4.988272 1.938003 8.134160 4.363464 35 H 5.105911 6.106399 3.316770 10.932312 6.143111 36 H 6.937409 8.959986 3.347607 7.717573 8.244914 37 H 6.873959 9.084594 4.065373 5.634829 8.089754 38 H 8.036570 10.276353 5.828173 3.489838 9.088399 39 H 6.612152 8.655780 4.887885 3.492755 7.471107 40 H 5.152379 7.215981 2.524632 5.646795 6.236293 41 H 4.136828 4.399842 4.942382 10.693280 4.476103 42 H 7.042144 6.038788 8.286356 14.894303 6.981647 43 H 6.665472 5.967921 7.441366 14.662562 6.889515 44 H 3.260243 3.972113 4.039222 10.879024 4.124439 45 H 2.515570 4.194345 2.734788 9.116721 3.750675 46 H 5.640299 6.899308 3.003176 9.652921 6.634613 47 H 6.653136 7.873716 3.486200 10.574165 7.728601 48 H 6.077397 6.861576 4.185592 11.333105 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342380 1.553597 0.000000 14 C 4.761206 2.549915 1.563999 0.000000 15 C 5.837057 3.921436 2.559829 1.535487 0.000000 16 C 5.440856 2.967386 2.521409 1.506384 2.487596 17 C 7.217651 4.773404 4.810866 3.917144 4.684917 18 C 6.661514 4.353963 4.257714 3.669281 4.360466 19 C 10.318080 8.893423 8.893361 8.911164 9.277901 20 C 7.362447 5.317666 5.263311 4.931989 5.495736 21 C 8.331487 6.337365 6.493733 6.138071 6.787777 22 C 9.200973 7.409570 7.556356 7.334692 7.902976 23 C 9.203177 7.604135 7.591229 7.529401 7.943144 24 C 8.334757 6.780054 6.573035 6.590071 6.879375 25 C 7.371506 5.594227 5.324930 5.230489 5.568362 26 C 3.217755 2.512152 1.526222 2.538037 3.004366 27 C 3.596456 3.566527 2.532742 3.629378 3.683196 28 C 4.231163 4.701405 3.806290 4.779442 4.687008 29 C 4.541341 5.063000 4.350544 5.133880 5.128774 30 C 4.241787 4.382730 3.848983 4.427801 4.661906 31 C 3.585077 3.107795 2.563063 3.125047 3.627284 32 H 3.130872 4.459239 5.201465 6.632939 7.612545 33 H 1.080514 2.856853 3.532136 4.814540 5.835170 34 H 4.351466 2.648784 1.924642 2.495960 3.085111 35 H 4.879911 2.752053 2.166738 1.092269 2.154949 36 H 8.142259 5.731533 5.869898 4.953888 5.684891 37 H 8.570725 6.485527 6.781896 6.303520 7.067801 38 H 10.029291 8.262016 8.512837 8.264403 8.883791 39 H 8.587112 7.243806 6.918257 7.065651 7.216570 40 H 6.837631 5.128033 4.621413 4.608455 4.789190 41 H 3.895084 3.805300 2.724306 3.871266 3.833700 42 H 5.364969 6.107475 5.433378 6.185746 6.097062 43 H 4.901125 5.065828 4.698199 5.102195 5.375193 44 H 2.739452 1.090524 2.189891 2.811056 4.229420 45 H 3.310253 1.090397 2.180602 2.759725 4.196319 46 H 6.013985 4.218064 2.779554 2.168797 1.091947 47 H 6.795738 4.716551 3.511108 2.172220 1.092441 48 H 5.800288 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474753 4.228312 0.000000 21 C 4.717084 3.035114 2.503618 3.719898 1.400049 22 C 5.973011 4.411855 3.775560 2.453674 2.420810 23 C 6.316785 5.203122 4.267287 1.435700 2.792613 24 C 5.538078 4.939008 3.764649 2.454368 2.420719 25 C 4.155345 3.756386 2.486704 3.720908 1.399619 26 C 3.866604 6.243163 5.750361 10.265579 6.752703 27 C 4.883013 7.242768 6.558772 10.508370 7.369650 28 C 6.138796 8.536363 7.912789 11.845051 8.751327 29 C 6.585602 8.990815 8.553174 12.888425 9.542912 30 C 5.873504 8.211968 7.955598 12.700145 9.081655 31 C 4.526806 6.845981 6.597999 11.456119 7.748364 32 H 6.799649 7.999909 7.096282 8.866451 7.171562 33 H 5.699184 7.612371 7.191525 11.226146 8.044362 34 H 2.462900 4.205589 3.185709 7.077225 3.780436 35 H 2.119922 4.266239 4.328774 9.791501 5.699082 36 H 3.490190 1.079737 2.208319 6.610870 2.939439 37 H 4.822915 2.753828 2.728977 4.585131 2.160760 38 H 6.860114 5.077922 4.649086 2.674430 3.403840 39 H 6.179637 5.875498 4.633399 2.675654 3.403792 40 H 3.777272 4.022336 2.685850 4.594617 2.150443 41 H 4.905379 7.146766 6.288540 9.751871 6.912498 42 H 7.650968 10.058720 9.631160 13.907525 10.614999 43 H 6.516477 8.769540 8.653840 13.590467 9.854892 44 H 3.359470 5.097892 4.953248 9.791485 6.061268 45 H 2.575760 3.926633 3.505860 8.032525 4.421627 46 H 2.771999 4.808304 4.204388 8.591983 5.104580 47 H 2.697882 4.501961 4.416669 9.466638 5.610884 48 H 3.440267 5.717017 5.413291 10.251240 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008370 9.045994 9.003602 7.910630 6.707491 27 C 8.683860 9.587458 9.346239 8.140954 7.064472 28 C 10.067080 10.970985 10.707347 9.482118 8.429796 29 C 10.820952 11.824524 11.687958 10.518363 9.384624 30 C 10.294399 11.398300 11.424169 10.348653 9.125602 31 C 8.937419 10.065562 10.151210 9.126054 7.870810 32 H 7.926437 8.358583 8.084681 7.338348 6.851647 33 H 9.043225 9.999681 10.059148 9.171706 8.125489 34 H 5.098514 5.984116 5.823884 4.714522 3.533811 35 H 6.793267 8.061609 8.386627 7.535241 6.162733 36 H 2.942364 4.261486 5.271871 5.280239 4.280308 37 H 1.084486 2.133640 3.385884 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391184 2.142870 1.083571 41 H 8.245476 9.034171 8.660971 7.402972 6.428270 42 H 11.899076 12.891571 12.727147 11.537992 10.426077 43 H 11.020422 12.176485 12.285883 11.256874 10.001136 44 H 6.998485 8.151130 8.472242 7.719725 6.495231 45 H 5.339963 6.428702 6.725877 6.025079 4.851156 46 H 6.463414 7.450201 7.320498 6.160238 4.928945 47 H 6.816537 7.973394 8.115804 7.142585 5.826639 48 H 7.844931 8.947022 8.939312 7.825654 6.543507 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508194 6.292245 7.062084 7.112981 33 H 3.039450 3.519044 3.894048 3.885996 3.446277 34 H 3.197160 3.608522 4.993064 5.876727 5.635442 35 H 2.757149 4.038900 4.997521 5.053974 4.097898 36 H 7.296658 8.317844 9.606329 10.030241 9.206815 37 H 8.305364 9.121403 10.489992 11.129282 10.478444 38 H 10.017180 10.603368 11.987678 12.810988 12.339050 39 H 8.138879 8.185040 9.473530 10.602756 10.574509 40 H 5.903058 6.145382 7.489164 8.493096 8.325128 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987477 4.922262 4.980830 4.053178 45 H 3.461189 4.469662 5.690333 6.120462 5.429145 46 H 3.332301 3.678789 4.772504 5.478564 5.250826 47 H 4.011277 4.743891 5.668812 5.992885 5.429101 48 H 2.669406 3.205982 3.958326 4.273997 3.879744 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987650 4.161771 0.000000 34 H 4.435529 4.999061 4.917491 0.000000 35 H 2.822261 7.126008 4.727876 3.497594 0.000000 36 H 7.843307 8.811917 8.542847 5.245355 5.211422 37 H 9.099600 8.383384 9.217216 5.628649 6.805508 38 H 10.991830 9.103700 10.832837 7.004674 8.928710 39 H 9.428024 7.388043 9.449299 5.000128 8.073204 40 H 7.128107 6.501705 7.550402 2.758977 5.623682 41 H 3.366856 5.163974 4.095532 3.167665 4.521610 42 H 3.386797 7.822895 4.648130 6.929940 6.061524 43 H 2.135388 7.906592 3.970813 6.557120 4.570429 44 H 2.817155 5.159664 2.705665 3.630504 2.567508 45 H 4.112117 4.598776 3.800785 2.535805 3.068472 46 H 4.260267 7.381395 6.168684 2.655969 3.061226 47 H 4.435385 8.581584 6.759705 3.899533 2.514257 48 H 3.079917 7.835949 5.637728 3.749939 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336715 0.000000 38 H 4.727136 2.458310 0.000000 39 H 6.290725 4.956591 4.301985 0.000000 40 H 4.746265 4.297258 4.956166 2.472959 0.000000 41 H 8.222494 8.794607 10.072378 7.344519 5.464479 42 H 11.094230 12.212377 13.882486 11.581768 9.514911 43 H 9.715164 11.120598 13.085365 11.535273 9.242366 44 H 5.988236 7.000926 8.947565 8.244574 6.076737 45 H 4.832420 5.444008 7.240897 6.600387 4.560030 46 H 5.819320 6.901129 8.477549 6.381347 4.040923 47 H 5.394060 7.007706 8.907855 7.553414 5.155219 48 H 6.714876 8.126438 9.937838 8.087021 5.700772 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469896 5.977609 4.533251 0.000000 45 H 4.538874 7.175540 6.084899 1.772508 0.000000 46 H 3.518075 6.438929 6.085558 4.762007 4.407702 47 H 4.912412 6.912914 6.010016 4.911742 4.850898 48 H 3.563359 5.175697 4.578551 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411014667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986478910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000040 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2368 81. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000146 0.000001482 0.000000908 2 9 0.000000316 0.000001610 0.000001215 3 9 -0.000000998 0.000000059 -0.000000427 4 8 -0.000000598 -0.000000199 -0.000000216 5 7 0.000000376 -0.000001000 0.000000655 6 7 0.000001583 -0.000000435 -0.000000188 7 7 0.000001705 -0.000000983 0.000000443 8 7 -0.000000377 0.000000285 0.000000224 9 7 0.000000128 -0.000003039 -0.000001659 10 6 0.000001725 -0.000001463 -0.000000203 11 6 0.000001762 -0.000000196 0.000000455 12 6 0.000000795 0.000000112 0.000000276 13 6 0.000000066 0.000000198 0.000000605 14 6 0.000000212 0.000001088 0.000000571 15 6 -0.000001029 0.000000990 0.000000219 16 6 0.000000057 0.000000627 0.000000369 17 6 0.000000408 0.000000581 0.000000394 18 6 -0.000000188 0.000000010 0.000000085 19 6 -0.000000827 -0.000002145 -0.000001420 20 6 -0.000000065 -0.000000484 -0.000000299 21 6 0.000000344 -0.000000676 -0.000000577 22 6 0.000000259 -0.000001362 -0.000000747 23 6 0.000000371 -0.000001944 -0.000001031 24 6 -0.000000703 -0.000001494 -0.000001070 25 6 -0.000000633 -0.000000886 -0.000000814 26 6 -0.000000110 0.000000489 0.000000055 27 6 -0.000000334 0.000000324 -0.000000184 28 6 -0.000000912 0.000000567 0.000000210 29 6 -0.000000254 0.000000966 0.000000289 30 6 -0.000000071 0.000001438 0.000000713 31 6 -0.000000306 0.000001369 0.000000635 32 1 0.000001683 -0.000001810 -0.000000372 33 1 0.000001073 0.000000206 0.000000320 34 1 -0.000000339 -0.000000216 -0.000000413 35 1 -0.000000328 0.000001764 0.000000618 36 1 0.000000325 0.000000863 0.000000545 37 1 0.000000519 -0.000000283 -0.000000040 38 1 0.000000562 -0.000001417 -0.000000662 39 1 -0.000000891 -0.000001924 -0.000001432 40 1 -0.000000831 -0.000000801 -0.000000761 41 1 -0.000000896 -0.000000082 -0.000000434 42 1 -0.000000583 0.000001134 0.000000432 43 1 0.000000007 0.000001830 0.000001143 44 1 0.000000641 0.000000870 0.000000791 45 1 0.000001097 0.000000242 0.000000408 46 1 -0.000001605 0.000000881 -0.000000171 47 1 -0.000001607 0.000001439 0.000000313 48 1 -0.000001383 0.000001416 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003039 RMS 0.000000915 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 0.000000126 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 30 31 32 33 34 35 36 37 38 39 40 19 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= -3.14D-10 DEPred=-3.13D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00002 0.00244 0.00310 0.00515 0.00648 Eigenvalues --- 0.00744 0.00809 0.00972 0.01076 0.01488 Eigenvalues --- 0.01626 0.01726 0.01884 0.01951 0.02005 Eigenvalues --- 0.02025 0.02107 0.02117 0.02154 0.02181 Eigenvalues --- 0.02201 0.02206 0.02232 0.02263 0.02283 Eigenvalues --- 0.02353 0.02377 0.02503 0.02601 0.02775 Eigenvalues --- 0.03044 0.03356 0.03528 0.03874 0.04561 Eigenvalues --- 0.04759 0.04861 0.05047 0.05294 0.05369 Eigenvalues --- 0.05475 0.05575 0.05814 0.05966 0.07307 Eigenvalues --- 0.07574 0.07903 0.08372 0.08737 0.11032 Eigenvalues --- 0.12235 0.12669 0.13799 0.14312 0.14709 Eigenvalues --- 0.14759 0.14967 0.15251 0.15578 0.15778 Eigenvalues --- 0.15827 0.15902 0.15985 0.16004 0.16143 Eigenvalues --- 0.17494 0.18217 0.18561 0.19821 0.20003 Eigenvalues --- 0.20648 0.21392 0.21841 0.22061 0.22230 Eigenvalues --- 0.22433 0.22943 0.23244 0.23471 0.24425 Eigenvalues --- 0.24705 0.25056 0.25192 0.25456 0.27080 Eigenvalues --- 0.27660 0.28582 0.29170 0.30464 0.31140 Eigenvalues --- 0.31587 0.32677 0.33001 0.33541 0.33966 Eigenvalues --- 0.34364 0.34466 0.34601 0.34730 0.35116 Eigenvalues --- 0.35356 0.35463 0.35555 0.35628 0.35672 Eigenvalues --- 0.35728 0.36044 0.36245 0.36499 0.36748 Eigenvalues --- 0.37160 0.38375 0.38860 0.39921 0.40374 Eigenvalues --- 0.41582 0.42917 0.43060 0.43616 0.44355 Eigenvalues --- 0.45387 0.45703 0.46192 0.46637 0.46762 Eigenvalues --- 0.47005 0.48223 0.49007 0.50043 0.50227 Eigenvalues --- 0.51034 0.51747 0.53863 0.54670 0.57524 Eigenvalues --- 0.60729 0.65578 1.25825 Eigenvalue 1 is 2.42D-05 Eigenvector: A84 D34 D37 D35 D38 1 -0.24755 -0.21594 -0.21205 -0.19428 -0.19039 D33 D54 D36 D72 D60 1 -0.16715 0.16618 -0.16326 -0.15989 0.15931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-8.86947199D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14680 -0.00046 0.81429 0.00573 0.03364 Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00001 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73407 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 -0.00001 -0.00001 2.46148 R14 2.60704 0.00000 0.00000 0.00001 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00001 0.00001 2.04227 R17 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06410 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00002 -0.00002 2.71306 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 0.00000 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04826 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00001 0.00001 2.63582 R45 2.61804 0.00000 0.00000 0.00001 0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 -0.00001 -0.00001 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 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-0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.971427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992075 7.926245 6.673685 2 9 0 -2.014841 10.809354 2.836365 3 9 0 2.403556 9.481237 -0.007306 4 8 0 1.073338 8.394751 4.462049 5 7 0 1.118733 11.163839 5.087771 6 7 0 2.143267 10.900679 5.930080 7 7 0 2.713859 12.533267 4.472591 8 7 0 -0.509827 7.358283 6.485079 9 7 0 3.787394 4.284573 11.983343 10 6 0 3.070929 11.746398 5.522098 11 6 0 1.479604 12.132328 4.227385 12 6 0 -0.105584 10.394852 5.142208 13 6 0 -0.065289 9.168644 4.189081 14 6 0 -1.364265 8.316387 4.369062 15 6 0 -1.369601 7.100445 3.431410 16 6 0 -1.497252 7.857340 5.797619 17 6 0 -2.208341 7.236647 8.038627 18 6 0 -0.889740 7.008720 7.764427 19 6 0 2.997163 4.747563 11.271995 20 6 0 0.110850 6.432133 8.681631 21 6 0 -0.107485 6.402885 10.064242 22 6 0 0.833203 5.848428 10.917213 23 6 0 2.017843 5.319941 10.391923 24 6 0 2.251828 5.352204 9.013072 25 6 0 1.301851 5.905465 8.168728 26 6 0 0.057833 9.654017 2.747347 27 6 0 1.183265 9.331013 1.991466 28 6 0 1.306138 9.807527 0.696397 29 6 0 0.343029 10.607139 0.103595 30 6 0 -0.785396 10.935809 0.846444 31 6 0 -0.906453 10.458282 2.140038 32 1 0 4.037470 11.802026 6.002372 33 1 0 0.820375 12.509014 3.458601 34 1 0 0.916342 7.957466 5.317649 35 1 0 -2.220425 8.952055 4.132469 36 1 0 -2.756585 7.023096 8.943974 37 1 0 -1.010530 6.831396 10.484953 38 1 0 0.658918 5.831143 11.986864 39 1 0 3.171037 4.943571 8.609221 40 1 0 1.477166 5.927220 7.099655 41 1 0 1.959036 8.713492 2.423643 42 1 0 0.474320 10.962674 -0.911095 43 1 0 -1.570796 11.558090 0.434480 44 1 0 -0.944913 11.045755 4.895032 45 1 0 -0.214818 10.059215 6.173898 46 1 0 -0.487680 6.482567 3.612492 47 1 0 -2.263805 6.495523 3.598435 48 1 0 -1.362006 7.422308 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898195 0.000000 3 F 8.727340 5.419649 0.000000 4 O 4.651710 4.243819 4.788013 0.000000 5 N 5.467711 3.874761 5.517403 2.839267 0.000000 6 N 5.980965 5.183558 6.110246 3.095083 1.352186 7 N 7.656837 5.292421 5.429609 4.451825 2.190482 8 N 2.553372 5.242906 7.426021 2.770077 4.368859 9 N 9.349623 12.645391 13.141384 8.990525 10.099256 10 C 7.258080 5.827201 6.012541 4.043218 2.083047 11 C 6.608436 3.987022 5.080805 3.766909 1.344791 12 C 4.095274 3.022249 5.800687 2.419272 1.446808 13 C 4.035205 2.884879 4.878788 1.403528 2.488042 14 C 2.848379 2.997881 5.891175 2.440634 3.845751 15 C 3.718429 3.811354 5.632908 2.950491 5.044453 16 C 1.733994 4.213230 7.179867 2.946267 4.275534 17 C 1.718386 6.313890 9.541740 4.990243 5.932942 18 C 2.539957 6.324276 8.795395 4.084171 5.335116 19 C 8.192646 11.533661 12.246740 7.961058 9.107234 20 C 3.986522 7.605639 9.489528 4.752170 6.026665 21 C 4.705036 8.677395 10.826710 6.061884 6.995395 22 C 6.079276 9.900618 11.619312 6.943382 7.894144 23 C 6.761464 10.172642 11.207547 6.746107 7.943146 24 C 6.292609 9.280983 9.921650 5.599798 7.104012 25 C 4.975591 7.967601 8.991520 4.470820 6.097239 26 C 5.263388 2.374595 3.622207 2.357373 2.980379 27 C 6.428841 3.623152 2.346650 2.644324 3.598684 28 C 7.598804 4.075785 1.343871 4.028681 4.599878 29 C 7.840675 3.615034 2.350687 4.942078 5.074805 30 C 6.919801 2.342502 3.607504 4.794212 4.654736 31 C 5.595979 1.355230 4.064709 3.683676 3.645315 32 H 8.055236 6.902135 6.646200 4.771604 3.124549 33 H 6.772983 3.363699 4.866869 4.242412 2.133708 34 H 4.137092 4.783499 5.734878 0.973610 3.220968 35 H 2.847017 2.274139 6.228882 3.356797 4.117593 36 H 2.454658 7.224183 10.620495 6.052883 6.858144 37 H 4.432942 8.679497 11.347472 6.562161 7.241090 38 H 6.778574 10.754682 12.658082 7.960318 8.731927 39 H 7.115237 9.727620 9.768519 5.788784 7.436685 40 H 4.914434 7.362403 7.999882 3.634384 5.621239 41 H 6.572375 4.511616 2.587768 2.245252 3.715897 42 H 8.874947 4.501432 2.594888 5.985293 6.036732 43 H 7.357854 2.554768 4.505992 5.763634 5.389074 44 H 4.133499 2.332111 6.139453 3.359856 2.075988 45 H 3.537301 3.865477 6.737746 2.712971 2.044070 46 H 4.210356 4.653566 5.518533 2.610550 5.164429 47 H 3.469079 4.387695 6.610606 3.935660 5.954230 48 H 4.613151 3.478450 4.914719 3.343602 5.238680 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460438 6.420493 0.000000 9 N 9.116908 11.207357 7.625268 0.000000 10 C 1.319942 1.359459 5.744972 9.896456 0.000000 11 C 2.203764 1.320706 5.643272 11.272446 2.087472 12 C 2.435966 3.601453 3.344767 9.964533 3.472928 13 C 3.302838 4.373183 2.957469 9.972353 4.272893 14 C 4.627971 5.867188 2.474986 10.038546 5.724108 15 C 5.746771 6.875629 3.182858 10.375900 6.758267 16 C 4.746877 6.430665 1.302561 8.885681 6.005744 17 C 6.066926 8.062187 2.305051 7.760436 7.385219 18 C 5.264153 7.371753 1.379587 6.862639 6.569668 19 C 8.193048 10.340665 6.483009 1.159673 9.058170 20 C 5.627580 7.855922 2.463297 5.387977 6.854642 21 C 6.510556 8.764025 3.726269 4.831177 7.699774 22 C 7.218934 9.474022 4.871058 3.508493 8.300646 23 C 7.146217 9.357084 5.080097 2.595364 8.131638 24 C 6.348402 8.508650 4.247569 3.510030 7.330999 25 C 5.538203 7.719000 2.868367 4.832857 6.652126 26 C 4.004121 4.280307 4.423039 11.315661 4.599571 27 C 4.347198 4.330489 5.191414 11.492852 4.675760 28 C 5.411765 4.865283 6.542581 12.808389 5.491913 29 C 6.105321 5.330941 7.211502 13.891253 6.172481 30 C 5.866997 5.286360 6.683475 13.754268 6.114740 31 C 4.884765 4.780484 5.352260 12.531462 5.377467 32 H 2.098966 2.151021 6.376345 9.609717 1.080721 33 H 3.231871 2.148033 6.120379 12.211300 3.147157 34 H 3.246986 4.988301 1.938007 8.134160 4.363491 35 H 5.105914 6.106385 3.316780 10.932315 6.143114 36 H 6.937417 8.959968 3.347602 7.717573 8.244922 37 H 6.874036 9.084653 4.065379 5.634852 8.089838 38 H 8.036674 10.276457 5.828187 3.489878 9.088522 39 H 6.612204 8.655877 4.887901 3.492689 7.471198 40 H 5.152367 7.216005 2.524636 5.646756 6.236313 41 H 4.136765 4.399844 4.942382 10.693273 4.476076 42 H 7.042081 6.038739 8.286349 14.894296 6.981589 43 H 6.665439 5.967879 7.441356 14.662555 6.889480 44 H 3.260249 3.972123 4.039183 10.878992 4.124451 45 H 2.515567 4.194346 2.734757 9.116680 3.750675 46 H 5.640285 6.899319 3.003185 9.652906 6.634623 47 H 6.653139 7.873732 3.486188 10.574120 7.728620 48 H 6.077401 6.861601 4.185597 11.333094 6.940708 11 12 13 14 15 11 C 0.000000 12 C 2.523597 0.000000 13 C 3.342392 1.553596 0.000000 14 C 4.761204 2.549912 1.563993 0.000000 15 C 5.837071 3.921440 2.559833 1.535492 0.000000 16 C 5.440848 2.967368 2.521395 1.506382 2.487595 17 C 7.217631 4.773373 4.810851 3.917143 4.684921 18 C 6.661518 4.353944 4.257709 3.669288 4.360472 19 C 10.318152 8.893436 8.893381 8.911175 9.277901 20 C 7.362473 5.317659 5.263318 4.932000 5.495743 21 C 8.331523 6.337368 6.493745 6.138083 6.787783 22 C 9.201034 7.409586 7.556379 7.334710 7.902982 23 C 9.203252 7.604155 7.591258 7.529423 7.943155 24 C 8.334819 6.780065 6.573061 6.590094 6.879393 25 C 7.371540 5.594220 5.324941 5.230505 5.568376 26 C 3.217759 2.512151 1.526219 2.538026 3.004370 27 C 3.596459 3.566520 2.532738 3.629371 3.683205 28 C 4.231155 4.701399 3.806288 4.779437 4.687022 29 C 4.541327 5.062997 4.350539 5.133868 5.128778 30 C 4.241775 4.382736 3.848981 4.427787 4.661905 31 C 3.585069 3.107804 2.563065 3.125036 3.627288 32 H 3.130871 4.459250 5.201476 6.632957 7.612564 33 H 1.080511 2.856853 3.532149 4.814531 5.835183 34 H 4.351484 2.648767 1.924634 2.495959 3.085112 35 H 4.879894 2.752053 2.166733 1.092273 2.154958 36 H 8.142221 5.731490 5.869877 4.953885 5.684898 37 H 8.570753 6.485527 6.781903 6.303526 7.067799 38 H 10.029355 8.262035 8.512861 8.264418 8.883794 39 H 8.587179 7.243817 6.918286 7.065678 7.216594 40 H 6.837638 5.128005 4.621410 4.608469 4.789213 41 H 3.895097 3.805289 2.724303 3.871263 3.833711 42 H 5.364948 6.107470 5.433371 6.185733 6.097066 43 H 4.901104 5.065834 4.698195 5.102179 5.375191 44 H 2.739466 1.090525 2.189898 2.811041 4.229424 45 H 3.310253 1.090398 2.180590 2.759730 4.196318 46 H 6.013993 4.218058 2.779547 2.168801 1.091947 47 H 6.795754 4.716559 3.511113 2.172231 1.092442 48 H 5.800316 4.242900 2.824238 2.173793 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431671 0.000000 18 C 2.226558 1.365959 0.000000 19 C 7.735584 6.614188 5.702971 0.000000 20 C 3.596488 2.537586 1.474753 4.228305 0.000000 21 C 4.717093 3.035107 2.503619 3.719892 1.400050 22 C 5.973021 4.411847 3.775562 2.453671 2.420812 23 C 6.316796 5.203114 4.267289 1.435692 2.792614 24 C 5.538090 4.939005 3.764653 2.454353 2.420720 25 C 4.155352 3.756384 2.486705 3.720898 1.399618 26 C 3.866587 6.243146 5.750355 10.265602 6.752708 27 C 4.882999 7.242756 6.558771 10.508399 7.369659 28 C 6.138786 8.536354 7.912791 11.845087 8.751340 29 C 6.585586 8.990797 8.553168 12.888453 9.542918 30 C 5.873487 8.211947 7.955590 12.700168 9.081658 31 C 4.526792 6.845962 6.597993 11.456141 7.748369 32 H 6.799678 7.999948 7.096339 8.866601 7.171647 33 H 5.699164 7.612333 7.191513 11.226203 8.044373 34 H 2.462891 4.205585 3.185714 7.077254 3.780454 35 H 2.119931 4.266244 4.328787 9.791517 5.699098 36 H 3.490191 1.079735 2.208313 6.610851 2.939429 37 H 4.822920 2.753813 2.728973 4.585129 2.160758 38 H 6.860123 5.077912 4.649086 2.674430 3.403841 39 H 6.179650 5.875499 4.633404 2.675634 3.403793 40 H 3.777277 4.022342 2.685854 4.594606 2.150443 41 H 4.905368 7.146758 6.288541 9.751904 6.912510 42 H 7.650951 10.058702 9.631153 13.907553 10.615004 43 H 6.516458 8.769515 8.653828 13.590484 9.854891 44 H 3.359425 5.097818 4.953193 9.791468 6.061227 45 H 2.575748 3.926606 3.505827 8.032500 4.421595 46 H 2.772006 4.808325 4.204409 8.591994 5.104601 47 H 2.697881 4.501961 4.416664 9.466609 5.610872 48 H 3.440266 5.717017 5.413300 10.251253 6.539414 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407729 1.399500 0.000000 24 C 2.788413 2.425796 1.398935 0.000000 25 C 2.413841 2.788736 2.407920 1.386171 0.000000 26 C 8.008380 9.046016 9.003633 7.910659 6.707503 27 C 8.683875 9.587486 9.346277 8.140989 7.064489 28 C 10.067097 10.971017 10.707389 9.482158 8.429819 29 C 10.820962 11.824548 11.687992 10.518395 9.384639 30 C 10.294405 11.398320 11.424198 10.348681 9.125613 31 C 8.937428 10.065583 10.151240 9.126082 7.870823 32 H 7.926548 8.358727 8.084830 7.338463 6.851725 33 H 9.043242 9.999722 10.059208 9.171757 8.125513 34 H 5.098538 5.984151 5.823925 4.714559 3.533833 35 H 6.793285 8.061631 8.386652 7.535268 6.162753 36 H 2.942345 4.261466 5.271855 5.280232 4.280305 37 H 1.084486 2.133642 3.385882 3.872651 3.401375 38 H 2.147262 1.083894 2.156813 3.407371 3.872602 39 H 3.872388 3.407501 2.156279 1.083985 2.147820 40 H 3.395019 3.872292 3.391187 2.142874 1.083571 41 H 8.245494 9.034203 8.661012 7.403010 6.428290 42 H 11.899084 12.891593 12.727181 11.538024 10.426091 43 H 11.020424 12.176500 12.285907 11.256897 10.001143 44 H 6.998447 8.151108 8.472230 7.719711 6.495199 45 H 5.339948 6.428694 6.725863 6.025048 4.851110 46 H 6.463434 7.450222 7.320521 6.160267 4.928971 47 H 6.816522 7.973374 8.115787 7.142578 5.826633 48 H 7.844942 8.947037 8.939335 7.825684 6.543531 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405874 1.385413 0.000000 29 C 2.824748 2.428694 1.385054 0.000000 30 C 2.442838 2.786050 2.381187 1.390392 0.000000 31 C 1.394817 2.379019 2.720872 2.393838 1.384223 32 H 5.571952 5.508154 6.292184 7.062027 7.112944 33 H 3.039467 3.519072 3.894069 3.886007 3.446280 34 H 3.197151 3.608514 4.993059 5.876718 5.635434 35 H 2.757131 4.038887 4.997507 5.053951 4.097872 36 H 7.296635 8.317828 9.606316 10.030218 9.206786 37 H 8.305368 9.121411 10.490002 11.129283 10.478442 38 H 10.017202 10.603396 11.987709 12.811011 12.339069 39 H 8.138913 8.185081 9.473579 10.602797 10.574544 40 H 5.903059 6.145386 7.489175 8.493101 8.325130 41 H 2.145681 1.081633 2.146292 3.402941 3.867578 42 H 3.907716 3.404377 2.147165 1.083162 2.162533 43 H 3.409880 3.868970 3.377843 2.162525 1.083421 44 H 2.748634 3.987503 4.922295 4.980868 4.053222 45 H 3.461181 4.469637 5.690314 6.120457 5.429157 46 H 3.332291 3.678781 4.772500 5.478552 5.250812 47 H 4.011289 4.743906 5.668835 5.992902 5.429115 48 H 2.669429 3.206013 3.958359 4.274015 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416046 0.000000 33 H 2.987649 4.161766 0.000000 34 H 4.435524 4.999093 4.917505 0.000000 35 H 2.822238 7.126018 4.727846 3.497595 0.000000 36 H 7.843280 8.811945 8.542789 5.245348 5.211423 37 H 9.099601 8.383495 9.217221 5.628668 6.805519 38 H 10.991851 9.103856 10.832880 7.004709 8.928730 39 H 9.428059 7.388151 9.449361 5.000166 8.073235 40 H 7.128111 6.501733 7.550407 2.758979 5.623700 41 H 3.366861 5.163936 4.095568 3.167658 4.521603 42 H 3.386792 7.822824 4.648136 6.929929 6.061500 43 H 2.135382 7.906553 3.970802 6.557110 4.570401 44 H 2.817197 5.159679 2.705679 3.630483 2.567493 45 H 4.112133 4.598779 3.800786 2.535751 3.068501 46 H 4.260259 7.381407 6.168692 2.655968 3.061234 47 H 4.435401 8.581606 6.759719 3.899527 2.514284 48 H 3.079932 7.835974 5.637757 3.749954 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336679 0.000000 38 H 4.727112 2.458313 0.000000 39 H 6.290723 4.956588 4.301976 0.000000 40 H 4.746273 4.297256 4.956165 2.472965 0.000000 41 H 8.222484 8.794619 10.072409 7.344564 5.464485 42 H 11.094206 12.212377 13.882508 11.581809 9.514915 43 H 9.715131 11.120591 13.085378 11.535304 9.242366 44 H 5.988144 7.000881 8.947543 8.244567 6.076696 45 H 4.832382 5.444003 7.240896 6.600350 4.559958 46 H 5.819347 6.901143 8.477567 6.381381 4.040957 47 H 5.394067 7.007684 8.907831 7.553413 5.155228 48 H 6.714879 8.126439 9.937848 8.087061 5.700804 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950578 2.519443 0.000000 44 H 4.469915 5.977645 4.533293 0.000000 45 H 4.538835 7.175533 6.084918 1.772512 0.000000 46 H 3.518069 6.438917 6.085544 4.762002 4.407683 47 H 4.912424 6.912932 6.010030 4.911747 4.850903 48 H 3.563394 5.175714 4.578555 4.426093 4.754470 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321923 0.0729797 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5416093663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991557624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000027 0.000007 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000235 0.000001426 0.000001324 2 9 0.000002563 0.000001389 -0.000000428 3 9 -0.000000394 0.000000488 -0.000001399 4 8 -0.000001170 -0.000001824 -0.000001070 5 7 -0.000000017 -0.000003845 0.000003466 6 7 0.000005230 0.000002976 0.000002887 7 7 0.000006181 -0.000000443 0.000004511 8 7 0.000004200 -0.000001383 0.000001979 9 7 0.000001214 -0.000004886 0.000002423 10 6 -0.000000427 -0.000005264 -0.000001947 11 6 -0.000002725 0.000001506 -0.000004638 12 6 0.000002079 -0.000000284 0.000001059 13 6 0.000001189 0.000003521 -0.000001889 14 6 -0.000000957 -0.000001937 -0.000000061 15 6 -0.000001039 0.000002513 0.000000300 16 6 -0.000005735 0.000001134 0.000002631 17 6 -0.000002311 0.000002475 -0.000000157 18 6 0.000001734 0.000000037 -0.000003023 19 6 0.000002974 -0.000002792 -0.000002677 20 6 0.000000896 0.000000364 0.000000202 21 6 -0.000001644 -0.000001626 -0.000001495 22 6 -0.000001315 -0.000000304 -0.000001480 23 6 -0.000001737 0.000000200 -0.000003289 24 6 -0.000003093 -0.000000298 -0.000004756 25 6 0.000002190 -0.000001710 0.000000843 26 6 -0.000000306 0.000002186 -0.000002533 27 6 -0.000000614 0.000001561 -0.000001534 28 6 -0.000001122 -0.000002489 0.000003982 29 6 0.000000727 0.000001372 -0.000000756 30 6 -0.000000452 0.000002594 0.000000948 31 6 -0.000000533 -0.000000981 0.000005229 32 1 -0.000000573 -0.000002158 -0.000001028 33 1 -0.000000427 0.000001175 -0.000001216 34 1 0.000000472 -0.000001611 0.000001101 35 1 0.000001458 -0.000000668 0.000002098 36 1 -0.000000785 -0.000000036 0.000001435 37 1 0.000001098 -0.000000147 0.000000405 38 1 -0.000000068 -0.000001279 0.000000879 39 1 -0.000000748 -0.000001946 -0.000001815 40 1 -0.000001188 -0.000001649 -0.000000578 41 1 -0.000001755 0.000000697 -0.000001104 42 1 -0.000000690 0.000001492 -0.000000788 43 1 -0.000000829 0.000002352 0.000000343 44 1 0.000001711 0.000001063 0.000000383 45 1 0.000000911 0.000001781 0.000000002 46 1 -0.000001591 0.000001058 0.000000089 47 1 -0.000001187 0.000002516 0.000000897 48 1 -0.000001159 0.000001684 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 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 0.000005906 RMS 0.000001237 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 31 32 33 34 35 36 37 38 39 40 19 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 DE= 9.77D-10 DEPred=-2.97D-11 R=-3.29D+01 Trust test=-3.29D+01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00088 0.00250 0.00372 0.00394 0.00531 Eigenvalues --- 0.00711 0.00774 0.00888 0.00904 0.01352 Eigenvalues --- 0.01568 0.01766 0.01835 0.01885 0.01951 Eigenvalues --- 0.02020 0.02116 0.02140 0.02153 0.02166 Eigenvalues --- 0.02196 0.02216 0.02255 0.02270 0.02311 Eigenvalues --- 0.02356 0.02391 0.02471 0.02521 0.02677 Eigenvalues --- 0.02857 0.02937 0.03734 0.03747 0.04445 Eigenvalues --- 0.04569 0.04723 0.05160 0.05398 0.05522 Eigenvalues --- 0.05557 0.05673 0.05985 0.06220 0.06914 Eigenvalues --- 0.07468 0.07759 0.08176 0.08719 0.10722 Eigenvalues --- 0.11845 0.12792 0.13509 0.14158 0.14652 Eigenvalues --- 0.14889 0.15211 0.15483 0.15617 0.15660 Eigenvalues --- 0.15871 0.15913 0.16018 0.16071 0.16517 Eigenvalues --- 0.17533 0.17983 0.19254 0.19445 0.20113 Eigenvalues --- 0.20741 0.21511 0.21809 0.21969 0.22400 Eigenvalues --- 0.22634 0.23158 0.23450 0.24230 0.24359 Eigenvalues --- 0.24800 0.24989 0.25175 0.25550 0.27197 Eigenvalues --- 0.28150 0.28776 0.29398 0.29608 0.30843 Eigenvalues --- 0.31603 0.32325 0.33067 0.33635 0.34011 Eigenvalues --- 0.34349 0.34511 0.34558 0.34939 0.35177 Eigenvalues --- 0.35408 0.35529 0.35573 0.35627 0.35762 Eigenvalues --- 0.35810 0.36129 0.36419 0.36498 0.37093 Eigenvalues --- 0.37267 0.38136 0.38861 0.39986 0.40445 Eigenvalues --- 0.41258 0.42095 0.42716 0.43663 0.44002 Eigenvalues --- 0.45416 0.45736 0.46054 0.46522 0.46875 Eigenvalues --- 0.47817 0.48856 0.49071 0.49365 0.50052 Eigenvalues --- 0.51666 0.51879 0.52935 0.54616 0.58093 Eigenvalues --- 0.60409 0.64614 1.26909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-7.17260176D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01018 0.39002 0.02126 0.57338 0.00516 Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 -0.00001 0.00000 -0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73406 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60703 R15 2.19146 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04227 0.00000 -0.00001 0.00000 -0.00001 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90166 0.00000 -0.00001 0.00000 -0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06410 0.00000 -0.00001 0.00000 -0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00001 0.00000 0.00001 2.58130 R30 2.04040 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71306 0.00001 0.00002 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04826 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 -0.00001 0.00000 -0.00001 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 -0.00001 0.00000 -0.00001 2.63582 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61580 0.00000 0.00001 0.00000 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 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0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 -0.00001 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 0.00000 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D115 -0.00101 0.00000 -0.00001 0.00000 -0.00001 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.504183D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926236 6.673692 2 9 0 -2.014840 10.809354 2.836351 3 9 0 2.403566 9.481239 -0.007303 4 8 0 1.073323 8.394740 4.462047 5 7 0 1.118722 11.163832 5.087796 6 7 0 2.143228 10.900674 5.930141 7 7 0 2.713892 12.533219 4.472633 8 7 0 -0.509836 7.358279 6.485079 9 7 0 3.787398 4.284620 11.983374 10 6 0 3.070915 11.746358 5.522159 11 6 0 1.479631 12.132300 4.227394 12 6 0 -0.105600 10.394859 5.142200 13 6 0 -0.065296 9.168645 4.189080 14 6 0 -1.364275 8.316385 4.369068 15 6 0 -1.369612 7.100451 3.431413 16 6 0 -1.497269 7.857337 5.797626 17 6 0 -2.208353 7.236632 8.038629 18 6 0 -0.889750 7.008708 7.764421 19 6 0 2.997206 4.747608 11.271978 20 6 0 0.110850 6.432130 8.681619 21 6 0 -0.107466 6.402901 10.064232 22 6 0 0.833240 5.848468 10.917197 23 6 0 2.017878 5.319977 10.391897 24 6 0 2.251833 5.352208 9.013038 25 6 0 1.301841 5.905449 8.168705 26 6 0 0.057830 9.654018 2.747342 27 6 0 1.183265 9.331016 1.991465 28 6 0 1.306144 9.807526 0.696398 29 6 0 0.343041 10.607146 0.103591 30 6 0 -0.785386 10.935817 0.846438 31 6 0 -0.906451 10.458282 2.140032 32 1 0 4.037440 11.801978 6.002461 33 1 0 0.820426 12.508986 3.458585 34 1 0 0.916331 7.957452 5.317647 35 1 0 -2.220436 8.952047 4.132480 36 1 0 -2.756599 7.023059 8.943972 37 1 0 -1.010502 6.831423 10.484953 38 1 0 0.658971 5.831202 11.986853 39 1 0 3.171033 4.943565 8.609174 40 1 0 1.477128 5.927168 7.099626 41 1 0 1.959033 8.713496 2.423644 42 1 0 0.474335 10.962680 -0.911101 43 1 0 -1.570786 11.558097 0.434469 44 1 0 -0.944910 11.045772 4.894985 45 1 0 -0.214877 10.059246 6.173892 46 1 0 -0.487704 6.482559 3.612508 47 1 0 -2.263829 6.495546 3.598425 48 1 0 -1.361995 7.422319 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898222 0.000000 3 F 8.727361 5.419646 0.000000 4 O 4.651715 4.243819 4.788017 0.000000 5 N 5.467711 3.874774 5.517424 2.839276 0.000000 6 N 5.980940 5.183571 6.110304 3.095110 1.352187 7 N 7.656839 5.292450 5.429613 4.451807 2.190482 8 N 2.553376 5.242917 7.426028 2.770073 4.368848 9 N 9.349628 12.645401 13.141391 8.990531 10.099227 10 C 7.258057 5.827216 6.012575 4.043211 2.083043 11 C 6.608452 3.987043 5.080791 3.766896 1.344796 12 C 4.095289 3.022242 5.800689 2.419286 1.446805 13 C 4.035220 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997891 5.891190 2.440629 3.845750 15 C 3.718431 3.811350 5.632920 2.950478 5.044450 16 C 1.733992 4.213245 7.179886 2.946272 4.275532 17 C 1.718385 6.313912 9.541754 4.990245 5.932937 18 C 2.539957 6.324288 8.795398 4.084166 5.335104 19 C 8.192654 11.533654 12.246708 7.961034 9.107180 20 C 3.986522 7.605643 9.489519 4.752155 6.026638 21 C 4.705036 8.677394 10.826692 6.061861 6.995349 22 C 6.079276 9.900607 11.619279 6.943349 7.894081 23 C 6.761465 10.172627 11.207506 6.746071 7.943085 24 C 6.292606 9.280971 9.921616 5.599769 7.103973 25 C 4.975589 7.967601 8.991505 4.470806 6.097222 26 C 5.263408 2.374592 3.622209 2.357376 2.980395 27 C 6.428861 3.623147 2.346651 2.644329 3.598701 28 C 7.598823 4.075782 1.343872 4.028682 4.599899 29 C 7.840701 3.615033 2.350686 4.942083 5.074828 30 C 6.919827 2.342500 3.607504 4.794215 4.654754 31 C 5.596001 1.355226 4.064711 3.683676 3.645331 32 H 8.055198 6.902148 6.646249 4.771596 3.124541 33 H 6.773019 3.363726 4.866822 4.242394 2.133717 34 H 4.137098 4.783507 5.734883 0.973612 3.220973 35 H 2.847016 2.274161 6.228903 3.356792 4.117596 36 H 2.454660 7.224214 10.620511 6.052889 6.858149 37 H 4.432946 8.679501 11.347458 6.562140 7.241040 38 H 6.778576 10.754671 12.658047 7.960284 8.731855 39 H 7.115230 9.727603 9.768478 5.788753 7.436653 40 H 4.914428 7.362412 7.999884 3.634391 5.621260 41 H 6.572389 4.511609 2.587768 2.245256 3.715908 42 H 8.874975 4.501433 2.594888 5.985300 6.036759 43 H 7.357882 2.554767 4.505993 5.763638 5.389096 44 H 4.133552 2.332084 6.139420 3.359861 2.075980 45 H 3.537293 3.865451 6.737767 2.713015 2.044065 46 H 4.210344 4.653571 5.518565 2.610548 5.164436 47 H 3.469078 4.387676 6.610613 3.935653 5.954223 48 H 4.613161 3.478440 4.914715 3.343572 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460412 6.420465 0.000000 9 N 9.116858 11.207276 7.625277 0.000000 10 C 1.319937 1.359456 5.744931 9.896372 0.000000 11 C 2.203772 1.320711 5.643261 11.272404 2.087476 12 C 2.435966 3.601449 3.344780 9.964543 3.472919 13 C 3.302847 4.373173 2.957474 9.972361 4.272883 14 C 4.627967 5.867184 2.474982 10.038552 5.724093 15 C 5.746772 6.875617 3.182855 10.375919 6.758251 16 C 4.746860 6.430657 1.302565 8.885690 6.005720 17 C 6.066893 8.062174 2.305054 7.760439 7.385183 18 C 5.264118 7.371724 1.379583 6.862647 6.569622 19 C 8.192968 10.340556 6.483005 1.159675 9.058054 20 C 5.627528 7.855868 2.463289 5.387986 6.854574 21 C 6.510476 8.763951 3.726256 4.831169 7.699680 22 C 7.218835 9.473920 4.871042 3.508476 8.300526 23 C 7.146129 9.356974 5.080083 2.595374 8.131519 24 C 6.348349 8.508566 4.247554 3.510071 7.330913 25 C 5.538174 7.718949 2.868360 4.832885 6.652071 26 C 4.004154 4.280314 4.423047 11.315671 4.599585 27 C 4.347244 4.330487 5.191421 11.492862 4.675778 28 C 5.411816 4.865296 6.542585 12.808393 5.491944 29 C 6.105368 5.330967 7.211513 13.891262 6.172518 30 C 5.867031 5.286390 6.683486 13.754276 6.114769 31 C 4.884791 4.780509 5.352267 12.531469 5.377487 32 H 2.098956 2.151015 6.376292 9.609605 1.080719 33 H 3.231882 2.148044 6.120380 12.211272 3.147165 34 H 3.246996 4.988278 1.938003 8.134165 4.363470 35 H 5.105908 6.106397 3.316771 10.932314 6.143108 36 H 6.937390 8.959967 3.347606 7.717571 8.244894 37 H 6.873945 9.084579 4.065370 5.634831 8.089739 38 H 8.036562 10.276343 5.828172 3.489840 9.088389 39 H 6.612167 8.655796 4.887886 3.492755 7.471123 40 H 5.152393 7.215995 2.524634 5.646796 6.236307 41 H 4.136810 4.399823 4.942386 10.693283 4.476084 42 H 7.042133 6.038774 8.286361 14.894306 6.981634 43 H 6.665472 5.967922 7.441369 14.662565 6.889516 44 H 3.260245 3.972116 4.039219 10.879024 4.124442 45 H 2.515567 4.194342 2.734787 9.116720 3.750671 46 H 5.640299 6.899313 3.003171 9.652918 6.634615 47 H 6.653135 7.873718 3.486197 10.574163 7.728601 48 H 6.077397 6.861580 4.185589 11.333103 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761205 2.549912 1.563997 0.000000 15 C 5.837061 3.921434 2.559829 1.535487 0.000000 16 C 5.440852 2.967380 2.521408 1.506384 2.487597 17 C 7.217638 4.773391 4.810862 3.917144 4.684919 18 C 6.661510 4.353958 4.257713 3.669281 4.360464 19 C 10.318085 8.893426 8.893365 8.911165 9.277900 20 C 7.362446 5.317664 5.263312 4.931989 5.495733 21 C 8.331480 6.337360 6.493730 6.138069 6.787774 22 C 9.200969 7.409567 7.556355 7.334691 7.902973 23 C 9.203181 7.604137 7.591232 7.529402 7.943142 24 C 8.334767 6.780060 6.573040 6.590072 6.879372 25 C 7.371514 5.594231 5.324935 5.230491 5.568359 26 C 3.217756 2.512151 1.526222 2.538038 3.004372 27 C 3.596443 3.566521 2.532742 3.629384 3.683212 28 C 4.231147 4.701398 3.806290 4.779450 4.687028 29 C 4.541330 5.062996 4.350544 5.133887 5.128790 30 C 4.241785 4.382730 3.848984 4.427805 4.661915 31 C 3.585081 3.107797 2.563065 3.125048 3.627288 32 H 3.130872 4.459239 5.201465 6.632937 7.612546 33 H 1.080515 2.856854 3.532139 4.814540 5.835174 34 H 4.351473 2.648788 1.924642 2.495956 3.085104 35 H 4.879909 2.752049 2.166736 1.092269 2.154949 36 H 8.142241 5.731518 5.869893 4.953888 5.684895 37 H 8.570711 6.485517 6.781890 6.303516 7.067797 38 H 10.029283 8.262010 8.512835 8.264400 8.883788 39 H 8.587127 7.243814 6.918263 7.065652 7.216566 40 H 6.837645 5.128041 4.621421 4.608458 4.789187 41 H 3.895069 3.805291 2.724304 3.871272 3.833718 42 H 5.364957 6.107471 5.433378 6.185753 6.097079 43 H 4.901126 5.065829 4.698200 5.102197 5.375198 44 H 2.739456 1.090525 2.189892 2.811051 4.229418 45 H 3.310251 1.090397 2.180602 2.759723 4.196317 46 H 6.013990 4.218063 2.779555 2.168797 1.091947 47 H 6.795741 4.716549 3.511108 2.172221 1.092441 48 H 5.800293 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265584 6.752704 27 C 4.883017 7.242770 6.558775 10.508375 7.369652 28 C 6.138802 8.536365 7.912792 11.845056 8.751330 29 C 6.585607 8.990817 8.553177 12.888430 9.542915 30 C 5.873507 8.211968 7.955600 12.700151 9.081657 31 C 4.526806 6.845979 6.597999 11.456124 7.748365 32 H 6.799643 7.999893 7.096276 8.866455 7.171558 33 H 5.699181 7.612360 7.191522 11.226151 8.044362 34 H 2.462898 4.205588 3.185709 7.077231 3.780438 35 H 2.119923 4.266239 4.328775 9.791503 5.699083 36 H 3.490190 1.079737 2.208319 6.610867 2.939437 37 H 4.822911 2.753823 2.728974 4.585130 2.160759 38 H 6.860111 5.077918 4.649084 2.674428 3.403839 39 H 6.179638 5.875498 4.633399 2.675657 3.403791 40 H 3.777274 4.022337 2.685850 4.594618 2.150442 41 H 4.905384 7.146768 6.288542 9.751876 6.912500 42 H 7.650973 10.058723 9.631163 13.907530 10.615002 43 H 6.516478 8.769538 8.653840 13.590472 9.854893 44 H 3.359461 5.097875 4.953240 9.791486 6.061264 45 H 2.575754 3.926620 3.505855 8.032525 4.421624 46 H 2.771999 4.808306 4.204385 8.591981 5.104576 47 H 2.697883 4.501966 4.416668 9.466636 5.610881 48 H 3.440267 5.717019 5.413289 10.251239 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045994 9.003606 7.910637 6.707497 27 C 8.683859 9.587458 9.346243 8.140961 7.064479 28 C 10.067079 10.970984 10.707350 9.482125 8.429804 29 C 10.820951 11.824524 11.687962 10.518370 9.384631 30 C 10.294398 11.398301 11.424173 10.348659 9.125608 31 C 8.937418 10.065562 10.151214 9.126060 7.870816 32 H 7.926428 8.358577 8.084683 7.338358 6.851654 33 H 9.043220 9.999678 10.059153 9.171715 8.125496 34 H 5.098515 5.984118 5.823889 4.714528 3.533817 35 H 6.793267 8.061608 8.386629 7.535243 6.162736 36 H 2.942360 4.261482 5.271869 5.280237 4.280307 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245475 9.034170 8.660974 7.402979 6.428277 42 H 11.899076 12.891571 12.727151 11.537999 10.426083 43 H 11.020421 12.176485 12.285887 11.256880 10.001141 44 H 6.998477 8.151124 8.472242 7.719728 6.495233 45 H 5.339957 6.428697 6.725877 6.025082 4.851159 46 H 6.463410 7.450197 7.320495 6.160234 4.928941 47 H 6.816535 7.973391 8.115802 7.142581 5.826635 48 H 7.844927 8.947019 8.939310 7.825651 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571968 5.508181 6.292226 7.062072 7.112978 33 H 3.039450 3.519032 3.894032 3.885984 3.446273 34 H 3.197160 3.608521 4.993062 5.876727 5.635442 35 H 2.757148 4.038904 4.997526 5.053979 4.097900 36 H 7.296655 8.317845 9.606331 10.030243 9.206813 37 H 8.305359 9.121399 10.489987 11.129278 10.478439 38 H 10.017178 10.603366 11.987675 12.810986 12.339048 39 H 8.138887 8.185049 9.473540 10.602765 10.574517 40 H 5.903067 6.145393 7.489175 8.493106 8.325137 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987474 4.922259 4.980830 4.053180 45 H 3.461188 4.469655 5.690326 6.120459 5.429146 46 H 3.332308 3.678808 4.772525 5.478581 5.250835 47 H 4.011283 4.743909 5.668834 5.992903 5.429110 48 H 2.669411 3.206001 3.958349 4.274016 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987653 4.161772 0.000000 34 H 4.435530 4.999067 4.917496 0.000000 35 H 2.822259 7.126005 4.727873 3.497592 0.000000 36 H 7.843303 8.811896 8.542831 5.245353 5.211422 37 H 9.099595 8.383368 9.217205 5.628647 6.805505 38 H 10.991829 9.103689 10.832831 7.004675 8.928709 39 H 9.428032 7.388061 9.449313 5.000135 8.073207 40 H 7.128115 6.501719 7.550415 2.758985 5.623685 41 H 3.366856 5.163954 4.095518 3.167662 4.521614 42 H 3.386798 7.822881 4.648117 6.929939 6.061529 43 H 2.135387 7.906593 3.970813 6.557121 4.570430 44 H 2.817160 5.159666 2.705670 3.630507 2.567502 45 H 4.112120 4.598771 3.800785 2.535808 3.068472 46 H 4.260272 7.381397 6.168689 2.655960 3.061226 47 H 4.435388 8.581585 6.759707 3.899527 2.514258 48 H 3.079921 7.835951 5.637732 3.749932 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290724 4.956591 4.301984 0.000000 40 H 4.746265 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794602 10.072375 7.344529 5.464491 42 H 11.094233 12.212373 13.882484 11.581777 9.514921 43 H 9.715161 11.120593 13.085363 11.535281 9.242374 44 H 5.988216 7.000912 8.947556 8.244581 6.076744 45 H 4.832404 5.443997 7.240890 6.600392 4.560036 46 H 5.819324 6.901124 8.477545 6.381343 4.040918 47 H 5.394067 7.007704 8.907852 7.553409 5.155214 48 H 6.714880 8.126434 9.937834 8.087018 5.700769 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977608 4.533255 0.000000 45 H 4.538864 7.175537 6.084901 1.772508 0.000000 46 H 3.518097 6.438947 6.085565 4.762006 4.407699 47 H 4.912431 6.912933 6.010021 4.911738 4.850896 48 H 3.563378 5.175718 4.578558 4.426067 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413964670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989428811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000033 -0.000002 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1364 256. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000184 0.000001336 0.000000787 2 9 0.000000279 0.000001656 0.000001140 3 9 -0.000001064 0.000000069 -0.000000377 4 8 -0.000000335 -0.000000089 -0.000000048 5 7 0.000001404 0.000000041 0.000000204 6 7 0.000001036 -0.000001099 -0.000000130 7 7 0.000001346 -0.000000702 -0.000000024 8 7 -0.000000343 0.000000145 -0.000000165 9 7 -0.000000560 -0.000002611 -0.000002032 10 6 0.000001634 -0.000001379 -0.000000083 11 6 0.000001415 -0.000000528 0.000000412 12 6 0.000000851 0.000000185 0.000000511 13 6 -0.000000079 0.000000442 0.000000028 14 6 -0.000000473 0.000000916 0.000000457 15 6 -0.000001195 0.000001228 0.000000130 16 6 -0.000000262 0.000000836 0.000000298 17 6 0.000000105 0.000000638 0.000000536 18 6 -0.000000081 0.000000191 0.000000213 19 6 0.000000403 -0.000002796 -0.000001313 20 6 -0.000000062 -0.000000568 -0.000000416 21 6 0.000000295 -0.000000662 -0.000000312 22 6 0.000000239 -0.000001266 -0.000000675 23 6 -0.000000494 -0.000001609 -0.000000893 24 6 -0.000000381 -0.000001640 -0.000001108 25 6 -0.000000719 -0.000000857 -0.000000741 26 6 -0.000000177 0.000000681 0.000000493 27 6 -0.000000595 0.000000224 -0.000000033 28 6 -0.000000744 0.000000524 -0.000000199 29 6 -0.000000497 0.000001042 0.000000459 30 6 -0.000000169 0.000001394 0.000000738 31 6 0.000000092 0.000001197 0.000000613 32 1 0.000001751 -0.000001818 -0.000000387 33 1 0.000001446 0.000000137 0.000000808 34 1 -0.000000287 -0.000000215 -0.000000249 35 1 -0.000000233 0.000001464 0.000000776 36 1 0.000000255 0.000000794 0.000000503 37 1 0.000000564 -0.000000365 0.000000072 38 1 0.000000541 -0.000001442 -0.000000589 39 1 -0.000000741 -0.000001944 -0.000001456 40 1 -0.000000731 -0.000000816 -0.000000827 41 1 -0.000000706 -0.000000202 -0.000000412 42 1 -0.000000614 0.000001153 0.000000478 43 1 0.000000084 0.000001857 0.000001097 44 1 0.000001128 0.000000700 0.000000778 45 1 0.000000808 0.000000061 0.000000522 46 1 -0.000001473 0.000000751 -0.000000170 47 1 -0.000001483 0.000001580 0.000000337 48 1 -0.000001361 0.000001371 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002796 RMS 0.000000902 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 0.000000515 RMS 0.000000076 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 32 33 34 35 36 37 38 39 40 19 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= -8.34D-10 DEPred=-8.50D-10 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.88D-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 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00062 0.00185 0.00314 0.00422 0.00564 Eigenvalues --- 0.00704 0.00847 0.00985 0.01033 0.01534 Eigenvalues --- 0.01571 0.01773 0.01848 0.01860 0.01939 Eigenvalues --- 0.01988 0.02045 0.02089 0.02125 0.02151 Eigenvalues --- 0.02174 0.02184 0.02225 0.02251 0.02282 Eigenvalues --- 0.02327 0.02333 0.02390 0.02620 0.02703 Eigenvalues --- 0.02804 0.03063 0.03485 0.03841 0.04391 Eigenvalues --- 0.04627 0.04737 0.04994 0.05313 0.05388 Eigenvalues --- 0.05598 0.05601 0.05951 0.06495 0.07263 Eigenvalues --- 0.07679 0.08217 0.08394 0.09037 0.11277 Eigenvalues --- 0.11919 0.12857 0.13878 0.14008 0.14509 Eigenvalues --- 0.14892 0.15267 0.15407 0.15554 0.15790 Eigenvalues --- 0.15868 0.15904 0.15997 0.16111 0.16493 Eigenvalues --- 0.17028 0.18796 0.19241 0.19595 0.19965 Eigenvalues --- 0.20470 0.21273 0.21599 0.21738 0.22375 Eigenvalues --- 0.22434 0.22795 0.23327 0.24077 0.24313 Eigenvalues --- 0.24652 0.24885 0.25269 0.25600 0.26591 Eigenvalues --- 0.27173 0.27900 0.28651 0.29218 0.30534 Eigenvalues --- 0.31869 0.32338 0.32669 0.33131 0.34194 Eigenvalues --- 0.34402 0.34496 0.34547 0.34641 0.35163 Eigenvalues --- 0.35389 0.35482 0.35510 0.35616 0.35706 Eigenvalues --- 0.35748 0.36094 0.36146 0.36267 0.36653 Eigenvalues --- 0.37497 0.38183 0.38648 0.38949 0.40357 Eigenvalues --- 0.41023 0.42613 0.42708 0.43327 0.43803 Eigenvalues --- 0.44922 0.45403 0.46086 0.46358 0.46759 Eigenvalues --- 0.47249 0.48275 0.48563 0.49665 0.50380 Eigenvalues --- 0.51508 0.51724 0.53038 0.54659 0.58449 Eigenvalues --- 0.61440 0.66066 1.26801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-3.20003622D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.48988 0.01649 0.24381 0.00669 0.24313 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.873223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926231 6.673691 2 9 0 -2.014836 10.809360 2.836354 3 9 0 2.403561 9.481230 -0.007306 4 8 0 1.073322 8.394736 4.462046 5 7 0 1.118726 11.163829 5.087795 6 7 0 2.143236 10.900669 5.930134 7 7 0 2.713889 12.533223 4.472632 8 7 0 -0.509837 7.358279 6.485079 9 7 0 3.787399 4.284623 11.983375 10 6 0 3.070920 11.746357 5.522152 11 6 0 1.479629 12.132304 4.227397 12 6 0 -0.105596 10.394857 5.142202 13 6 0 -0.065296 9.168643 4.189080 14 6 0 -1.364276 8.316386 4.369068 15 6 0 -1.369615 7.100453 3.431411 16 6 0 -1.497271 7.857336 5.797625 17 6 0 -2.208355 7.236627 8.038627 18 6 0 -0.889751 7.008707 7.764421 19 6 0 2.997206 4.747611 11.271979 20 6 0 0.110850 6.432131 8.681619 21 6 0 -0.107471 6.402895 10.064232 22 6 0 0.833235 5.848462 10.917196 23 6 0 2.017878 5.319981 10.391898 24 6 0 2.251838 5.352220 9.013040 25 6 0 1.301845 5.905459 8.168707 26 6 0 0.057831 9.654018 2.747343 27 6 0 1.183264 9.331011 1.991464 28 6 0 1.306143 9.807521 0.696397 29 6 0 0.343042 10.607144 0.103592 30 6 0 -0.785383 10.935820 0.846440 31 6 0 -0.906449 10.458285 2.140034 32 1 0 4.037446 11.801975 6.002449 33 1 0 0.820419 12.508993 3.458593 34 1 0 0.916330 7.957450 5.317647 35 1 0 -2.220436 8.952049 4.132481 36 1 0 -2.756601 7.023053 8.943970 37 1 0 -1.010511 6.831410 10.484951 38 1 0 0.658962 5.831189 11.986852 39 1 0 3.171042 4.943585 8.609178 40 1 0 1.477136 5.927186 7.099629 41 1 0 1.959030 8.713488 2.423642 42 1 0 0.474336 10.962678 -0.911100 43 1 0 -1.570782 11.558103 0.434472 44 1 0 -0.944907 11.045770 4.894989 45 1 0 -0.214870 10.059243 6.173894 46 1 0 -0.487709 6.482558 3.612507 47 1 0 -2.263834 6.495549 3.598422 48 1 0 -1.361996 7.422322 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651715 4.243819 4.788017 0.000000 5 N 5.467717 3.874770 5.517426 2.839279 0.000000 6 N 5.980948 5.183568 6.110300 3.095109 1.352187 7 N 7.656843 5.292443 5.429624 4.451815 2.190482 8 N 2.553376 5.242917 7.426027 2.770072 4.368848 9 N 9.349628 12.645399 13.141391 8.990530 10.099224 10 C 7.258064 5.827211 6.012576 4.043215 2.083042 11 C 6.608455 3.987037 5.080802 3.766903 1.344797 12 C 4.095293 3.022242 5.800691 2.419286 1.446804 13 C 4.035221 2.884879 4.878793 1.403529 2.488044 14 C 2.848384 2.997893 5.891189 2.440628 3.845751 15 C 3.718429 3.811351 5.632915 2.950477 5.044450 16 C 1.733991 4.213247 7.179885 2.946272 4.275535 17 C 1.718385 6.313915 9.541753 4.990246 5.932942 18 C 2.539957 6.324289 8.795397 4.084166 5.335106 19 C 8.192653 11.533653 12.246707 7.961033 9.107178 20 C 3.986522 7.605643 9.489518 4.752155 6.026638 21 C 4.705035 8.677395 10.826693 6.061864 6.995354 22 C 6.079276 9.900608 11.619280 6.943351 7.894084 23 C 6.761464 10.172626 11.207505 6.746070 7.943082 24 C 6.292605 9.280966 9.921612 5.599764 7.103964 25 C 4.975589 7.967597 8.991501 4.470800 6.097213 26 C 5.263410 2.374592 3.622209 2.357375 2.980394 27 C 6.428860 3.623147 2.346651 2.644328 3.598702 28 C 7.598823 4.075782 1.343872 4.028682 4.599899 29 C 7.840702 3.615033 2.350686 4.942082 5.074826 30 C 6.919829 2.342500 3.607503 4.794214 4.654751 31 C 5.596003 1.355226 4.064711 3.683675 3.645328 32 H 8.055207 6.902142 6.646247 4.771599 3.124540 33 H 6.773019 3.363718 4.866841 4.242403 2.133717 34 H 4.137099 4.783507 5.734883 0.973611 3.220973 35 H 2.847016 2.274163 6.228902 3.356792 4.117596 36 H 2.454660 7.224217 10.620510 6.052889 6.858154 37 H 4.432945 8.679504 11.347461 6.562144 7.241050 38 H 6.778575 10.754673 12.658050 7.960287 8.731863 39 H 7.115230 9.727597 9.768471 5.788746 7.436638 40 H 4.914427 7.362405 7.999876 3.634380 5.621243 41 H 6.572388 4.511610 2.587768 2.245255 3.715911 42 H 8.874975 4.501433 2.594888 5.985299 6.036758 43 H 7.357884 2.554767 4.505993 5.763638 5.389092 44 H 4.133554 2.332084 6.139423 3.359861 2.075979 45 H 3.537300 3.865453 6.737767 2.713014 2.044065 46 H 4.210341 4.653573 5.518561 2.610547 5.164437 47 H 3.469076 4.387677 6.610608 3.935653 5.954224 48 H 4.613160 3.478442 4.914708 3.343570 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460413 6.420467 0.000000 9 N 9.116855 11.207278 7.625277 0.000000 10 C 1.319937 1.359456 5.744934 9.896373 0.000000 11 C 2.203772 1.320711 5.643263 11.272404 2.087475 12 C 2.435966 3.601449 3.344777 9.964538 3.472919 13 C 3.302846 4.373176 2.957473 9.972359 4.272883 14 C 4.627968 5.867187 2.474983 10.038552 5.724095 15 C 5.746771 6.875620 3.182857 10.375922 6.758252 16 C 4.746865 6.430661 1.302565 8.885691 6.005725 17 C 6.066901 8.062180 2.305054 7.760439 7.385191 18 C 5.264123 7.371728 1.379584 6.862647 6.569628 19 C 8.192966 10.340558 6.483005 1.159675 9.058056 20 C 5.627530 7.855872 2.463289 5.387986 6.854578 21 C 6.510485 8.763959 3.726257 4.831169 7.699691 22 C 7.218843 9.473928 4.871042 3.508476 8.300536 23 C 7.146127 9.356976 5.080082 2.595374 8.131521 24 C 6.348338 8.508561 4.247553 3.510071 7.330906 25 C 5.538164 7.718944 2.868358 4.832885 6.652064 26 C 4.004150 4.280315 4.423046 11.315669 4.599582 27 C 4.347240 4.330494 5.191420 11.492860 4.675778 28 C 5.411811 4.865302 6.542584 12.808392 5.491943 29 C 6.105362 5.330967 7.211512 13.891260 6.172513 30 C 5.867025 5.286386 6.683485 13.754274 6.114763 31 C 4.884786 4.780505 5.352266 12.531467 5.377481 32 H 2.098956 2.151015 6.376296 9.609608 1.080718 33 H 3.231883 2.148044 6.120380 12.211271 3.147164 34 H 3.246995 4.988284 1.938003 8.134164 4.363473 35 H 5.105909 6.106397 3.316771 10.932314 6.143109 36 H 6.937400 8.959972 3.347606 7.717571 8.244903 37 H 6.873962 9.084592 4.065370 5.634832 8.089756 38 H 8.036575 10.276356 5.828173 3.489841 9.088404 39 H 6.612148 8.655785 4.887884 3.492754 7.471108 40 H 5.152372 7.215983 2.524631 5.646796 6.236291 41 H 4.136808 4.399836 4.942385 10.693281 4.476087 42 H 7.042127 6.038774 8.286360 14.894304 6.981628 43 H 6.665467 5.967915 7.441369 14.662563 6.889508 44 H 3.260246 3.972114 4.039216 10.879018 4.124441 45 H 2.515568 4.194342 2.734784 9.116713 3.750671 46 H 5.640298 6.899318 3.003173 9.652922 6.634618 47 H 6.653136 7.873721 3.486201 10.574169 7.728603 48 H 6.077394 6.861581 4.185591 11.333105 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342386 1.553598 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837063 3.921435 2.559829 1.535487 0.000000 16 C 5.440854 2.967381 2.521408 1.506383 2.487597 17 C 7.217642 4.773394 4.810863 3.917144 4.684919 18 C 6.661512 4.353957 4.257713 3.669281 4.360466 19 C 10.318084 8.893421 8.893363 8.911165 9.277904 20 C 7.362447 5.317661 5.263311 4.931989 5.495736 21 C 8.331485 6.337361 6.493732 6.138069 6.787776 22 C 9.200973 7.409566 7.556356 7.334691 7.902975 23 C 9.203180 7.604132 7.591230 7.529402 7.943146 24 C 8.334760 6.780050 6.573035 6.590071 6.879377 25 C 7.371507 5.594221 5.324929 5.230490 5.568364 26 C 3.217759 2.512151 1.526222 2.538038 3.004371 27 C 3.596452 3.566522 2.532742 3.629383 3.683209 28 C 4.231155 4.701399 3.806290 4.779449 4.687025 29 C 4.541333 5.062996 4.350544 5.133887 5.128788 30 C 4.241783 4.382730 3.848984 4.427805 4.661914 31 C 3.585078 3.107797 2.563065 3.125049 3.627288 32 H 3.130872 4.459238 5.201465 6.632938 7.612546 33 H 1.080515 2.856854 3.532143 4.814541 5.835177 34 H 4.351477 2.648786 1.924641 2.495957 3.085105 35 H 4.879909 2.752050 2.166737 1.092269 2.154949 36 H 8.142245 5.731521 5.869894 4.953888 5.684894 37 H 8.570721 6.485522 6.781894 6.303517 7.067797 38 H 10.029291 8.262012 8.512837 8.264401 8.883790 39 H 8.587116 7.243800 6.918256 7.065651 7.216572 40 H 6.837632 5.128026 4.621411 4.608455 4.789192 41 H 3.895081 3.805293 2.724304 3.871270 3.833714 42 H 5.364960 6.107472 5.433378 6.185752 6.097077 43 H 4.901121 5.065830 4.698200 5.102197 5.375198 44 H 2.739453 1.090525 2.189892 2.811050 4.229417 45 H 3.310250 1.090397 2.180602 2.759725 4.196318 46 H 6.013995 4.218063 2.779554 2.168796 1.091947 47 H 6.795743 4.716550 3.511108 2.172221 1.092441 48 H 5.800294 4.242881 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735584 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035110 2.503617 3.719898 1.400048 22 C 5.973009 4.411852 3.775558 2.453673 2.420809 23 C 6.316786 5.203120 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764648 2.454370 2.420718 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866605 6.243162 5.750362 10.265583 6.752704 27 C 4.883016 7.242769 6.558775 10.508373 7.369651 28 C 6.138801 8.536365 7.912792 11.845055 8.751329 29 C 6.585606 8.990817 8.553177 12.888429 9.542914 30 C 5.873507 8.211969 7.955600 12.700149 9.081656 31 C 4.526807 6.845980 6.598000 11.456123 7.748364 32 H 6.799649 7.999904 7.096283 8.866459 7.171565 33 H 5.699181 7.612360 7.191522 11.226150 8.044361 34 H 2.462899 4.205589 3.185710 7.077230 3.780437 35 H 2.119923 4.266240 4.328775 9.791503 5.699083 36 H 3.490190 1.079737 2.208318 6.610867 2.939437 37 H 4.822912 2.753821 2.728974 4.585131 2.160759 38 H 6.860112 5.077917 4.649084 2.674428 3.403839 39 H 6.179637 5.875498 4.633398 2.675656 3.403791 40 H 3.777272 4.022337 2.685850 4.594619 2.150442 41 H 4.905382 7.146767 6.288541 9.751875 6.912499 42 H 7.650973 10.058723 9.631163 13.907529 10.615001 43 H 6.516478 8.769540 8.653841 13.590470 9.854893 44 H 3.359460 5.097876 4.953238 9.791479 6.061259 45 H 2.575757 3.926624 3.505854 8.032518 4.421620 46 H 2.771998 4.808304 4.204386 8.591984 5.104578 47 H 2.697884 4.501966 4.416671 9.466642 5.610886 48 H 3.440267 5.717019 5.413291 10.251242 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045995 9.003604 7.910632 6.707492 27 C 8.683861 9.587459 9.346242 8.140956 7.064474 28 C 10.067080 10.970986 10.707349 9.482120 8.429799 29 C 10.820953 11.824525 11.687960 10.518365 9.384627 30 C 10.294399 11.398301 11.424171 10.348655 9.125603 31 C 8.937419 10.065563 10.151213 9.126056 7.870812 32 H 7.926442 8.358590 8.084687 7.338351 6.851648 33 H 9.043222 9.999680 10.059151 9.171709 8.125490 34 H 5.098517 5.984120 5.823888 4.714524 3.533812 35 H 6.793267 8.061609 8.386628 7.535242 6.162734 36 H 2.942358 4.261480 5.271869 5.280238 4.280307 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034172 8.660973 7.402974 6.428272 42 H 11.899077 12.891572 12.727149 11.537995 10.426079 43 H 11.020422 12.176486 12.285885 11.256875 10.001137 44 H 6.998475 8.151122 8.472235 7.719718 6.495223 45 H 5.339957 6.428695 6.725870 6.025070 4.851146 46 H 6.463411 7.450199 7.320498 6.160239 4.928945 47 H 6.816537 7.973394 8.115808 7.142590 5.826643 48 H 7.844929 8.947020 8.939313 7.825654 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571964 5.508178 6.292222 7.062065 7.112970 33 H 3.039457 3.519047 3.894047 3.885994 3.446276 34 H 3.197159 3.608520 4.993062 5.876726 5.635442 35 H 2.757149 4.038903 4.997526 5.053979 4.097900 36 H 7.296656 8.317845 9.606332 10.030243 9.206815 37 H 8.305363 9.121402 10.489991 11.129280 10.478442 38 H 10.017181 10.603369 11.987678 12.810988 12.339050 39 H 8.138880 8.185042 9.473533 10.602758 10.574510 40 H 5.903058 6.145383 7.489166 8.493098 8.325129 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987476 4.922262 4.980832 4.053182 45 H 3.461189 4.469656 5.690327 6.120460 5.429147 46 H 3.332308 3.678806 4.772523 5.478580 5.250835 47 H 4.011282 4.743905 5.668830 5.992900 5.429109 48 H 2.669410 3.205996 3.958344 4.274013 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416062 0.000000 33 H 2.987653 4.161772 0.000000 34 H 4.435530 4.999070 4.917502 0.000000 35 H 2.822261 7.126005 4.727872 3.497592 0.000000 36 H 7.843305 8.811908 8.542831 5.245354 5.211423 37 H 9.099598 8.383389 9.217210 5.628651 6.805506 38 H 10.991831 9.103709 10.832836 7.004678 8.928709 39 H 9.428026 7.388045 9.449304 5.000128 8.073205 40 H 7.128108 6.501703 7.550404 2.758974 5.623683 41 H 3.366856 5.163955 4.095536 3.167662 4.521613 42 H 3.386798 7.822873 4.648127 6.929938 6.061529 43 H 2.135387 7.906584 3.970811 6.557120 4.570430 44 H 2.817161 5.159666 2.705665 3.630505 2.567501 45 H 4.112121 4.598772 3.800784 2.535805 3.068475 46 H 4.260273 7.381399 6.168695 2.655962 3.061226 47 H 4.435388 8.581587 6.759709 3.899529 2.514258 48 H 3.079921 7.835948 5.637736 3.749932 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727128 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746266 4.297256 4.956165 2.472959 0.000000 41 H 8.222495 8.794606 10.072378 7.344521 5.464481 42 H 11.094233 12.212376 13.882487 11.581770 9.514913 43 H 9.715163 11.120596 13.085365 11.535274 9.242367 44 H 5.988217 7.000915 8.947557 8.244568 6.076729 45 H 4.832408 5.444002 7.240891 6.600376 4.560018 46 H 5.819321 6.901123 8.477546 6.381349 4.040925 47 H 5.394067 7.007703 8.907854 7.553419 5.155224 48 H 6.714880 8.126434 9.937836 8.087022 5.700773 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977610 4.533257 0.000000 45 H 4.538864 7.175538 6.084903 1.772509 0.000000 46 H 3.518093 6.438946 6.085565 4.762005 4.407700 47 H 4.912427 6.912930 6.010020 4.911738 4.850899 48 H 3.563372 5.175714 4.578558 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413492316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988956498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2368 81. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000000087 0.000001265 0.000000847 2 9 0.000000475 0.000001600 0.000001095 3 9 -0.000000886 0.000000052 -0.000000439 4 8 -0.000000009 -0.000000095 -0.000000194 5 7 0.000001075 0.000000000 -0.000000026 6 7 0.000000903 -0.000000851 0.000000002 7 7 0.000001733 -0.000000883 0.000000051 8 7 -0.000000631 0.000000189 -0.000000309 9 7 -0.000000640 -0.000002651 -0.000001977 10 6 0.000002009 -0.000001146 -0.000000230 11 6 0.000001095 -0.000000674 0.000000481 12 6 0.000000741 0.000000006 0.000000489 13 6 -0.000000205 0.000000659 0.000000139 14 6 -0.000000637 0.000001046 0.000000266 15 6 -0.000001340 0.000001145 0.000000161 16 6 0.000000092 0.000000762 0.000000732 17 6 -0.000000070 0.000000836 0.000000404 18 6 0.000000047 0.000000253 -0.000000087 19 6 0.000000282 -0.000002572 -0.000001433 20 6 -0.000000079 -0.000000483 -0.000000477 21 6 0.000000252 -0.000000765 -0.000000163 22 6 0.000000333 -0.000001274 -0.000000493 23 6 -0.000000418 -0.000001678 -0.000000884 24 6 -0.000000424 -0.000001730 -0.000001207 25 6 -0.000000392 -0.000000919 -0.000000814 26 6 -0.000000296 0.000000717 0.000000411 27 6 -0.000000535 0.000000293 -0.000000132 28 6 -0.000000910 0.000000532 0.000000003 29 6 -0.000000575 0.000001038 0.000000433 30 6 -0.000000131 0.000001395 0.000000636 31 6 -0.000000104 0.000001168 0.000000750 32 1 0.000001748 -0.000001817 -0.000000336 33 1 0.000001504 0.000000089 0.000000827 34 1 -0.000000331 -0.000000378 -0.000000015 35 1 -0.000000100 0.000001392 0.000000803 36 1 0.000000173 0.000000779 0.000000536 37 1 0.000000652 -0.000000368 0.000000119 38 1 0.000000561 -0.000001361 -0.000000645 39 1 -0.000000811 -0.000001971 -0.000001458 40 1 -0.000000785 -0.000000939 -0.000000730 41 1 -0.000000685 -0.000000199 -0.000000397 42 1 -0.000000603 0.000001172 0.000000463 43 1 0.000000081 0.000001866 0.000001115 44 1 0.000001191 0.000000635 0.000000877 45 1 0.000000738 0.000000112 0.000000364 46 1 -0.000001412 0.000000701 -0.000000180 47 1 -0.000001392 0.000001659 0.000000330 48 1 -0.000001371 0.000001393 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000905 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 0.000000519 RMS 0.000000107 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 33 34 35 36 37 38 39 40 19 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= 7.82D-11 DEPred=-4.87D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 2.56D-05 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 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00012 0.00156 0.00301 0.00481 Eigenvalues --- 0.00591 0.00753 0.00935 0.01099 0.01171 Eigenvalues --- 0.01235 0.01568 0.01652 0.01801 0.01880 Eigenvalues --- 0.01922 0.02026 0.02088 0.02124 0.02151 Eigenvalues --- 0.02162 0.02195 0.02214 0.02243 0.02277 Eigenvalues --- 0.02301 0.02359 0.02454 0.02485 0.02679 Eigenvalues --- 0.03021 0.03281 0.03422 0.03919 0.04185 Eigenvalues --- 0.04405 0.04492 0.04738 0.04856 0.05228 Eigenvalues --- 0.05474 0.05545 0.05673 0.06303 0.06804 Eigenvalues --- 0.07116 0.07680 0.08263 0.09290 0.10821 Eigenvalues --- 0.11699 0.12524 0.13021 0.13684 0.14031 Eigenvalues --- 0.14270 0.14852 0.15048 0.15461 0.15591 Eigenvalues --- 0.15808 0.15944 0.15972 0.16069 0.16580 Eigenvalues --- 0.17166 0.17424 0.17966 0.18772 0.19211 Eigenvalues --- 0.19973 0.21141 0.21523 0.21607 0.22058 Eigenvalues --- 0.22420 0.22496 0.22777 0.23354 0.23906 Eigenvalues --- 0.24125 0.24495 0.24958 0.25303 0.26095 Eigenvalues --- 0.26513 0.27293 0.27932 0.29302 0.31029 Eigenvalues --- 0.31189 0.31620 0.32112 0.32751 0.33731 Eigenvalues --- 0.33924 0.34295 0.34350 0.34512 0.34578 Eigenvalues --- 0.35107 0.35432 0.35517 0.35543 0.35606 Eigenvalues --- 0.35683 0.35898 0.36165 0.36291 0.36402 Eigenvalues --- 0.36484 0.37708 0.37850 0.38432 0.39099 Eigenvalues --- 0.40434 0.41104 0.42527 0.42926 0.43477 Eigenvalues --- 0.44223 0.44690 0.45609 0.46023 0.46254 Eigenvalues --- 0.46826 0.47732 0.48533 0.48640 0.49349 Eigenvalues --- 0.50434 0.51956 0.52424 0.54242 0.56715 Eigenvalues --- 0.58819 0.64890 1.20193 Eigenvalue 1 is 6.83D-09 Eigenvector: D66 D65 D53 D73 D68 1 -0.20484 -0.19588 0.19414 0.19337 -0.19171 D52 D67 D75 D49 D7 1 0.18780 -0.18275 0.17888 0.16751 0.16676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-6.03441862D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11839 0.43609 0.01234 0.39569 0.03749 Iteration 1 RMS(Cart)= 0.00004710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 -0.00001 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78687 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 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0.00003 -0.00865 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.441674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992076 7.926224 6.673670 2 9 0 -2.014850 10.809350 2.836394 3 9 0 2.403506 9.481245 -0.007346 4 8 0 1.073359 8.394765 4.462056 5 7 0 1.118723 11.163845 5.087765 6 7 0 2.143259 10.900690 5.930072 7 7 0 2.713875 12.533241 4.472558 8 7 0 -0.509815 7.358292 6.485095 9 7 0 3.787317 4.284548 11.983438 10 6 0 3.070937 11.746374 5.522065 11 6 0 1.479604 12.132319 4.227357 12 6 0 -0.105587 10.394862 5.142198 13 6 0 -0.065271 9.168646 4.189082 14 6 0 -1.364238 8.316366 4.369060 15 6 0 -1.369542 7.100422 3.431417 16 6 0 -1.497253 7.857327 5.797619 17 6 0 -2.208345 7.236638 8.038615 18 6 0 -0.889739 7.008709 7.764430 19 6 0 2.997153 4.747561 11.272032 20 6 0 0.110856 6.432138 8.681634 21 6 0 -0.107477 6.402899 10.064241 22 6 0 0.833214 5.848452 10.917219 23 6 0 2.017849 5.319946 10.391936 24 6 0 2.251820 5.352180 9.013080 25 6 0 1.301847 5.905445 8.168738 26 6 0 0.057831 9.654032 2.747349 27 6 0 1.183245 9.331020 1.991444 28 6 0 1.306106 9.807543 0.696381 29 6 0 0.343001 10.607185 0.103603 30 6 0 -0.785409 10.935863 0.846477 31 6 0 -0.906455 10.458316 2.140069 32 1 0 4.037472 11.802000 6.002344 33 1 0 0.820365 12.509013 3.458578 34 1 0 0.916362 7.957479 5.317660 35 1 0 -2.220400 8.952022 4.132450 36 1 0 -2.756604 7.023070 8.943951 37 1 0 -1.010514 6.831423 10.484957 38 1 0 0.658929 5.831180 11.986873 39 1 0 3.171015 4.943519 8.609226 40 1 0 1.477145 5.927149 7.099662 41 1 0 1.959008 8.713474 2.423597 42 1 0 0.474279 10.962727 -0.911089 43 1 0 -1.570813 11.558149 0.434523 44 1 0 -0.944896 11.045768 4.894973 45 1 0 -0.214855 10.059259 6.173895 46 1 0 -0.487624 6.482547 3.612520 47 1 0 -2.263749 6.495501 3.598428 48 1 0 -1.361926 7.422288 2.387661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898171 0.000000 3 F 8.727335 5.419649 0.000000 4 O 4.651723 4.243823 4.788036 0.000000 5 N 5.467719 3.874741 5.517424 2.839256 0.000000 6 N 5.980973 5.183537 6.110277 3.095063 1.352185 7 N 7.656851 5.292416 5.429599 4.451785 2.190487 8 N 2.553376 5.242895 7.426046 2.770090 4.368856 9 N 9.349631 12.645418 13.141518 8.990586 10.099328 10 C 7.258089 5.827184 6.012542 4.043169 2.083049 11 C 6.608449 3.987008 5.080797 3.766886 1.344797 12 C 4.095289 3.022221 5.800694 2.419276 1.446802 13 C 4.035217 2.884880 4.878790 1.403526 2.488030 14 C 2.848385 2.997888 5.891160 2.440630 3.845747 15 C 3.718436 3.811381 5.632877 2.950475 5.044439 16 C 1.733986 4.213218 7.179879 2.946288 4.275545 17 C 1.718382 6.313859 9.541746 4.990252 5.932947 18 C 2.539963 6.324262 8.795420 4.084187 5.335130 19 C 8.192660 11.533666 12.246817 7.961083 9.107269 20 C 3.986527 7.605619 9.489556 4.752173 6.026669 21 C 4.705039 8.677364 10.826731 6.061879 6.995390 22 C 6.079283 9.900591 11.619343 6.943379 7.894140 23 C 6.761474 10.172632 11.207596 6.746114 7.943162 24 C 6.292613 9.280982 9.921707 5.599813 7.104045 25 C 4.975595 7.967601 8.991571 4.470840 6.097270 26 C 5.263388 2.374594 3.622208 2.357387 2.980365 27 C 6.428840 3.623149 2.346651 2.644347 3.598696 28 C 7.598797 4.075785 1.343871 4.028700 4.599883 29 C 7.840668 3.615035 2.350688 4.942099 5.074789 30 C 6.919790 2.342499 3.607507 4.794227 4.654698 31 C 5.595967 1.355225 4.064714 3.683684 3.645275 32 H 8.055237 6.902115 6.646212 4.771551 3.124546 33 H 6.772996 3.363690 4.866862 4.242406 2.133716 34 H 4.137103 4.783498 5.734907 0.973615 3.220961 35 H 2.847024 2.274132 6.228843 3.356787 4.117587 36 H 2.454650 7.224151 10.620503 6.052895 6.858159 37 H 4.432954 8.679465 11.347489 6.562156 7.241078 38 H 6.778581 10.754652 12.658113 7.960314 8.731920 39 H 7.115236 9.727629 9.768589 5.788806 7.436736 40 H 4.914438 7.362430 7.999957 3.634438 5.621315 41 H 6.572375 4.511612 2.587766 2.245276 3.715937 42 H 8.874939 4.501435 2.594891 5.985317 6.036722 43 H 7.357841 2.554770 4.505995 5.763650 5.389039 44 H 4.133553 2.332047 6.139402 3.359849 2.075966 45 H 3.537311 3.865428 6.737778 2.713011 2.044069 46 H 4.210359 4.653602 5.518537 2.610547 5.164421 47 H 3.469084 4.387703 6.610563 3.935651 5.954216 48 H 4.613157 3.478485 4.914656 3.343567 5.238648 6 7 8 9 10 6 N 0.000000 7 N 2.261675 0.000000 8 N 4.460429 6.420481 0.000000 9 N 9.116989 11.207432 7.625288 0.000000 10 C 1.319938 1.359455 5.744952 9.896534 0.000000 11 C 2.203766 1.320714 5.643270 11.272526 2.087478 12 C 2.435963 3.601451 3.344776 9.964597 3.472922 13 C 3.302821 4.373158 2.957478 9.972403 4.272859 14 C 4.627961 5.867176 2.474985 10.038567 5.724085 15 C 5.746745 6.875594 3.182856 10.375905 6.758219 16 C 4.746886 6.430673 1.302572 8.885706 6.005745 17 C 6.066933 8.062197 2.305045 7.760439 7.385225 18 C 5.264167 7.371764 1.379583 6.862648 6.569674 19 C 8.193086 10.340691 6.483016 1.159672 9.058197 20 C 5.627584 7.855920 2.463286 5.387988 6.854637 21 C 6.510551 8.764019 3.726250 4.831164 7.699766 22 C 7.218930 9.474014 4.871044 3.508468 8.300636 23 C 7.146234 9.357089 5.080093 2.595370 8.131643 24 C 6.348439 8.508670 4.247566 3.510074 7.331019 25 C 5.538237 7.719019 2.868368 4.832888 6.652143 26 C 4.004109 4.280275 4.423052 11.315731 4.599538 27 C 4.347215 4.330470 5.191435 11.492955 4.675746 28 C 5.411776 4.865260 6.542600 12.808495 5.491896 29 C 6.105310 5.330901 7.211521 13.891348 6.172448 30 C 5.866964 5.286309 6.683486 13.754335 6.114691 31 C 4.884728 4.780440 5.352264 12.531513 5.377419 32 H 2.098958 2.151016 6.376316 9.609794 1.080718 33 H 3.231877 2.148050 6.120385 12.211382 3.147168 34 H 3.246970 4.988271 1.938017 8.134212 4.363450 35 H 5.105905 6.106379 3.316778 10.932337 6.143099 36 H 6.937438 8.959993 3.347597 7.717570 8.244946 37 H 6.874022 9.084643 4.065364 5.634820 8.089825 38 H 8.036666 10.276447 5.828173 3.489827 9.088511 39 H 6.612264 8.655916 4.887900 3.492761 7.471239 40 H 5.152452 7.216068 2.524653 5.646795 6.236374 41 H 4.136813 4.399850 4.942405 10.693393 4.476088 42 H 7.042076 6.038705 8.286370 14.894399 6.981562 43 H 6.665406 5.967837 7.441366 14.662614 6.889438 44 H 3.260241 3.972104 4.039215 10.879075 4.124440 45 H 2.515582 4.194352 2.734789 9.116768 3.750689 46 H 5.640264 6.899287 3.003182 9.652906 6.634575 47 H 6.653117 7.873700 3.486193 10.574125 7.728578 48 H 6.077358 6.861544 4.185589 11.333096 6.940640 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342374 1.553596 0.000000 14 C 4.761199 2.549919 1.563997 0.000000 15 C 5.837049 3.921439 2.559830 1.535487 0.000000 16 C 5.440860 2.967388 2.521413 1.506384 2.487595 17 C 7.217641 4.773384 4.810855 3.917138 4.684914 18 C 6.661535 4.353966 4.257721 3.669285 4.360461 19 C 10.318190 8.893473 8.893402 8.911179 9.277888 20 C 7.362480 5.317671 5.263318 4.931989 5.495722 21 C 8.331524 6.337371 6.493737 6.138069 6.787761 22 C 9.201035 7.409592 7.556374 7.334697 7.902961 23 C 9.203270 7.604176 7.591263 7.529414 7.943131 24 C 8.334851 6.780098 6.573072 6.590083 6.879358 25 C 7.371570 5.594254 5.324956 5.230497 5.568348 26 C 3.217727 2.512138 1.526221 2.538026 3.004375 27 C 3.596444 3.566525 2.532739 3.629359 3.683179 28 C 4.231132 4.701395 3.806288 4.779426 4.687006 29 C 4.541282 5.062979 4.350543 5.133872 5.128795 30 C 4.241714 4.382701 3.848983 4.427799 4.661946 31 C 3.585015 3.107764 2.563064 3.125047 3.627325 32 H 3.130875 4.459241 5.201439 6.632927 7.612509 33 H 1.080516 2.856851 3.532144 4.814536 5.835177 34 H 4.351470 2.648774 1.924634 2.495952 3.085096 35 H 4.879889 2.752055 2.166728 1.092271 2.154955 36 H 8.142244 5.731508 5.869884 4.953880 5.684888 37 H 8.570749 6.485526 6.781897 6.303520 7.067792 38 H 10.029354 8.262036 8.512854 8.264407 8.883777 39 H 8.587228 7.243862 6.918303 7.065665 7.216550 40 H 6.837710 5.128076 4.621453 4.608471 4.789177 41 H 3.895109 3.805314 2.724303 3.871238 3.833652 42 H 5.364909 6.107455 5.433378 6.185737 6.097085 43 H 4.901051 5.065800 4.698201 5.102196 5.375241 44 H 2.739435 1.090522 2.189888 2.811062 4.229429 45 H 3.310253 1.090397 2.180607 2.759744 4.196332 46 H 6.013978 4.218065 2.779556 2.168800 1.091947 47 H 6.795731 4.716556 3.511108 2.172221 1.092441 48 H 5.800273 4.242883 2.824216 2.173781 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431660 0.000000 18 C 2.226560 1.365961 0.000000 19 C 7.735601 6.614204 5.702981 0.000000 20 C 3.596487 2.537595 1.474750 4.228318 0.000000 21 C 4.717085 3.035115 2.503611 3.719897 1.400045 22 C 5.973019 4.411859 3.775558 2.453668 2.420812 23 C 6.316802 5.203128 4.267291 1.435698 2.792620 24 C 5.538095 4.939011 3.764652 2.454373 2.420721 25 C 4.155359 3.756388 2.486705 3.720912 1.399616 26 C 3.866599 6.243144 5.750368 10.265636 6.752714 27 C 4.883012 7.242761 6.558792 10.508456 7.369679 28 C 6.138795 8.536353 7.912808 11.845144 8.751357 29 C 6.585596 8.990794 8.553184 12.888503 9.542930 30 C 5.873493 8.211935 7.955596 12.700199 9.081658 31 C 4.526794 6.845946 6.597993 11.456161 7.748361 32 H 6.799672 7.999947 7.096336 8.866621 7.171632 33 H 5.699180 7.612343 7.191534 11.226245 8.044384 34 H 2.462911 4.205592 3.185726 7.077274 3.780453 35 H 2.119927 4.266242 4.328788 9.791526 5.699092 36 H 3.490179 1.079737 2.208316 6.610872 2.939446 37 H 4.822916 2.753831 2.728971 4.585124 2.160758 38 H 6.860120 5.077924 4.649083 2.674419 3.403842 39 H 6.179655 5.875500 4.633402 2.675661 3.403792 40 H 3.777293 4.022341 2.685857 4.594618 2.150440 41 H 4.905381 7.146769 6.288568 9.751974 6.912538 42 H 7.650962 10.058699 9.631170 13.907610 10.615020 43 H 6.516463 8.769499 8.653831 13.590511 9.854888 44 H 3.359468 5.097868 4.953248 9.791528 6.061270 45 H 2.575778 3.926624 3.505870 8.032567 4.421634 46 H 2.772008 4.808310 4.204390 8.591971 5.104570 47 H 2.697875 4.501957 4.416657 9.466604 5.610860 48 H 3.440260 5.717008 5.413285 10.251233 6.539387 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407734 1.399500 0.000000 24 C 2.788410 2.425794 1.398937 0.000000 25 C 2.413832 2.788729 2.407920 1.386169 0.000000 26 C 8.008377 9.046018 9.003649 7.910683 6.707529 27 C 8.683887 9.587505 9.346312 8.141031 7.064530 28 C 10.067106 10.971033 10.707423 9.482200 8.429858 29 C 10.820964 11.824557 11.688020 10.518434 9.384677 30 C 10.294393 11.398313 11.424210 10.348704 9.125637 31 C 8.937409 10.065568 10.151242 9.126095 7.870838 32 H 7.926531 8.358707 8.084826 7.338477 6.851734 33 H 9.043246 9.999728 10.059230 9.171794 8.125549 34 H 5.098528 5.984143 5.823927 4.714568 3.533849 35 H 6.793277 8.061625 8.386650 7.535261 6.162749 36 H 2.942369 4.261491 5.271878 5.280242 4.280311 37 H 1.084486 2.133639 3.385882 3.872648 3.401369 38 H 2.147267 1.083897 2.156814 3.407372 3.872597 39 H 3.872386 3.407499 2.156281 1.083985 2.147818 40 H 3.395009 3.872284 3.391183 2.142867 1.083570 41 H 8.245517 9.034234 8.661058 7.403062 6.428339 42 H 11.899090 12.891607 12.727214 11.538068 10.426133 43 H 11.020409 12.176489 12.285916 11.256918 10.001166 44 H 6.998487 8.151148 8.472278 7.719762 6.495253 45 H 5.339971 6.428722 6.725915 6.025118 4.851181 46 H 6.463401 7.450189 7.320486 6.160221 4.928932 47 H 6.816511 7.973366 8.115773 7.142549 5.826610 48 H 7.844914 8.947009 8.939303 7.825643 6.543497 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428694 1.385058 0.000000 30 C 2.442838 2.786049 2.381191 1.390395 0.000000 31 C 1.394815 2.379018 2.720876 2.393845 1.384227 32 H 5.571921 5.508146 6.292175 7.062000 7.112899 33 H 3.039444 3.519063 3.894049 3.885960 3.446213 34 H 3.197166 3.608539 4.993081 5.876741 5.635448 35 H 2.757110 4.038853 4.997472 5.053928 4.097859 36 H 7.296635 8.317835 9.606316 10.030213 9.206772 37 H 8.305363 9.121420 10.490006 11.129280 10.478425 38 H 10.017201 10.603413 11.987723 12.811016 12.339057 39 H 8.138947 8.185134 9.473633 10.602849 10.574580 40 H 5.903113 6.145454 7.489241 8.493166 8.325185 41 H 2.145679 1.081632 2.146286 3.402939 3.867576 42 H 3.907721 3.404380 2.147172 1.083164 2.162538 43 H 3.409883 3.868972 3.377848 2.162527 1.083423 44 H 2.748577 3.987458 4.922234 4.980789 4.053127 45 H 3.461182 4.469665 5.690329 6.120447 5.429121 46 H 3.332321 3.678789 4.772519 5.478602 5.250876 47 H 4.011283 4.743873 5.668806 5.992904 5.429139 48 H 2.669414 3.205953 3.958316 4.274022 3.879798 31 32 33 34 35 31 C 0.000000 32 H 6.416001 0.000000 33 H 2.987596 4.161777 0.000000 34 H 4.435531 4.999046 4.917506 0.000000 35 H 2.822225 7.125996 4.727846 3.497587 0.000000 36 H 7.843263 8.811962 8.542809 5.245358 5.211421 37 H 9.099579 8.383472 9.217219 5.628659 6.805520 38 H 10.991832 9.103835 10.832882 7.004700 8.928726 39 H 9.428082 7.388189 9.449414 5.000182 8.073226 40 H 7.128155 6.501788 7.550482 2.759031 5.623704 41 H 3.366859 5.163955 4.095584 3.167687 4.521563 42 H 3.386801 7.822805 4.648093 6.929955 6.061478 43 H 2.135390 7.906513 3.970741 6.557125 4.570396 44 H 2.817104 5.159665 2.705635 3.630492 2.567513 45 H 4.112093 4.598789 3.800779 2.535798 3.068498 46 H 4.260313 7.381350 6.168697 2.655956 3.061233 47 H 4.435421 8.581557 6.759707 3.899519 2.514271 48 H 3.079971 7.835899 5.637732 3.749923 2.474137 36 37 38 39 40 36 H 0.000000 37 H 2.336720 0.000000 38 H 4.727139 2.458308 0.000000 39 H 6.290727 4.956585 4.301978 0.000000 40 H 4.746269 4.297252 4.956159 2.472955 0.000000 41 H 8.222498 8.794640 10.072441 7.344626 5.464558 42 H 11.094202 12.212377 13.882518 11.581867 9.514985 43 H 9.715111 11.120570 13.085362 11.535338 9.242418 44 H 5.988205 7.000923 8.947582 8.244625 6.076775 45 H 4.832405 5.444011 7.240916 6.600436 4.560070 46 H 5.819328 6.901124 8.477538 6.381325 4.040909 47 H 5.394057 7.007690 8.907827 7.553370 5.155187 48 H 6.714867 8.126427 9.937824 8.087009 5.700765 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950578 2.519445 0.000000 44 H 4.469894 5.977567 4.533202 0.000000 45 H 4.538893 7.175525 6.084873 1.772512 0.000000 46 H 3.518037 6.438969 6.085614 4.762013 4.407710 47 H 4.912364 6.912934 6.010063 4.911755 4.850914 48 H 3.563293 5.175723 4.578616 4.426074 4.754467 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321945 0.0729793 0.0655221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414901715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990365232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000042 0.000005 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000299 0.000001086 0.000000725 2 9 0.000000720 0.000003893 0.000002074 3 9 -0.000000721 0.000000019 -0.000000765 4 8 -0.000000089 -0.000002996 0.000000956 5 7 0.000006720 0.000002783 0.000001041 6 7 0.000003273 -0.000002992 0.000002723 7 7 -0.000002020 -0.000001651 -0.000001746 8 7 -0.000003928 -0.000000481 -0.000006589 9 7 0.000003870 -0.000004463 0.000001796 10 6 -0.000002457 -0.000001443 0.000000272 11 6 0.000002456 0.000001669 0.000000007 12 6 0.000000591 0.000000060 -0.000000184 13 6 -0.000003132 0.000001340 0.000000872 14 6 -0.000001712 0.000001862 0.000001956 15 6 -0.000002071 0.000002002 0.000000389 16 6 0.000008093 0.000000750 0.000003756 17 6 -0.000002572 -0.000001463 0.000004685 18 6 0.000000327 0.000005552 -0.000003815 19 6 -0.000003308 -0.000002125 -0.000004908 20 6 -0.000001801 -0.000002167 0.000001211 21 6 0.000000863 -0.000000532 0.000005195 22 6 -0.000002801 -0.000000444 -0.000001212 23 6 0.000000006 -0.000000239 -0.000002710 24 6 -0.000001116 -0.000000896 -0.000001051 25 6 0.000002241 -0.000003785 -0.000002252 26 6 0.000001157 -0.000000045 -0.000000482 27 6 -0.000000120 0.000000596 -0.000000310 28 6 -0.000002939 0.000001524 -0.000000188 29 6 0.000000323 0.000000957 0.000001690 30 6 0.000001207 0.000000531 0.000000084 31 6 -0.000000228 -0.000002389 -0.000002009 32 1 0.000001838 -0.000002308 -0.000000720 33 1 0.000002799 -0.000000109 0.000001008 34 1 0.000000793 0.000000399 -0.000002606 35 1 0.000000168 -0.000000580 0.000001364 36 1 0.000000190 0.000000368 0.000001199 37 1 0.000000376 -0.000000204 -0.000000327 38 1 0.000000129 -0.000000984 -0.000000847 39 1 -0.000000467 -0.000001773 -0.000001931 40 1 -0.000000555 0.000000077 -0.000001689 41 1 -0.000000802 0.000000394 -0.000000074 42 1 -0.000000786 0.000001033 0.000001057 43 1 -0.000000008 0.000001985 0.000001407 44 1 -0.000001346 0.000001126 0.000001626 45 1 0.000000910 0.000000267 0.000000113 46 1 -0.000001255 0.000000970 0.000000179 47 1 -0.000001245 0.000001808 0.000000157 48 1 -0.000001274 0.000001018 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008093 RMS 0.000002116 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 0.000007117 RMS 0.000001198 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 34 35 36 37 38 39 40 19 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= 7.32D-10 DEPred=-1.44D-11 R=-5.08D+01 Trust test=-5.08D+01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00164 0.00363 0.00397 0.00460 Eigenvalues --- 0.00594 0.00698 0.00818 0.00974 0.01212 Eigenvalues --- 0.01293 0.01464 0.01703 0.01789 0.01858 Eigenvalues --- 0.01911 0.01999 0.02067 0.02092 0.02127 Eigenvalues --- 0.02154 0.02180 0.02205 0.02232 0.02240 Eigenvalues --- 0.02287 0.02302 0.02350 0.02406 0.02625 Eigenvalues --- 0.02679 0.02969 0.03412 0.03544 0.04123 Eigenvalues --- 0.04347 0.04635 0.04672 0.04732 0.05142 Eigenvalues --- 0.05456 0.05501 0.05576 0.06052 0.06675 Eigenvalues --- 0.07418 0.07457 0.08049 0.08580 0.10820 Eigenvalues --- 0.11783 0.12101 0.13538 0.14192 0.14395 Eigenvalues --- 0.14737 0.14932 0.15338 0.15416 0.15675 Eigenvalues --- 0.15792 0.15854 0.15982 0.16053 0.16361 Eigenvalues --- 0.16950 0.17699 0.18329 0.18692 0.19151 Eigenvalues --- 0.20266 0.20804 0.21513 0.21943 0.22176 Eigenvalues --- 0.22359 0.22556 0.22987 0.23348 0.23838 Eigenvalues --- 0.24396 0.24667 0.24915 0.25379 0.25780 Eigenvalues --- 0.26376 0.27633 0.27869 0.29043 0.31074 Eigenvalues --- 0.31573 0.31754 0.32771 0.33179 0.33761 Eigenvalues --- 0.33941 0.34347 0.34483 0.34699 0.35068 Eigenvalues --- 0.35392 0.35489 0.35496 0.35559 0.35621 Eigenvalues --- 0.35725 0.36047 0.36182 0.36392 0.36607 Eigenvalues --- 0.36989 0.37503 0.37926 0.39118 0.39461 Eigenvalues --- 0.40482 0.41327 0.42215 0.42867 0.43570 Eigenvalues --- 0.45041 0.45349 0.45913 0.46042 0.46462 Eigenvalues --- 0.47498 0.47864 0.48600 0.49158 0.49692 Eigenvalues --- 0.51363 0.51506 0.52475 0.54162 0.58716 Eigenvalues --- 0.59157 0.64163 1.27102 Eigenvalue 1 is 2.33D-08 Eigenvector: D54 D55 D56 D57 D58 1 -0.26012 -0.25538 -0.22900 -0.22576 -0.22102 D60 D61 D52 D59 D62 1 -0.21871 -0.21397 0.20367 -0.19464 -0.18759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-6.36408070D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00600 0.22127 0.53584 0.01878 0.21810 Iteration 1 RMS(Cart)= 0.00004618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65229 R6 1.83987 0.00000 -0.00001 0.00000 -0.00001 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46150 -0.00001 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19146 0.00001 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64489 0.00000 0.00001 0.00000 0.00001 2.64490 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00001 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-0.00003 -0.00868 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.804046D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926244 6.673696 2 9 0 -2.014839 10.809354 2.836351 3 9 0 2.403564 9.481230 -0.007305 4 8 0 1.073326 8.394747 4.462052 5 7 0 1.118721 11.163839 5.087794 6 7 0 2.143226 10.900684 5.930140 7 7 0 2.713888 12.533227 4.472629 8 7 0 -0.509835 7.358281 6.485081 9 7 0 3.787390 4.284593 11.983370 10 6 0 3.070913 11.746368 5.522156 11 6 0 1.479629 12.132305 4.227391 12 6 0 -0.105601 10.394865 5.142198 13 6 0 -0.065294 9.168648 4.189081 14 6 0 -1.364273 8.316387 4.369069 15 6 0 -1.369607 7.100451 3.431415 16 6 0 -1.497267 7.857341 5.797628 17 6 0 -2.208349 7.236641 8.038633 18 6 0 -0.889747 7.008714 7.764425 19 6 0 2.997202 4.747587 11.271974 20 6 0 0.110852 6.432133 8.681622 21 6 0 -0.107469 6.402892 10.064234 22 6 0 0.833235 5.848453 10.917198 23 6 0 2.017875 5.319967 10.391897 24 6 0 2.251835 5.352210 9.013039 25 6 0 1.301845 5.905458 8.168707 26 6 0 0.057832 9.654019 2.747343 27 6 0 1.183267 9.331015 1.991465 28 6 0 1.306143 9.807519 0.696396 29 6 0 0.343038 10.607135 0.103588 30 6 0 -0.785389 10.935808 0.846434 31 6 0 -0.906451 10.458280 2.140031 32 1 0 4.037437 11.801991 6.002459 33 1 0 0.820422 12.508990 3.458582 34 1 0 0.916333 7.957459 5.317652 35 1 0 -2.220435 8.952047 4.132479 36 1 0 -2.756595 7.023073 8.943977 37 1 0 -1.010507 6.831409 10.484955 38 1 0 0.658963 5.831179 11.986853 39 1 0 3.171037 4.943571 8.609174 40 1 0 1.477136 5.927188 7.099630 41 1 0 1.959036 8.713496 2.423646 42 1 0 0.474330 10.962664 -0.911106 43 1 0 -1.570790 11.558086 0.434463 44 1 0 -0.944910 11.045778 4.894978 45 1 0 -0.214883 10.059256 6.173891 46 1 0 -0.487699 6.482561 3.612512 47 1 0 -2.263824 6.495546 3.598427 48 1 0 -1.361990 7.422319 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727358 5.419647 0.000000 4 O 4.651714 4.243818 4.788019 0.000000 5 N 5.467708 3.874771 5.517430 2.839275 0.000000 6 N 5.980936 5.183568 6.110309 3.095107 1.352187 7 N 7.656835 5.292448 5.429622 4.451806 2.190482 8 N 2.553376 5.242916 7.426027 2.770074 4.368852 9 N 9.349628 12.645407 13.141396 8.990536 10.099247 10 C 7.258054 5.827214 6.012583 4.043209 2.083043 11 C 6.608448 3.987041 5.080798 3.766894 1.344796 12 C 4.095286 3.022237 5.800692 2.419285 1.446805 13 C 4.035218 2.884877 4.878793 1.403529 2.488043 14 C 2.848384 2.997890 5.891188 2.440630 3.845751 15 C 3.718435 3.811349 5.632914 2.950481 5.044451 16 C 1.733991 4.213244 7.179885 2.946272 4.275533 17 C 1.718385 6.313910 9.541752 4.990244 5.932935 18 C 2.539956 6.324287 8.795398 4.084166 5.335106 19 C 8.192655 11.533660 12.246711 7.961038 9.107198 20 C 3.986522 7.605644 9.489519 4.752156 6.026644 21 C 4.705036 8.677399 10.826696 6.061865 6.995363 22 C 6.079277 9.900614 11.619284 6.943354 7.894097 23 C 6.761465 10.172631 11.207509 6.746073 7.943099 24 C 6.292605 9.280970 9.921614 5.599767 7.103979 25 C 4.975588 7.967597 8.991502 4.470802 6.097222 26 C 5.263407 2.374592 3.622209 2.357376 2.980395 27 C 6.428860 3.623148 2.346651 2.644330 3.598702 28 C 7.598821 4.075782 1.343872 4.028683 4.599902 29 C 7.840698 3.615034 2.350686 4.942084 5.074832 30 C 6.919824 2.342500 3.607504 4.794216 4.654757 31 C 5.595998 1.355226 4.064711 3.683676 3.645331 32 H 8.055195 6.902146 6.646258 4.771595 3.124541 33 H 6.773015 3.363724 4.866831 4.242394 2.133716 34 H 4.137096 4.783506 5.734885 0.973612 3.220973 35 H 2.847016 2.274160 6.228901 3.356794 4.117597 36 H 2.454659 7.224211 10.620509 6.052887 6.858145 37 H 4.432947 8.679509 11.347465 6.562145 7.241057 38 H 6.778576 10.754680 12.658054 7.960290 8.731876 39 H 7.115230 9.727600 9.768474 5.788751 7.436656 40 H 4.914426 7.362403 7.999875 3.634381 5.621250 41 H 6.572389 4.511610 2.587768 2.245258 3.715911 42 H 8.874971 4.501433 2.594888 5.985300 6.036764 43 H 7.357879 2.554769 4.505993 5.763639 5.389098 44 H 4.133552 2.332078 6.139419 3.359861 2.075979 45 H 3.537287 3.865444 6.737771 2.713018 2.044066 46 H 4.210347 4.653571 5.518559 2.610551 5.164436 47 H 3.469084 4.387675 6.610607 3.935656 5.954224 48 H 4.613164 3.478439 4.914708 3.343575 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460416 6.420469 0.000000 9 N 9.116881 11.207301 7.625279 0.000000 10 C 1.319937 1.359457 5.744936 9.896398 0.000000 11 C 2.203771 1.320711 5.643265 11.272425 2.087476 12 C 2.435966 3.601449 3.344784 9.964559 3.472920 13 C 3.302847 4.373173 2.957476 9.972367 4.272882 14 C 4.627968 5.867185 2.474982 10.038554 5.724094 15 C 5.746773 6.875618 3.182854 10.375915 6.758252 16 C 4.746861 6.430658 1.302564 8.885692 6.005721 17 C 6.066891 8.062173 2.305054 7.760440 7.385181 18 C 5.264120 7.371727 1.379584 6.862648 6.569624 19 C 8.192989 10.340578 6.483007 1.159674 9.058078 20 C 5.627535 7.855875 2.463289 5.387987 6.854581 21 C 6.510491 8.763967 3.726259 4.831170 7.699696 22 C 7.218855 9.473940 4.871045 3.508477 8.300546 23 C 7.146145 9.356992 5.080084 2.595374 8.131537 24 C 6.348356 8.508573 4.247554 3.510072 7.330921 25 C 5.538175 7.718949 2.868358 4.832886 6.652071 26 C 4.004153 4.280314 4.423047 11.315676 4.599584 27 C 4.347245 4.330489 5.191421 11.492867 4.675780 28 C 5.411819 4.865302 6.542584 12.808398 5.491949 29 C 6.105372 5.330974 7.211511 13.891268 6.172523 30 C 5.867034 5.286395 6.683485 13.754283 6.114773 31 C 4.884791 4.780510 5.352267 12.531475 5.377487 32 H 2.098956 2.151016 6.376297 9.609635 1.080719 33 H 3.231881 2.148044 6.120382 12.211290 3.147164 34 H 3.246996 4.988279 1.938004 8.134169 4.363470 35 H 5.105909 6.106398 3.316772 10.932318 6.143109 36 H 6.937386 8.959963 3.347606 7.717573 8.244891 37 H 6.873964 9.084598 4.065373 5.634832 8.089758 38 H 8.036585 10.276368 5.828175 3.489842 9.088414 39 H 6.612172 8.655800 4.887884 3.492755 7.471128 40 H 5.152383 7.215985 2.524629 5.646797 6.236297 41 H 4.136813 4.399827 4.942387 10.693287 4.476086 42 H 7.042138 6.038783 8.286359 14.894311 6.981641 43 H 6.665475 5.967926 7.441368 14.662572 6.889520 44 H 3.260246 3.972114 4.039226 10.879043 4.124442 45 H 2.515570 4.194344 2.734795 9.116741 3.750674 46 H 5.640300 6.899314 3.003170 9.652912 6.634616 47 H 6.653137 7.873719 3.486196 10.574156 7.728602 48 H 6.077397 6.861579 4.185589 11.333100 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837061 3.921435 2.559830 1.535488 0.000000 16 C 5.440852 2.967381 2.521408 1.506384 2.487598 17 C 7.217636 4.773391 4.810861 3.917144 4.684922 18 C 6.661512 4.353961 4.257713 3.669281 4.360466 19 C 10.318103 8.893441 8.893371 8.911167 9.277897 20 C 7.362452 5.317671 5.263314 4.931989 5.495733 21 C 8.331494 6.337372 6.493736 6.138072 6.787774 22 C 9.200986 7.409582 7.556362 7.334693 7.902972 23 C 9.203195 7.604149 7.591236 7.529403 7.943140 24 C 8.334772 6.780065 6.573040 6.590071 6.879369 25 C 7.371513 5.594232 5.324932 5.230489 5.568358 26 C 3.217756 2.512150 1.526222 2.538038 3.004371 27 C 3.596445 3.566522 2.532742 3.629384 3.683210 28 C 4.231152 4.701399 3.806290 4.779448 4.687023 29 C 4.541336 5.062996 4.350544 5.133884 5.128783 30 C 4.241789 4.382730 3.848984 4.427802 4.661909 31 C 3.585081 3.107795 2.563065 3.125047 3.627285 32 H 3.130872 4.459240 5.201465 6.632938 7.612547 33 H 1.080514 2.856853 3.532139 4.814541 5.835174 34 H 4.351473 2.648789 1.924642 2.495957 3.085106 35 H 4.879909 2.752049 2.166737 1.092270 2.154949 36 H 8.142237 5.731516 5.869892 4.953888 5.684898 37 H 8.570729 6.485532 6.781898 6.303521 7.067798 38 H 10.029304 8.262027 8.512843 8.264404 8.883787 39 H 8.587130 7.243818 6.918262 7.065650 7.216563 40 H 6.837634 5.128034 4.621412 4.608452 4.789185 41 H 3.895071 3.805293 2.724305 3.871272 3.833716 42 H 5.364964 6.107472 5.433378 6.185749 6.097072 43 H 4.901130 5.065829 4.698200 5.102194 5.375193 44 H 2.739453 1.090525 2.189892 2.811053 4.229419 45 H 3.310251 1.090397 2.180603 2.759723 4.196319 46 H 6.013989 4.218064 2.779555 2.168796 1.091946 47 H 6.795741 4.716550 3.511109 2.172221 1.092441 48 H 5.800292 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735586 6.614201 5.702979 0.000000 20 C 3.596482 2.537590 1.474752 4.228314 0.000000 21 C 4.717085 3.035111 2.503617 3.719900 1.400049 22 C 5.973011 4.411852 3.775559 2.453675 2.420810 23 C 6.316787 5.203121 4.267288 1.435701 2.792614 24 C 5.538078 4.939008 3.764649 2.454370 2.420719 25 C 4.155345 3.756386 2.486704 3.720910 1.399619 26 C 3.866604 6.243160 5.750362 10.265589 6.752705 27 C 4.883017 7.242769 6.558775 10.508379 7.369653 28 C 6.138800 8.536364 7.912792 11.845060 8.751330 29 C 6.585604 8.990815 8.553176 12.888435 9.542915 30 C 5.873504 8.211966 7.955599 12.700156 9.081658 31 C 4.526805 6.845977 6.597999 11.456130 7.748366 32 H 6.799645 7.999892 7.096278 8.866481 7.171566 33 H 5.699181 7.612357 7.191523 11.226168 8.044366 34 H 2.462898 4.205586 3.185709 7.077234 3.780438 35 H 2.119924 4.266240 4.328777 9.791507 5.699085 36 H 3.490189 1.079737 2.208318 6.610869 2.939437 37 H 4.822915 2.753821 2.728975 4.585133 2.160759 38 H 6.860114 5.077918 4.649085 2.674431 3.403840 39 H 6.179637 5.875499 4.633399 2.675655 3.403792 40 H 3.777270 4.022337 2.685849 4.594619 2.150442 41 H 4.905383 7.146767 6.288543 9.751879 6.912501 42 H 7.650970 10.058720 9.631162 13.907535 10.615002 43 H 6.516476 8.769536 8.653840 13.590478 9.854894 44 H 3.359465 5.097878 4.953247 9.791503 6.061273 45 H 2.575755 3.926618 3.505859 8.032545 4.421634 46 H 2.771999 4.808308 4.204387 8.591975 5.104575 47 H 2.697885 4.501970 4.416670 9.466630 5.610881 48 H 3.440268 5.717021 5.413291 10.251236 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399504 0.000000 24 C 2.788416 2.425800 1.398938 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008374 9.046000 9.003609 7.910635 6.707493 27 C 8.683864 9.587464 9.346247 8.140959 7.064476 28 C 10.067083 10.970990 10.707353 9.482123 8.429800 29 C 10.820956 11.824530 11.687965 10.518368 9.384627 30 C 10.294403 11.398307 11.424177 10.348658 9.125604 31 C 8.937424 10.065569 10.151218 9.126059 7.870813 32 H 7.926445 8.358599 8.084703 7.338367 6.851656 33 H 9.043232 9.999693 10.059165 9.171719 8.125495 34 H 5.098518 5.984123 5.823892 4.714527 3.533814 35 H 6.793271 8.061613 8.386632 7.535243 6.162735 36 H 2.942358 4.261480 5.271870 5.280239 4.280309 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391186 2.142870 1.083571 41 H 8.245479 9.034175 8.660977 7.402978 6.428274 42 H 11.899080 12.891576 12.727154 11.537997 10.426079 43 H 11.020427 12.176492 12.285891 11.256878 10.001138 44 H 6.998493 8.151142 8.472256 7.719736 6.495236 45 H 5.339973 6.428715 6.725894 6.025093 4.851164 46 H 6.463408 7.450194 7.320491 6.160230 4.928938 47 H 6.816533 7.973388 8.115798 7.142578 5.826634 48 H 7.844928 8.947018 8.939308 7.825648 6.543503 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508183 6.292232 7.062079 7.112982 33 H 3.039452 3.519036 3.894039 3.885993 3.446280 34 H 3.197160 3.608522 4.993063 5.876727 5.635442 35 H 2.757148 4.038903 4.997524 5.053975 4.097896 36 H 7.296654 8.317844 9.606329 10.030239 9.206810 37 H 8.305367 9.121406 10.489994 11.129285 10.478448 38 H 10.017186 10.603373 11.987683 12.810994 12.339057 39 H 8.138884 8.185045 9.473536 10.602761 10.574514 40 H 5.903058 6.145384 7.489166 8.493096 8.325128 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987472 4.922257 4.980827 4.053178 45 H 3.461188 4.469658 5.690328 6.120460 5.429145 46 H 3.332307 3.678806 4.772520 5.478575 5.250830 47 H 4.011282 4.743907 5.668828 5.992895 5.429104 48 H 2.669411 3.205998 3.958343 4.274008 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416069 0.000000 33 H 2.987655 4.161772 0.000000 34 H 4.435530 4.999068 4.917497 0.000000 35 H 2.822258 7.126006 4.727873 3.497592 0.000000 36 H 7.843300 8.811893 8.542827 5.245351 5.211422 37 H 9.099604 8.383388 9.217220 5.628652 6.805512 38 H 10.991838 9.103716 10.832850 7.004681 8.928715 39 H 9.428029 7.388067 9.449315 5.000133 8.073206 40 H 7.128106 6.501710 7.550405 2.758975 5.623681 41 H 3.366856 5.163957 4.095523 3.167664 4.521614 42 H 3.386797 7.822889 4.648127 6.929939 6.061525 43 H 2.135388 7.906597 3.970820 6.557120 4.570426 44 H 2.817156 5.159667 2.705665 3.630509 2.567503 45 H 4.112118 4.598776 3.800783 2.535813 3.068471 46 H 4.260269 7.381398 6.168689 2.655962 3.061226 47 H 4.435385 8.581586 6.759707 3.899529 2.514258 48 H 3.079917 7.835951 5.637732 3.749934 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336701 0.000000 38 H 4.727129 2.458310 0.000000 39 H 6.290727 4.956591 4.301985 0.000000 40 H 4.746268 4.297256 4.956166 2.472960 0.000000 41 H 8.222495 8.794609 10.072382 7.344525 5.464482 42 H 11.094229 12.212380 13.882492 11.581772 9.514911 43 H 9.715158 11.120601 13.085372 11.535278 9.242365 44 H 5.988217 7.000932 8.947578 8.244586 6.076739 45 H 4.832400 5.444014 7.240910 6.600401 4.560034 46 H 5.819327 6.901123 8.477542 6.381338 4.040916 47 H 5.394072 7.007702 8.907849 7.553405 5.155214 48 H 6.714883 8.126435 9.937834 8.087015 5.700767 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977606 4.533252 0.000000 45 H 4.538869 7.175538 6.084899 1.772508 0.000000 46 H 3.518094 6.438940 6.085559 4.762007 4.407702 47 H 4.912429 6.912924 6.010014 4.911740 4.850898 48 H 3.563376 5.175708 4.578551 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410308713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985772923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000026 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3488 3411. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3674 3673. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000000076 0.000001433 0.000000685 2 9 0.000000514 0.000001564 0.000000805 3 9 -0.000001156 0.000000179 -0.000000330 4 8 -0.000000388 -0.000000227 -0.000000129 5 7 0.000001067 -0.000000328 0.000000334 6 7 0.000001406 -0.000001201 0.000000121 7 7 0.000001758 -0.000001227 0.000000345 8 7 -0.000000106 0.000000200 0.000000393 9 7 -0.000000178 -0.000003004 -0.000001686 10 6 0.000001349 -0.000000959 -0.000000403 11 6 0.000001256 -0.000000023 0.000000347 12 6 0.000000726 0.000000568 0.000000610 13 6 -0.000000279 0.000000549 0.000000106 14 6 -0.000000424 0.000001091 0.000000248 15 6 -0.000001377 0.000001500 0.000000349 16 6 -0.000000371 0.000000704 0.000000334 17 6 -0.000000180 0.000000848 0.000000457 18 6 0.000000388 0.000000073 -0.000000478 19 6 -0.000000685 -0.000001887 -0.000001728 20 6 -0.000000115 -0.000000421 -0.000000400 21 6 0.000000270 -0.000000611 -0.000000328 22 6 0.000000861 -0.000001538 -0.000000766 23 6 -0.000000094 -0.000001809 -0.000001368 24 6 -0.000000761 -0.000001530 -0.000000679 25 6 -0.000000299 -0.000001166 -0.000000662 26 6 -0.000000484 0.000000801 0.000000155 27 6 -0.000000698 0.000000159 -0.000000107 28 6 -0.000000562 0.000000240 -0.000000104 29 6 -0.000000479 0.000001092 0.000000294 30 6 -0.000000131 0.000001399 0.000001122 31 6 0.000000007 0.000001233 0.000000805 32 1 0.000001588 -0.000001909 -0.000000461 33 1 0.000001393 0.000000141 0.000000581 34 1 -0.000000305 -0.000000254 -0.000000221 35 1 0.000000046 0.000001302 0.000000951 36 1 0.000000126 0.000000684 0.000000710 37 1 0.000000572 -0.000000331 0.000000126 38 1 0.000000476 -0.000001467 -0.000000614 39 1 -0.000000878 -0.000001896 -0.000001447 40 1 -0.000000761 -0.000000897 -0.000000807 41 1 -0.000000642 -0.000000216 -0.000000383 42 1 -0.000000599 0.000001193 0.000000404 43 1 0.000000017 0.000001894 0.000001073 44 1 0.000001249 0.000000512 0.000000802 45 1 0.000001009 0.000000018 0.000000502 46 1 -0.000001334 0.000000594 -0.000000198 47 1 -0.000001379 0.000001600 0.000000322 48 1 -0.000001336 0.000001330 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003004 RMS 0.000000911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000115 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 35 36 37 38 39 40 19 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= -9.35D-10 DEPred=-8.80D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00014 0.00317 0.00424 0.00465 Eigenvalues --- 0.00608 0.00865 0.00927 0.01188 0.01465 Eigenvalues --- 0.01580 0.01729 0.01780 0.01869 0.01978 Eigenvalues --- 0.02026 0.02069 0.02127 0.02146 0.02157 Eigenvalues --- 0.02181 0.02213 0.02242 0.02271 0.02279 Eigenvalues --- 0.02320 0.02346 0.02469 0.02554 0.02743 Eigenvalues --- 0.02886 0.03253 0.03358 0.03456 0.04400 Eigenvalues --- 0.04478 0.04789 0.05073 0.05185 0.05368 Eigenvalues --- 0.05555 0.05621 0.06039 0.06307 0.06457 Eigenvalues --- 0.07228 0.07784 0.08161 0.08815 0.10483 Eigenvalues --- 0.12195 0.12352 0.13532 0.14362 0.14385 Eigenvalues --- 0.14554 0.14883 0.15307 0.15500 0.15593 Eigenvalues --- 0.15861 0.15912 0.15970 0.16015 0.16510 Eigenvalues --- 0.16780 0.17322 0.18681 0.19547 0.19800 Eigenvalues --- 0.20750 0.21217 0.21644 0.21899 0.22364 Eigenvalues --- 0.22588 0.22806 0.23064 0.23610 0.23920 Eigenvalues --- 0.24509 0.24706 0.25114 0.25334 0.26555 Eigenvalues --- 0.27010 0.27753 0.28218 0.29616 0.30393 Eigenvalues --- 0.31640 0.31947 0.32202 0.33366 0.33724 Eigenvalues --- 0.34072 0.34336 0.34553 0.34805 0.35078 Eigenvalues --- 0.35454 0.35493 0.35515 0.35652 0.35669 Eigenvalues --- 0.35744 0.36045 0.36250 0.36443 0.36709 Eigenvalues --- 0.37144 0.37492 0.38333 0.39291 0.39517 Eigenvalues --- 0.41005 0.41905 0.42337 0.42986 0.44221 Eigenvalues --- 0.45276 0.45949 0.46153 0.46619 0.46787 Eigenvalues --- 0.47563 0.48008 0.49068 0.49510 0.49780 Eigenvalues --- 0.51302 0.51807 0.53023 0.54407 0.58706 Eigenvalues --- 0.60746 0.63555 1.26183 Eigenvalue 1 is 3.91D-09 Eigenvector: D66 D5 D68 D7 D19 1 0.26446 -0.23760 0.23137 -0.22804 0.22219 D6 D18 D17 D64 D70 1 -0.19907 0.19461 0.19292 0.18596 -0.17847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-7.12453025D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.42941 0.01263 -0.16264 0.71540 0.00521 Iteration 1 RMS(Cart)= 0.00008865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27678 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83985 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 -0.00001 -0.00001 2.46148 R14 2.60704 0.00000 0.00000 0.00001 0.00001 2.60704 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00001 0.00001 2.06056 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00002 0.00002 2.84667 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06410 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 -0.00001 -0.00001 2.04040 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78689 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00002 -0.00002 2.64466 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 -0.00001 -0.00001 2.64360 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63582 R45 2.61804 0.00000 0.00000 -0.00001 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 -0.00001 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 -0.00001 -0.00001 1.78552 A8 1.95816 0.00000 0.00000 0.00001 0.00001 1.95817 A9 2.00963 0.00000 0.00000 0.00001 0.00001 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00001 0.00001 2.14429 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95463 0.00000 0.00000 0.00001 0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93048 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91787 A20 1.89766 0.00000 0.00000 -0.00002 -0.00002 1.89764 A21 1.91446 0.00000 0.00000 -0.00001 -0.00001 1.91445 A22 1.92937 0.00000 0.00000 -0.00001 -0.00001 1.92936 A23 1.86882 0.00000 0.00000 0.00001 0.00001 1.86883 A24 1.91553 0.00000 0.00000 -0.00001 -0.00001 1.91552 A25 1.90775 0.00000 0.00000 0.00002 0.00002 1.90778 A26 1.92731 0.00000 0.00000 0.00000 0.00001 1.92732 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88489 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92198 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00001 0.00001 1.89909 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 -0.00001 2.14495 A41 2.15356 0.00000 0.00000 0.00001 0.00001 2.15356 A42 1.92600 0.00000 0.00000 0.00001 0.00001 1.92601 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24653 0.00000 0.00000 -0.00001 -0.00001 2.24652 A45 1.99293 0.00000 0.00000 -0.00001 -0.00001 1.99292 A46 2.08170 0.00000 0.00000 0.00001 0.00001 2.08171 A47 2.20850 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11361 0.00000 0.00000 0.00001 0.00001 2.11362 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07914 A51 2.10646 0.00000 0.00000 0.00001 0.00001 2.10647 A52 2.09984 0.00000 0.00000 -0.00001 -0.00001 2.09983 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00001 0.00001 2.09987 A56 2.09497 0.00000 0.00000 -0.00001 -0.00001 2.09496 A57 2.09193 0.00000 0.00000 0.00002 0.00002 2.09195 A58 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09359 A59 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A60 2.08858 0.00000 0.00000 0.00001 0.00001 2.08859 A61 2.09480 0.00000 0.00000 -0.00002 -0.00002 2.09479 A62 2.09980 0.00000 0.00000 0.00001 0.00001 2.09981 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08480 A65 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13992 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09313 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A74 2.13766 0.00000 0.00000 0.00001 0.00001 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 -0.00006 -0.00006 3.14087 A85 3.14258 0.00000 0.00000 -0.00003 -0.00003 3.14255 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.12811 0.00000 0.00000 0.00004 0.00004 3.12815 D3 0.00819 0.00000 0.00000 0.00001 0.00001 0.00820 D4 -3.11231 0.00000 0.00000 -0.00002 -0.00002 -3.11233 D5 1.24831 0.00000 0.00000 -0.00009 -0.00009 1.24822 D6 -0.86633 0.00000 0.00000 -0.00006 -0.00006 -0.86639 D7 -2.96653 0.00000 0.00000 -0.00006 -0.00006 -2.96660 D8 0.00555 0.00000 0.00000 -0.00002 -0.00002 0.00553 D9 3.08553 0.00000 0.00000 0.00004 0.00004 3.08557 D10 -0.00683 0.00000 0.00000 0.00002 0.00002 -0.00681 D11 3.14111 0.00000 0.00000 0.00002 0.00001 3.14112 D12 -3.08009 0.00000 0.00000 -0.00005 -0.00005 -3.08014 D13 0.06785 0.00000 0.00000 -0.00005 -0.00006 0.06780 D14 -1.59132 0.00000 0.00000 -0.00005 -0.00005 -1.59138 D15 2.55001 0.00000 0.00000 -0.00005 -0.00005 2.54996 D16 0.50560 0.00000 0.00000 -0.00003 -0.00003 0.50556 D17 1.47519 0.00000 0.00000 0.00003 0.00002 1.47521 D18 -0.66667 0.00000 0.00000 0.00003 0.00002 -0.66664 D19 -2.71108 0.00000 0.00000 0.00005 0.00004 -2.71104 D20 -0.00269 0.00000 0.00000 0.00001 0.00001 -0.00267 D21 3.13201 0.00000 0.00000 0.00001 0.00001 3.13203 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00477 0.00000 0.00000 -0.00001 -0.00001 0.00476 D25 3.13972 0.00000 0.00000 -0.00001 0.00000 3.13971 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13623 0.00000 0.00000 -0.00005 -0.00005 -3.13628 D28 0.01491 0.00000 0.00000 0.00001 0.00001 0.01492 D29 -3.13696 0.00000 0.00000 0.00003 0.00003 -3.13692 D30 0.94368 0.00000 0.00000 0.00001 0.00001 0.94369 D31 3.06664 0.00000 0.00000 -0.00002 -0.00001 3.06662 D32 -1.10040 0.00000 0.00000 0.00000 0.00000 -1.10040 D33 3.06948 0.00000 0.00000 0.00003 0.00003 3.06951 D34 -1.09075 0.00000 0.00000 0.00000 0.00000 -1.09075 D35 1.02540 0.00000 0.00000 0.00001 0.00001 1.02541 D36 -1.11840 0.00000 0.00000 0.00001 0.00001 -1.11839 D37 1.00456 0.00000 0.00000 -0.00002 -0.00002 1.00454 D38 3.12071 0.00000 0.00000 -0.00001 -0.00001 3.12070 D39 -1.03818 0.00000 0.00000 -0.00002 -0.00002 -1.03821 D40 1.09355 0.00000 0.00000 -0.00001 -0.00001 1.09354 D41 -3.12668 0.00000 0.00000 -0.00001 -0.00001 -3.12669 D42 3.13100 0.00000 0.00000 0.00000 0.00000 3.13100 D43 -1.02045 0.00000 0.00000 0.00002 0.00002 -1.02044 D44 1.04250 0.00000 0.00000 0.00001 0.00001 1.04252 D45 1.02666 0.00000 0.00000 -0.00002 -0.00002 1.02664 D46 -3.12479 0.00000 0.00000 -0.00001 -0.00001 -3.12480 D47 -1.06184 0.00000 0.00000 -0.00001 -0.00001 -1.06185 D48 -0.03073 0.00000 0.00000 0.00002 0.00001 -0.03072 D49 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D50 2.04195 0.00000 0.00000 0.00002 0.00002 2.04197 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13225 0.00000 0.00000 0.00002 0.00002 -2.13223 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00526 0.00000 0.00000 -0.00006 -0.00006 1.00519 D55 3.10225 0.00000 0.00000 -0.00006 -0.00006 3.10220 D56 -1.08952 0.00000 0.00000 -0.00006 -0.00006 -1.08958 D57 -1.13325 0.00000 0.00000 -0.00007 -0.00007 -1.13332 D58 0.96375 0.00000 0.00000 -0.00007 -0.00007 0.96368 D59 3.05516 0.00000 0.00000 -0.00006 -0.00007 3.05509 D60 3.08315 0.00000 0.00000 -0.00007 -0.00007 3.08308 D61 -1.10303 0.00000 0.00000 -0.00006 -0.00006 -1.10310 D62 0.98838 0.00000 0.00000 -0.00006 -0.00006 0.98831 D63 2.36829 0.00000 0.00000 -0.00001 -0.00001 2.36829 D64 -0.78807 0.00000 0.00000 0.00005 0.00005 -0.78803 D65 -1.76650 0.00000 0.00000 0.00000 0.00001 -1.76650 D66 1.36032 0.00000 0.00000 0.00006 0.00006 1.36037 D67 0.30830 0.00000 0.00000 0.00000 0.00000 0.30830 D68 -2.84807 0.00000 0.00000 0.00005 0.00005 -2.84802 D69 -0.01462 0.00000 0.00000 -0.00001 -0.00001 -0.01463 D70 3.13813 0.00000 0.00000 -0.00004 -0.00004 3.13809 D71 3.10378 0.00000 0.00000 0.00002 0.00002 3.10380 D72 -0.02666 0.00000 0.00000 0.00000 -0.00001 -0.02666 D73 2.83220 0.00000 -0.00001 -0.00003 -0.00004 2.83216 D74 -0.30760 0.00000 -0.00001 -0.00004 -0.00005 -0.30765 D75 -0.32106 0.00000 -0.00001 0.00000 -0.00001 -0.32107 D76 2.82233 0.00000 -0.00001 -0.00001 -0.00002 2.82230 D77 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 -0.00004 -0.00004 -0.02918 D79 -0.01177 0.00000 0.00000 0.00001 0.00001 -0.01176 D80 3.11067 0.00000 0.00000 -0.00003 -0.00003 3.11064 D81 -3.13523 0.00000 0.00000 0.00002 0.00002 -3.13521 D82 0.00039 0.00000 0.00000 0.00001 0.00001 0.00039 D83 0.00812 0.00000 0.00000 0.00001 0.00001 0.00813 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 -0.00002 -0.00002 0.00725 D86 3.13905 0.00000 0.00000 -0.00002 -0.00002 3.13903 D87 -3.11541 0.00000 0.00000 0.00001 0.00002 -3.11540 D88 0.01636 0.00000 0.00000 0.00001 0.00001 0.01638 D89 3.13874 0.00000 0.00000 0.00001 0.00001 3.13874 D90 0.00096 0.00000 0.00000 0.00001 0.00001 0.00098 D91 0.00693 0.00000 0.00000 0.00001 0.00001 0.00694 D92 -3.13084 0.00000 0.00000 0.00002 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D94 0.00208 0.00000 0.00000 -0.00001 -0.00001 0.00207 D95 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00455 D96 3.13985 0.00000 0.00000 -0.00002 -0.00002 3.13984 D97 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D98 -3.13564 0.00000 0.00000 -0.00001 -0.00001 -3.13565 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00002 0.00002 0.00314 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02627 0.00000 0.00000 -0.00002 -0.00002 0.02625 D103 0.00142 0.00000 0.00000 0.00002 0.00002 0.00144 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00001 0.00001 -0.02328 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 -0.00002 -0.00002 -0.00192 D109 3.13969 0.00000 0.00000 -0.00001 -0.00002 3.13967 D110 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 -0.00001 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-2.243881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992108 7.926203 6.673652 2 9 0 -2.014814 10.809392 2.836363 3 9 0 2.403526 9.481233 -0.007376 4 8 0 1.073298 8.394666 4.462000 5 7 0 1.118748 11.163737 5.087855 6 7 0 2.143221 10.900564 5.930234 7 7 0 2.713911 12.533184 4.472813 8 7 0 -0.509861 7.358232 6.485032 9 7 0 3.787443 4.284790 11.983434 10 6 0 3.070909 11.746280 5.522313 11 6 0 1.479664 12.132254 4.227518 12 6 0 -0.105585 10.394781 5.142215 13 6 0 -0.065303 9.168605 4.189042 14 6 0 -1.364297 8.316364 4.369018 15 6 0 -1.369675 7.100461 3.431324 16 6 0 -1.497291 7.857282 5.797575 17 6 0 -2.208362 7.236606 8.038590 18 6 0 -0.889757 7.008680 7.764389 19 6 0 2.997262 4.747714 11.271989 20 6 0 0.110862 6.432148 8.681606 21 6 0 -0.107428 6.402971 10.064223 22 6 0 0.833295 5.848580 10.917203 23 6 0 2.017912 5.320055 10.391916 24 6 0 2.251838 5.352224 9.013057 25 6 0 1.301843 5.905445 8.168707 26 6 0 0.057833 9.654008 2.747308 27 6 0 1.183247 9.330987 1.991403 28 6 0 1.306116 9.807525 0.696349 29 6 0 0.343030 10.607183 0.103571 30 6 0 -0.785380 10.935867 0.846438 31 6 0 -0.906442 10.458305 2.140025 32 1 0 4.037416 11.801892 6.002647 33 1 0 0.820485 12.508974 3.458707 34 1 0 0.916316 7.957410 5.317616 35 1 0 -2.220448 8.952054 4.132452 36 1 0 -2.756592 7.023063 8.943945 37 1 0 -1.010445 6.831533 10.484940 38 1 0 0.659056 5.831375 11.986864 39 1 0 3.171037 4.943563 8.609210 40 1 0 1.477111 5.927121 7.099627 41 1 0 1.959005 8.713441 2.423559 42 1 0 0.474325 10.962739 -0.911112 43 1 0 -1.570772 11.558178 0.434497 44 1 0 -0.944889 11.045705 4.895024 45 1 0 -0.214880 10.059143 6.173901 46 1 0 -0.487743 6.482580 3.612344 47 1 0 -2.263875 6.495542 3.598372 48 1 0 -1.362126 7.422368 2.387579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898231 0.000000 3 F 8.727378 5.419648 0.000000 4 O 4.651708 4.243822 4.788054 0.000000 5 N 5.467679 3.874789 5.517505 2.839280 0.000000 6 N 5.980894 5.183590 6.110440 3.095153 1.352186 7 N 7.656802 5.292473 5.429810 4.451860 2.190482 8 N 2.553374 5.242916 7.426057 2.770062 4.368791 9 N 9.349651 12.645375 13.141452 8.990530 10.099051 10 C 7.258012 5.827234 6.012762 4.043269 2.083036 11 C 6.608418 3.987061 5.080922 3.766919 1.344793 12 C 4.095264 3.022253 5.800733 2.419280 1.446803 13 C 4.035225 2.884876 4.878809 1.403531 2.488050 14 C 2.848391 2.997898 5.891200 2.440624 3.845747 15 C 3.718444 3.811345 5.632920 2.950488 5.044458 16 C 1.733995 4.213260 7.179906 2.946263 4.275512 17 C 1.718387 6.313907 9.541773 4.990229 5.932862 18 C 2.539967 6.324287 8.795429 4.084154 5.335018 19 C 8.192682 11.533630 12.246747 7.961021 9.107012 20 C 3.986540 7.605631 9.489555 4.752140 6.026509 21 C 4.705059 8.677363 10.826713 6.061837 6.995186 22 C 6.079304 9.900573 11.619304 6.943327 7.893900 23 C 6.761493 10.172613 11.207559 6.746067 7.942931 24 C 6.292627 9.280977 9.921690 5.599779 7.103856 25 C 4.975608 7.967610 8.991569 4.470809 6.097115 26 C 5.263424 2.374596 3.622211 2.357388 2.980433 27 C 6.428877 3.623152 2.346652 2.644359 3.598771 28 C 7.598832 4.075778 1.343877 4.028709 4.599972 29 C 7.840712 3.615033 2.350685 4.942108 5.074898 30 C 6.919837 2.342499 3.607504 4.794233 4.654809 31 C 5.596009 1.355225 4.064713 3.683686 3.645371 32 H 8.055149 6.902167 6.646461 4.771665 3.124534 33 H 6.772999 3.363749 4.866926 4.242409 2.133717 34 H 4.137098 4.783507 5.734926 0.973609 3.220916 35 H 2.847020 2.274167 6.228913 3.356791 4.117593 36 H 2.454661 7.224201 10.620526 6.052865 6.858051 37 H 4.432968 8.679450 11.347459 6.562102 7.240855 38 H 6.778607 10.754622 12.658058 7.960253 8.731650 39 H 7.115257 9.727629 9.768577 5.788780 7.436558 40 H 4.914438 7.362441 7.999966 3.634408 5.621192 41 H 6.572408 4.511613 2.587770 2.245292 3.715973 42 H 8.874985 4.501432 2.594883 5.985324 6.036828 43 H 7.357886 2.554763 4.505995 5.763652 5.389141 44 H 4.133511 2.332095 6.139461 3.359851 2.075985 45 H 3.537256 3.865462 6.737820 2.713022 2.044061 46 H 4.210403 4.653535 5.518490 2.610525 5.164415 47 H 3.469072 4.387709 6.610629 3.935639 5.954221 48 H 4.613146 3.478410 4.914761 3.343632 5.238709 6 7 8 9 10 6 N 0.000000 7 N 2.261684 0.000000 8 N 4.460354 6.420425 0.000000 9 N 9.116642 11.207047 7.625305 0.000000 10 C 1.319939 1.359455 5.744884 9.896127 0.000000 11 C 2.203772 1.320712 5.643214 11.272212 2.087469 12 C 2.435964 3.601448 3.344730 9.964433 3.472914 13 C 3.302879 4.373208 2.957474 9.972354 4.272919 14 C 4.627977 5.867208 2.474993 10.038592 5.724112 15 C 5.746806 6.875671 3.182901 10.376052 6.758302 16 C 4.746840 6.430652 1.302561 8.885716 6.005707 17 C 6.066797 8.062089 2.305047 7.760457 7.385086 18 C 5.264014 7.371638 1.379587 6.862661 6.569522 19 C 8.192759 10.340340 6.483029 1.159671 9.057821 20 C 5.627368 7.855727 2.463304 5.387992 6.854415 21 C 6.510271 8.763752 3.726269 4.831157 7.699462 22 C 7.218608 9.473690 4.871063 3.508458 8.300277 23 C 7.145935 9.356785 5.080112 2.595370 8.131309 24 C 6.348202 8.508438 4.247583 3.510076 7.330765 25 C 5.538041 7.718841 2.868384 4.832894 6.651943 26 C 4.004218 4.280394 4.423058 11.315675 4.599660 27 C 4.347357 4.330635 5.191442 11.492894 4.675921 28 C 5.411934 4.865468 6.542603 12.808429 5.492102 29 C 6.105471 5.331119 7.211530 13.891285 6.172652 30 C 5.867106 5.286498 6.683496 13.754279 6.114862 31 C 4.884846 4.780583 5.352272 12.531462 5.377552 32 H 2.098955 2.151011 6.376248 9.609324 1.080718 33 H 3.231881 2.148036 6.120343 12.211101 3.147154 34 H 3.246961 4.988261 1.938003 8.134164 4.363451 35 H 5.105911 6.106410 3.316777 10.932338 6.143116 36 H 6.937264 8.959847 3.347595 7.717578 8.244762 37 H 6.873716 9.084346 4.065373 5.634812 8.089490 38 H 8.036304 10.276071 5.828191 3.489805 9.088099 39 H 6.612048 8.655698 4.887921 3.492753 7.471005 40 H 5.152312 7.215948 2.524652 5.646809 6.236242 41 H 4.136933 4.399973 4.942414 10.693331 4.476239 42 H 7.042237 6.038931 8.286377 14.894330 6.981772 43 H 6.665533 5.968010 7.441374 14.662557 6.889590 44 H 3.260238 3.972113 4.039162 10.878901 4.124431 45 H 2.515552 4.194330 2.734727 9.116600 3.750654 46 H 5.640317 6.899334 3.003264 9.653116 6.634646 47 H 6.653143 7.873762 3.486203 10.574267 7.728630 48 H 6.077476 6.861685 4.185641 11.333264 6.940790 11 12 13 14 15 11 C 0.000000 12 C 2.523589 0.000000 13 C 3.342397 1.553598 0.000000 14 C 4.761214 2.549903 1.563999 0.000000 15 C 5.837089 3.921430 2.559833 1.535487 0.000000 16 C 5.440839 2.967363 2.521416 1.506392 2.487610 17 C 7.217560 4.773335 4.810857 3.917152 4.684958 18 C 6.661428 4.353895 4.257712 3.669301 4.360527 19 C 10.317902 8.893320 8.893353 8.911199 9.278017 20 C 7.362318 5.317574 5.263304 4.932016 5.495825 21 C 8.331307 6.337248 6.493710 6.138090 6.787865 22 C 9.200773 7.409447 7.556335 7.334718 7.903079 23 C 9.203019 7.604040 7.591229 7.529441 7.943263 24 C 8.334653 6.779988 6.573053 6.590117 6.879494 25 C 7.371414 5.594162 5.324946 5.230533 5.568472 26 C 3.217814 2.512176 1.526229 2.538048 3.004374 27 C 3.596550 3.566561 2.532757 3.629392 3.683209 28 C 4.231269 4.701435 3.806298 4.779452 4.687018 29 C 4.541445 5.063034 4.350554 5.133893 5.128782 30 C 4.241871 4.382761 3.848990 4.427811 4.661906 31 C 3.585141 3.107821 2.563067 3.125053 3.627279 32 H 3.130865 4.459234 5.201507 6.632960 7.612608 33 H 1.080512 2.856854 3.532148 4.814552 5.835200 34 H 4.351436 2.648739 1.924643 2.495972 3.085161 35 H 4.879913 2.752041 2.166737 1.092273 2.154945 36 H 8.142136 5.731446 5.869880 4.953894 5.684938 37 H 8.570509 6.485385 6.781854 6.303526 7.067876 38 H 10.029054 8.261874 8.512804 8.264424 8.883895 39 H 8.587040 7.243762 6.918293 7.065711 7.216702 40 H 6.837594 5.127999 4.621447 4.608504 4.789297 41 H 3.895166 3.805329 2.724321 3.871281 3.833720 42 H 5.365072 6.107507 5.433386 6.185758 6.097071 43 H 4.901197 5.065854 4.698201 5.102200 5.375188 44 H 2.739455 1.090522 2.189883 2.811029 4.229398 45 H 3.310238 1.090401 2.180619 2.759717 4.196317 46 H 6.013980 4.218040 2.779527 2.168793 1.091948 47 H 6.795767 4.716538 3.511108 2.172218 1.092441 48 H 5.800360 4.242895 2.824246 2.173784 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226563 1.365964 0.000000 19 C 7.735608 6.614226 5.702994 0.000000 20 C 3.596498 2.537603 1.474759 4.228322 0.000000 21 C 4.717099 3.035138 2.503629 3.719902 1.400047 22 C 5.973031 4.411883 3.775576 2.453677 2.420816 23 C 6.316814 5.203144 4.267304 1.435699 2.792623 24 C 5.538105 4.939015 3.764656 2.454356 2.420717 25 C 4.155369 3.756390 2.486707 3.720906 1.399613 26 C 3.866622 6.243167 5.750373 10.265581 6.752710 27 C 4.883035 7.242783 6.558797 10.508393 7.369674 28 C 6.138814 8.536373 7.912811 11.845076 8.751350 29 C 6.585622 8.990824 8.553194 12.888441 9.542930 30 C 5.873521 8.211970 7.955610 12.700147 9.081662 31 C 4.526819 6.845977 6.598004 11.456113 7.748363 32 H 6.799632 7.999791 7.096172 8.866190 7.171387 33 H 5.699177 7.612299 7.191456 11.225991 8.044255 34 H 2.462901 4.205576 3.185700 7.077220 3.780424 35 H 2.119933 4.266241 4.328788 9.791525 5.699100 36 H 3.490187 1.079734 2.208310 6.610887 2.939438 37 H 4.822922 2.753856 2.728983 4.585134 2.160753 38 H 6.860133 5.077956 4.649103 2.674429 3.403847 39 H 6.179671 5.875508 4.633409 2.675621 3.403792 40 H 3.777291 4.022328 2.685841 4.594613 2.150429 41 H 4.905402 7.146787 6.288570 9.751906 6.912531 42 H 7.650987 10.058729 9.631180 13.907541 10.615018 43 H 6.516489 8.769534 8.653845 13.590459 9.854891 44 H 3.359433 5.097804 4.953167 9.791370 6.061165 45 H 2.575731 3.926544 3.505771 8.032411 4.421513 46 H 2.772043 4.808403 4.204507 8.592159 5.104733 47 H 2.697866 4.501976 4.416696 9.466724 5.610942 48 H 3.440275 5.717040 5.413350 10.251379 6.539496 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407729 1.399494 0.000000 24 C 2.788397 2.425780 1.398931 0.000000 25 C 2.413826 2.788727 2.407922 1.386170 0.000000 26 C 8.008358 9.045983 9.003615 7.910664 6.707523 27 C 8.683866 9.587467 9.346274 8.141011 7.064523 28 C 10.067083 10.970991 10.707382 9.482179 8.429851 29 C 10.820948 11.824521 11.687985 10.518417 9.384674 30 C 10.294383 11.398284 11.424181 10.348692 9.125638 31 C 8.937397 10.065540 10.151214 9.126081 7.870837 32 H 7.926190 8.358300 8.084447 7.338193 6.851516 33 H 9.043071 9.999508 10.059013 9.171621 8.125417 34 H 5.098491 5.984098 5.823888 4.714541 3.533824 35 H 6.793275 8.061621 8.386655 7.535278 6.162769 36 H 2.942381 4.261507 5.271882 5.280232 4.280299 37 H 1.084485 2.133641 3.385877 3.872633 3.401360 38 H 2.147270 1.083896 2.156803 3.407355 3.872594 39 H 3.872373 3.407481 2.156266 1.083985 2.147823 40 H 3.395001 3.872280 3.391188 2.142877 1.083569 41 H 8.245493 9.034192 8.661018 7.403040 6.428330 42 H 11.899072 12.891567 12.727175 11.538048 10.426128 43 H 11.020397 12.176459 12.285886 11.256904 10.001166 44 H 6.998353 8.150993 8.472135 7.719649 6.495159 45 H 5.339826 6.428562 6.725768 6.024996 4.851073 46 H 6.463569 7.450373 7.320681 6.160415 4.929113 47 H 6.816602 7.973475 8.115892 7.142664 5.826708 48 H 7.845018 8.947131 8.939451 7.825803 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405869 1.385406 0.000000 29 C 2.824753 2.428694 1.385054 0.000000 30 C 2.442842 2.786050 2.381184 1.390394 0.000000 31 C 1.394817 2.379020 2.720869 2.393845 1.384228 32 H 5.572048 5.508334 6.292400 7.062218 7.113077 33 H 3.039499 3.519116 3.894135 3.886092 3.446363 34 H 3.197174 3.608553 4.993093 5.876753 5.635460 35 H 2.757160 4.038913 4.997528 5.053985 4.097905 36 H 7.296655 8.317853 9.606334 10.030244 9.206809 37 H 8.305332 9.121388 10.489971 11.129253 10.478403 38 H 10.017155 10.603362 11.987667 12.810967 12.339016 39 H 8.138933 8.185119 9.473617 10.602836 10.574572 40 H 5.903111 6.145454 7.489242 8.493170 8.325189 41 H 2.145678 1.081630 2.146285 3.402938 3.867576 42 H 3.907720 3.404377 2.147168 1.083162 2.162536 43 H 3.409884 3.868973 3.377845 2.162530 1.083423 44 H 2.748628 3.987510 4.922294 4.980869 4.053215 45 H 3.461221 4.469704 5.690370 6.120500 5.429178 46 H 3.332251 3.678733 4.772443 5.478506 5.250770 47 H 4.011303 4.743917 5.668845 5.992929 5.429141 48 H 2.669440 3.206041 3.958377 4.274026 3.879745 31 32 33 34 35 31 C 0.000000 32 H 6.416137 0.000000 33 H 2.987715 4.161760 0.000000 34 H 4.435539 4.999058 4.917464 0.000000 35 H 2.822264 7.126015 4.727884 3.497602 0.000000 36 H 7.843295 8.811753 8.542747 5.245333 5.211422 37 H 9.099555 8.383098 9.217027 5.628609 6.805499 38 H 10.991792 9.103364 10.832628 7.004646 8.928716 39 H 9.428074 7.387927 9.449244 5.000164 8.073257 40 H 7.128156 6.501651 7.550380 2.759009 5.623726 41 H 3.366858 5.164126 4.095587 3.167704 4.521624 42 H 3.386799 7.823035 4.648225 6.929965 6.061534 43 H 2.135387 7.906672 3.970890 6.557132 4.570430 44 H 2.817185 5.159653 2.705680 3.630459 2.567478 45 H 4.112146 4.598753 3.800780 2.535765 3.068463 46 H 4.260214 7.381443 6.168670 2.656023 3.061222 47 H 4.435414 8.581619 6.759745 3.899548 2.514275 48 H 3.079910 7.836071 5.637789 3.750025 2.474114 36 37 38 39 40 36 H 0.000000 37 H 2.336745 0.000000 38 H 4.727168 2.458317 0.000000 39 H 6.290720 4.956570 4.301954 0.000000 40 H 4.746245 4.297237 4.956154 2.472976 0.000000 41 H 8.222510 8.794605 10.072386 7.344609 5.464559 42 H 11.094234 12.212347 13.882464 11.581851 9.514987 43 H 9.715150 11.120546 13.085319 11.535329 9.242421 44 H 5.988128 7.000765 8.947406 8.244524 6.076699 45 H 4.832310 5.443845 7.240740 6.600327 4.559979 46 H 5.819430 6.901273 8.477724 6.381530 4.041081 47 H 5.394089 7.007767 8.907942 7.553503 5.155276 48 H 6.714903 8.126502 9.937943 8.087196 5.700915 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950578 2.519450 0.000000 44 H 4.469921 5.977647 4.533283 0.000000 45 H 4.538916 7.175577 6.084925 1.772497 0.000000 46 H 3.518029 6.438870 6.085503 4.761970 4.407701 47 H 4.912432 6.912962 6.010057 4.911722 4.850875 48 H 3.563436 5.175726 4.578535 4.426052 4.754471 46 47 48 46 H 0.000000 47 H 1.776234 0.000000 48 H 1.774203 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321893 0.0729803 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5376805090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4952272172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000114 -0.000022 0.000014 Rot= 1.000000 0.000001 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3097 1633. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2249 204. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000001627 -0.000000748 0.000001232 2 9 0.000000594 0.000001252 0.000001608 3 9 -0.000003830 0.000000308 0.000001587 4 8 0.000001771 0.000002520 -0.000005518 5 7 -0.000003337 0.000000941 0.000001579 6 7 0.000003212 -0.000000260 -0.000003504 7 7 0.000000506 -0.000002645 0.000000996 8 7 0.000005603 -0.000002425 0.000002150 9 7 0.000005180 -0.000007103 0.000000336 10 6 0.000004527 -0.000001563 0.000002760 11 6 0.000003635 0.000000886 -0.000001815 12 6 -0.000001140 -0.000000526 0.000000766 13 6 0.000002041 -0.000002234 0.000004600 14 6 -0.000003796 0.000001158 0.000001241 15 6 0.000000148 0.000001436 0.000001438 16 6 -0.000001950 0.000004715 -0.000001584 17 6 0.000002929 0.000001561 0.000001215 18 6 -0.000001723 0.000002786 -0.000002045 19 6 -0.000006659 0.000003293 0.000000414 20 6 -0.000004429 -0.000001230 -0.000001636 21 6 0.000000136 0.000002635 0.000002963 22 6 -0.000006288 0.000000772 0.000002270 23 6 0.000004236 -0.000004644 -0.000005527 24 6 0.000001420 0.000000246 -0.000007913 25 6 0.000003125 -0.000004231 -0.000001624 26 6 -0.000003840 0.000001292 0.000003193 27 6 -0.000002291 0.000000936 0.000004441 28 6 0.000004238 -0.000000010 -0.000004568 29 6 -0.000002629 0.000001371 0.000002338 30 6 -0.000000142 0.000000646 0.000001982 31 6 0.000002869 0.000001303 -0.000000044 32 1 0.000002201 -0.000001811 0.000000152 33 1 -0.000000678 -0.000000105 -0.000000574 34 1 -0.000001428 -0.000001887 0.000001045 35 1 0.000001345 -0.000000246 0.000002418 36 1 -0.000002018 -0.000000057 0.000002485 37 1 -0.000000819 -0.000001027 0.000000822 38 1 -0.000001392 -0.000001121 -0.000000210 39 1 -0.000001349 -0.000002137 -0.000003465 40 1 0.000000939 -0.000001276 -0.000002163 41 1 -0.000000032 -0.000000885 -0.000000055 42 1 -0.000000524 0.000001432 -0.000000576 43 1 0.000000379 0.000001690 0.000000858 44 1 0.000000869 0.000003529 -0.000000290 45 1 0.000001707 -0.000001320 -0.000003138 46 1 -0.000002326 0.000000311 0.000000051 47 1 -0.000001168 0.000001133 -0.000000133 48 1 -0.000001448 0.000001338 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007913 RMS 0.000002536 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 0.000008643 RMS 0.000001742 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 36 37 38 39 40 19 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= 1.82D-09 DEPred=-2.24D-11 R=-8.13D+01 Trust test=-8.13D+01 RLast= 3.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00181 0.00251 0.00379 0.00438 Eigenvalues --- 0.00629 0.00744 0.00873 0.01157 0.01482 Eigenvalues --- 0.01533 0.01577 0.01724 0.01886 0.01899 Eigenvalues --- 0.01985 0.02034 0.02043 0.02126 0.02161 Eigenvalues --- 0.02175 0.02204 0.02230 0.02262 0.02276 Eigenvalues --- 0.02307 0.02344 0.02411 0.02446 0.02657 Eigenvalues --- 0.02811 0.03157 0.03449 0.03562 0.04239 Eigenvalues --- 0.04461 0.04891 0.05033 0.05201 0.05353 Eigenvalues --- 0.05565 0.05600 0.05644 0.06009 0.06793 Eigenvalues --- 0.07575 0.07654 0.08079 0.08781 0.10605 Eigenvalues --- 0.11256 0.13024 0.13713 0.14058 0.14356 Eigenvalues --- 0.14657 0.15077 0.15448 0.15498 0.15594 Eigenvalues --- 0.15776 0.15895 0.15917 0.16008 0.16483 Eigenvalues --- 0.16789 0.17028 0.18276 0.19540 0.19719 Eigenvalues --- 0.20275 0.20829 0.21744 0.21867 0.22351 Eigenvalues --- 0.22631 0.22937 0.23314 0.23660 0.23874 Eigenvalues --- 0.24155 0.24830 0.25053 0.25258 0.26240 Eigenvalues --- 0.27401 0.27932 0.28108 0.29642 0.31156 Eigenvalues --- 0.31518 0.32122 0.32652 0.33376 0.34134 Eigenvalues --- 0.34181 0.34298 0.34553 0.34872 0.35100 Eigenvalues --- 0.35464 0.35501 0.35532 0.35598 0.35660 Eigenvalues --- 0.35933 0.36169 0.36358 0.36573 0.36832 Eigenvalues --- 0.37363 0.37821 0.38408 0.38735 0.39308 Eigenvalues --- 0.40940 0.41448 0.42331 0.42795 0.43879 Eigenvalues --- 0.45350 0.45893 0.46190 0.46651 0.46812 Eigenvalues --- 0.47692 0.48262 0.48786 0.49693 0.49977 Eigenvalues --- 0.51119 0.51401 0.52669 0.54120 0.58659 Eigenvalues --- 0.60108 0.63925 1.26933 Eigenvalue 1 is 8.82D-09 Eigenvector: D66 D68 D65 D67 D64 1 -0.26746 -0.24524 -0.24280 -0.22058 -0.21872 D7 D63 D44 D6 D5 1 0.20782 -0.19406 0.18831 0.18407 0.17505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-1.35974081D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00480 -0.03773 0.01011 0.30997 0.71284 Iteration 1 RMS(Cart)= 0.00009804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53956 0.00000 -0.00001 0.00000 -0.00001 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83985 0.00000 0.00000 0.00000 0.00001 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60703 R15 2.19146 0.00001 0.00001 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00000 2.04187 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06056 0.00000 -0.00001 0.00000 -0.00001 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00000 2.95553 R22 2.88415 -0.00001 -0.00001 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84667 0.00000 -0.00002 0.00000 -0.00002 2.84665 R25 2.06410 0.00000 -0.00001 0.00000 -0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04040 0.00000 0.00001 0.00000 0.00001 2.04041 R31 2.78689 -0.00001 -0.00001 0.00000 -0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00001 0.00001 0.00000 0.00001 2.64490 R35 2.61840 0.00000 -0.00001 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64466 0.00001 0.00002 0.00000 0.00002 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00001 0.00001 0.00000 0.00001 2.64361 R40 2.61948 0.00000 -0.00001 0.00000 -0.00001 2.61948 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 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 -0.00001 0.00000 -0.00001 2.63582 R45 2.61804 0.00000 0.00001 0.00000 0.00000 2.61804 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78552 0.00000 0.00001 0.00000 0.00001 1.78553 A8 1.95817 0.00000 -0.00001 0.00000 -0.00001 1.95815 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14429 0.00000 -0.00001 0.00000 -0.00001 2.14428 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95463 0.00000 -0.00001 0.00000 -0.00001 1.95462 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93048 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91787 0.00000 -0.00002 0.00000 -0.00001 1.91786 A20 1.89764 0.00000 0.00002 0.00000 0.00002 1.89766 A21 1.91445 0.00000 0.00001 -0.00001 0.00000 1.91445 A22 1.92936 0.00000 0.00001 -0.00001 0.00000 1.92936 A23 1.86883 0.00000 -0.00001 0.00000 0.00000 1.86882 A24 1.91552 0.00000 0.00001 0.00001 0.00002 1.91554 A25 1.90778 0.00000 -0.00002 0.00000 -0.00002 1.90776 A26 1.92732 0.00000 0.00000 0.00000 -0.00001 1.92731 A27 1.94350 0.00000 0.00000 -0.00001 -0.00001 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00000 0.00000 0.00001 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92198 0.00000 0.00000 0.00001 0.00001 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89909 0.00000 -0.00001 0.00000 -0.00001 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00001 2.14496 A41 2.15356 0.00000 -0.00001 0.00000 -0.00001 2.15355 A42 1.92601 0.00000 -0.00001 0.00000 -0.00001 1.92600 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24652 0.00000 0.00001 0.00000 0.00001 2.24653 A45 1.99292 0.00001 0.00001 0.00000 0.00002 1.99294 A46 2.08171 0.00000 -0.00001 0.00000 0.00000 2.08170 A47 2.20851 0.00000 -0.00001 -0.00001 -0.00001 2.20849 A48 2.11362 0.00000 -0.00001 0.00000 -0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07914 0.00000 0.00001 0.00000 0.00001 2.07915 A51 2.10647 0.00000 -0.00001 0.00000 -0.00001 2.10646 A52 2.09983 0.00000 0.00001 0.00000 0.00001 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00001 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09987 0.00000 -0.00001 0.00000 -0.00001 2.09986 A56 2.09496 0.00000 0.00001 0.00000 0.00001 2.09497 A57 2.09195 0.00000 -0.00002 0.00000 -0.00002 2.09192 A58 2.09359 0.00000 0.00001 0.00000 0.00001 2.09359 A59 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A60 2.08859 0.00000 -0.00001 0.00000 -0.00001 2.08858 A61 2.09479 0.00000 0.00002 0.00000 0.00002 2.09481 A62 2.09981 0.00000 -0.00001 0.00000 -0.00001 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08480 0.00000 0.00001 0.00000 0.00001 2.08481 A65 2.09221 0.00000 -0.00001 0.00000 -0.00001 2.09221 A66 2.09878 0.00000 -0.00001 0.00000 -0.00001 2.09877 A67 2.13992 0.00000 0.00001 0.00000 0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07588 0.00000 0.00001 0.00000 0.00001 2.07589 A74 2.13766 0.00000 -0.00001 0.00000 -0.00001 2.13766 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14087 0.00001 0.00006 -0.00001 0.00005 3.14093 A85 3.14255 0.00000 0.00003 -0.00001 0.00002 3.14257 D1 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D2 3.12815 0.00000 -0.00004 0.00001 -0.00003 3.12812 D3 0.00820 0.00000 -0.00001 -0.00001 -0.00002 0.00817 D4 -3.11233 0.00000 0.00002 0.00000 0.00002 -3.11231 D5 1.24822 0.00000 0.00008 0.00002 0.00010 1.24833 D6 -0.86639 0.00000 0.00005 0.00002 0.00008 -0.86631 D7 -2.96660 0.00000 0.00006 0.00002 0.00008 -2.96651 D8 0.00553 0.00000 0.00002 0.00000 0.00002 0.00556 D9 3.08557 0.00000 -0.00004 0.00000 -0.00004 3.08553 D10 -0.00681 0.00000 -0.00002 0.00000 -0.00002 -0.00683 D11 3.14112 0.00000 -0.00002 0.00000 -0.00001 3.14111 D12 -3.08014 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0.00000 0.00001 0.00001 -3.13924 D50 2.04197 0.00000 -0.00002 0.00001 -0.00001 2.04196 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13223 0.00000 -0.00002 0.00002 0.00000 -2.13223 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00519 0.00000 0.00006 0.00000 0.00006 1.00525 D55 3.10220 0.00000 0.00006 0.00000 0.00006 3.10225 D56 -1.08958 0.00000 0.00006 0.00000 0.00005 -1.08952 D57 -1.13332 0.00000 0.00007 0.00000 0.00007 -1.13325 D58 0.96368 0.00000 0.00007 0.00000 0.00007 0.96375 D59 3.05509 0.00000 0.00007 0.00000 0.00006 3.05516 D60 3.08308 0.00000 0.00007 0.00000 0.00007 3.08315 D61 -1.10310 0.00000 0.00006 0.00000 0.00006 -1.10303 D62 0.98831 0.00000 0.00006 -0.00001 0.00006 0.98837 D63 2.36829 0.00000 0.00001 -0.00002 -0.00001 2.36827 D64 -0.78803 0.00000 -0.00004 -0.00003 -0.00007 -0.78810 D65 -1.76650 0.00000 0.00000 -0.00003 -0.00003 -1.76653 D66 1.36037 0.00000 -0.00005 -0.00003 -0.00009 1.36029 D67 0.30830 0.00000 0.00001 -0.00003 -0.00002 0.30828 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0.00001 0.00003 3.13906 D87 -3.11540 0.00000 -0.00001 0.00000 -0.00001 -3.11541 D88 0.01638 0.00000 -0.00001 0.00000 -0.00001 0.01636 D89 3.13874 0.00000 -0.00001 0.00000 -0.00001 3.13873 D90 0.00098 0.00000 -0.00002 0.00000 -0.00002 0.00096 D91 0.00694 0.00000 -0.00001 0.00000 -0.00001 0.00693 D92 -3.13083 0.00000 -0.00002 0.00000 -0.00002 -3.13084 D93 3.14087 0.00000 -0.00001 -0.00001 -0.00002 3.14085 D94 0.00207 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00455 0.00000 -0.00001 -0.00001 -0.00001 -0.00456 D96 3.13984 0.00000 0.00002 0.00000 0.00001 3.13985 D97 -0.00007 0.00000 0.00002 0.00001 0.00003 -0.00004 D98 -3.13565 0.00000 0.00001 0.00000 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D100 0.00314 0.00000 -0.00002 0.00000 -0.00002 0.00312 D101 -3.10887 0.00000 0.00000 -0.00001 0.00000 -3.10887 D102 0.02625 0.00000 0.00002 0.00000 0.00001 0.02626 D103 0.00144 0.00000 -0.00002 0.00000 -0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00001 0.00000 3.13656 D105 -0.02328 0.00000 -0.00001 0.00000 -0.00001 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00000 -3.13279 D108 -0.00192 0.00000 0.00002 -0.00001 0.00001 -0.00191 D109 3.13967 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00460 D112 -3.13509 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D114 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00092 0.00000 -0.00001 0.00000 0.00000 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.837332D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992079 7.926252 6.673700 2 9 0 -2.014835 10.809368 2.836352 3 9 0 2.403553 9.481220 -0.007314 4 8 0 1.073328 8.394754 4.462056 5 7 0 1.118714 11.163847 5.087788 6 7 0 2.143235 10.900694 5.930115 7 7 0 2.713862 12.533251 4.472607 8 7 0 -0.509830 7.358273 6.485078 9 7 0 3.787360 4.284559 11.983381 10 6 0 3.070908 11.746390 5.522127 11 6 0 1.479600 12.132323 4.227385 12 6 0 -0.105602 10.394864 5.142208 13 6 0 -0.065294 9.168653 4.189082 14 6 0 -1.364266 8.316376 4.369066 15 6 0 -1.369572 7.100438 3.431419 16 6 0 -1.497263 7.857338 5.797628 17 6 0 -2.208338 7.236666 8.038644 18 6 0 -0.889739 7.008723 7.764426 19 6 0 2.997178 4.747556 11.271980 20 6 0 0.110855 6.432136 8.681625 21 6 0 -0.107464 6.402907 10.064238 22 6 0 0.833232 5.848451 10.917203 23 6 0 2.017862 5.319948 10.391901 24 6 0 2.251824 5.352185 9.013045 25 6 0 1.301840 5.905440 8.168711 26 6 0 0.057832 9.654025 2.747343 27 6 0 1.183261 9.331013 1.991460 28 6 0 1.306136 9.807517 0.696392 29 6 0 0.343035 10.607141 0.103587 30 6 0 -0.785386 10.935821 0.846437 31 6 0 -0.906449 10.458290 2.140034 32 1 0 4.037440 11.802015 6.002414 33 1 0 0.820378 12.509009 3.458591 34 1 0 0.916323 7.957451 5.317648 35 1 0 -2.220434 8.952021 4.132464 36 1 0 -2.756577 7.023108 8.943995 37 1 0 -1.010497 6.831438 10.484957 38 1 0 0.658958 5.831178 11.986858 39 1 0 3.171021 4.943535 8.609182 40 1 0 1.477129 5.927164 7.099633 41 1 0 1.959026 8.713487 2.423636 42 1 0 0.474328 10.962674 -0.911106 43 1 0 -1.570784 11.558106 0.434470 44 1 0 -0.944919 11.045768 4.895004 45 1 0 -0.214865 10.059249 6.173900 46 1 0 -0.487656 6.482558 3.612521 47 1 0 -2.263781 6.495522 3.598426 48 1 0 -1.361953 7.422305 2.387661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898224 0.000000 3 F 8.727354 5.419646 0.000000 4 O 4.651708 4.243822 4.788024 0.000000 5 N 5.467701 3.874758 5.517437 2.839274 0.000000 6 N 5.980942 5.183557 6.110298 3.095098 1.352187 7 N 7.656827 5.292418 5.429630 4.451811 2.190482 8 N 2.553377 5.242928 7.426025 2.770072 4.368864 9 N 9.349622 12.645423 13.141422 8.990551 10.099282 10 C 7.258056 5.827194 6.012576 4.043209 2.083043 11 C 6.608434 3.987011 5.080818 3.766901 1.344796 12 C 4.095273 3.022243 5.800705 2.419281 1.446806 13 C 4.035214 2.884880 4.878796 1.403529 2.488041 14 C 2.848387 2.997909 5.891182 2.440625 3.845757 15 C 3.718452 3.811381 5.632892 2.950462 5.044444 16 C 1.733991 4.213254 7.179882 2.946270 4.275537 17 C 1.718386 6.313911 9.541750 4.990238 5.932923 18 C 2.539956 6.324291 8.795394 4.084159 5.335104 19 C 8.192648 11.533674 12.246732 7.961050 9.107231 20 C 3.986521 7.605651 9.489523 4.752156 6.026653 21 C 4.705032 8.677401 10.826698 6.061862 6.995364 22 C 6.079274 9.900623 11.619294 6.943358 7.894113 23 C 6.761460 10.172644 11.207525 6.746083 7.943125 24 C 6.292604 9.280989 9.921634 5.599784 7.104013 25 C 4.975588 7.967615 8.991515 4.470815 6.097251 26 C 5.263405 2.374592 3.622210 2.357379 2.980388 27 C 6.428856 3.623147 2.346651 2.644336 3.598707 28 C 7.598817 4.075781 1.343873 4.028688 4.599904 29 C 7.840698 3.615032 2.350687 4.942088 5.074826 30 C 6.919826 2.342498 3.607505 4.794220 4.654745 31 C 5.595999 1.355225 4.064712 3.683678 3.645319 32 H 8.055202 6.902125 6.646240 4.771591 3.124541 33 H 6.772991 3.363688 4.866872 4.242407 2.133716 34 H 4.137082 4.783507 5.734889 0.973613 3.220990 35 H 2.847020 2.274184 6.228889 3.356790 4.117612 36 H 2.454663 7.224213 10.620508 6.052880 6.858130 37 H 4.432940 8.679503 11.347459 6.562135 7.241045 38 H 6.778572 10.754687 12.658064 7.960293 8.731890 39 H 7.115230 9.727624 9.768501 5.788773 7.436698 40 H 4.914426 7.362424 7.999891 3.634400 5.621284 41 H 6.572383 4.511610 2.587767 2.245264 3.715924 42 H 8.874971 4.501431 2.594890 5.985306 6.036757 43 H 7.357882 2.554766 4.505994 5.763642 5.389082 44 H 4.133522 2.332092 6.139446 3.359857 2.075979 45 H 3.537285 3.865462 6.737777 2.713004 2.044067 46 H 4.210369 4.653600 5.518538 2.610531 5.164427 47 H 3.469109 4.387709 6.610579 3.935636 5.954220 48 H 4.613178 3.478473 4.914679 3.343555 5.238657 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460435 6.420485 0.000000 9 N 9.116930 11.207365 7.625280 0.000000 10 C 1.319937 1.359457 5.744957 9.896465 0.000000 11 C 2.203772 1.320712 5.643275 11.272472 2.087478 12 C 2.435966 3.601450 3.344784 9.964569 3.472921 13 C 3.302842 4.373170 2.957479 9.972382 4.272880 14 C 4.627973 5.867187 2.474980 10.038555 5.724099 15 C 5.746759 6.875606 3.182840 10.375894 6.758239 16 C 4.746872 6.430662 1.302566 8.885693 6.005732 17 C 6.066892 8.062163 2.305057 7.760431 7.385181 18 C 5.264130 7.371731 1.379583 6.862646 6.569636 19 C 8.193036 10.340637 6.483007 1.159675 9.058141 20 C 5.627556 7.855895 2.463291 5.387983 6.854607 21 C 6.510507 8.763979 3.726260 4.831166 7.699716 22 C 7.218886 9.473971 4.871048 3.508471 8.300586 23 C 7.146186 9.357039 5.080085 2.595373 8.131590 24 C 6.348401 8.508628 4.247557 3.510070 7.330979 25 C 5.538214 7.718993 2.868361 4.832885 6.652120 26 C 4.004139 4.280300 4.423051 11.315694 4.599570 27 C 4.347235 4.330491 5.191422 11.492890 4.675774 28 C 5.411805 4.865297 6.542585 12.808421 5.491936 29 C 6.105352 5.330953 7.211515 13.891290 6.172500 30 C 5.867013 5.286363 6.683491 13.754302 6.114745 31 C 4.884774 4.780483 5.352273 12.531492 5.377465 32 H 2.098956 2.151016 6.376321 9.609716 1.080718 33 H 3.231882 2.148045 6.120389 12.211331 3.147166 34 H 3.247015 4.988305 1.937993 8.134186 4.363497 35 H 5.105926 6.106405 3.316774 10.932323 6.143123 36 H 6.937385 8.959949 3.347609 7.717553 8.244887 37 H 6.873969 9.084595 4.065373 5.634829 8.089764 38 H 8.036616 10.276399 5.828179 3.489834 9.088453 39 H 6.612223 8.655867 4.887888 3.492755 7.471196 40 H 5.152423 7.216034 2.524630 5.646797 6.236348 41 H 4.136811 4.399847 4.942384 10.693312 4.476095 42 H 7.042117 6.038758 8.286363 14.894334 6.981614 43 H 6.665452 5.967886 7.441376 14.662590 6.889486 44 H 3.260245 3.972116 4.039215 10.879040 4.124442 45 H 2.515571 4.194345 2.734795 9.116738 3.750675 46 H 5.640280 6.899301 3.003157 9.652889 6.634599 47 H 6.653127 7.873709 3.486179 10.574126 7.728593 48 H 6.077377 6.861562 4.185575 11.333080 6.940666 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342380 1.553598 0.000000 14 C 4.761207 2.549921 1.564001 0.000000 15 C 5.837054 3.921436 2.559825 1.535485 0.000000 16 C 5.440852 2.967379 2.521408 1.506384 2.487598 17 C 7.217619 4.773369 4.810856 3.917146 4.684935 18 C 6.661509 4.353946 4.257709 3.669278 4.360459 19 C 10.318146 8.893449 8.893383 8.911167 9.277875 20 C 7.362462 5.317663 5.263316 4.931989 5.495722 21 C 8.331496 6.337358 6.493734 6.138070 6.787766 22 C 9.201005 7.409578 7.556368 7.334695 7.902960 23 C 9.203229 7.604153 7.591247 7.529403 7.943121 24 C 8.334815 6.780077 6.573057 6.590074 6.879349 25 C 7.371547 5.594241 5.324946 5.230491 5.568339 26 C 3.217748 2.512156 1.526223 2.538041 3.004371 27 C 3.596458 3.566533 2.532744 3.629379 3.683192 28 C 4.231161 4.701410 3.806292 4.779444 4.687010 29 C 4.541329 5.063007 4.350547 5.133887 5.128787 30 C 4.241767 4.382737 3.848986 4.427811 4.661927 31 C 3.585059 3.107802 2.563066 3.125057 3.627303 32 H 3.130875 4.459240 5.201460 6.632942 7.612530 33 H 1.080514 2.856854 3.532140 4.814541 5.835174 34 H 4.351495 2.648790 1.924641 2.495941 3.085068 35 H 4.879915 2.752070 2.166740 1.092268 2.154945 36 H 8.142216 5.731492 5.869886 4.953893 5.684916 37 H 8.570715 6.485507 6.781889 6.303516 7.067793 38 H 10.029322 8.262022 8.512848 8.264405 8.883777 39 H 8.587184 7.243836 6.918283 7.065655 7.216540 40 H 6.837675 5.128049 4.621430 4.608454 4.789162 41 H 3.895099 3.805305 2.724307 3.871261 3.833682 42 H 5.364955 6.107482 5.433381 6.185753 6.097077 43 H 4.901099 5.065835 4.698202 5.102206 5.375220 44 H 2.739453 1.090522 2.189892 2.811057 4.229425 45 H 3.310252 1.090397 2.180604 2.759738 4.196321 46 H 6.013983 4.218062 2.779554 2.168800 1.091947 47 H 6.795735 4.716552 3.511104 2.172216 1.092440 48 H 5.800282 4.242882 2.824212 2.173783 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226551 1.365964 0.000000 19 C 7.735585 6.614191 5.702976 0.000000 20 C 3.596483 2.537588 1.474753 4.228310 0.000000 21 C 4.717083 3.035104 2.503618 3.719896 1.400049 22 C 5.973013 4.411847 3.775561 2.453670 2.420811 23 C 6.316787 5.203114 4.267286 1.435699 2.792611 24 C 5.538082 4.939005 3.764649 2.454367 2.420719 25 C 4.155348 3.756386 2.486704 3.720907 1.399619 26 C 3.866606 6.243157 5.750359 10.265604 6.752709 27 C 4.883015 7.242766 6.558772 10.508398 7.369657 28 C 6.138799 8.536362 7.912789 11.845079 8.751334 29 C 6.585607 8.990814 8.553175 12.888453 9.542920 30 C 5.873510 8.211965 7.955599 12.700172 9.081663 31 C 4.526810 6.845975 6.597998 11.456144 7.748371 32 H 6.799658 7.999899 7.096296 8.866558 7.171599 33 H 5.699175 7.612332 7.191513 11.226204 8.044371 34 H 2.462884 4.205574 3.185697 7.077249 3.780437 35 H 2.119924 4.266243 4.328776 9.791511 5.699088 36 H 3.490192 1.079738 2.208320 6.610850 2.939431 37 H 4.822911 2.753812 2.728974 4.585131 2.160759 38 H 6.860115 5.077911 4.649086 2.674426 3.403840 39 H 6.179641 5.875498 4.633399 2.675654 3.403791 40 H 3.777273 4.022338 2.685849 4.594617 2.150442 41 H 4.905379 7.146764 6.288539 9.751900 6.912505 42 H 7.650973 10.058720 9.631161 13.907554 10.615007 43 H 6.516483 8.769537 8.653841 13.590493 9.854900 44 H 3.359450 5.097839 4.953217 9.791497 6.061251 45 H 2.575760 3.926598 3.505843 8.032541 4.421621 46 H 2.772006 4.808326 4.204383 8.591951 5.104564 47 H 2.697884 4.501989 4.416664 9.466600 5.610867 48 H 3.440267 5.717031 5.413283 10.251216 6.539387 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788417 2.425800 1.398936 0.000000 25 C 2.413843 2.788737 2.407917 1.386168 0.000000 26 C 8.008373 9.046007 9.003622 7.910654 6.707509 27 C 8.683866 9.587473 9.346262 8.140979 7.064491 28 C 10.067084 10.970999 10.707368 9.482142 8.429814 29 C 10.820957 11.824539 11.687979 10.518387 9.384643 30 C 10.294404 11.398315 11.424190 10.348677 9.125620 31 C 8.937423 10.065576 10.151230 9.126077 7.870828 32 H 7.926475 8.358650 8.084768 7.338434 6.851710 33 H 9.043226 9.999705 10.059192 9.171757 8.125525 34 H 5.098516 5.984129 5.823904 4.714544 3.533826 35 H 6.793274 8.061619 8.386636 7.535249 6.162740 36 H 2.942345 4.261466 5.271855 5.280231 4.280304 37 H 1.084486 2.133644 3.385885 3.872655 3.401378 38 H 2.147264 1.083896 2.156818 3.407378 3.872604 39 H 3.872393 3.407505 2.156281 1.083985 2.147816 40 H 3.395019 3.872292 3.391185 2.142872 1.083571 41 H 8.245481 9.034186 8.660994 7.402998 6.428289 42 H 11.899081 12.891586 12.727169 11.538017 10.426095 43 H 11.020427 12.176500 12.285904 11.256897 10.001154 44 H 6.998462 8.151123 8.472247 7.719735 6.495233 45 H 5.339953 6.428705 6.725888 6.025093 4.851164 46 H 6.463401 7.450182 7.320470 6.160207 4.928918 47 H 6.816525 7.973374 8.115772 7.142549 5.826608 48 H 7.844919 8.947007 8.939290 7.825630 6.543486 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385408 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442839 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393843 1.384227 32 H 5.571949 5.508169 6.292210 7.062047 7.112948 33 H 3.039454 3.519064 3.894067 3.886002 3.446265 34 H 3.197161 3.608525 4.993066 5.876730 5.635444 35 H 2.757147 4.038894 4.997515 5.053973 4.097901 36 H 7.296651 8.317842 9.606328 10.030240 9.206811 37 H 8.305359 9.121399 10.489987 11.129278 10.478439 38 H 10.017192 10.603382 11.987691 12.811001 12.339063 39 H 8.138908 8.185072 9.473562 10.602787 10.574539 40 H 5.903077 6.145402 7.489183 8.493115 8.325147 41 H 2.145679 1.081631 2.146285 3.402937 3.867574 42 H 3.907721 3.404379 2.147171 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748618 3.987493 4.922281 4.980853 4.053200 45 H 3.461193 4.469663 5.690335 6.120469 5.429156 46 H 3.332310 3.678790 4.772510 5.478581 5.250849 47 H 4.011280 4.743885 5.668811 5.992896 5.429121 48 H 2.669407 3.205972 3.958324 4.274010 3.879768 31 32 33 34 35 31 C 0.000000 32 H 6.416044 0.000000 33 H 2.987637 4.161774 0.000000 34 H 4.435530 4.999094 4.917517 0.000000 35 H 2.822265 7.126019 4.727875 3.497581 0.000000 36 H 7.843300 8.811896 8.542797 5.245339 5.211429 37 H 9.099595 8.383405 9.217197 5.628642 6.805511 38 H 10.991843 9.103769 10.832858 7.004686 8.928721 39 H 9.428053 7.388144 9.449366 5.000156 8.073212 40 H 7.128125 6.501765 7.550443 2.758992 5.623684 41 H 3.366856 5.163957 4.095563 3.167669 4.521601 42 H 3.386798 7.822852 4.648135 6.929943 6.061523 43 H 2.135388 7.906558 3.970791 6.557122 4.570435 44 H 2.817174 5.159667 2.705666 3.630503 2.567524 45 H 4.112129 4.598776 3.800784 2.535805 3.068504 46 H 4.260288 7.381375 6.168692 2.655923 3.061226 47 H 4.435402 8.581573 6.759705 3.899490 2.514252 48 H 3.079936 7.835926 5.637731 3.749899 2.474138 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.727112 2.458314 0.000000 39 H 6.290719 4.956592 4.301984 0.000000 40 H 4.746265 4.297256 4.956167 2.472962 0.000000 41 H 8.222492 8.794604 10.072392 7.344553 5.464500 42 H 11.094230 12.212373 13.882500 11.581800 9.514930 43 H 9.715160 11.120593 13.085378 11.535302 9.242384 44 H 5.988175 7.000889 8.947556 8.244594 6.076743 45 H 4.832378 5.443987 7.240900 6.600406 4.560038 46 H 5.819349 6.901120 8.477532 6.381312 4.040890 47 H 5.394099 7.007701 8.907836 7.553372 5.155181 48 H 6.714898 8.126429 9.937824 8.086995 5.700746 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469909 5.977631 4.533272 0.000000 45 H 4.538872 7.175547 6.084911 1.772505 0.000000 46 H 3.518060 6.438948 6.085586 4.762010 4.407697 47 H 4.912392 6.912927 6.010043 4.911746 4.850904 48 H 3.563333 5.175712 4.578582 4.426078 4.754460 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321923 0.0729796 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5405387856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4980851837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000139 0.000026 -0.000018 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1400 614. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 0.000002418 0.000001133 2 9 0.000000013 0.000001517 0.000001918 3 9 -0.000001724 0.000000287 0.000000063 4 8 0.000000013 -0.000000765 0.000000053 5 7 0.000000579 -0.000000758 0.000000738 6 7 0.000000818 -0.000000777 0.000000876 7 7 0.000000384 -0.000000688 0.000000355 8 7 -0.000001188 0.000001090 0.000000030 9 7 -0.000001220 -0.000002642 -0.000002664 10 6 0.000001112 -0.000001456 -0.000002072 11 6 0.000003656 -0.000000110 0.000001552 12 6 0.000001577 -0.000000331 -0.000000523 13 6 -0.000000484 -0.000000316 0.000000912 14 6 0.000001138 0.000002003 0.000000913 15 6 -0.000001415 0.000000423 -0.000000219 16 6 -0.000000103 -0.000000175 -0.000000232 17 6 0.000000890 -0.000000193 -0.000000660 18 6 -0.000000720 -0.000000229 0.000002147 19 6 0.000001604 -0.000002631 0.000000115 20 6 0.000000103 -0.000000390 -0.000000484 21 6 0.000001148 -0.000001904 -0.000000262 22 6 -0.000001605 0.000000147 -0.000001909 23 6 0.000000296 -0.000002352 -0.000000899 24 6 -0.000001346 -0.000001424 -0.000002032 25 6 -0.000000571 -0.000000319 -0.000000157 26 6 -0.000000668 0.000000460 0.000000426 27 6 -0.000000538 -0.000000192 0.000000791 28 6 -0.000000330 0.000000626 -0.000001014 29 6 -0.000000339 0.000001168 0.000000470 30 6 0.000000089 0.000001050 0.000001003 31 6 0.000000452 0.000001358 0.000000269 32 1 0.000001745 -0.000001759 -0.000000293 33 1 0.000001287 0.000000249 0.000000235 34 1 0.000000430 0.000000294 -0.000001006 35 1 -0.000000918 0.000002286 0.000000761 36 1 0.000000283 0.000000962 -0.000000209 37 1 0.000000812 -0.000000318 0.000000327 38 1 0.000000619 -0.000001363 -0.000000399 39 1 -0.000000586 -0.000002126 -0.000001520 40 1 -0.000000645 -0.000001080 -0.000000857 41 1 -0.000000747 -0.000000014 -0.000000293 42 1 -0.000000571 0.000001021 0.000000530 43 1 0.000000017 0.000001811 0.000001146 44 1 0.000000053 0.000001730 0.000000300 45 1 0.000001093 -0.000000184 0.000000504 46 1 -0.000001884 0.000001329 0.000000010 47 1 -0.000001805 0.000001070 0.000000207 48 1 -0.000001315 0.000001198 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003656 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 0.000001703 RMS 0.000000445 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 37 38 39 40 19 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= -1.61D-09 DEPred=-1.84D-09 R= 8.77D-01 Trust test= 8.77D-01 RLast= 3.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00225 0.00336 0.00444 0.00593 Eigenvalues --- 0.00758 0.00821 0.01027 0.01110 0.01500 Eigenvalues --- 0.01596 0.01685 0.01848 0.01860 0.01978 Eigenvalues --- 0.01985 0.02072 0.02083 0.02134 0.02172 Eigenvalues --- 0.02187 0.02227 0.02238 0.02250 0.02309 Eigenvalues --- 0.02346 0.02369 0.02424 0.02512 0.02806 Eigenvalues --- 0.02907 0.03304 0.03935 0.04272 0.04525 Eigenvalues --- 0.04721 0.04882 0.05134 0.05380 0.05448 Eigenvalues --- 0.05530 0.05593 0.06095 0.06723 0.06886 Eigenvalues --- 0.07714 0.07977 0.08327 0.08976 0.10924 Eigenvalues --- 0.11515 0.13221 0.13869 0.14373 0.14580 Eigenvalues --- 0.14738 0.15214 0.15426 0.15627 0.15724 Eigenvalues --- 0.15774 0.15881 0.16019 0.16038 0.16350 Eigenvalues --- 0.16880 0.17807 0.18552 0.19787 0.19956 Eigenvalues --- 0.20558 0.21681 0.21770 0.22042 0.22385 Eigenvalues --- 0.22698 0.22967 0.23405 0.23719 0.23917 Eigenvalues --- 0.24596 0.24966 0.25099 0.25502 0.26695 Eigenvalues --- 0.27839 0.28581 0.29050 0.30251 0.31500 Eigenvalues --- 0.32133 0.32567 0.33050 0.33632 0.33805 Eigenvalues --- 0.34220 0.34401 0.34581 0.35072 0.35231 Eigenvalues --- 0.35435 0.35506 0.35553 0.35626 0.35659 Eigenvalues --- 0.35998 0.36060 0.36360 0.36519 0.37096 Eigenvalues --- 0.37485 0.38096 0.38319 0.38639 0.40052 Eigenvalues --- 0.41011 0.41799 0.42865 0.43289 0.44151 Eigenvalues --- 0.45084 0.45657 0.46310 0.46598 0.47077 Eigenvalues --- 0.48128 0.48456 0.49081 0.49280 0.50282 Eigenvalues --- 0.51253 0.51465 0.52633 0.54253 0.58678 Eigenvalues --- 0.60060 0.64823 1.28887 Eigenvalue 1 is 8.67D-07 Eigenvector: D12 D66 D9 D32 D64 1 -0.25730 -0.21245 0.21066 0.18730 -0.18110 D68 D73 D31 D13 D19 1 -0.17557 0.17347 0.16875 -0.16472 0.16090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-9.51070726D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.00798 0.00340 0.27755 0.05408 0.67295 Iteration 1 RMS(Cart)= 0.00007140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56100 0.00000 0.00000 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 -0.00001 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 -0.00001 -0.00001 2.78687 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 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0.00000 -0.00002 -0.00002 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00002 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.732914D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926185 6.673656 2 9 0 -2.014850 10.809371 2.836382 3 9 0 2.403517 9.481287 -0.007343 4 8 0 1.073318 8.394712 4.462015 5 7 0 1.118733 11.163783 5.087842 6 7 0 2.143230 10.900601 5.930196 7 7 0 2.713947 12.533131 4.472693 8 7 0 -0.509833 7.358261 6.485052 9 7 0 3.787405 4.284741 11.983425 10 6 0 3.070944 11.746262 5.522220 11 6 0 1.479677 12.132249 4.227452 12 6 0 -0.105594 10.394818 5.142203 13 6 0 -0.065299 9.168621 4.189061 14 6 0 -1.364272 8.316355 4.369041 15 6 0 -1.369607 7.100421 3.431387 16 6 0 -1.497273 7.857298 5.797592 17 6 0 -2.208354 7.236616 8.038604 18 6 0 -0.889751 7.008699 7.764397 19 6 0 2.997217 4.747709 11.272011 20 6 0 0.110850 6.432143 8.681601 21 6 0 -0.107459 6.402958 10.064212 22 6 0 0.833251 5.848554 10.917191 23 6 0 2.017887 5.320046 10.391905 24 6 0 2.251832 5.352231 9.013042 25 6 0 1.301835 5.905445 8.168696 26 6 0 0.057810 9.654015 2.747329 27 6 0 1.183235 9.331021 1.991432 28 6 0 1.306107 9.807566 0.696378 29 6 0 0.343013 10.607220 0.103605 30 6 0 -0.785409 10.935870 0.846464 31 6 0 -0.906473 10.458294 2.140043 32 1 0 4.037463 11.801863 6.002537 33 1 0 0.820491 12.508953 3.458637 34 1 0 0.916325 7.957420 5.317614 35 1 0 -2.220434 8.952015 4.132449 36 1 0 -2.756602 7.023050 8.943947 37 1 0 -1.010493 6.831493 10.484924 38 1 0 0.658989 5.831324 11.986849 39 1 0 3.171031 4.943574 8.609189 40 1 0 1.477117 5.927129 7.099615 41 1 0 1.959001 8.713483 2.423589 42 1 0 0.474308 10.962786 -0.911076 43 1 0 -1.570807 11.558172 0.434520 44 1 0 -0.944898 11.045740 4.894987 45 1 0 -0.214884 10.059185 6.173887 46 1 0 -0.487697 6.482533 3.612480 47 1 0 -2.263822 6.495511 3.598396 48 1 0 -1.361990 7.422295 2.387631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898208 0.000000 3 F 8.727354 5.419644 0.000000 4 O 4.651715 4.243824 4.788030 0.000000 5 N 5.467701 3.874794 5.517461 2.839274 0.000000 6 N 5.980923 5.183593 6.110365 3.095116 1.352190 7 N 7.656833 5.292484 5.429626 4.451773 2.190485 8 N 2.553376 5.242903 7.426038 2.770068 4.368802 9 N 9.349618 12.645369 13.141451 8.990536 10.099113 10 C 7.258046 5.827246 6.012624 4.043196 2.083049 11 C 6.608451 3.987079 5.080804 3.766872 1.344796 12 C 4.095288 3.022238 5.800689 2.419279 1.446804 13 C 4.035219 2.884883 4.878793 1.403527 2.488054 14 C 2.848384 2.997903 5.891183 2.440621 3.845756 15 C 3.718422 3.811388 5.632925 2.950469 5.044462 16 C 1.733991 4.213240 7.179887 2.946272 4.275521 17 C 1.718382 6.313884 9.541759 4.990245 5.932887 18 C 2.539950 6.324262 8.795410 4.084164 5.335043 19 C 8.192645 11.533621 12.246758 7.961035 9.107067 20 C 3.986511 7.605611 9.489538 4.752150 6.026554 21 C 4.705019 8.677335 10.826695 6.061842 6.995231 22 C 6.079260 9.900549 11.619291 6.943331 7.893952 23 C 6.761453 10.172590 11.207542 6.746064 7.942974 24 C 6.292593 9.280953 9.921666 5.599771 7.103890 25 C 4.975577 7.967589 8.991550 4.470812 6.097156 26 C 5.263398 2.374594 3.622208 2.357382 2.980430 27 C 6.428854 3.623148 2.346651 2.644340 3.598740 28 C 7.598816 4.075781 1.343870 4.028694 4.599934 29 C 7.840693 3.615032 2.350683 4.942092 5.074852 30 C 6.919815 2.342499 3.607499 4.794221 4.654782 31 C 5.595984 1.355228 4.064707 3.683679 3.645366 32 H 8.055182 6.902179 6.646315 4.771587 3.124547 33 H 6.773029 3.363769 4.866801 4.242365 2.133714 34 H 4.137097 4.783506 5.734900 0.973613 3.220952 35 H 2.847020 2.274165 6.228878 3.356784 4.117613 36 H 2.454655 7.224180 10.620516 6.052889 6.858093 37 H 4.432928 8.679427 11.347446 6.562115 7.240915 38 H 6.778559 10.754600 12.658050 7.960261 8.731711 39 H 7.115221 9.727602 9.768548 5.788766 7.436586 40 H 4.914419 7.362423 7.999944 3.634413 5.621229 41 H 6.572387 4.511612 2.587768 2.245269 3.715948 42 H 8.874968 4.501431 2.594883 5.985308 6.036779 43 H 7.357867 2.554763 4.505989 5.763643 5.389116 44 H 4.133558 2.332065 6.139400 3.359852 2.075982 45 H 3.537281 3.865436 6.737773 2.713013 2.044057 46 H 4.210337 4.653606 5.518583 2.610537 5.164437 47 H 3.469068 4.387714 6.610617 3.935645 5.954233 48 H 4.613151 3.478489 4.914711 3.343559 5.238689 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460356 6.420407 0.000000 9 N 9.116715 11.207111 7.625279 0.000000 10 C 1.319940 1.359455 5.744873 9.896199 0.000000 11 C 2.203768 1.320709 5.643214 11.272271 2.087473 12 C 2.435972 3.601449 3.344747 9.964477 3.472925 13 C 3.302863 4.373166 2.957463 9.972348 4.272888 14 C 4.627969 5.867181 2.474978 10.038553 5.724092 15 C 5.746776 6.875614 3.182855 10.375942 6.758248 16 C 4.746844 6.430641 1.302565 8.885691 6.005704 17 C 6.066832 8.062124 2.305059 7.760432 7.385126 18 C 5.264044 7.371655 1.379585 6.862647 6.569548 19 C 8.192824 10.340395 6.483006 1.159675 9.057885 20 C 5.627425 7.855767 2.463284 5.387989 6.854466 21 C 6.510336 8.763814 3.726244 4.831168 7.699534 22 C 7.218680 9.473760 4.871031 3.508474 8.300357 23 C 7.145988 9.356824 5.080078 2.595378 8.131359 24 C 6.348240 8.508446 4.247551 3.510084 7.330785 25 C 5.538087 7.718855 2.868358 4.832897 6.651972 26 C 4.004197 4.280333 4.423040 11.315673 4.599620 27 C 4.347301 4.330501 5.191424 11.492892 4.675821 28 C 5.411871 4.865313 6.542591 12.808430 5.491990 29 C 6.105409 5.330984 7.211515 13.891281 6.172554 30 C 5.867069 5.286423 6.683480 13.754274 6.114810 31 C 4.884831 4.780549 5.352255 12.531457 5.377531 32 H 2.098959 2.151016 6.376231 9.609405 1.080719 33 H 3.231878 2.148038 6.120341 12.211152 3.147159 34 H 3.246978 4.988233 1.937997 8.134168 4.363436 35 H 5.105922 6.106412 3.316767 10.932309 6.143123 36 H 6.937323 8.959911 3.347612 7.717564 8.244831 37 H 6.873802 9.084440 4.065356 5.634827 8.089593 38 H 8.036391 10.276167 5.828160 3.489830 9.088203 39 H 6.612076 8.655686 4.887886 3.492771 7.471008 40 H 5.152346 7.215936 2.524638 5.646810 6.236246 41 H 4.136872 4.399827 4.942394 10.693329 4.476123 42 H 7.042170 6.038785 8.286365 14.894329 6.981665 43 H 6.665502 5.967956 7.441361 14.662551 6.889552 44 H 3.260254 3.972129 4.039194 10.878958 4.124457 45 H 2.515565 4.194344 2.734741 9.116646 3.750675 46 H 5.640293 6.899291 3.003175 9.652953 6.634597 47 H 6.653135 7.873717 3.486201 10.574193 7.728597 48 H 6.077412 6.861588 4.185587 11.333128 6.940695 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342381 1.553596 0.000000 14 C 4.761212 2.549913 1.563995 0.000000 15 C 5.837073 3.921437 2.559832 1.535487 0.000000 16 C 5.440843 2.967374 2.521406 1.506381 2.487587 17 C 7.217594 4.773361 4.810853 3.917143 4.684923 18 C 6.661451 4.353918 4.257700 3.669276 4.360465 19 C 10.317954 8.893359 8.893349 8.911163 9.277920 20 C 7.362359 5.317610 5.263293 4.931979 5.495734 21 C 8.331358 6.337280 6.493694 6.138049 6.787771 22 C 9.200831 7.409483 7.556320 7.334673 7.902976 23 C 9.203057 7.604068 7.591210 7.529394 7.943152 24 C 8.334671 6.780010 6.573030 6.590068 6.879380 25 C 7.371439 5.594192 5.324929 5.230488 5.568364 26 C 3.217781 2.512152 1.526222 2.538031 3.004380 27 C 3.596462 3.566524 2.532742 3.629375 3.683211 28 C 4.231166 4.701396 3.806290 4.779445 4.687041 29 C 4.541347 5.062987 4.350545 5.133890 5.128824 30 C 4.241818 4.382723 3.848985 4.427808 4.661950 31 C 3.585124 3.107796 2.563065 3.125045 3.627309 32 H 3.130870 4.459246 5.201472 6.632934 7.612541 33 H 1.080513 2.856850 3.532132 4.814551 5.835194 34 H 4.351438 2.648773 1.924637 2.495947 3.085091 35 H 4.879932 2.752059 2.166732 1.092268 2.154946 36 H 8.142192 5.731485 5.869883 4.953887 5.684898 37 H 8.570584 6.485430 6.781847 6.303492 7.067791 38 H 10.029128 8.261915 8.512793 8.264380 8.883791 39 H 8.587045 7.243778 6.918265 7.065656 7.216579 40 H 6.837605 5.128029 4.621433 4.608463 4.789191 41 H 3.895078 3.805299 2.724305 3.871258 3.833700 42 H 5.364967 6.107459 5.433378 6.185758 6.097119 43 H 4.901158 5.065818 4.698200 5.102203 5.375242 44 H 2.739465 1.090526 2.189886 2.811055 4.229426 45 H 3.310248 1.090397 2.180599 2.759713 4.196305 46 H 6.013987 4.218059 2.779556 2.168795 1.091945 47 H 6.795756 4.716553 3.511111 2.172224 1.092442 48 H 5.800317 4.242887 2.824219 2.173783 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226550 1.365962 0.000000 19 C 7.735583 6.614194 5.702977 0.000000 20 C 3.596475 2.537584 1.474748 4.228316 0.000000 21 C 4.717068 3.035100 2.503607 3.719898 1.400044 22 C 5.972996 4.411841 3.775550 2.453672 2.420806 23 C 6.316780 5.203113 4.267283 1.435703 2.792613 24 C 5.538074 4.938998 3.764644 2.454381 2.420716 25 C 4.155342 3.756378 2.486700 3.720919 1.399617 26 C 3.866598 6.243149 5.750352 10.265582 6.752693 27 C 4.883015 7.242768 6.558778 10.508398 7.369658 28 C 6.138801 8.536364 7.912797 11.845085 8.751338 29 C 6.585607 8.990810 8.553175 12.888443 9.542913 30 C 5.873502 8.211950 7.955587 12.700143 9.081641 31 C 4.526797 6.845957 6.597980 11.456108 7.748343 32 H 6.799625 7.999830 7.096197 8.866260 7.171441 33 H 5.699178 7.612328 7.191473 11.226035 8.044287 34 H 2.462897 4.205588 3.185707 7.077231 3.780432 35 H 2.119922 4.266238 4.328769 9.791497 5.699072 36 H 3.490190 1.079737 2.208321 6.610862 2.939436 37 H 4.822894 2.753811 2.728965 4.585129 2.160756 38 H 6.860097 5.077907 4.649076 2.674420 3.403837 39 H 6.179638 5.875491 4.633396 2.675668 3.403790 40 H 3.777275 4.022332 2.685850 4.594630 2.150442 41 H 4.905383 7.146775 6.288554 9.751915 6.912517 42 H 7.650975 10.058717 9.631162 13.907547 10.615002 43 H 6.516473 8.769515 8.653822 13.590455 9.854871 44 H 3.359460 5.097849 4.953206 9.791419 6.061214 45 H 2.575737 3.926574 3.505799 8.032449 4.421557 46 H 2.771991 4.808313 4.204392 8.592011 5.104584 47 H 2.697874 4.501973 4.416673 9.466663 5.610887 48 H 3.440257 5.717019 5.413288 10.251259 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788412 2.425797 1.398938 0.000000 25 C 2.413837 2.788733 2.407920 1.386167 0.000000 26 C 8.008337 9.045966 9.003596 7.910642 6.707504 27 C 8.683848 9.587452 9.346256 8.140988 7.064505 28 C 10.067067 10.970980 10.707368 9.482158 8.429835 29 C 10.820926 11.824503 11.687965 10.518392 9.384654 30 C 10.294357 11.398263 11.424159 10.348665 9.125616 31 C 8.937372 10.065519 10.151192 9.126055 7.870815 32 H 7.926270 8.358390 8.084503 7.338213 6.851544 33 H 9.043112 9.999555 10.059043 9.171631 8.125433 34 H 5.098497 5.984102 5.823882 4.714528 3.533821 35 H 6.793244 8.061587 8.386617 7.535237 6.162731 36 H 2.942357 4.261477 5.271864 5.280230 4.280300 37 H 1.084487 2.133640 3.385884 3.872650 3.401373 38 H 2.147264 1.083896 2.156816 3.407375 3.872600 39 H 3.872388 3.407503 2.156282 1.083985 2.147818 40 H 3.395015 3.872289 3.391188 2.142871 1.083572 41 H 8.245478 9.034180 8.661001 7.403017 6.428313 42 H 11.899051 12.891552 12.727157 11.538026 10.426110 43 H 11.020371 12.176437 12.285864 11.256878 10.001144 44 H 6.998400 8.151042 8.472176 7.719683 6.495199 45 H 5.339865 6.428602 6.725799 6.025023 4.851109 46 H 6.463417 7.450210 7.320514 6.160250 4.928952 47 H 6.816541 7.973404 8.115819 7.142592 5.826640 48 H 7.844922 8.947019 8.939319 7.825660 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824751 2.428693 1.385055 0.000000 30 C 2.442838 2.786046 2.381184 1.390391 0.000000 31 C 1.394812 2.379014 2.720869 2.393841 1.384226 32 H 5.572008 5.508233 6.292285 7.062119 7.113025 33 H 3.039459 3.519023 3.894020 3.885977 3.446296 34 H 3.197163 3.608533 4.993075 5.876736 5.635446 35 H 2.757128 4.038881 4.997504 5.053964 4.097887 36 H 7.296641 8.317843 9.606328 10.030231 9.206791 37 H 8.305317 9.121375 10.489962 11.129236 10.478382 38 H 10.017141 10.603351 11.987660 12.810953 12.338997 39 H 8.138907 8.185092 9.473592 10.602808 10.574542 40 H 5.903093 6.145436 7.489225 8.493151 8.325168 41 H 2.145679 1.081631 2.146287 3.402938 3.867573 42 H 3.907720 3.404378 2.147168 1.083163 2.162535 43 H 3.409880 3.868969 3.377843 2.162526 1.083423 44 H 2.748592 3.987460 4.922238 4.980799 4.053153 45 H 3.461188 4.469663 5.690328 6.120451 5.429136 46 H 3.332321 3.678817 4.772550 5.478625 5.250875 47 H 4.011289 4.743907 5.668846 5.992938 5.429146 48 H 2.669417 3.205991 3.958358 4.274056 3.879800 31 32 33 34 35 31 C 0.000000 32 H 6.416116 0.000000 33 H 2.987691 4.161767 0.000000 34 H 4.435530 4.999036 4.917462 0.000000 35 H 2.822242 7.126018 4.727902 3.497584 0.000000 36 H 7.843277 8.811826 8.542795 5.245354 5.211420 37 H 9.099535 8.383212 9.217091 5.628626 6.805476 38 H 10.991774 9.103484 10.832691 7.004655 8.928683 39 H 9.428044 7.387928 9.449242 5.000143 8.073208 40 H 7.128135 6.501650 7.550383 2.759002 5.623690 41 H 3.366854 5.164006 4.095500 3.167679 4.521590 42 H 3.386797 7.822925 4.648103 6.929948 6.061516 43 H 2.135387 7.906635 3.970840 6.557122 4.570421 44 H 2.817142 5.159681 2.705678 3.630494 2.567516 45 H 4.112114 4.598776 3.800782 2.535794 3.068473 46 H 4.260295 7.381376 6.168692 2.655947 3.061222 47 H 4.435407 8.581576 6.759734 3.899516 2.514260 48 H 3.079948 7.835959 5.637762 3.749918 2.474138 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727127 2.458310 0.000000 39 H 6.290717 4.956588 4.301981 0.000000 40 H 4.746260 4.297254 4.956164 2.472961 0.000000 41 H 8.222503 8.794596 10.072379 7.344582 5.464541 42 H 11.094223 12.212331 13.882452 11.581825 9.514969 43 H 9.715132 11.120524 13.085299 11.535299 9.242401 44 H 5.988186 7.000826 8.947462 8.244549 6.076735 45 H 4.832357 5.443898 7.240786 6.600348 4.560013 46 H 5.819332 6.901128 8.477559 6.381362 4.040925 47 H 5.394075 7.007709 8.907867 7.553422 5.155213 48 H 6.714881 8.126424 9.937833 8.087034 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519446 0.000000 44 H 4.469884 5.977574 4.533224 0.000000 45 H 4.538879 7.175526 6.084884 1.772511 0.000000 46 H 3.518087 6.438997 6.085611 4.762007 4.407683 47 H 4.912414 6.912976 6.010067 4.911750 4.850883 48 H 3.563347 5.175764 4.578615 4.426076 4.754448 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321923 0.0729805 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5440024402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5015488862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000099 -0.000012 0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1365 733. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001139 0.000003164 -0.000001070 2 9 0.000000847 0.000000254 0.000000598 3 9 0.000000122 -0.000000161 -0.000000780 4 8 0.000001722 -0.000001316 -0.000000413 5 7 0.000005407 0.000000723 -0.000000856 6 7 0.000001779 -0.000001425 -0.000000762 7 7 0.000002150 0.000001173 0.000001310 8 7 -0.000002741 -0.000000889 0.000001191 9 7 -0.000000662 -0.000002341 -0.000001984 10 6 -0.000001375 -0.000003684 0.000001753 11 6 -0.000000122 -0.000001777 -0.000003178 12 6 -0.000001666 0.000001500 0.000003221 13 6 0.000000516 0.000000395 -0.000000299 14 6 -0.000003065 0.000000112 0.000000522 15 6 -0.000001450 0.000002193 -0.000001506 16 6 0.000000168 0.000002241 0.000002116 17 6 -0.000000110 -0.000000283 -0.000000186 18 6 0.000001190 0.000000776 -0.000000859 19 6 -0.000000898 -0.000002406 -0.000003831 20 6 0.000000097 -0.000000113 -0.000000798 21 6 -0.000000824 -0.000000569 0.000003502 22 6 0.000000641 -0.000001723 -0.000000027 23 6 0.000000257 -0.000001709 -0.000000549 24 6 0.000000807 -0.000002410 0.000000231 25 6 0.000001796 -0.000001965 -0.000001919 26 6 0.000001627 -0.000000122 0.000000604 27 6 -0.000000593 0.000000315 -0.000000355 28 6 -0.000000481 0.000000219 0.000001358 29 6 -0.000000797 -0.000000132 -0.000000854 30 6 -0.000001227 0.000001905 0.000001466 31 6 -0.000000659 0.000004529 0.000001616 32 1 0.000001457 -0.000002251 -0.000000788 33 1 0.000000395 0.000000545 -0.000000078 34 1 0.000000287 0.000000107 -0.000000917 35 1 -0.000000955 0.000001736 0.000001020 36 1 0.000000675 0.000000454 0.000000650 37 1 0.000001003 -0.000000409 -0.000000198 38 1 0.000000176 -0.000001317 -0.000000465 39 1 -0.000001042 -0.000001756 -0.000001698 40 1 -0.000000850 -0.000000771 -0.000000009 41 1 -0.000000702 -0.000000142 -0.000000300 42 1 -0.000000735 0.000001312 0.000000201 43 1 0.000000134 0.000001822 0.000001147 44 1 0.000001895 0.000000985 0.000001658 45 1 -0.000000023 -0.000000002 0.000000193 46 1 -0.000000743 0.000000118 -0.000000077 47 1 -0.000000905 0.000002365 0.000000321 48 1 -0.000001381 0.000000731 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005407 RMS 0.000001467 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 0.000004557 RMS 0.000000895 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 38 39 40 19 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= 2.46D-10 DEPred=-1.73D-10 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 -1 Eigenvalues --- 0.00007 0.00225 0.00355 0.00438 0.00456 Eigenvalues --- 0.00722 0.00837 0.00939 0.01488 0.01516 Eigenvalues --- 0.01613 0.01711 0.01821 0.01891 0.01978 Eigenvalues --- 0.02022 0.02053 0.02121 0.02157 0.02167 Eigenvalues --- 0.02191 0.02226 0.02240 0.02277 0.02301 Eigenvalues --- 0.02329 0.02414 0.02480 0.02574 0.02629 Eigenvalues --- 0.02870 0.03452 0.03789 0.04224 0.04584 Eigenvalues --- 0.04887 0.05116 0.05244 0.05380 0.05485 Eigenvalues --- 0.05581 0.05666 0.06087 0.06574 0.06950 Eigenvalues --- 0.07715 0.08131 0.08334 0.08790 0.11402 Eigenvalues --- 0.12129 0.13438 0.14062 0.14517 0.14636 Eigenvalues --- 0.14840 0.15231 0.15286 0.15562 0.15740 Eigenvalues --- 0.15878 0.15982 0.16003 0.16051 0.16474 Eigenvalues --- 0.17294 0.17993 0.19566 0.19687 0.20123 Eigenvalues --- 0.20780 0.21535 0.21874 0.21976 0.22380 Eigenvalues --- 0.22755 0.23079 0.23350 0.23751 0.24173 Eigenvalues --- 0.24579 0.24960 0.25045 0.25260 0.27368 Eigenvalues --- 0.27968 0.28105 0.29784 0.30623 0.31584 Eigenvalues --- 0.31782 0.32222 0.32895 0.33663 0.34220 Eigenvalues --- 0.34376 0.34544 0.34598 0.35019 0.35289 Eigenvalues --- 0.35407 0.35512 0.35573 0.35622 0.35693 Eigenvalues --- 0.36009 0.36130 0.36478 0.36817 0.37065 Eigenvalues --- 0.37525 0.38074 0.38437 0.38828 0.40098 Eigenvalues --- 0.41194 0.41742 0.42937 0.43414 0.44495 Eigenvalues --- 0.45189 0.45739 0.46274 0.46680 0.47122 Eigenvalues --- 0.48014 0.48537 0.49158 0.49429 0.50361 Eigenvalues --- 0.51336 0.51718 0.52660 0.54184 0.59000 Eigenvalues --- 0.59866 0.64602 1.28176 Eigenvalue 1 is 7.09D-05 Eigenvector: D7 D5 D6 D64 D63 1 -0.26778 -0.26693 -0.26612 0.26168 0.25414 D66 D65 D68 D76 D67 1 0.25134 0.24380 0.23803 0.23591 0.23049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-3.95365045D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00983 -0.05557 0.01045 0.98719 0.06776 Iteration 1 RMS(Cart)= 0.00005364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 -0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00001 0.00000 0.00001 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64489 0.00000 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-0.02330 D106 3.10756 0.00000 0.00003 0.00000 0.00003 3.10759 D107 -3.13277 0.00000 -0.00001 -0.00001 -0.00002 -3.13279 D108 -0.00192 0.00000 0.00002 0.00000 0.00002 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00103 0.00000 0.00002 0.00000 0.00002 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13971 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00057 D118 3.14121 0.00000 -0.00001 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00001 0.00000 0.00001 0.00050 D121 3.13196 0.00000 0.00002 0.00001 0.00003 3.13199 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00870 0.00000 0.00002 0.00000 0.00002 -0.00867 D124 -3.13974 0.00000 -0.00002 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.938526D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992107 7.926195 6.673672 2 9 0 -2.014832 10.809378 2.836366 3 9 0 2.403540 9.481212 -0.007317 4 8 0 1.073318 8.394734 4.462041 5 7 0 1.118736 11.163816 5.087807 6 7 0 2.143245 10.900628 5.930139 7 7 0 2.713922 12.533181 4.472646 8 7 0 -0.509843 7.358283 6.485077 9 7 0 3.787419 4.284687 11.983384 10 6 0 3.070943 11.746300 5.522157 11 6 0 1.479652 12.132288 4.227414 12 6 0 -0.105593 10.394854 5.142208 13 6 0 -0.065298 9.168646 4.189080 14 6 0 -1.364282 8.316392 4.369066 15 6 0 -1.369628 7.100465 3.431401 16 6 0 -1.497278 7.857329 5.797619 17 6 0 -2.208372 7.236589 8.038608 18 6 0 -0.889762 7.008691 7.764413 19 6 0 2.997223 4.747663 11.271986 20 6 0 0.110845 6.432130 8.681615 21 6 0 -0.107489 6.402875 10.064225 22 6 0 0.833225 5.848461 10.917193 23 6 0 2.017887 5.320017 10.391902 24 6 0 2.251859 5.352273 9.013047 25 6 0 1.301859 5.905494 8.168709 26 6 0 0.057828 9.654024 2.747346 27 6 0 1.183254 9.331005 1.991460 28 6 0 1.306129 9.807514 0.696393 29 6 0 0.343032 10.607147 0.103593 30 6 0 -0.785385 10.935833 0.846449 31 6 0 -0.906447 10.458301 2.140043 32 1 0 4.037474 11.801896 6.002449 33 1 0 0.820445 12.508998 3.458618 34 1 0 0.916335 7.957462 5.317650 35 1 0 -2.220442 8.952060 4.132486 36 1 0 -2.756621 7.023000 8.943945 37 1 0 -1.010543 6.831362 10.484941 38 1 0 0.658942 5.831174 11.986847 39 1 0 3.171077 4.943665 8.609190 40 1 0 1.477160 5.927232 7.099633 41 1 0 1.959017 8.713474 2.423633 42 1 0 0.474322 10.962678 -0.911100 43 1 0 -1.570781 11.558122 0.434484 44 1 0 -0.944896 11.045776 4.894993 45 1 0 -0.214872 10.059234 6.173898 46 1 0 -0.487721 6.482569 3.612490 47 1 0 -2.263845 6.495560 3.598413 48 1 0 -1.362014 7.422337 2.387645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898237 0.000000 3 F 8.727353 5.419646 0.000000 4 O 4.651723 4.243818 4.788015 0.000000 5 N 5.467740 3.874772 5.517442 2.839271 0.000000 6 N 5.980964 5.183566 6.110310 3.095087 1.352187 7 N 7.656867 5.292450 5.429633 4.451791 2.190481 8 N 2.553375 5.242913 7.426023 2.770074 4.368834 9 N 9.349631 12.645380 13.141381 8.990519 10.099171 10 C 7.258083 5.827212 6.012582 4.043185 2.083041 11 C 6.608481 3.987044 5.080819 3.766891 1.344796 12 C 4.095317 3.022239 5.800698 2.419285 1.446804 13 C 4.035231 2.884878 4.878792 1.403529 2.488041 14 C 2.848381 2.997893 5.891182 2.440631 3.845750 15 C 3.718412 3.811350 5.632898 2.950481 5.044448 16 C 1.733991 4.213250 7.179879 2.946275 4.275537 17 C 1.718386 6.313921 9.541749 4.990253 5.932957 18 C 2.539958 6.324290 8.795396 4.084172 5.335105 19 C 8.192657 11.533636 12.246699 7.961023 9.107129 20 C 3.986524 7.605638 9.489515 4.752155 6.026620 21 C 4.705037 8.677394 10.826698 6.061871 6.995350 22 C 6.079278 9.900601 11.619281 6.943353 7.894064 23 C 6.761468 10.172612 11.207499 6.746062 7.943040 24 C 6.292609 9.280950 9.921599 5.599748 7.103907 25 C 4.975592 7.967584 8.991489 4.470787 6.097166 26 C 5.263414 2.374592 3.622209 2.357374 2.980395 27 C 6.428859 3.623148 2.346651 2.644325 3.598711 28 C 7.598819 4.075782 1.343872 4.028679 4.599912 29 C 7.840701 3.615033 2.350686 4.942080 5.074838 30 C 6.919832 2.342499 3.607503 4.794212 4.654758 31 C 5.596010 1.355226 4.064711 3.683674 3.645330 32 H 8.055223 6.902143 6.646247 4.771565 3.124540 33 H 6.773050 3.363733 4.866866 4.242402 2.133718 34 H 4.137112 4.783506 5.734881 0.973610 3.220947 35 H 2.847014 2.274166 6.228899 3.356795 4.117597 36 H 2.454660 7.224225 10.620507 6.052897 6.858174 37 H 4.432948 8.679511 11.347474 6.562160 7.241066 38 H 6.778577 10.754668 12.658056 7.960293 8.731852 39 H 7.115234 9.727576 9.768451 5.788723 7.436566 40 H 4.914432 7.362391 7.999856 3.634356 5.621185 41 H 6.572386 4.511611 2.587768 2.245253 3.715921 42 H 8.874972 4.501432 2.594889 5.985297 6.036772 43 H 7.357888 2.554767 4.505993 5.763636 5.389099 44 H 4.133589 2.332079 6.139425 3.359861 2.075979 45 H 3.537325 3.865448 6.737775 2.713015 2.044065 46 H 4.210326 4.653569 5.518537 2.610547 5.164430 47 H 3.469049 4.387681 6.610589 3.935655 5.954222 48 H 4.613145 3.478443 4.914692 3.343578 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460386 6.420445 0.000000 9 N 9.116784 11.207195 7.625275 0.000000 10 C 1.319937 1.359456 5.744905 9.896284 0.000000 11 C 2.203772 1.320711 5.643249 11.272342 2.087476 12 C 2.435963 3.601447 3.344769 9.964505 3.472916 13 C 3.302834 4.373165 2.957471 9.972344 4.272869 14 C 4.627956 5.867179 2.474983 10.038550 5.724082 15 C 5.746756 6.875607 3.182866 10.375940 6.758233 16 C 4.746856 6.430657 1.302564 8.885689 6.005715 17 C 6.066910 8.062193 2.305053 7.760444 7.385200 18 C 5.264111 7.371720 1.379584 6.862647 6.569614 19 C 8.192899 10.340483 6.483004 1.159674 9.057973 20 C 5.627499 7.855842 2.463289 5.387985 6.854543 21 C 6.510473 8.763947 3.726257 4.831169 7.699675 22 C 7.218813 9.473895 4.871042 3.508477 8.300499 23 C 7.146067 9.356912 5.080082 2.595374 8.131449 24 C 6.348257 8.508477 4.247552 3.510069 7.330811 25 C 5.538094 7.718875 2.868358 4.832884 6.651985 26 C 4.004143 4.280309 4.423044 11.315654 4.599572 27 C 4.347239 4.330491 5.191416 11.492847 4.675771 28 C 5.411817 4.865309 6.542580 12.808379 5.491945 29 C 6.105369 5.330980 7.211508 13.891246 6.172520 30 C 5.867028 5.286395 6.683481 13.754257 6.114767 31 C 4.884782 4.780506 5.352264 12.531450 5.377478 32 H 2.098956 2.151015 6.376263 9.609502 1.080719 33 H 3.231883 2.148044 6.120375 12.211218 3.147165 34 H 3.246949 4.988242 1.938011 8.134150 4.363422 35 H 5.105902 6.106397 3.316769 10.932308 6.143103 36 H 6.937414 8.959992 3.347605 7.717578 8.244920 37 H 6.873975 9.084607 4.065373 5.634832 8.089770 38 H 8.036556 10.276335 5.828172 3.489843 9.088381 39 H 6.612047 8.655677 4.887884 3.492752 7.470986 40 H 5.152286 7.215899 2.524632 5.646793 6.236194 41 H 4.136806 4.399829 4.942382 10.693271 4.476077 42 H 7.042138 6.038792 8.286356 14.894291 6.981641 43 H 6.665471 5.967929 7.441365 14.662546 6.889516 44 H 3.260247 3.972116 4.039213 10.878989 4.124443 45 H 2.515567 4.194342 2.734772 9.116680 3.750671 46 H 5.640277 6.899297 3.003186 9.652947 6.634590 47 H 6.653121 7.873711 3.486208 10.574190 7.728585 48 H 6.077385 6.861574 4.185600 11.333124 6.940672 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837061 3.921434 2.559829 1.535487 0.000000 16 C 5.440857 2.967387 2.521411 1.506383 2.487594 17 C 7.217658 4.773411 4.810870 3.917142 4.684910 18 C 6.661511 4.353962 4.257716 3.669282 4.360468 19 C 10.318028 8.893392 8.893350 8.911165 9.277922 20 C 7.362428 5.317653 5.263308 4.931989 5.495745 21 C 8.331480 6.337362 6.493735 6.138070 6.787781 22 C 9.200950 7.409556 7.556353 7.334691 7.902984 23 C 9.203133 7.604106 7.591219 7.529401 7.943162 24 C 8.334698 6.780014 6.573018 6.590071 6.879397 25 C 7.371457 5.594192 5.324915 5.230490 5.568383 26 C 3.217760 2.512151 1.526221 2.538038 3.004368 27 C 3.596460 3.566526 2.532741 3.629379 3.683198 28 C 4.231170 4.701404 3.806289 4.779443 4.687010 29 C 4.541350 5.063000 4.350543 5.133882 5.128775 30 C 4.241795 4.382730 3.848982 4.427802 4.661906 31 C 3.585083 3.107794 2.563063 3.125049 3.627286 32 H 3.130872 4.459236 5.201447 6.632922 7.612522 33 H 1.080515 2.856856 3.532148 4.814551 5.835186 34 H 4.351449 2.648773 1.924640 2.495968 3.085126 35 H 4.879913 2.752050 2.166738 1.092270 2.154950 36 H 8.142266 5.731541 5.869902 4.953886 5.684883 37 H 8.570737 6.485539 6.781906 6.303521 7.067799 38 H 10.029277 8.262008 8.512838 8.264401 8.883797 39 H 8.587035 7.243755 6.918233 7.065650 7.216597 40 H 6.837570 5.127988 4.621391 4.608456 4.789217 41 H 3.895087 3.805299 2.724305 3.871266 3.833702 42 H 5.364980 6.107476 5.433377 6.185746 6.097062 43 H 4.901135 5.065830 4.698199 5.102195 5.375192 44 H 2.739453 1.090525 2.189892 2.811054 4.229418 45 H 3.310251 1.090397 2.180601 2.759721 4.196316 46 H 6.013985 4.218061 2.779551 2.168795 1.091947 47 H 6.795743 4.716551 3.511109 2.172222 1.092441 48 H 5.800297 4.242884 2.824222 2.173791 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614204 5.702979 0.000000 20 C 3.596482 2.537593 1.474753 4.228313 0.000000 21 C 4.717083 3.035113 2.503617 3.719899 1.400048 22 C 5.973009 4.411855 3.775558 2.453675 2.420808 23 C 6.316785 5.203125 4.267287 1.435700 2.792613 24 C 5.538078 4.939011 3.764649 2.454369 2.420719 25 C 4.155346 3.756390 2.486705 3.720908 1.399619 26 C 3.866605 6.243165 5.750363 10.265569 6.752700 27 C 4.883013 7.242769 6.558774 10.508362 7.369648 28 C 6.138796 8.536363 7.912790 11.845044 8.751325 29 C 6.585603 8.990817 8.553176 12.888417 9.542910 30 C 5.873506 8.211971 7.955600 12.700134 9.081652 31 C 4.526808 6.845984 6.598001 11.456108 7.748361 32 H 6.799636 7.999911 7.096266 8.866361 7.171523 33 H 5.699192 7.612381 7.191527 11.226104 8.044350 34 H 2.462910 4.205600 3.185718 7.077219 3.780439 35 H 2.119922 4.266237 4.328774 9.791498 5.699080 36 H 3.490189 1.079737 2.208318 6.610874 2.939440 37 H 4.822915 2.753824 2.728976 4.585131 2.160760 38 H 6.860112 5.077920 4.649084 2.674430 3.403839 39 H 6.179636 5.875503 4.633399 2.675655 3.403791 40 H 3.777273 4.022342 2.685852 4.594617 2.150443 41 H 4.905378 7.146766 6.288541 9.751866 6.912497 42 H 7.650968 10.058721 9.631161 13.907518 10.614997 43 H 6.516478 8.769542 8.653841 13.590455 9.854889 44 H 3.359472 5.097901 4.953248 9.791454 6.061256 45 H 2.575760 3.926642 3.505857 8.032487 4.421609 46 H 2.771996 4.808296 4.204391 8.592009 5.104592 47 H 2.697879 4.501948 4.416669 9.466663 5.610893 48 H 3.440267 5.717011 5.413294 10.251261 6.539410 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407917 1.386167 0.000000 26 C 8.008372 9.045991 9.003593 7.910616 6.707478 27 C 8.683864 9.587458 9.346233 8.140940 7.064460 28 C 10.067083 10.970984 10.707340 9.482105 8.429786 29 C 10.820955 11.824522 11.687950 10.518350 9.384614 30 C 10.294399 11.398296 11.424159 10.348639 9.125590 31 C 8.937420 10.065557 10.151200 9.126039 7.870799 32 H 7.926423 8.358547 8.084603 7.338240 6.851557 33 H 9.043221 9.999663 10.059113 9.171660 8.125453 34 H 5.098523 5.984119 5.823879 4.714509 3.533800 35 H 6.793264 8.061604 8.386624 7.535238 6.162732 36 H 2.942360 4.261484 5.271875 5.280244 4.280313 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147262 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872289 3.391184 2.142869 1.083571 41 H 8.245481 9.034172 8.660966 7.402959 6.428258 42 H 11.899079 12.891569 12.727140 11.537980 10.426067 43 H 11.020422 12.176480 12.285873 11.256859 10.001125 44 H 6.998481 8.151116 8.472214 7.719688 6.495200 45 H 5.339957 6.428683 6.725842 6.025032 4.851113 46 H 6.463422 7.450214 7.320521 6.160267 4.928971 47 H 6.816538 7.973402 8.115826 7.142615 5.826666 48 H 7.844936 8.947031 8.939330 7.825675 6.543526 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428694 1.385056 0.000000 30 C 2.442837 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379017 2.720872 2.393842 1.384226 32 H 5.571951 5.508167 6.292220 7.062069 7.112972 33 H 3.039469 3.519065 3.894072 3.886020 3.446297 34 H 3.197158 3.608518 4.993060 5.876725 5.635440 35 H 2.757151 4.038902 4.997523 5.053977 4.097900 36 H 7.296661 8.317845 9.606330 10.030243 9.206817 37 H 8.305373 9.121413 10.490002 11.129290 10.478450 38 H 10.017181 10.603371 11.987681 12.810989 12.339048 39 H 8.138858 8.185019 9.473511 10.602737 10.574489 40 H 5.903040 6.145363 7.489147 8.493081 8.325113 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404380 2.147171 1.083163 2.162536 43 H 3.409881 3.868971 3.377845 2.162527 1.083423 44 H 2.748604 3.987476 4.922261 4.980830 4.053177 45 H 3.461188 4.469659 5.690331 6.120462 5.429146 46 H 3.332300 3.678788 4.772502 5.478562 5.250824 47 H 4.011281 4.743895 5.668816 5.992889 5.429105 48 H 2.669412 3.205988 3.958331 4.274001 3.879747 31 32 33 34 35 31 C 0.000000 32 H 6.416056 0.000000 33 H 2.987667 4.161772 0.000000 34 H 4.435528 4.999013 4.917487 0.000000 35 H 2.822263 7.125997 4.727885 3.497600 0.000000 36 H 7.843310 8.811923 8.542856 5.245365 5.211420 37 H 9.099607 8.383402 9.217228 5.628665 6.805505 38 H 10.991828 9.103682 10.832826 7.004681 8.928705 39 H 9.428004 7.387901 9.449240 5.000107 8.073201 40 H 7.128092 6.501592 7.550358 2.758953 5.623682 41 H 3.366857 5.163938 4.095551 3.167660 4.521612 42 H 3.386797 7.822883 4.648155 6.929937 6.061526 43 H 2.135387 7.906591 3.970833 6.557119 4.570431 44 H 2.817154 5.159670 2.705665 3.630497 2.567505 45 H 4.112118 4.598773 3.800785 2.535791 3.068470 46 H 4.260267 7.381364 6.168697 2.655985 3.061226 47 H 4.435390 8.581563 6.759721 3.899549 2.514262 48 H 3.079922 7.835931 5.637750 3.749955 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727132 2.458308 0.000000 39 H 6.290731 4.956591 4.301984 0.000000 40 H 4.746272 4.297258 4.956165 2.472958 0.000000 41 H 8.222494 8.794619 10.072384 7.344499 5.464459 42 H 11.094232 12.212386 13.882488 11.581750 9.514896 43 H 9.715167 11.120603 13.085362 11.535253 9.242352 44 H 5.988246 7.000937 8.947556 8.244529 6.076700 45 H 4.832429 5.444020 7.240886 6.600329 4.559978 46 H 5.819312 6.901130 8.477560 6.381382 4.040956 47 H 5.394047 7.007696 8.907858 7.553452 5.155256 48 H 6.714870 8.126438 9.937844 8.087048 5.700796 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469895 5.977609 4.533252 0.000000 45 H 4.538870 7.175542 6.084901 1.772512 0.000000 46 H 3.518074 6.438926 6.085555 4.762004 4.407697 47 H 4.912414 6.912916 6.010018 4.911743 4.850896 48 H 3.563365 5.175699 4.578552 4.426070 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729804 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5424613966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5000078050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000045 -0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2046 1043. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000008 0.000000925 0.000001300 2 9 0.000000383 0.000001973 0.000001455 3 9 -0.000000767 -0.000000065 -0.000000461 4 8 -0.000000546 0.000000252 -0.000000686 5 7 0.000000545 -0.000000926 0.000000796 6 7 0.000001237 -0.000000941 -0.000000234 7 7 0.000001847 -0.000000312 -0.000000206 8 7 0.000000302 -0.000000418 -0.000000280 9 7 0.000000762 -0.000003417 -0.000000731 10 6 0.000002294 -0.000000977 -0.000000024 11 6 0.000001486 -0.000000143 0.000000019 12 6 0.000000367 0.000000337 0.000000664 13 6 -0.000000163 0.000000155 0.000000636 14 6 -0.000000469 0.000001128 -0.000000358 15 6 -0.000001333 0.000000674 -0.000000021 16 6 0.000000039 0.000001412 0.000000606 17 6 0.000000203 0.000000529 0.000000973 18 6 -0.000000145 0.000001013 -0.000000241 19 6 -0.000001266 -0.000001705 -0.000002547 20 6 -0.000000402 -0.000000569 -0.000000572 21 6 0.000000020 -0.000000231 -0.000000613 22 6 0.000000561 -0.000001745 0.000000307 23 6 -0.000000202 -0.000001808 -0.000000886 24 6 -0.000000208 -0.000001880 -0.000001215 25 6 -0.000000953 -0.000000807 -0.000001055 26 6 -0.000000213 0.000000589 -0.000000088 27 6 -0.000000763 0.000000782 -0.000000382 28 6 -0.000001341 0.000000910 -0.000000189 29 6 -0.000000383 0.000000770 0.000000981 30 6 -0.000000011 0.000001542 0.000000092 31 6 -0.000000033 0.000000465 0.000000461 32 1 0.000001592 -0.000001839 -0.000000306 33 1 0.000001585 -0.000000143 0.000000941 34 1 -0.000000596 -0.000000970 0.000000459 35 1 0.000000307 0.000001237 0.000000781 36 1 0.000000078 0.000000788 0.000000459 37 1 0.000000634 -0.000000421 -0.000000092 38 1 0.000000656 -0.000001342 -0.000000847 39 1 -0.000000831 -0.000001917 -0.000001437 40 1 -0.000000834 -0.000000804 -0.000000714 41 1 -0.000000731 -0.000000219 -0.000000352 42 1 -0.000000492 0.000001209 0.000000465 43 1 0.000000117 0.000001854 0.000001198 44 1 0.000001218 0.000000422 0.000001175 45 1 0.000000598 0.000000460 0.000000086 46 1 -0.000001383 0.000000694 -0.000000142 47 1 -0.000001352 0.000001813 0.000000348 48 1 -0.000001406 0.000001664 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000000970 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 0.000001507 RMS 0.000000259 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 39 40 19 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= -1.21D-10 DEPred=-5.94D-10 R= 2.03D-01 Trust test= 2.03D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 0 Eigenvalues --- 0.00225 0.00313 0.00435 0.00624 0.00762 Eigenvalues --- 0.00806 0.00914 0.01148 0.01502 0.01560 Eigenvalues --- 0.01759 0.01901 0.01941 0.01982 0.02016 Eigenvalues --- 0.02070 0.02101 0.02138 0.02159 0.02172 Eigenvalues --- 0.02236 0.02245 0.02259 0.02273 0.02333 Eigenvalues --- 0.02359 0.02420 0.02499 0.02522 0.02791 Eigenvalues --- 0.02900 0.03274 0.04033 0.04491 0.04641 Eigenvalues --- 0.04749 0.05086 0.05383 0.05477 0.05582 Eigenvalues --- 0.05684 0.05969 0.06185 0.06801 0.07129 Eigenvalues --- 0.07768 0.08352 0.08709 0.09288 0.11685 Eigenvalues --- 0.11969 0.13763 0.13971 0.14511 0.14749 Eigenvalues --- 0.14855 0.15135 0.15240 0.15566 0.15764 Eigenvalues --- 0.15838 0.15913 0.16037 0.16080 0.16199 Eigenvalues --- 0.17435 0.18295 0.19259 0.19915 0.20234 Eigenvalues --- 0.20762 0.21629 0.21894 0.22158 0.22267 Eigenvalues --- 0.22772 0.23305 0.23536 0.23946 0.24532 Eigenvalues --- 0.24904 0.25172 0.25540 0.26606 0.27622 Eigenvalues --- 0.28032 0.28589 0.29828 0.30219 0.31401 Eigenvalues --- 0.32287 0.32775 0.33544 0.33692 0.33945 Eigenvalues --- 0.34373 0.34534 0.34594 0.34932 0.35275 Eigenvalues --- 0.35412 0.35480 0.35565 0.35640 0.35695 Eigenvalues --- 0.35980 0.36237 0.36397 0.36654 0.36882 Eigenvalues --- 0.37648 0.37993 0.38186 0.39217 0.40048 Eigenvalues --- 0.41452 0.42046 0.42913 0.43286 0.44336 Eigenvalues --- 0.45006 0.45748 0.46130 0.46779 0.47051 Eigenvalues --- 0.48119 0.48750 0.48991 0.49803 0.50282 Eigenvalues --- 0.50919 0.51873 0.52601 0.54490 0.58475 Eigenvalues --- 0.59974 0.65598 1.26792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-3.55804358D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21322 0.04250 0.11158 0.00709 0.62561 Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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2.04196 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13224 0.00000 -0.00001 0.00000 -0.00001 -2.13224 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00525 0.00000 0.00000 0.00000 0.00000 1.00525 D55 3.10225 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13326 0.00000 0.00000 0.00000 0.00000 -1.13325 D58 0.96374 0.00000 0.00000 0.00000 0.00000 0.96374 D59 3.05515 0.00000 0.00000 0.00000 0.00000 3.05516 D60 3.08315 0.00000 0.00000 0.00000 0.00000 3.08315 D61 -1.10304 0.00000 0.00000 0.00000 0.00000 -1.10304 D62 0.98838 0.00000 0.00000 0.00000 0.00000 0.98838 D63 2.36833 0.00000 -0.00003 0.00000 -0.00003 2.36830 D64 -0.78804 0.00000 -0.00003 0.00000 -0.00003 -0.78807 D65 -1.76647 0.00000 -0.00003 0.00000 -0.00003 -1.76650 D66 1.36035 0.00000 -0.00002 0.00000 -0.00003 1.36032 D67 0.30833 0.00000 -0.00002 0.00000 -0.00003 0.30830 D68 -2.84804 0.00000 -0.00002 0.00000 -0.00002 -2.84806 D69 -0.01461 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13812 0.00000 0.00001 0.00000 0.00001 3.13813 D71 3.10379 0.00000 0.00000 0.00000 -0.00001 3.10378 D72 -0.02666 0.00000 0.00001 0.00000 0.00000 -0.02666 D73 2.83219 0.00000 0.00000 -0.00001 0.00000 2.83219 D74 -0.30761 0.00000 0.00000 -0.00001 0.00000 -0.30761 D75 -0.32105 0.00000 -0.00001 -0.00001 -0.00001 -0.32106 D76 2.82234 0.00000 -0.00001 -0.00001 -0.00002 2.82232 D77 3.13161 0.00000 -0.00001 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00038 0.00000 0.00001 0.00000 0.00000 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00001 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00001 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 -0.00001 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.282128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926235 6.673690 2 9 0 -2.014836 10.809361 2.836357 3 9 0 2.403557 9.481231 -0.007309 4 8 0 1.073325 8.394740 4.462047 5 7 0 1.118723 11.163832 5.087796 6 7 0 2.143233 10.900673 5.930135 7 7 0 2.713888 12.533223 4.472629 8 7 0 -0.509835 7.358278 6.485079 9 7 0 3.787390 4.284618 11.983382 10 6 0 3.070918 11.746359 5.522151 11 6 0 1.479627 12.132304 4.227396 12 6 0 -0.105598 10.394858 5.142202 13 6 0 -0.065295 9.168645 4.189080 14 6 0 -1.364273 8.316384 4.369067 15 6 0 -1.369608 7.100450 3.431411 16 6 0 -1.497268 7.857336 5.797625 17 6 0 -2.208352 7.236632 8.038628 18 6 0 -0.889748 7.008709 7.764421 19 6 0 2.997202 4.747606 11.271982 20 6 0 0.110851 6.432131 8.681620 21 6 0 -0.107469 6.402898 10.064232 22 6 0 0.833236 5.848463 10.917198 23 6 0 2.017876 5.319977 10.391899 24 6 0 2.251835 5.352212 9.013042 25 6 0 1.301844 5.905454 8.168707 26 6 0 0.057831 9.654019 2.747342 27 6 0 1.183262 9.331012 1.991461 28 6 0 1.306139 9.807522 0.696395 29 6 0 0.343038 10.607146 0.103591 30 6 0 -0.785386 10.935822 0.846441 31 6 0 -0.906449 10.458287 2.140035 32 1 0 4.037445 11.801977 6.002448 33 1 0 0.820418 12.508992 3.458591 34 1 0 0.916333 7.957452 5.317648 35 1 0 -2.220435 8.952045 4.132479 36 1 0 -2.756599 7.023059 8.943970 37 1 0 -1.010507 6.831416 10.484952 38 1 0 0.658963 5.831192 11.986853 39 1 0 3.171038 4.943573 8.609180 40 1 0 1.477135 5.927177 7.099630 41 1 0 1.959029 8.713488 2.423638 42 1 0 0.474331 10.962681 -0.911101 43 1 0 -1.570785 11.558105 0.434474 44 1 0 -0.944908 11.045770 4.894987 45 1 0 -0.214874 10.059244 6.173894 46 1 0 -0.487699 6.482559 3.612506 47 1 0 -2.263824 6.495543 3.598424 48 1 0 -1.361993 7.422318 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651714 4.243820 4.788019 0.000000 5 N 5.467711 3.874767 5.517431 2.839277 0.000000 6 N 5.980943 5.183565 6.110305 3.095107 1.352187 7 N 7.656839 5.292440 5.429624 4.451809 2.190483 8 N 2.553376 5.242917 7.426028 2.770073 4.368849 9 N 9.349627 12.645401 13.141403 8.990536 10.099232 10 C 7.258060 5.827208 6.012579 4.043210 2.083042 11 C 6.608450 3.987034 5.080803 3.766899 1.344796 12 C 4.095287 3.022239 5.800693 2.419286 1.446805 13 C 4.035219 2.884878 4.878793 1.403529 2.488044 14 C 2.848383 2.997894 5.891187 2.440629 3.845751 15 C 3.718432 3.811356 5.632912 2.950478 5.044450 16 C 1.733991 4.213246 7.179884 2.946272 4.275533 17 C 1.718385 6.313911 9.541753 4.990245 5.932937 18 C 2.539957 6.324287 8.795398 4.084166 5.335104 19 C 8.192653 11.533654 12.246715 7.961037 9.107184 20 C 3.986522 7.605642 9.489521 4.752155 6.026638 21 C 4.705035 8.677393 10.826696 6.061864 6.995353 22 C 6.079276 9.900607 11.619285 6.943352 7.894085 23 C 6.761464 10.172627 11.207512 6.746072 7.943087 24 C 6.292606 9.280970 9.921620 5.599769 7.103972 25 C 4.975589 7.967599 8.991507 4.470805 6.097220 26 C 5.263407 2.374592 3.622209 2.357377 2.980394 27 C 6.428858 3.623147 2.346651 2.644331 3.598706 28 C 7.598820 4.075782 1.343872 4.028684 4.599903 29 C 7.840698 3.615033 2.350686 4.942084 5.074828 30 C 6.919825 2.342499 3.607503 4.794216 4.654751 31 C 5.595999 1.355226 4.064711 3.683676 3.645327 32 H 8.055202 6.902139 6.646249 4.771594 3.124540 33 H 6.773014 3.363716 4.866840 4.242400 2.133717 34 H 4.137098 4.783508 5.734885 0.973612 3.220973 35 H 2.847014 2.274165 6.228899 3.356793 4.117597 36 H 2.454659 7.224212 10.620510 6.052889 6.858149 37 H 4.432946 8.679501 11.347463 6.562143 7.241046 38 H 6.778575 10.754672 12.658054 7.960288 8.731862 39 H 7.115231 9.727602 9.768483 5.788753 7.436650 40 H 4.914429 7.362410 7.999884 3.634387 5.621254 41 H 6.572387 4.511610 2.587768 2.245258 3.715917 42 H 8.874971 4.501433 2.594888 5.985301 6.036759 43 H 7.357880 2.554768 4.505993 5.763639 5.389091 44 H 4.133550 2.332080 6.139423 3.359861 2.075978 45 H 3.537293 3.865448 6.737771 2.713015 2.044066 46 H 4.210346 4.653576 5.518556 2.610546 5.164435 47 H 3.469080 4.387684 6.610605 3.935652 5.954224 48 H 4.613161 3.478448 4.914706 3.343573 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420467 0.000000 9 N 9.116865 11.207288 7.625278 0.000000 10 C 1.319937 1.359456 5.744934 9.896384 0.000000 11 C 2.203772 1.320711 5.643263 11.272412 2.087475 12 C 2.435966 3.601449 3.344778 9.964544 3.472919 13 C 3.302846 4.373174 2.957474 9.972364 4.272881 14 C 4.627967 5.867185 2.474982 10.038554 5.724094 15 C 5.746770 6.875617 3.182856 10.375921 6.758249 16 C 4.746863 6.430659 1.302565 8.885691 6.005723 17 C 6.066897 8.062176 2.305054 7.760438 7.385187 18 C 5.264121 7.371726 1.379583 6.862647 6.569625 19 C 8.192974 10.340566 6.483006 1.159674 9.058064 20 C 5.627531 7.855872 2.463289 5.387985 6.854579 21 C 6.510484 8.763959 3.726257 4.831167 7.699690 22 C 7.218844 9.473929 4.871043 3.508473 8.300538 23 C 7.146133 9.356982 5.080083 2.595374 8.131527 24 C 6.348348 8.508569 4.247555 3.510072 7.330915 25 C 5.538172 7.718950 2.868359 4.832886 6.652071 26 C 4.004150 4.280313 4.423047 11.315675 4.599580 27 C 4.347244 4.330493 5.191421 11.492869 4.675779 28 C 5.411815 4.865301 6.542585 12.808402 5.491945 29 C 6.105364 5.330966 7.211513 13.891269 6.172513 30 C 5.867026 5.286384 6.683486 13.754281 6.114762 31 C 4.884785 4.780502 5.352267 12.531472 5.377479 32 H 2.098956 2.151015 6.376296 9.609620 1.080718 33 H 3.231882 2.148044 6.120380 12.211278 3.147164 34 H 3.246994 4.988281 1.938004 8.134168 4.363470 35 H 5.105910 6.106397 3.316771 10.932315 6.143109 36 H 6.937395 8.959968 3.347606 7.717569 8.244899 37 H 6.873957 9.084589 4.065372 5.634828 8.089752 38 H 8.036574 10.276356 5.828173 3.489836 9.088404 39 H 6.612163 8.655797 4.887886 3.492757 7.471122 40 H 5.152384 7.215992 2.524633 5.646797 6.236302 41 H 4.136813 4.399836 4.942386 10.693292 4.476090 42 H 7.042129 6.038772 8.286360 14.894313 6.981629 43 H 6.665466 5.967912 7.441369 14.662569 6.889506 44 H 3.260246 3.972114 4.039218 10.879024 4.124441 45 H 2.515570 4.194344 2.734786 9.116720 3.750674 46 H 5.640296 6.899313 3.003173 9.652922 6.634613 47 H 6.653135 7.873718 3.486197 10.574162 7.728600 48 H 6.077395 6.861580 4.185590 11.333106 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559829 1.535487 0.000000 16 C 5.440852 2.967380 2.521407 1.506384 2.487597 17 C 7.217637 4.773390 4.810862 3.917143 4.684920 18 C 6.661510 4.353956 4.257712 3.669281 4.360465 19 C 10.318090 8.893426 8.893367 8.911166 9.277902 20 C 7.362447 5.317662 5.263311 4.931989 5.495734 21 C 8.331484 6.337360 6.493732 6.138069 6.787775 22 C 9.200974 7.409568 7.556357 7.334692 7.902974 23 C 9.203185 7.604136 7.591233 7.529402 7.943143 24 C 8.334768 6.780056 6.573040 6.590073 6.879374 25 C 7.371513 5.594227 5.324933 5.230491 5.568361 26 C 3.217757 2.512151 1.526222 2.538038 3.004372 27 C 3.596453 3.566524 2.532742 3.629382 3.683207 28 C 4.231156 4.701401 3.806290 4.779447 4.687022 29 C 4.541333 5.062997 4.350545 5.133886 5.128788 30 C 4.241781 4.382729 3.848984 4.427805 4.661916 31 C 3.585076 3.107795 2.563065 3.125049 3.627291 32 H 3.130871 4.459239 5.201463 6.632937 7.612543 33 H 1.080514 2.856854 3.532141 4.814541 5.835176 34 H 4.351475 2.648787 1.924642 2.495957 3.085105 35 H 4.879909 2.752051 2.166737 1.092269 2.154949 36 H 8.142240 5.731516 5.869893 4.953888 5.684895 37 H 8.570717 6.485519 6.781893 6.303518 7.067798 38 H 10.029291 8.262012 8.512838 8.264402 8.883789 39 H 8.587127 7.243810 6.918263 7.065653 7.216569 40 H 6.837641 5.128035 4.621418 4.608457 4.789190 41 H 3.895083 3.805296 2.724305 3.871269 3.833709 42 H 5.364959 6.107472 5.433379 6.185751 6.097077 43 H 4.901119 5.065828 4.698200 5.102198 5.375202 44 H 2.739453 1.090524 2.189892 2.811052 4.229418 45 H 3.310252 1.090397 2.180602 2.759724 4.196318 46 H 6.013990 4.218063 2.779554 2.168797 1.091947 47 H 6.795742 4.716550 3.511108 2.172221 1.092441 48 H 5.800295 4.242883 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717083 3.035111 2.503617 3.719897 1.400049 22 C 5.973010 4.411852 3.775559 2.453672 2.420809 23 C 6.316786 5.203120 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243160 5.750361 10.265587 6.752704 27 C 4.883016 7.242768 6.558775 10.508380 7.369653 28 C 6.138800 8.536364 7.912792 11.845062 8.751331 29 C 6.585606 8.990815 8.553176 12.888435 9.542915 30 C 5.873506 8.211966 7.955599 12.700153 9.081657 31 C 4.526806 6.845977 6.597999 11.456126 7.748365 32 H 6.799646 7.999899 7.096281 8.866468 7.171565 33 H 5.699180 7.612356 7.191520 11.226156 8.044361 34 H 2.462899 4.205588 3.185709 7.077233 3.780438 35 H 2.119922 4.266238 4.328774 9.791504 5.699082 36 H 3.490189 1.079737 2.208319 6.610866 2.939438 37 H 4.822913 2.753822 2.728975 4.585130 2.160759 38 H 6.860112 5.077918 4.649084 2.674427 3.403840 39 H 6.179638 5.875499 4.633399 2.675657 3.403791 40 H 3.777274 4.022338 2.685851 4.594618 2.150442 41 H 4.905382 7.146767 6.288543 9.751882 6.912502 42 H 7.650972 10.058721 9.631162 13.907535 10.615003 43 H 6.516478 8.769537 8.653839 13.590474 9.854893 44 H 3.359460 5.097873 4.953237 9.791485 6.061261 45 H 2.575754 3.926618 3.505852 8.032524 4.421621 46 H 2.772000 4.808308 4.204388 8.591983 5.104578 47 H 2.697883 4.501966 4.416668 9.466635 5.610881 48 H 3.440268 5.717019 5.413291 10.251241 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045996 9.003608 7.910637 6.707496 27 C 8.683863 9.587462 9.346247 8.140963 7.064480 28 C 10.067082 10.970989 10.707354 9.482127 8.429805 29 C 10.820953 11.824527 11.687965 10.518372 9.384632 30 C 10.294399 11.398302 11.424175 10.348660 9.125607 31 C 8.937419 10.065563 10.151215 9.126060 7.870815 32 H 7.926441 8.358592 8.084694 7.338361 6.851655 33 H 9.043222 9.999681 10.059155 9.171716 8.125496 34 H 5.098517 5.984121 5.823891 4.714528 3.533816 35 H 6.793267 8.061609 8.386629 7.535243 6.162735 36 H 2.942359 4.261481 5.271869 5.280238 4.280308 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245479 9.034176 8.660980 7.402982 6.428279 42 H 11.899078 12.891574 12.727154 11.538001 10.426084 43 H 11.020422 12.176486 12.285888 11.256880 10.001141 44 H 6.998476 8.151124 8.472240 7.719724 6.495228 45 H 5.339957 6.428697 6.725875 6.025078 4.851153 46 H 6.463412 7.450199 7.320497 6.160237 4.928944 47 H 6.816534 7.973390 8.115801 7.142582 5.826636 48 H 7.844929 8.947020 8.939312 7.825654 6.543507 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571962 5.508179 6.292224 7.062065 7.112969 33 H 3.039455 3.519046 3.894046 3.885992 3.446273 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757148 4.038901 4.997523 5.053977 4.097899 36 H 7.296654 8.317844 9.606330 10.030241 9.206811 37 H 8.305362 9.121403 10.489991 11.129280 10.478441 38 H 10.017181 10.603371 11.987681 12.810990 12.339051 39 H 8.138888 8.185051 9.473543 10.602767 10.574518 40 H 5.903065 6.145391 7.489174 8.493105 8.325136 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922261 4.980830 4.053179 45 H 3.461189 4.469658 5.690329 6.120460 5.429146 46 H 3.332307 3.678801 4.772519 5.478579 5.250836 47 H 4.011283 4.743903 5.668828 5.992901 5.429112 48 H 2.669413 3.205995 3.958343 4.274015 3.879758 31 32 33 34 35 31 C 0.000000 32 H 6.416060 0.000000 33 H 2.987650 4.161771 0.000000 34 H 4.435531 4.999066 4.917500 0.000000 35 H 2.822260 7.126005 4.727873 3.497593 0.000000 36 H 7.843301 8.811904 8.542827 5.245354 5.211421 37 H 9.099597 8.383385 9.217207 5.628651 6.805506 38 H 10.991831 9.103709 10.832836 7.004678 8.928709 39 H 9.428033 7.388059 9.449314 5.000134 8.073207 40 H 7.128114 6.501713 7.550412 2.758981 5.623685 41 H 3.366856 5.163957 4.095536 3.167664 4.521611 42 H 3.386798 7.822873 4.648124 6.929940 6.061527 43 H 2.135387 7.906582 3.970808 6.557121 4.570430 44 H 2.817157 5.159666 2.705665 3.630506 2.567503 45 H 4.112119 4.598775 3.800784 2.535807 3.068474 46 H 4.260274 7.381393 6.168691 2.655960 3.061226 47 H 4.435392 8.581583 6.759709 3.899527 2.514259 48 H 3.079926 7.835947 5.637737 3.749934 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727129 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794608 10.072382 7.344532 5.464490 42 H 11.094230 12.212376 13.882488 11.581780 9.514920 43 H 9.715159 11.120594 13.085365 11.535282 9.242373 44 H 5.988213 7.000914 8.947558 8.244577 6.076737 45 H 4.832402 5.444000 7.240892 6.600387 4.560028 46 H 5.819326 6.901126 8.477547 6.381346 4.040922 47 H 5.394068 7.007702 8.907851 7.553410 5.155216 48 H 6.714880 8.126435 9.937835 8.087022 5.700772 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977608 4.533253 0.000000 45 H 4.538869 7.175538 6.084900 1.772508 0.000000 46 H 3.518086 6.438945 6.085567 4.762005 4.407699 47 H 4.912422 6.912932 6.010026 4.911740 4.850897 48 H 3.563369 5.175716 4.578563 4.426069 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413192124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988656282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000018 0.000014 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000159 0.000001247 0.000000776 2 9 0.000000354 0.000001661 0.000001148 3 9 -0.000000999 0.000000007 -0.000000444 4 8 -0.000000270 -0.000000053 -0.000000288 5 7 0.000001170 -0.000000184 0.000000112 6 7 0.000001315 -0.000000853 -0.000000006 7 7 0.000001346 -0.000001040 0.000000165 8 7 -0.000000184 0.000000176 -0.000000094 9 7 -0.000000080 -0.000002928 -0.000001655 10 6 0.000001832 -0.000001386 -0.000000022 11 6 0.000001208 -0.000000382 0.000000233 12 6 0.000000936 0.000000218 0.000000323 13 6 -0.000000010 0.000000473 0.000000210 14 6 -0.000000491 0.000001027 0.000000438 15 6 -0.000001277 0.000001183 0.000000179 16 6 -0.000000410 0.000000918 0.000000299 17 6 0.000000144 0.000000689 0.000000454 18 6 -0.000000190 0.000000035 0.000000278 19 6 -0.000000121 -0.000002436 -0.000001552 20 6 -0.000000183 -0.000000515 -0.000000171 21 6 0.000000226 -0.000000734 -0.000000333 22 6 0.000000016 -0.000001159 -0.000000640 23 6 -0.000000176 -0.000001720 -0.000000955 24 6 -0.000000434 -0.000001641 -0.000001298 25 6 -0.000000486 -0.000000924 -0.000000756 26 6 -0.000000254 0.000000652 0.000000241 27 6 -0.000000593 0.000000325 -0.000000006 28 6 -0.000000630 0.000000516 0.000000089 29 6 -0.000000601 0.000001022 0.000000425 30 6 -0.000000175 0.000001409 0.000000762 31 6 0.000000096 0.000001028 0.000000734 32 1 0.000001728 -0.000001837 -0.000000333 33 1 0.000001372 0.000000140 0.000000742 34 1 -0.000000360 -0.000000213 -0.000000258 35 1 -0.000000143 0.000001456 0.000000716 36 1 0.000000278 0.000000794 0.000000534 37 1 0.000000628 -0.000000365 -0.000000008 38 1 0.000000542 -0.000001404 -0.000000603 39 1 -0.000000792 -0.000001911 -0.000001455 40 1 -0.000000773 -0.000000843 -0.000000854 41 1 -0.000000767 -0.000000166 -0.000000433 42 1 -0.000000593 0.000001164 0.000000403 43 1 0.000000070 0.000001877 0.000001127 44 1 0.000000906 0.000000768 0.000000833 45 1 0.000000908 0.000000121 0.000000480 46 1 -0.000001425 0.000000729 -0.000000146 47 1 -0.000001463 0.000001619 0.000000346 48 1 -0.000001352 0.000001440 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002928 RMS 0.000000897 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 0.000000072 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 40 19 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= -2.44D-10 DEPred=-6.28D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 0 Eigenvalues --- 0.00044 0.00195 0.00310 0.00461 0.00602 Eigenvalues --- 0.00763 0.00811 0.01018 0.01233 0.01526 Eigenvalues --- 0.01662 0.01718 0.01907 0.01918 0.01976 Eigenvalues --- 0.02069 0.02123 0.02137 0.02170 0.02174 Eigenvalues --- 0.02180 0.02213 0.02249 0.02267 0.02287 Eigenvalues --- 0.02340 0.02361 0.02477 0.02652 0.02693 Eigenvalues --- 0.02910 0.03181 0.03326 0.03842 0.04266 Eigenvalues --- 0.04670 0.04870 0.04975 0.05240 0.05438 Eigenvalues --- 0.05544 0.05653 0.05928 0.06622 0.07176 Eigenvalues --- 0.07267 0.07387 0.08253 0.08472 0.11183 Eigenvalues --- 0.11770 0.13070 0.13556 0.14140 0.14407 Eigenvalues --- 0.14546 0.15080 0.15442 0.15534 0.15642 Eigenvalues --- 0.15840 0.15946 0.16024 0.16149 0.16349 Eigenvalues --- 0.17320 0.17741 0.18733 0.19801 0.20705 Eigenvalues --- 0.20832 0.21035 0.21495 0.21852 0.22356 Eigenvalues --- 0.22556 0.22781 0.23374 0.24032 0.24403 Eigenvalues --- 0.24568 0.24757 0.25207 0.25528 0.27126 Eigenvalues --- 0.27529 0.28525 0.28685 0.29798 0.31066 Eigenvalues --- 0.31742 0.32131 0.32896 0.33435 0.33960 Eigenvalues --- 0.34196 0.34451 0.34629 0.34973 0.35266 Eigenvalues --- 0.35485 0.35512 0.35544 0.35596 0.35768 Eigenvalues --- 0.35852 0.36099 0.36458 0.36878 0.37211 Eigenvalues --- 0.37518 0.38073 0.38214 0.39288 0.40037 Eigenvalues --- 0.40736 0.41472 0.42660 0.43125 0.44050 Eigenvalues --- 0.45249 0.45456 0.46193 0.46706 0.47639 Eigenvalues --- 0.48035 0.48411 0.48967 0.49817 0.49971 Eigenvalues --- 0.51762 0.51922 0.53483 0.54433 0.57647 Eigenvalues --- 0.59855 0.66361 1.25994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-2.81910417D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.77512 0.16823 0.01069 0.04973 -0.00377 Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.218128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926214 6.673679 2 9 0 -2.014839 10.809365 2.836362 3 9 0 2.403551 9.481245 -0.007314 4 8 0 1.073326 8.394744 4.462042 5 7 0 1.118735 11.163824 5.087794 6 7 0 2.143249 10.900653 5.930126 7 7 0 2.713899 12.533218 4.472640 8 7 0 -0.509835 7.358284 6.485080 9 7 0 3.787401 4.284641 11.983384 10 6 0 3.070935 11.746342 5.522150 11 6 0 1.479636 12.132302 4.227402 12 6 0 -0.105592 10.394860 5.142200 13 6 0 -0.065296 9.168647 4.189077 14 6 0 -1.364273 8.316385 4.369066 15 6 0 -1.369603 7.100450 3.431414 16 6 0 -1.497269 7.857336 5.797623 17 6 0 -2.208363 7.236603 8.038616 18 6 0 -0.889754 7.008698 7.764417 19 6 0 2.997207 4.747623 11.271987 20 6 0 0.110845 6.432126 8.681620 21 6 0 -0.107471 6.402910 10.064234 22 6 0 0.833235 5.848480 10.917202 23 6 0 2.017872 5.319985 10.391905 24 6 0 2.251828 5.352206 9.013047 25 6 0 1.301835 5.905441 8.168710 26 6 0 0.057826 9.654021 2.747340 27 6 0 1.183259 9.331021 1.991459 28 6 0 1.306133 9.807532 0.696393 29 6 0 0.343026 10.607151 0.103591 30 6 0 -0.785396 10.935824 0.846443 31 6 0 -0.906456 10.458287 2.140036 32 1 0 4.037463 11.801956 6.002446 33 1 0 0.820427 12.508999 3.458603 34 1 0 0.916342 7.957464 5.317648 35 1 0 -2.220435 8.952045 4.132476 36 1 0 -2.756613 7.023014 8.943953 37 1 0 -1.010507 6.831436 10.484950 38 1 0 0.658967 5.831220 11.986859 39 1 0 3.171030 4.943563 8.609188 40 1 0 1.477122 5.927156 7.099631 41 1 0 1.959030 8.713501 2.423636 42 1 0 0.474317 10.962687 -0.911101 43 1 0 -1.570796 11.558108 0.434480 44 1 0 -0.944897 11.045778 4.894980 45 1 0 -0.214875 10.059245 6.173891 46 1 0 -0.487688 6.482565 3.612506 47 1 0 -2.263813 6.495537 3.598430 48 1 0 -1.361992 7.422315 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898224 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651722 4.243819 4.788019 0.000000 5 N 5.467731 3.874775 5.517422 2.839266 0.000000 6 N 5.980964 5.183572 6.110292 3.095091 1.352188 7 N 7.656855 5.292451 5.429626 4.451804 2.190480 8 N 2.553376 5.242914 7.426033 2.770079 4.368843 9 N 9.349630 12.645396 13.141407 8.990536 10.099213 10 C 7.258081 5.827220 6.012574 4.043201 2.083045 11 C 6.608467 3.987044 5.080801 3.766893 1.344795 12 C 4.095308 3.022239 5.800688 2.419283 1.446804 13 C 4.035225 2.884877 4.878793 1.403530 2.488042 14 C 2.848382 2.997894 5.891188 2.440630 3.845752 15 C 3.718421 3.811361 5.632915 2.950473 5.044446 16 C 1.733991 4.213244 7.179887 2.946276 4.275535 17 C 1.718386 6.313916 9.541759 4.990257 5.932959 18 C 2.539957 6.324288 8.795405 4.084175 5.335111 19 C 8.192656 11.533651 12.246724 7.961040 9.107169 20 C 3.986522 7.605643 9.489532 4.752166 6.026641 21 C 4.705037 8.677387 10.826701 6.061868 6.995344 22 C 6.079277 9.900601 11.619291 6.943357 7.894073 23 C 6.761464 10.172625 11.207524 6.746079 7.943079 24 C 6.292605 9.280974 9.921638 5.599781 7.103972 25 C 4.975588 7.967605 8.991525 4.470820 6.097226 26 C 5.263410 2.374592 3.622208 2.357376 2.980395 27 C 6.428861 3.623147 2.346652 2.644329 3.598697 28 C 7.598821 4.075781 1.343872 4.028682 4.599897 29 C 7.840697 3.615032 2.350686 4.942082 5.074829 30 C 6.919824 2.342499 3.607504 4.794214 4.654757 31 C 5.595999 1.355226 4.064710 3.683675 3.645334 32 H 8.055223 6.902151 6.646246 4.771587 3.124543 33 H 6.773032 3.363729 4.866843 4.242398 2.133716 34 H 4.137110 4.783508 5.734887 0.973612 3.220953 35 H 2.847017 2.274164 6.228897 3.356793 4.117603 36 H 2.454662 7.224220 10.620517 6.052901 6.858177 37 H 4.432946 8.679487 11.347461 6.562142 7.241032 38 H 6.778579 10.754663 12.658058 7.960290 8.731847 39 H 7.115231 9.727611 9.768506 5.788768 7.436651 40 H 4.914425 7.362420 7.999906 3.634408 5.621266 41 H 6.572392 4.511610 2.587769 2.245256 3.715900 42 H 8.874969 4.501431 2.594888 5.985299 6.036760 43 H 7.357878 2.554766 4.505993 5.763637 5.389098 44 H 4.133579 2.332076 6.139410 3.359858 2.075979 45 H 3.537310 3.865444 6.737769 2.713016 2.044069 46 H 4.210339 4.653578 5.518555 2.610537 5.164422 47 H 3.469061 4.387693 6.610608 3.935646 5.954221 48 H 4.613149 3.478455 4.914711 3.343571 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261675 0.000000 8 N 4.460405 6.420461 0.000000 9 N 9.116840 11.207261 7.625278 0.000000 10 C 1.319937 1.359456 5.744928 9.896355 0.000000 11 C 2.203772 1.320711 5.643257 11.272391 2.087479 12 C 2.435968 3.601446 3.344778 9.964536 3.472922 13 C 3.302843 4.373176 2.957475 9.972362 4.272884 14 C 4.627965 5.867187 2.474983 10.038553 5.724096 15 C 5.746759 6.875617 3.182854 10.375917 6.758244 16 C 4.746863 6.430660 1.302565 8.885692 6.005725 17 C 6.066920 8.062194 2.305055 7.760442 7.385210 18 C 5.264128 7.371731 1.379583 6.862649 6.569633 19 C 8.192954 10.340545 6.483006 1.159675 9.058042 20 C 5.627532 7.855872 2.463290 5.387987 6.854581 21 C 6.510475 8.763945 3.726255 4.831173 7.699679 22 C 7.218831 9.473912 4.871042 3.508480 8.300522 23 C 7.146121 9.356970 5.080083 2.595376 8.131514 24 C 6.348343 8.508569 4.247557 3.510069 7.330912 25 C 5.538175 7.718956 2.868363 4.832884 6.652076 26 C 4.004149 4.280321 4.423048 11.315674 4.599587 27 C 4.347232 4.330494 5.191425 11.492870 4.675775 28 C 5.411806 4.865307 6.542588 12.808403 5.491944 29 C 6.105364 5.330981 7.211513 13.891268 6.172522 30 C 5.867030 5.286401 6.683484 13.754278 6.114775 31 C 4.884790 4.780517 5.352265 12.531468 5.377492 32 H 2.098957 2.151017 6.376290 9.609588 1.080719 33 H 3.231882 2.148044 6.120378 12.211260 3.147167 34 H 3.246967 4.988263 1.938013 8.134165 4.363449 35 H 5.105914 6.106403 3.316772 10.932315 6.143117 36 H 6.937426 8.959994 3.347607 7.717574 8.244930 37 H 6.873945 9.084568 4.065365 5.634837 8.089737 38 H 8.036557 10.276332 5.828172 3.489845 9.088383 39 H 6.612158 8.655800 4.887891 3.492748 7.471119 40 H 5.152392 7.216007 2.524639 5.646794 6.236314 41 H 4.136792 4.399827 4.942392 10.693294 4.476075 42 H 7.042129 6.038788 8.286361 14.894313 6.981638 43 H 6.665472 5.967930 7.441366 14.662564 6.889521 44 H 3.260251 3.972107 4.039221 10.879021 4.124444 45 H 2.515579 4.194343 2.734782 9.116714 3.750681 46 H 5.640274 6.899303 3.003174 9.652919 6.634598 47 H 6.653123 7.873719 3.486190 10.574152 7.728596 48 H 6.077388 6.861586 4.185589 11.333104 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342385 1.553598 0.000000 14 C 4.761209 2.549916 1.563997 0.000000 15 C 5.837062 3.921435 2.559826 1.535486 0.000000 16 C 5.440854 2.967385 2.521409 1.506383 2.487594 17 C 7.217656 4.773412 4.810871 3.917144 4.684908 18 C 6.661516 4.353967 4.257718 3.669281 4.360457 19 C 10.318075 8.893421 8.893367 8.911166 9.277898 20 C 7.362449 5.317669 5.263318 4.931990 5.495730 21 C 8.331473 6.337357 6.493731 6.138068 6.787771 22 C 9.200960 7.409563 7.556357 7.334690 7.902971 23 C 9.203176 7.604135 7.591236 7.529403 7.943140 24 C 8.334769 6.780063 6.573048 6.590076 6.879370 25 C 7.371520 5.594238 5.324944 5.230495 5.568356 26 C 3.217764 2.512150 1.526222 2.538037 3.004370 27 C 3.596451 3.566519 2.532741 3.629383 3.683208 28 C 4.231157 4.701396 3.806289 4.779447 4.687024 29 C 4.541343 5.062994 4.350543 5.133884 5.128788 30 C 4.241795 4.382728 3.848982 4.427802 4.661917 31 C 3.585089 3.107795 2.563063 3.125046 3.627290 32 H 3.130876 4.459243 5.201467 6.632939 7.612537 33 H 1.080514 2.856850 3.532145 4.814547 5.835184 34 H 4.351460 2.648779 1.924642 2.495964 3.085109 35 H 4.879915 2.752057 2.166735 1.092269 2.154949 36 H 8.142265 5.731543 5.869904 4.953889 5.684882 37 H 8.570699 6.485510 6.781887 6.303511 7.067792 38 H 10.029272 8.262005 8.512836 8.264400 8.883787 39 H 8.587132 7.243818 6.918275 7.065659 7.216568 40 H 6.837656 5.128051 4.621433 4.608463 4.789183 41 H 3.895072 3.805288 2.724305 3.871271 3.833712 42 H 5.364968 6.107469 5.433377 6.185749 6.097078 43 H 4.901133 5.065826 4.698198 5.102195 5.375204 44 H 2.739445 1.090525 2.189890 2.811058 4.229423 45 H 3.310249 1.090398 2.180602 2.759723 4.196314 46 H 6.013983 4.218058 2.779547 2.168797 1.091948 47 H 6.795744 4.716552 3.511105 2.172220 1.092441 48 H 5.800301 4.242885 2.824218 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596483 2.537590 1.474753 4.228314 0.000000 21 C 4.717081 3.035114 2.503618 3.719901 1.400048 22 C 5.973009 4.411855 3.775560 2.453677 2.420809 23 C 6.316786 5.203120 4.267286 1.435702 2.792612 24 C 5.538082 4.939005 3.764648 2.454368 2.420719 25 C 4.155349 3.756382 2.486703 3.720908 1.399619 26 C 3.866604 6.243167 5.750365 10.265588 6.752711 27 C 4.883018 7.242775 6.558781 10.508384 7.369662 28 C 6.138801 8.536369 7.912797 11.845067 8.751339 29 C 6.585604 8.990818 8.553179 12.888437 9.542921 30 C 5.873503 8.211968 7.955600 12.700153 9.081660 31 C 4.526804 6.845981 6.598000 11.456125 7.748368 32 H 6.799649 7.999924 7.096290 8.866443 7.171567 33 H 5.699184 7.612374 7.191527 11.226143 8.044364 34 H 2.462908 4.205602 3.185720 7.077233 3.780448 35 H 2.119923 4.266242 4.328776 9.791505 5.699085 36 H 3.490191 1.079738 2.208319 6.610868 2.939435 37 H 4.822907 2.753828 2.728974 4.585136 2.160758 38 H 6.860112 5.077923 4.649087 2.674432 3.403840 39 H 6.179643 5.875496 4.633399 2.675650 3.403792 40 H 3.777277 4.022331 2.685848 4.594618 2.150442 41 H 4.905386 7.146775 6.288550 9.751888 6.912513 42 H 7.650970 10.058723 9.631165 13.907539 10.615008 43 H 6.516474 8.769538 8.653839 13.590472 9.854894 44 H 3.359470 5.097902 4.953254 9.791484 6.061272 45 H 2.575755 3.926640 3.505862 8.032520 4.421628 46 H 2.772000 4.808299 4.204383 8.591982 5.104577 47 H 2.697876 4.501944 4.416652 9.466626 5.610868 48 H 3.440264 5.717008 5.413284 10.251240 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008370 9.045996 9.003612 7.910647 6.707508 27 C 8.683865 9.587465 9.346255 8.140976 7.064494 28 C 10.067084 10.970992 10.707362 9.482141 8.429819 29 C 10.820952 11.824528 11.687970 10.518383 9.384644 30 C 10.294395 11.398299 11.424176 10.348668 9.125616 31 C 8.937414 10.065560 10.151216 9.126067 7.870824 32 H 7.926431 8.358575 8.084680 7.338358 6.851660 33 H 9.043212 9.999669 10.059148 9.171719 8.125505 34 H 5.098520 5.984123 5.823894 4.714537 3.533830 35 H 6.793266 8.061608 8.386630 7.535247 6.162740 36 H 2.942364 4.261484 5.271866 5.280232 4.280300 37 H 1.084486 2.133642 3.385885 3.872654 3.401376 38 H 2.147264 1.083897 2.156817 3.407377 3.872603 39 H 3.872392 3.407505 2.156281 1.083985 2.147818 40 H 3.395018 3.872290 3.391185 2.142871 1.083571 41 H 8.245484 9.034181 8.660989 7.402998 6.428295 42 H 11.899077 12.891575 12.727160 11.538013 10.426096 43 H 11.020416 12.176481 12.285888 11.256886 10.001148 44 H 6.998478 8.151124 8.472242 7.719734 6.495242 45 H 5.339952 6.428692 6.725875 6.025085 4.851165 46 H 6.463412 7.450200 7.320496 6.160235 4.928940 47 H 6.816524 7.973381 8.115790 7.142568 5.826621 48 H 7.844925 8.947018 8.939310 7.825653 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824749 2.428693 1.385056 0.000000 30 C 2.442837 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571970 5.508177 6.292225 7.062076 7.112983 33 H 3.039466 3.519049 3.894052 3.886007 3.446293 34 H 3.197161 3.608523 4.993064 5.876728 5.635443 35 H 2.757144 4.038899 4.997519 5.053971 4.097893 36 H 7.296662 8.317852 9.606336 10.030245 9.206815 37 H 8.305355 9.121398 10.489986 11.129272 10.478430 38 H 10.017180 10.603372 11.987681 12.810987 12.339045 39 H 8.138902 8.185069 9.473562 10.602784 10.574532 40 H 5.903081 6.145410 7.489193 8.493121 8.325149 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907718 3.404378 2.147170 1.083163 2.162535 43 H 3.409880 3.868970 3.377845 2.162527 1.083423 44 H 2.748600 3.987465 4.922248 4.980819 4.053170 45 H 3.461188 4.469656 5.690326 6.120458 5.429143 46 H 3.332302 3.678798 4.772517 5.478575 5.250833 47 H 4.011283 4.743905 5.668831 5.992903 5.429116 48 H 2.669413 3.205999 3.958348 4.274017 3.879760 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987669 4.161774 0.000000 34 H 4.435530 4.999046 4.917491 0.000000 35 H 2.822255 7.126013 4.727882 3.497598 0.000000 36 H 7.843307 8.811936 8.542851 5.245367 5.211426 37 H 9.099586 8.383371 9.217189 5.628649 6.805500 38 H 10.991825 9.103687 10.832818 7.004679 8.928709 39 H 9.428044 7.388056 9.449322 5.000146 8.073213 40 H 7.128126 6.501726 7.550430 2.759001 5.623690 41 H 3.366856 5.163944 4.095531 3.167665 4.521610 42 H 3.386797 7.822884 4.648138 6.929940 6.061521 43 H 2.135387 7.906597 3.970827 6.557121 4.570424 44 H 2.817151 5.159670 2.705654 3.630502 2.567514 45 H 4.112117 4.598784 3.800780 2.535801 3.068475 46 H 4.260270 7.381377 6.168692 2.655962 3.061227 47 H 4.435394 8.581576 6.759720 3.899529 2.514263 48 H 3.079927 7.835947 5.637750 3.749939 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336719 0.000000 38 H 4.727138 2.458314 0.000000 39 H 6.290718 4.956591 4.301982 0.000000 40 H 4.746255 4.297255 4.956166 2.472962 0.000000 41 H 8.222504 8.794606 10.072385 7.344552 5.464512 42 H 11.094234 12.212367 13.882486 11.581797 9.514937 43 H 9.715163 11.120580 13.085357 11.535293 9.242385 44 H 5.988249 7.000910 8.947555 8.244588 6.076756 45 H 4.832429 5.443988 7.240883 6.600397 4.560046 46 H 5.819315 6.901125 8.477550 6.381346 4.040915 47 H 5.394043 7.007692 8.907844 7.553399 5.155197 48 H 6.714867 8.126429 9.937834 8.087024 5.700770 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469883 5.977596 4.533244 0.000000 45 H 4.538866 7.175536 6.084896 1.772510 0.000000 46 H 3.518084 6.438942 6.085566 4.762005 4.407694 47 H 4.912424 6.912934 6.010032 4.911749 4.850893 48 H 3.563375 5.175718 4.578567 4.426073 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408383491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4983848009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000012 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000074 0.000000912 0.000001277 2 9 0.000000335 0.000001254 0.000001124 3 9 -0.000001205 0.000000158 -0.000000181 4 8 -0.000000756 -0.000000839 0.000000215 5 7 0.000001355 -0.000001139 0.000001089 6 7 0.000000433 -0.000001325 0.000001053 7 7 0.000002642 -0.000000124 -0.000001303 8 7 -0.000000232 -0.000000151 -0.000000443 9 7 -0.000000633 -0.000002591 -0.000002085 10 6 -0.000000782 -0.000001238 -0.000001152 11 6 0.000003267 0.000000674 0.000001183 12 6 -0.000000120 -0.000000750 0.000000683 13 6 0.000001038 0.000000730 0.000000795 14 6 0.000000322 0.000001195 0.000000695 15 6 -0.000000866 0.000000451 -0.000000148 16 6 0.000000177 0.000000562 0.000000964 17 6 0.000000549 0.000001126 0.000000167 18 6 -0.000000889 0.000000485 0.000000601 19 6 -0.000001086 -0.000002211 -0.000001680 20 6 0.000000124 -0.000000392 -0.000001033 21 6 0.000000210 -0.000001065 -0.000000142 22 6 0.000000687 -0.000001710 -0.000000723 23 6 0.000000806 -0.000001942 -0.000000331 24 6 -0.000000709 -0.000001238 -0.000001127 25 6 -0.000000061 -0.000000940 -0.000000938 26 6 -0.000000058 0.000000595 0.000001054 27 6 -0.000000224 0.000000010 -0.000000373 28 6 -0.000000517 0.000000104 -0.000000315 29 6 -0.000000478 0.000001410 0.000000402 30 6 -0.000000170 0.000001520 0.000000391 31 6 -0.000000332 0.000001876 0.000000696 32 1 0.000001608 -0.000001914 -0.000000496 33 1 0.000001066 0.000000280 0.000000446 34 1 -0.000000391 -0.000000058 -0.000000898 35 1 -0.000000520 0.000001587 0.000000733 36 1 0.000000268 0.000000985 0.000000403 37 1 0.000000486 -0.000000338 0.000000247 38 1 0.000000345 -0.000001243 -0.000000623 39 1 -0.000000906 -0.000002008 -0.000001747 40 1 -0.000000783 -0.000000925 -0.000000669 41 1 -0.000000909 -0.000000151 -0.000000509 42 1 -0.000000588 0.000001116 0.000000356 43 1 0.000000069 0.000001762 0.000001037 44 1 0.000001390 0.000000799 0.000001240 45 1 0.000001137 0.000000546 -0.000000153 46 1 -0.000001927 0.000001134 -0.000000049 47 1 -0.000001651 0.000001516 0.000000272 48 1 -0.000001444 0.000001503 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001025 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 0.000001903 RMS 0.000000344 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 19 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= 1.46D-11 DEPred=-7.22D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 0 Eigenvalues --- 0.00212 0.00335 0.00414 0.00568 0.00724 Eigenvalues --- 0.00797 0.00888 0.01104 0.01514 0.01548 Eigenvalues --- 0.01753 0.01782 0.01908 0.01930 0.01950 Eigenvalues --- 0.02053 0.02120 0.02149 0.02160 0.02190 Eigenvalues --- 0.02193 0.02251 0.02251 0.02269 0.02342 Eigenvalues --- 0.02363 0.02391 0.02497 0.02621 0.02768 Eigenvalues --- 0.02888 0.03527 0.03881 0.04502 0.04515 Eigenvalues --- 0.04530 0.04920 0.05165 0.05442 0.05488 Eigenvalues --- 0.05600 0.05676 0.06223 0.06821 0.07371 Eigenvalues --- 0.07510 0.08311 0.08552 0.08668 0.11338 Eigenvalues --- 0.12357 0.13395 0.14051 0.14539 0.14576 Eigenvalues --- 0.14887 0.15194 0.15448 0.15589 0.15713 Eigenvalues --- 0.15857 0.15935 0.16015 0.16084 0.16778 Eigenvalues --- 0.17708 0.17838 0.19292 0.19325 0.20388 Eigenvalues --- 0.20723 0.21498 0.21817 0.22087 0.22382 Eigenvalues --- 0.22627 0.22877 0.23463 0.24092 0.24707 Eigenvalues --- 0.24785 0.24904 0.25401 0.25812 0.27162 Eigenvalues --- 0.27947 0.29208 0.29716 0.30360 0.31036 Eigenvalues --- 0.31534 0.32279 0.33020 0.33727 0.34085 Eigenvalues --- 0.34290 0.34488 0.34544 0.35019 0.35195 Eigenvalues --- 0.35432 0.35487 0.35553 0.35609 0.35736 Eigenvalues --- 0.35811 0.36344 0.36572 0.36834 0.36938 Eigenvalues --- 0.37236 0.37889 0.38227 0.39077 0.39615 Eigenvalues --- 0.40400 0.40773 0.42093 0.43241 0.44236 Eigenvalues --- 0.44818 0.45239 0.45929 0.46551 0.47225 Eigenvalues --- 0.47897 0.48498 0.48658 0.49182 0.49683 Eigenvalues --- 0.50869 0.51397 0.52606 0.54151 0.57670 Eigenvalues --- 0.60605 0.66576 1.22715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-6.20645839D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04806 0.71643 0.17447 0.01453 0.04651 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.615047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926227 6.673688 2 9 0 -2.014835 10.809365 2.836360 3 9 0 2.403554 9.481227 -0.007311 4 8 0 1.073323 8.394739 4.462048 5 7 0 1.118728 11.163830 5.087795 6 7 0 2.143237 10.900669 5.930136 7 7 0 2.713898 12.533214 4.472627 8 7 0 -0.509837 7.358280 6.485080 9 7 0 3.787396 4.284629 11.983382 10 6 0 3.070925 11.746351 5.522151 11 6 0 1.479636 12.132297 4.227393 12 6 0 -0.105595 10.394859 5.142202 13 6 0 -0.065295 9.168646 4.189081 14 6 0 -1.364275 8.316387 4.369068 15 6 0 -1.369613 7.100454 3.431411 16 6 0 -1.497270 7.857336 5.797625 17 6 0 -2.208357 7.236622 8.038625 18 6 0 -0.889752 7.008705 7.764421 19 6 0 2.997207 4.747615 11.271982 20 6 0 0.110849 6.432130 8.681620 21 6 0 -0.107477 6.402886 10.064231 22 6 0 0.833231 5.848455 10.917197 23 6 0 2.017878 5.319983 10.391900 24 6 0 2.251842 5.352229 9.013044 25 6 0 1.301849 5.905467 8.168709 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183260 9.331011 1.991462 28 6 0 1.306137 9.807520 0.696395 29 6 0 0.343035 10.607145 0.103592 30 6 0 -0.785387 10.935821 0.846442 31 6 0 -0.906450 10.458288 2.140037 32 1 0 4.037451 11.801970 6.002450 33 1 0 0.820428 12.508986 3.458587 34 1 0 0.916331 7.957453 5.317649 35 1 0 -2.220436 8.952050 4.132481 36 1 0 -2.756605 7.023045 8.943965 37 1 0 -1.010520 6.831393 10.484950 38 1 0 0.658954 5.831177 11.986852 39 1 0 3.171050 4.943601 8.609183 40 1 0 1.477143 5.927198 7.099632 41 1 0 1.959027 8.713487 2.423638 42 1 0 0.474328 10.962678 -0.911101 43 1 0 -1.570786 11.558106 0.434476 44 1 0 -0.944904 11.045774 4.894987 45 1 0 -0.214872 10.059246 6.173894 46 1 0 -0.487705 6.482562 3.612505 47 1 0 -2.263830 6.495549 3.598423 48 1 0 -1.361997 7.422324 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651716 4.243819 4.788020 0.000000 5 N 5.467721 3.874768 5.517430 2.839275 0.000000 6 N 5.980952 5.183566 6.110308 3.095107 1.352187 7 N 7.656848 5.292442 5.429621 4.451805 2.190482 8 N 2.553376 5.242916 7.426027 2.770073 4.368848 9 N 9.349628 12.645397 13.141399 8.990532 10.099223 10 C 7.258069 5.827210 6.012580 4.043208 2.083043 11 C 6.608460 3.987035 5.080798 3.766894 1.344796 12 C 4.095297 3.022237 5.800692 2.419285 1.446805 13 C 4.035222 2.884877 4.878793 1.403529 2.488043 14 C 2.848383 2.997893 5.891186 2.440629 3.845752 15 C 3.718427 3.811353 5.632910 2.950479 5.044450 16 C 1.733991 4.213246 7.179884 2.946272 4.275536 17 C 1.718385 6.313914 9.541753 4.990247 5.932946 18 C 2.539957 6.324288 8.795398 4.084167 5.335108 19 C 8.192654 11.533651 12.246712 7.961034 9.107176 20 C 3.986522 7.605642 9.489521 4.752156 6.026639 21 C 4.705035 8.677396 10.826699 6.061867 6.995361 22 C 6.079276 9.900608 11.619287 6.943354 7.894089 23 C 6.761465 10.172624 11.207510 6.746070 7.943082 24 C 6.292606 9.280964 9.921614 5.599763 7.103958 25 C 4.975589 7.967594 8.991502 4.470799 6.097208 26 C 5.263409 2.374592 3.622209 2.357376 2.980394 27 C 6.428859 3.623147 2.346651 2.644331 3.598704 28 C 7.598821 4.075782 1.343872 4.028684 4.599902 29 C 7.840699 3.615033 2.350686 4.942084 5.074828 30 C 6.919827 2.342499 3.607504 4.794216 4.654752 31 C 5.596001 1.355226 4.064711 3.683676 3.645328 32 H 8.055211 6.902141 6.646254 4.771594 3.124541 33 H 6.773025 3.363717 4.866832 4.242394 2.133717 34 H 4.137099 4.783506 5.734886 0.973612 3.220970 35 H 2.847016 2.274164 6.228899 3.356793 4.117598 36 H 2.454659 7.224216 10.620510 6.052890 6.858159 37 H 4.432946 8.679507 11.347469 6.562150 7.241063 38 H 6.778576 10.754674 12.658058 7.960291 8.731870 39 H 7.115231 9.727593 9.768473 5.788743 7.436628 40 H 4.914429 7.362402 7.999875 3.634375 5.621233 41 H 6.572388 4.511610 2.587768 2.245258 3.715914 42 H 8.874972 4.501433 2.594888 5.985301 6.036760 43 H 7.357882 2.554768 4.505993 5.763639 5.389093 44 H 4.133562 2.332078 6.139421 3.359860 2.075979 45 H 3.537303 3.865447 6.737770 2.713014 2.044066 46 H 4.210340 4.653574 5.518554 2.610547 5.164434 47 H 3.469072 4.387681 6.610602 3.935653 5.954223 48 H 4.613157 3.478445 4.914703 3.343574 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460413 6.420465 0.000000 9 N 9.116854 11.207274 7.625278 0.000000 10 C 1.319937 1.359456 5.744933 9.896369 0.000000 11 C 2.203772 1.320711 5.643261 11.272401 2.087475 12 C 2.435966 3.601449 3.344779 9.964539 3.472920 13 C 3.302847 4.373172 2.957474 9.972361 4.272882 14 C 4.627969 5.867184 2.474983 10.038554 5.724094 15 C 5.746771 6.875614 3.182858 10.375925 6.758249 16 C 4.746865 6.430660 1.302565 8.885692 6.005725 17 C 6.066905 8.062184 2.305054 7.760440 7.385195 18 C 5.264124 7.371729 1.379584 6.862648 6.569629 19 C 8.192964 10.340554 6.483006 1.159674 9.058052 20 C 5.627531 7.855871 2.463289 5.387986 6.854578 21 C 6.510492 8.763967 3.726258 4.831168 7.699698 22 C 7.218848 9.473932 4.871044 3.508475 8.300541 23 C 7.146126 9.356973 5.080083 2.595374 8.131517 24 C 6.348331 8.508550 4.247554 3.510072 7.330896 25 C 5.538157 7.718933 2.868358 4.832886 6.652054 26 C 4.004152 4.280312 4.423046 11.315672 4.599582 27 C 4.347245 4.330489 5.191420 11.492865 4.675780 28 C 5.411817 4.865299 6.542584 12.808398 5.491946 29 C 6.105367 5.330966 7.211512 13.891265 6.172517 30 C 5.867029 5.286386 6.683484 13.754277 6.114765 31 C 4.884787 4.780504 5.352266 12.531468 5.377482 32 H 2.098956 2.151016 6.376295 9.609604 1.080719 33 H 3.231882 2.148044 6.120378 12.211268 3.147164 34 H 3.246992 4.988276 1.938004 8.134165 4.363467 35 H 5.105910 6.106397 3.316771 10.932315 6.143110 36 H 6.937405 8.959979 3.347606 7.717572 8.244910 37 H 6.873974 9.084607 4.065373 5.634829 8.089770 38 H 8.036582 10.276365 5.828174 3.489838 9.088413 39 H 6.612137 8.655767 4.887885 3.492756 7.471091 40 H 5.152361 7.215966 2.524631 5.646797 6.236275 41 H 4.136814 4.399830 4.942386 10.693288 4.476088 42 H 7.042133 6.038773 8.286359 14.894309 6.981632 43 H 6.665469 5.967915 7.441368 14.662565 6.889510 44 H 3.260246 3.972114 4.039219 10.879020 4.124442 45 H 2.515570 4.194344 2.734787 9.116716 3.750674 46 H 5.640297 6.899309 3.003175 9.652926 6.634612 47 H 6.653136 7.873716 3.486199 10.574169 7.728600 48 H 6.077395 6.861576 4.185592 11.333110 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837059 3.921435 2.559829 1.535487 0.000000 16 C 5.440854 2.967383 2.521408 1.506384 2.487597 17 C 7.217646 4.773398 4.810865 3.917143 4.684917 18 C 6.661513 4.353961 4.257714 3.669281 4.360465 19 C 10.318081 8.893422 8.893364 8.911166 9.277905 20 C 7.362447 5.317664 5.263312 4.931989 5.495736 21 C 8.331492 6.337368 6.493736 6.138071 6.787775 22 C 9.200978 7.409572 7.556359 7.334693 7.902975 23 C 9.203178 7.604133 7.591231 7.529403 7.943147 24 C 8.334752 6.780048 6.573034 6.590072 6.879379 25 C 7.371499 5.594219 5.324928 5.230490 5.568366 26 C 3.217755 2.512151 1.526222 2.538037 3.004369 27 C 3.596447 3.566523 2.532742 3.629382 3.683205 28 C 4.231152 4.701400 3.806290 4.779446 4.687020 29 C 4.541331 5.062996 4.350544 5.133884 5.128784 30 C 4.241782 4.382728 3.848984 4.427803 4.661912 31 C 3.585076 3.107795 2.563064 3.125048 3.627287 32 H 3.130872 4.459240 5.201464 6.632938 7.612544 33 H 1.080514 2.856853 3.532138 4.814539 5.835172 34 H 4.351470 2.648785 1.924641 2.495958 3.085107 35 H 4.879909 2.752051 2.166737 1.092269 2.154949 36 H 8.142251 5.731526 5.869896 4.953888 5.684892 37 H 8.570735 6.485533 6.781900 6.303520 7.067797 38 H 10.029299 8.262020 8.512842 8.264403 8.883790 39 H 8.587102 7.243796 6.918254 7.065652 7.216575 40 H 6.837618 5.128020 4.621408 4.608456 4.789196 41 H 3.895076 3.805295 2.724305 3.871269 3.833709 42 H 5.364958 6.107471 5.433378 6.185750 6.097073 43 H 4.901121 5.065827 4.698199 5.102196 5.375198 44 H 2.739454 1.090525 2.189892 2.811053 4.229419 45 H 3.310252 1.090397 2.180602 2.759725 4.196318 46 H 6.013986 4.218063 2.779553 2.168796 1.091947 47 H 6.795739 4.716551 3.511108 2.172221 1.092441 48 H 5.800290 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775559 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750362 10.265584 6.752705 27 C 4.883016 7.242770 6.558776 10.508376 7.369653 28 C 6.138800 8.536365 7.912792 11.845058 8.751331 29 C 6.585605 8.990816 8.553177 12.888431 9.542915 30 C 5.873505 8.211967 7.955599 12.700150 9.081657 31 C 4.526806 6.845979 6.597999 11.456123 7.748364 32 H 6.799649 7.999907 7.096284 8.866454 7.171564 33 H 5.699181 7.612365 7.191523 11.226147 8.044361 34 H 2.462899 4.205589 3.185710 7.077230 3.780438 35 H 2.119923 4.266239 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822914 2.753821 2.728975 4.585131 2.160759 38 H 6.860113 5.077918 4.649085 2.674429 3.403840 39 H 6.179637 5.875500 4.633399 2.675656 3.403791 40 H 3.777273 4.022339 2.685850 4.594618 2.150442 41 H 4.905382 7.146768 6.288543 9.751879 6.912502 42 H 7.650971 10.058722 9.631162 13.907532 10.615002 43 H 6.516477 8.769538 8.653840 13.590470 9.854893 44 H 3.359465 5.097883 4.953243 9.791482 6.061264 45 H 2.575758 3.926628 3.505858 8.032520 4.421624 46 H 2.771999 4.808304 4.204387 8.591987 5.104580 47 H 2.697882 4.501962 4.416668 9.466641 5.610884 48 H 3.440267 5.717017 5.413291 10.251245 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008373 9.045998 9.003605 7.910631 6.707491 27 C 8.683866 9.587464 9.346245 8.140957 7.064474 28 C 10.067085 10.970991 10.707352 9.482121 8.429799 29 C 10.820956 11.824529 11.687963 10.518366 9.384626 30 C 10.294402 11.398304 11.424172 10.348654 9.125602 31 C 8.937421 10.065565 10.151213 9.126054 7.870810 32 H 7.926449 8.358595 8.084683 7.338340 6.851638 33 H 9.043230 9.999685 10.059149 9.171701 8.125483 34 H 5.098520 5.984122 5.823889 4.714523 3.533810 35 H 6.793268 8.061610 8.386629 7.535242 6.162734 36 H 2.942358 4.261481 5.271871 5.280240 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245482 9.034178 8.660978 7.402976 6.428273 42 H 11.899081 12.891576 12.727152 11.537995 10.426079 43 H 11.020424 12.176488 12.285886 11.256874 10.001136 44 H 6.998485 8.151129 8.472238 7.719717 6.495222 45 H 5.339965 6.428702 6.725873 6.025069 4.851145 46 H 6.463412 7.450201 7.320501 6.160243 4.928949 47 H 6.816533 7.973392 8.115807 7.142590 5.826644 48 H 7.844929 8.947022 8.939315 7.825657 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571965 5.508182 6.292228 7.062070 7.112974 33 H 3.039450 3.519038 3.894039 3.885987 3.446272 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757147 4.038901 4.997523 5.053976 4.097898 36 H 7.296656 8.317845 9.606331 10.030242 9.206813 37 H 8.305369 9.121409 10.489998 11.129287 10.478447 38 H 10.017185 10.603375 11.987684 12.810993 12.339054 39 H 8.138878 8.185041 9.473533 10.602758 10.574509 40 H 5.903055 6.145381 7.489165 8.493096 8.325127 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987475 4.922259 4.980828 4.053178 45 H 3.461188 4.469658 5.690328 6.120459 5.429145 46 H 3.332304 3.678800 4.772516 5.478575 5.250832 47 H 4.011281 4.743901 5.668825 5.992896 5.429107 48 H 2.669409 3.205992 3.958340 4.274009 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987649 4.161772 0.000000 34 H 4.435530 4.999064 4.917495 0.000000 35 H 2.822259 7.126006 4.727872 3.497592 0.000000 36 H 7.843304 8.811914 8.542838 5.245355 5.211422 37 H 9.099603 8.383404 9.217224 5.628656 6.805508 38 H 10.991834 9.103718 10.832844 7.004681 8.928711 39 H 9.428023 7.388026 9.449291 5.000126 8.073205 40 H 7.128105 6.501686 7.550392 2.758969 5.623683 41 H 3.366856 5.163958 4.095527 3.167665 4.521611 42 H 3.386798 7.822879 4.648120 6.929940 6.061526 43 H 2.135387 7.906587 3.970809 6.557120 4.570428 44 H 2.817156 5.159667 2.705666 3.630505 2.567504 45 H 4.112118 4.598775 3.800784 2.535805 3.068474 46 H 4.260270 7.381394 6.168686 2.655963 3.061226 47 H 4.435388 8.581584 6.759706 3.899529 2.514259 48 H 3.079921 7.835948 5.637730 3.749935 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727129 2.458310 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794614 10.072386 7.344522 5.464479 42 H 11.094231 12.212382 13.882492 11.581770 9.514911 43 H 9.715161 11.120600 13.085368 11.535273 9.242364 44 H 5.988225 7.000929 8.947566 8.244565 6.076726 45 H 4.832413 5.444015 7.240900 6.600373 4.560014 46 H 5.819321 6.901125 8.477548 6.381354 4.040930 47 H 5.394062 7.007698 8.907851 7.553422 5.155228 48 H 6.714877 8.126435 9.937837 8.087027 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977606 4.533251 0.000000 45 H 4.538868 7.175537 6.084899 1.772508 0.000000 46 H 3.518086 6.438941 6.085563 4.762006 4.407700 47 H 4.912422 6.912926 6.010021 4.911740 4.850898 48 H 3.563369 5.175710 4.578558 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413828304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989292402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000014 -0.000003 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2219 1098. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000055 0.000001302 0.000000807 2 9 0.000000373 0.000001587 0.000001069 3 9 -0.000000997 0.000000074 -0.000000400 4 8 -0.000000259 -0.000000200 -0.000000305 5 7 0.000001188 -0.000000272 0.000000262 6 7 0.000001169 -0.000000974 -0.000000025 7 7 0.000001725 -0.000000805 0.000000104 8 7 -0.000000340 0.000000239 -0.000000074 9 7 -0.000000171 -0.000002896 -0.000001787 10 6 0.000001441 -0.000001299 -0.000000196 11 6 0.000001353 -0.000000385 0.000000471 12 6 0.000000768 0.000000281 0.000000541 13 6 -0.000000105 0.000000471 0.000000259 14 6 -0.000000368 0.000001022 0.000000425 15 6 -0.000001222 0.000001155 0.000000199 16 6 -0.000000133 0.000000814 0.000000431 17 6 0.000000070 0.000000707 0.000000461 18 6 -0.000000075 0.000000139 0.000000055 19 6 -0.000000339 -0.000002263 -0.000001458 20 6 -0.000000123 -0.000000506 -0.000000348 21 6 0.000000290 -0.000000651 -0.000000268 22 6 0.000000346 -0.000001359 -0.000000623 23 6 -0.000000136 -0.000001772 -0.000001086 24 6 -0.000000510 -0.000001601 -0.000001071 25 6 -0.000000467 -0.000001008 -0.000000816 26 6 -0.000000143 0.000000659 0.000000286 27 6 -0.000000567 0.000000287 -0.000000112 28 6 -0.000000841 0.000000487 -0.000000011 29 6 -0.000000455 0.000001007 0.000000396 30 6 -0.000000097 0.000001411 0.000000742 31 6 -0.000000062 0.000001265 0.000000699 32 1 0.000001691 -0.000001863 -0.000000394 33 1 0.000001324 0.000000176 0.000000621 34 1 -0.000000314 -0.000000289 -0.000000209 35 1 -0.000000153 0.000001447 0.000000793 36 1 0.000000244 0.000000777 0.000000586 37 1 0.000000581 -0.000000319 0.000000044 38 1 0.000000528 -0.000001394 -0.000000643 39 1 -0.000000845 -0.000001952 -0.000001479 40 1 -0.000000775 -0.000000853 -0.000000817 41 1 -0.000000738 -0.000000188 -0.000000398 42 1 -0.000000605 0.000001153 0.000000453 43 1 0.000000047 0.000001856 0.000001109 44 1 0.000001078 0.000000678 0.000000879 45 1 0.000000893 0.000000143 0.000000427 46 1 -0.000001493 0.000000740 -0.000000184 47 1 -0.000001460 0.000001587 0.000000314 48 1 -0.000001373 0.000001386 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 RMS 0.000000895 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 0.000000136 RMS 0.000000035 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= -1.31D-10 DEPred=-9.62D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 0 Eigenvalues --- 0.00008 0.00150 0.00222 0.00413 0.00533 Eigenvalues --- 0.00698 0.00881 0.01009 0.01186 0.01230 Eigenvalues --- 0.01569 0.01652 0.01774 0.01900 0.01953 Eigenvalues --- 0.01989 0.02061 0.02111 0.02122 0.02157 Eigenvalues --- 0.02191 0.02208 0.02233 0.02270 0.02314 Eigenvalues --- 0.02340 0.02379 0.02438 0.02444 0.02668 Eigenvalues --- 0.02803 0.02982 0.03255 0.03645 0.03934 Eigenvalues --- 0.04394 0.04484 0.04957 0.05259 0.05469 Eigenvalues --- 0.05608 0.05736 0.06161 0.06418 0.06907 Eigenvalues --- 0.07272 0.07902 0.08207 0.08310 0.09449 Eigenvalues --- 0.12143 0.13171 0.13381 0.14231 0.14609 Eigenvalues --- 0.14900 0.15244 0.15424 0.15543 0.15723 Eigenvalues --- 0.15835 0.15863 0.15999 0.16064 0.16740 Eigenvalues --- 0.17462 0.18219 0.18760 0.19010 0.19542 Eigenvalues --- 0.20013 0.20849 0.21709 0.21944 0.22398 Eigenvalues --- 0.22440 0.22783 0.23457 0.24024 0.24336 Eigenvalues --- 0.24892 0.25043 0.25188 0.25799 0.26831 Eigenvalues --- 0.27585 0.28150 0.29023 0.30636 0.30867 Eigenvalues --- 0.31670 0.32689 0.33129 0.33496 0.33810 Eigenvalues --- 0.34120 0.34445 0.34528 0.34700 0.35231 Eigenvalues --- 0.35303 0.35500 0.35520 0.35557 0.35683 Eigenvalues --- 0.35827 0.35929 0.36339 0.36480 0.36553 Eigenvalues --- 0.36714 0.37539 0.38360 0.38809 0.39438 Eigenvalues --- 0.40672 0.41577 0.42553 0.43322 0.43698 Eigenvalues --- 0.44647 0.45265 0.45882 0.46378 0.47256 Eigenvalues --- 0.47888 0.48267 0.48638 0.49260 0.49910 Eigenvalues --- 0.51092 0.51356 0.53446 0.54725 0.58097 Eigenvalues --- 0.60504 0.64456 1.20263 Eigenvalue 1 is 8.36D-05 Eigenvector: D15 D16 A85 D67 D76 1 0.22017 0.21518 -0.21358 -0.21285 0.21123 D68 D65 D66 D75 D63 1 -0.20339 -0.19882 -0.18936 0.18148 -0.16985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-6.45746999D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.74509 0.02352 0.37824 -0.14244 -0.00441 Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 -0.00001 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 -0.00001 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93051 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00001 0.00001 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 -0.00001 -0.00001 1.91553 A25 1.90776 0.00000 0.00000 0.00001 0.00001 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00001 0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 -0.00001 -0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00001 0.00001 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00001 0.00001 1.98460 A40 2.14496 0.00000 0.00000 -0.00001 -0.00001 2.14495 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00001 0.00001 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09221 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08840 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00001 0.00001 3.14093 A85 3.14258 0.00000 0.00000 0.00004 0.00004 3.14262 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.12811 0.00000 0.00000 -0.00001 -0.00001 3.12810 D3 0.00819 0.00000 0.00000 0.00001 0.00001 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24831 0.00000 0.00000 0.00001 0.00002 1.24832 D6 -0.86633 0.00000 0.00000 0.00002 0.00002 -0.86631 D7 -2.96654 0.00000 0.00000 0.00002 0.00002 -2.96652 D8 0.00555 0.00000 0.00000 -0.00002 -0.00002 0.00553 D9 3.08552 0.00000 0.00000 -0.00001 -0.00001 3.08552 D10 -0.00683 0.00000 0.00000 0.00002 0.00002 -0.00681 D11 3.14110 0.00000 0.00000 0.00001 0.00001 3.14112 D12 -3.08008 0.00000 0.00000 0.00001 0.00001 -3.08007 D13 0.06785 0.00000 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3.06666 D32 -1.10040 0.00000 0.00000 0.00001 0.00002 -1.10038 D33 3.06948 0.00000 0.00000 0.00002 0.00003 3.06951 D34 -1.09075 0.00000 0.00000 0.00003 0.00003 -1.09072 D35 1.02540 0.00000 0.00000 0.00002 0.00002 1.02542 D36 -1.11839 0.00000 0.00000 0.00002 0.00002 -1.11837 D37 1.00456 0.00000 0.00000 0.00002 0.00002 1.00459 D38 3.12071 0.00000 0.00000 0.00002 0.00002 3.12073 D39 -1.03818 0.00000 0.00000 -0.00001 -0.00001 -1.03819 D40 1.09355 0.00000 0.00000 -0.00001 -0.00001 1.09354 D41 -3.12668 0.00000 0.00000 -0.00001 -0.00001 -3.12669 D42 3.13100 0.00000 0.00000 -0.00001 -0.00001 3.13100 D43 -1.02045 0.00000 0.00000 0.00000 0.00000 -1.02046 D44 1.04250 0.00000 0.00000 -0.00001 0.00000 1.04250 D45 1.02666 0.00000 0.00000 -0.00001 -0.00001 1.02665 D46 -3.12479 0.00000 0.00000 -0.00001 0.00000 -3.12480 D47 -1.06184 0.00000 0.00000 -0.00001 -0.00001 -1.06184 D48 -0.03073 0.00000 0.00000 -0.00002 -0.00002 -0.03075 D49 -3.13924 0.00000 0.00000 -0.00002 -0.00003 -3.13927 D50 2.04195 0.00000 0.00000 -0.00002 -0.00002 2.04194 D51 -1.06656 0.00000 0.00000 -0.00003 -0.00003 -1.06658 D52 -2.13224 0.00000 0.00000 -0.00002 -0.00002 -2.13227 D53 1.04243 0.00000 0.00000 -0.00003 -0.00003 1.04240 D54 1.00526 0.00000 0.00000 -0.00001 -0.00001 1.00525 D55 3.10225 0.00000 0.00000 -0.00001 -0.00001 3.10224 D56 -1.08952 0.00000 0.00000 -0.00001 -0.00001 -1.08953 D57 -1.13325 0.00000 0.00000 -0.00001 -0.00001 -1.13327 D58 0.96374 0.00000 0.00000 -0.00001 -0.00001 0.96373 D59 3.05516 0.00000 0.00000 -0.00002 -0.00002 3.05514 D60 3.08315 0.00000 0.00000 -0.00002 -0.00002 3.08314 D61 -1.10304 0.00000 0.00000 -0.00002 -0.00002 -1.10305 D62 0.98838 0.00000 0.00000 -0.00002 -0.00002 0.98836 D63 2.36830 0.00000 -0.00001 0.00004 0.00003 2.36834 D64 -0.78807 0.00000 0.00000 0.00004 0.00003 -0.78804 D65 -1.76649 0.00000 -0.00001 0.00004 0.00004 -1.76645 D66 1.36032 0.00000 0.00000 0.00004 0.00004 1.36036 D67 0.30831 0.00000 -0.00001 0.00005 0.00004 0.30835 D68 -2.84806 0.00000 0.00000 0.00004 0.00004 -2.84802 D69 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13813 0.00000 0.00000 0.00000 0.00001 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00001 0.00001 -0.02665 D73 2.83220 0.00000 0.00000 -0.00003 -0.00003 2.83217 D74 -0.30760 0.00000 0.00000 -0.00003 -0.00004 -0.30764 D75 -0.32106 0.00000 0.00000 -0.00004 -0.00004 -0.32110 D76 2.82233 0.00000 0.00000 -0.00004 -0.00005 2.82228 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 -0.00001 -0.00001 -0.02915 D79 -0.01177 0.00000 0.00000 0.00001 0.00001 -0.01176 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13946 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 0.00002 0.00002 3.13875 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00002 0.00002 0.00694 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 -0.00002 -0.00002 3.14084 D94 0.00208 0.00000 0.00000 -0.00002 -0.00002 0.00207 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00001 0.00001 0.00313 D101 -3.10887 0.00000 0.00000 -0.00001 -0.00001 -3.10887 D102 0.02626 0.00000 0.00000 -0.00001 -0.00001 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02328 D106 3.10759 0.00000 0.00000 0.00001 0.00001 3.10760 D107 -3.13278 0.00000 0.00000 0.00000 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.145633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926199 6.673669 2 9 0 -2.014842 10.809329 2.836366 3 9 0 2.403563 9.481259 -0.007310 4 8 0 1.073340 8.394741 4.462043 5 7 0 1.118740 11.163838 5.087791 6 7 0 2.143254 10.900703 5.930134 7 7 0 2.713891 12.533227 4.472590 8 7 0 -0.509815 7.358300 6.485085 9 7 0 3.787350 4.284560 11.983388 10 6 0 3.070934 11.746384 5.522125 11 6 0 1.479624 12.132305 4.227380 12 6 0 -0.105575 10.394854 5.142212 13 6 0 -0.065279 9.168649 4.189081 14 6 0 -1.364262 8.316400 4.369069 15 6 0 -1.369624 7.100474 3.431404 16 6 0 -1.497253 7.857339 5.797625 17 6 0 -2.208356 7.236594 8.038607 18 6 0 -0.889741 7.008706 7.764418 19 6 0 2.997182 4.747599 11.271997 20 6 0 0.110855 6.432131 8.681626 21 6 0 -0.107474 6.402901 10.064239 22 6 0 0.833229 5.848470 10.917212 23 6 0 2.017868 5.319984 10.391919 24 6 0 2.251834 5.352211 9.013064 25 6 0 1.301849 5.905449 8.168723 26 6 0 0.057839 9.654023 2.747346 27 6 0 1.183275 9.331033 1.991465 28 6 0 1.306140 9.807536 0.696396 29 6 0 0.343018 10.607135 0.103589 30 6 0 -0.785410 10.935794 0.846440 31 6 0 -0.906457 10.458267 2.140040 32 1 0 4.037462 11.802016 6.002417 33 1 0 0.820405 12.508982 3.458582 34 1 0 0.916342 7.957437 5.317636 35 1 0 -2.220412 8.952078 4.132492 36 1 0 -2.756611 7.022998 8.943939 37 1 0 -1.010513 6.831423 10.484950 38 1 0 0.658949 5.831205 11.986865 39 1 0 3.171037 4.943569 8.609208 40 1 0 1.477140 5.927161 7.099645 41 1 0 1.959056 8.713527 2.423640 42 1 0 0.474300 10.962664 -0.911108 43 1 0 -1.570822 11.558059 0.434470 44 1 0 -0.944892 11.045767 4.895031 45 1 0 -0.214828 10.059218 6.173898 46 1 0 -0.487716 6.482574 3.612477 47 1 0 -2.263842 6.495579 3.598431 48 1 0 -1.362027 7.422356 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898198 0.000000 3 F 8.727356 5.419647 0.000000 4 O 4.651723 4.243812 4.788020 0.000000 5 N 5.467744 3.874782 5.517418 2.839282 0.000000 6 N 5.980991 5.183581 6.110304 3.095134 1.352187 7 N 7.656870 5.292445 5.429578 4.451808 2.190481 8 N 2.553380 5.242886 7.426029 2.770069 4.368837 9 N 9.349621 12.645397 13.141438 8.990554 10.099267 10 C 7.258106 5.827220 6.012556 4.043225 2.083042 11 C 6.608469 3.987039 5.080778 3.766898 1.344795 12 C 4.095311 3.022253 5.800690 2.419282 1.446805 13 C 4.035228 2.884869 4.878791 1.403530 2.488044 14 C 2.848377 2.997854 5.891188 2.440632 3.845746 15 C 3.718400 3.811297 5.632923 2.950494 5.044452 16 C 1.733991 4.213217 7.179885 2.946274 4.275537 17 C 1.718385 6.313889 9.541755 4.990254 5.932969 18 C 2.539958 6.324262 8.795404 4.084172 5.335115 19 C 8.192647 11.533639 12.246742 7.961047 9.107198 20 C 3.986525 7.605624 9.489537 4.752168 6.026652 21 C 4.705040 8.677374 10.826712 6.061876 6.995366 22 C 6.079281 9.900591 11.619306 6.943367 7.894099 23 C 6.761464 10.172613 11.207540 6.746087 7.943100 24 C 6.292607 9.280963 9.921654 5.599788 7.103990 25 C 4.975592 7.967592 8.991535 4.470824 6.097239 26 C 5.263406 2.374588 3.622209 2.357375 2.980392 27 C 6.428860 3.623144 2.346651 2.644331 3.598691 28 C 7.598815 4.075780 1.343874 4.028683 4.599895 29 C 7.840682 3.615033 2.350689 4.942083 5.074834 30 C 6.919804 2.342500 3.607507 4.794215 4.654768 31 C 5.595983 1.355225 4.064712 3.683672 3.645339 32 H 8.055253 6.902152 6.646229 4.771614 3.124540 33 H 6.773019 3.363718 4.866816 4.242392 2.133715 34 H 4.137103 4.783496 5.734885 0.973613 3.220994 35 H 2.847014 2.274112 6.228896 3.356789 4.117574 36 H 2.454658 7.224194 10.620514 6.052900 6.858191 37 H 4.432948 8.679473 11.347470 6.562150 7.241054 38 H 6.778578 10.754651 12.658073 7.960300 8.731873 39 H 7.115230 9.727600 9.768523 5.788773 7.436669 40 H 4.914428 7.362408 7.999918 3.634411 5.621280 41 H 6.572402 4.511608 2.587763 2.245263 3.715893 42 H 8.874954 4.501434 2.594892 5.985301 6.036768 43 H 7.357854 2.554771 4.505997 5.763638 5.389115 44 H 4.133554 2.332123 6.139445 3.359863 2.075976 45 H 3.537331 3.865467 6.737755 2.712989 2.044069 46 H 4.210324 4.653523 5.518557 2.610563 5.164444 47 H 3.469020 4.387617 6.610622 3.935661 5.954217 48 H 4.613123 3.478376 4.914732 3.343598 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460422 6.420459 0.000000 9 N 9.116923 11.207360 7.625277 0.000000 10 C 1.319939 1.359457 5.744940 9.896464 0.000000 11 C 2.203774 1.320713 5.643245 11.272460 2.087478 12 C 2.435967 3.601448 3.344754 9.964550 3.472921 13 C 3.302862 4.373163 2.957466 9.972376 4.272887 14 C 4.627982 5.867170 2.474986 10.038560 5.724098 15 C 5.746799 6.875607 3.182878 10.375942 6.758265 16 C 4.746885 6.430660 1.302565 8.885687 6.005739 17 C 6.066949 8.062216 2.305056 7.760431 7.385242 18 C 5.264153 7.371746 1.379585 6.862642 6.569659 19 C 8.193008 10.340609 6.483002 1.159676 9.058116 20 C 5.627566 7.855900 2.463294 5.387978 6.854620 21 C 6.510517 8.763991 3.726260 4.831165 7.699733 22 C 7.218876 9.473966 4.871048 3.508472 8.300583 23 C 7.146166 9.357018 5.080086 2.595369 8.131573 24 C 6.348387 8.508608 4.247562 3.510058 7.330965 25 C 5.538214 7.718984 2.868369 4.832873 6.652118 26 C 4.004161 4.280292 4.423038 11.315690 4.599577 27 C 4.347244 4.330452 5.191420 11.492895 4.675761 28 C 5.411819 4.865265 6.542581 12.808429 5.491930 29 C 6.105379 5.330952 7.211500 13.891292 6.172516 30 C 5.867048 5.286386 6.683467 13.754296 6.114776 31 C 4.884803 4.780499 5.352246 12.531480 5.377489 32 H 2.098955 2.151019 6.376308 9.609719 1.080719 33 H 3.231882 2.148044 6.120353 12.211314 3.147165 34 H 3.247042 4.988301 1.937995 8.134185 4.363509 35 H 5.105902 6.106362 3.316770 10.932314 6.143091 36 H 6.937456 8.960022 3.347609 7.717559 8.244967 37 H 6.873983 9.084615 4.065368 5.634831 8.089789 38 H 8.036602 10.276392 5.828175 3.489844 9.088448 39 H 6.612203 8.655837 4.887893 3.492739 7.471172 40 H 5.152435 7.216030 2.524645 5.646782 6.236354 41 H 4.136806 4.399782 4.942398 10.693325 4.476059 42 H 7.042147 6.038761 8.286349 14.894341 6.981633 43 H 6.665493 5.967926 7.441347 14.662582 6.889528 44 H 3.260234 3.972114 4.039180 10.879009 4.124436 45 H 2.515565 4.194350 2.734741 9.116703 3.750676 46 H 5.640337 6.899311 3.003208 9.652958 6.634640 47 H 6.653153 7.873702 3.486211 10.574168 7.728609 48 H 6.077423 6.861566 4.185610 11.333138 6.940698 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342372 1.553597 0.000000 14 C 4.761186 2.549905 1.563995 0.000000 15 C 5.837046 3.921431 2.559831 1.535487 0.000000 16 C 5.440845 2.967375 2.521407 1.506385 2.487597 17 C 7.217661 4.773405 4.810869 3.917139 4.684903 18 C 6.661516 4.353950 4.257714 3.669282 4.360473 19 C 10.318115 8.893417 8.893371 8.911170 9.277926 20 C 7.362460 5.317657 5.263318 4.931996 5.495756 21 C 8.331499 6.337353 6.493737 6.138074 6.787793 22 C 9.200992 7.409561 7.556365 7.334700 7.902999 23 C 9.203205 7.604127 7.591240 7.529412 7.943175 24 C 8.334792 6.780054 6.573053 6.590088 6.879413 25 C 7.371535 5.594227 5.324947 5.230507 5.568397 26 C 3.217741 2.512154 1.526220 2.538029 3.004363 27 C 3.596423 3.566519 2.532740 3.629384 3.683220 28 C 4.231134 4.701400 3.806287 4.779442 4.687021 29 C 4.541329 5.063005 4.350540 5.133867 5.128758 30 C 4.241790 4.382745 3.848979 4.427777 4.661869 31 C 3.585076 3.107808 2.563058 3.125021 3.627247 32 H 3.130876 4.459239 5.201471 6.632946 7.612567 33 H 1.080512 2.856849 3.532123 4.814509 5.835145 34 H 4.351491 2.648791 1.924643 2.495955 3.085109 35 H 4.879869 2.752031 2.166726 1.092267 2.154949 36 H 8.142275 5.731539 5.869903 4.953883 5.684873 37 H 8.570724 6.485507 6.781892 6.303514 7.067805 38 H 10.029306 8.262002 8.512842 8.264406 8.883810 39 H 8.587154 7.243808 6.918277 7.065671 7.216612 40 H 6.837669 5.128042 4.621437 4.608479 4.789230 41 H 3.895045 3.805286 2.724308 3.871286 3.833750 42 H 5.364959 6.107482 5.433375 6.185733 6.097046 43 H 4.901137 5.065849 4.698196 5.102165 5.375142 44 H 2.739453 1.090522 2.189899 2.811041 4.229413 45 H 3.310255 1.090396 2.180591 2.759714 4.196307 46 H 6.013983 4.218063 2.779554 2.168797 1.091948 47 H 6.795719 4.716537 3.511103 2.172214 1.092439 48 H 5.800276 4.242879 2.824224 2.173784 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431664 0.000000 18 C 2.226550 1.365964 0.000000 19 C 7.735579 6.614192 5.702971 0.000000 20 C 3.596483 2.537592 1.474755 4.228304 0.000000 21 C 4.717083 3.035117 2.503621 3.719891 1.400050 22 C 5.973012 4.411859 3.775564 2.453667 2.420811 23 C 6.316786 5.203118 4.267287 1.435694 2.792611 24 C 5.538084 4.939004 3.764650 2.454358 2.420718 25 C 4.155352 3.756384 2.486706 3.720898 1.399619 26 C 3.866599 6.243160 5.750358 10.265593 6.752709 27 C 4.883017 7.242773 6.558780 10.508397 7.369666 28 C 6.138796 8.536363 7.912793 11.845080 8.751341 29 C 6.585592 8.990804 8.553169 12.888448 9.542918 30 C 5.873486 8.211950 7.955585 12.700158 9.081653 31 C 4.526787 6.845963 6.597984 11.456124 7.748358 32 H 6.799668 7.999962 7.096323 8.866535 7.171616 33 H 5.699161 7.612364 7.191513 11.226169 8.044363 34 H 2.462895 4.205595 3.185713 7.077243 3.780450 35 H 2.119925 4.266235 4.328772 9.791499 5.699084 36 H 3.490186 1.079738 2.208320 6.610857 2.939437 37 H 4.822907 2.753831 2.728976 4.585127 2.160758 38 H 6.860111 5.077923 4.649087 2.674429 3.403840 39 H 6.179643 5.875492 4.633398 2.675644 3.403789 40 H 3.777282 4.022331 2.685850 4.594607 2.150441 41 H 4.905396 7.146783 6.288559 9.751908 6.912526 42 H 7.650958 10.058709 9.631155 13.907552 10.615007 43 H 6.516454 8.769516 8.653822 13.590475 9.854885 44 H 3.359442 5.097863 4.953210 9.791453 6.061233 45 H 2.575745 3.926640 3.505836 8.032491 4.421598 46 H 2.772006 4.808302 4.204409 8.592025 5.104616 47 H 2.697870 4.501926 4.416662 9.466648 5.610890 48 H 3.440265 5.716999 5.413297 10.251275 6.539423 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407730 1.399499 0.000000 24 C 2.788414 2.425797 1.398935 0.000000 25 C 2.413842 2.788735 2.407915 1.386166 0.000000 26 C 8.008373 9.046003 9.003616 7.910653 6.707510 27 C 8.683874 9.587478 9.346267 8.140989 7.064503 28 C 10.067092 10.971004 10.707374 9.482154 8.429827 29 C 10.820956 11.824536 11.687978 10.518392 9.384647 30 C 10.294394 11.398303 11.424179 10.348672 9.125615 31 C 8.937411 10.065560 10.151214 9.126066 7.870819 32 H 7.926496 8.358650 8.084753 7.338423 6.851712 33 H 9.043223 9.999687 10.059164 9.171730 8.125507 34 H 5.098531 5.984137 5.823905 4.714545 3.533832 35 H 6.793264 8.061608 8.386630 7.535252 6.162746 36 H 2.942367 4.261488 5.271865 5.280231 4.280302 37 H 1.084486 2.133644 3.385882 3.872651 3.401376 38 H 2.147262 1.083896 2.156817 3.407376 3.872602 39 H 3.872389 3.407502 2.156280 1.083984 2.147813 40 H 3.395018 3.872290 3.391183 2.142870 1.083571 41 H 8.245502 9.034202 8.661009 7.403019 6.428313 42 H 11.899081 12.891585 12.727170 11.538024 10.426101 43 H 11.020413 12.176483 12.285889 11.256888 10.001145 44 H 6.998441 8.151090 8.472209 7.719705 6.495212 45 H 5.339937 6.428674 6.725844 6.025048 4.851127 46 H 6.463448 7.450244 7.320546 6.160292 4.928995 47 H 6.816538 7.973403 8.115821 7.142610 5.826661 48 H 7.844947 8.947049 8.939350 7.825701 6.543549 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824748 2.428692 1.385056 0.000000 30 C 2.442837 2.786047 2.381189 1.390394 0.000000 31 C 1.394811 2.379014 2.720871 2.393842 1.384227 32 H 5.571962 5.508165 6.292212 7.062070 7.112984 33 H 3.039433 3.519014 3.894023 3.885987 3.446280 34 H 3.197158 3.608522 4.993062 5.876724 5.635439 35 H 2.757134 4.038897 4.997513 5.053954 4.097865 36 H 7.296656 8.317850 9.606330 10.030231 9.206796 37 H 8.305357 9.121406 10.489992 11.129272 10.478426 38 H 10.017184 10.603384 11.987693 12.810995 12.339047 39 H 8.138906 8.185082 9.473575 10.602794 10.574536 40 H 5.903085 6.145422 7.489203 8.493126 8.325149 41 H 2.145680 1.081631 2.146282 3.402935 3.867574 42 H 3.907719 3.404378 2.147171 1.083164 2.162537 43 H 3.409881 3.868970 3.377846 2.162527 1.083423 44 H 2.748631 3.987493 4.922286 4.980867 4.053224 45 H 3.461183 4.469641 5.690318 6.120462 5.429159 46 H 3.332292 3.678806 4.772507 5.478542 5.250786 47 H 4.011274 4.743918 5.668831 5.992873 5.429063 48 H 2.669407 3.206021 3.958351 4.273983 3.879698 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987647 4.161774 0.000000 34 H 4.435523 4.999110 4.917504 0.000000 35 H 2.822225 7.125992 4.727820 3.497586 0.000000 36 H 7.843290 8.811980 8.542845 5.245363 5.211418 37 H 9.099580 8.383433 9.217200 5.628660 6.805494 38 H 10.991823 9.103766 10.832839 7.004694 8.928704 39 H 9.428043 7.388122 9.449333 5.000150 8.073218 40 H 7.128123 6.501775 7.550431 2.758998 5.623701 41 H 3.366855 5.163931 4.095498 3.167671 4.521619 42 H 3.386799 7.822880 4.648125 6.929938 6.061504 43 H 2.135390 7.906605 3.970828 6.557116 4.570391 44 H 2.817199 5.159658 2.705671 3.630506 2.567480 45 H 4.112129 4.598774 3.800788 2.535787 3.068463 46 H 4.260229 7.381430 6.168667 2.655968 3.061226 47 H 4.435347 8.581600 6.759670 3.899521 2.514258 48 H 3.079872 7.835971 5.637700 3.749945 2.474135 36 37 38 39 40 36 H 0.000000 37 H 2.336723 0.000000 38 H 4.727137 2.458311 0.000000 39 H 6.290714 4.956588 4.301982 0.000000 40 H 4.746255 4.297255 4.956165 2.472958 0.000000 41 H 8.222513 8.794622 10.072405 7.344572 5.464531 42 H 11.094220 12.212369 13.882495 11.581810 9.514943 43 H 9.715140 11.120575 13.085357 11.535296 9.242383 44 H 5.988209 7.000871 8.947518 8.244562 6.076733 45 H 4.832434 5.443982 7.240868 6.600354 4.560006 46 H 5.819315 6.901151 8.477588 6.381405 4.040975 47 H 5.394020 7.007693 8.907858 7.553445 5.155245 48 H 6.714854 8.126439 9.937858 8.087078 5.700822 41 42 43 44 45 41 H 0.000000 42 H 4.287617 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469903 5.977647 4.533303 0.000000 45 H 4.538843 7.175543 6.084922 1.772505 0.000000 46 H 3.518122 6.438906 6.085507 4.762004 4.407689 47 H 4.912464 6.912902 6.009961 4.911722 4.850877 48 H 3.563427 5.175682 4.578487 4.426066 4.754448 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774207 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729798 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411802165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987266067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000038 0.000002 -0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2966 2756. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000930 0.000000690 0.000000855 2 9 -0.000000411 0.000002337 0.000001209 3 9 -0.000002307 0.000000689 0.000000277 4 8 -0.000000912 -0.000001006 0.000000235 5 7 -0.000001557 0.000000112 0.000002444 6 7 0.000002849 -0.000001369 -0.000002196 7 7 0.000000157 -0.000000128 0.000001917 8 7 -0.000001883 -0.000001062 0.000000883 9 7 -0.000001557 -0.000000270 -0.000003292 10 6 -0.000000055 -0.000001486 -0.000000651 11 6 0.000006324 -0.000002001 0.000000708 12 6 0.000002489 -0.000000268 0.000001463 13 6 0.000000579 0.000000663 0.000000768 14 6 0.000001004 -0.000000102 0.000002070 15 6 -0.000000422 0.000002222 0.000000798 16 6 -0.000000827 0.000002384 -0.000001694 17 6 0.000000929 0.000000832 0.000001700 18 6 -0.000000187 -0.000000704 0.000001077 19 6 0.000003714 -0.000007367 0.000003067 20 6 -0.000001030 -0.000000427 -0.000000081 21 6 0.000001119 -0.000000266 -0.000001231 22 6 -0.000003539 0.000000642 -0.000001412 23 6 0.000000376 -0.000001597 -0.000002105 24 6 -0.000000877 -0.000000870 -0.000002907 25 6 -0.000001587 -0.000000375 -0.000001398 26 6 0.000000461 0.000000190 0.000000588 27 6 0.000000677 -0.000000490 -0.000000134 28 6 -0.000000620 0.000000588 -0.000001529 29 6 -0.000000262 0.000001401 -0.000000263 30 6 0.000000925 0.000001035 0.000001041 31 6 -0.000000637 0.000002842 -0.000001261 32 1 0.000001798 -0.000001579 -0.000000778 33 1 0.000000519 0.000000488 -0.000000716 34 1 -0.000000045 0.000000757 -0.000000808 35 1 -0.000001429 0.000001044 0.000001079 36 1 0.000000789 0.000000751 0.000000184 37 1 0.000000436 -0.000000393 0.000000363 38 1 0.000000795 -0.000001648 -0.000000079 39 1 -0.000000016 -0.000002465 -0.000001593 40 1 -0.000000373 -0.000000604 -0.000000983 41 1 -0.000001019 -0.000000263 0.000000037 42 1 -0.000000750 0.000000824 0.000001186 43 1 -0.000000015 0.000001835 0.000001292 44 1 -0.000000538 0.000001072 -0.000000526 45 1 0.000001238 0.000001039 0.000001089 46 1 -0.000001949 0.000000981 -0.000000444 47 1 -0.000002132 0.000000493 -0.000000035 48 1 -0.000001172 0.000000827 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007367 RMS 0.000001532 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 0.000004523 RMS 0.000000775 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= 5.00D-10 DEPred=-6.15D-12 R=-8.14D+01 Trust test=-8.14D+01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 -1 Eigenvalues --- 0.00056 0.00227 0.00259 0.00442 0.00514 Eigenvalues --- 0.00586 0.00683 0.00935 0.01054 0.01309 Eigenvalues --- 0.01526 0.01691 0.01805 0.01902 0.01932 Eigenvalues --- 0.01966 0.02031 0.02119 0.02140 0.02158 Eigenvalues --- 0.02188 0.02214 0.02230 0.02257 0.02304 Eigenvalues --- 0.02329 0.02393 0.02421 0.02521 0.02616 Eigenvalues --- 0.02731 0.03095 0.03495 0.04174 0.04285 Eigenvalues --- 0.04530 0.04833 0.05143 0.05299 0.05380 Eigenvalues --- 0.05569 0.05701 0.06057 0.06586 0.07035 Eigenvalues --- 0.07436 0.07883 0.08331 0.08376 0.10753 Eigenvalues --- 0.12294 0.12677 0.13851 0.14028 0.14598 Eigenvalues --- 0.14720 0.14945 0.15475 0.15562 0.15640 Eigenvalues --- 0.15841 0.15866 0.15988 0.16054 0.16992 Eigenvalues --- 0.17375 0.17959 0.18784 0.19242 0.19497 Eigenvalues --- 0.19944 0.21339 0.21844 0.21961 0.22110 Eigenvalues --- 0.22465 0.22709 0.23262 0.23598 0.24322 Eigenvalues --- 0.24727 0.24865 0.25064 0.25886 0.26595 Eigenvalues --- 0.27605 0.28704 0.29136 0.30396 0.30762 Eigenvalues --- 0.31874 0.32837 0.33132 0.33312 0.34070 Eigenvalues --- 0.34356 0.34471 0.34557 0.35023 0.35255 Eigenvalues --- 0.35424 0.35489 0.35533 0.35574 0.35723 Eigenvalues --- 0.35870 0.36351 0.36388 0.36604 0.36905 Eigenvalues --- 0.37229 0.37413 0.38011 0.38559 0.39000 Eigenvalues --- 0.39252 0.41003 0.41809 0.42623 0.43736 Eigenvalues --- 0.45106 0.45200 0.46079 0.46121 0.47101 Eigenvalues --- 0.47243 0.47958 0.48439 0.48714 0.49954 Eigenvalues --- 0.50566 0.51640 0.52216 0.54062 0.57374 Eigenvalues --- 0.60163 0.63284 1.21011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-3.04296710D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00732 0.63828 0.03463 0.31416 0.00561 Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93051 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 -0.00001 0.00000 -0.00001 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90776 0.00000 -0.00001 0.00000 -0.00001 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 -0.00001 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00001 0.00000 0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 -0.00001 0.00000 -0.00001 1.89609 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98460 0.00000 -0.00001 0.00000 -0.00001 1.98459 A40 2.14495 0.00000 0.00001 0.00000 0.00001 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00001 0.00000 0.00001 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 -0.00001 0.00000 0.00000 3.14093 A85 3.14262 0.00000 -0.00004 0.00000 -0.00004 3.14258 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.12810 0.00000 0.00001 0.00000 0.00001 3.12811 D3 0.00819 0.00000 -0.00001 0.00000 -0.00001 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24832 0.00000 -0.00002 0.00000 -0.00002 1.24831 D6 -0.86631 0.00000 -0.00002 0.00000 -0.00002 -0.86633 D7 -2.96652 0.00000 -0.00002 0.00000 -0.00002 -2.96654 D8 0.00553 0.00000 0.00002 0.00000 0.00002 0.00555 D9 3.08552 0.00000 0.00001 0.00000 0.00001 3.08552 D10 -0.00681 0.00000 -0.00002 0.00000 -0.00002 -0.00683 D11 3.14112 0.00000 -0.00001 0.00000 -0.00001 3.14110 D12 -3.08007 0.00000 -0.00001 0.00000 -0.00001 -3.08009 D13 0.06785 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-0.00001 0.00000 -0.00001 3.10759 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13279 D108 -0.00190 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00000 0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.646285D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992093 7.926226 6.673688 2 9 0 -2.014835 10.809364 2.836358 3 9 0 2.403556 9.481229 -0.007309 4 8 0 1.073323 8.394739 4.462047 5 7 0 1.118727 11.163830 5.087796 6 7 0 2.143236 10.900668 5.930137 7 7 0 2.713896 12.533216 4.472630 8 7 0 -0.509837 7.358280 6.485079 9 7 0 3.787398 4.284632 11.983381 10 6 0 3.070924 11.746351 5.522152 11 6 0 1.479634 12.132299 4.227395 12 6 0 -0.105596 10.394859 5.142202 13 6 0 -0.065296 9.168645 4.189081 14 6 0 -1.364275 8.316387 4.369068 15 6 0 -1.369614 7.100454 3.431410 16 6 0 -1.497270 7.857336 5.797625 17 6 0 -2.208357 7.236621 8.038624 18 6 0 -0.889752 7.008705 7.764420 19 6 0 2.997208 4.747617 11.271982 20 6 0 0.110849 6.432130 8.681619 21 6 0 -0.107474 6.402891 10.064231 22 6 0 0.833233 5.848460 10.917197 23 6 0 2.017878 5.319983 10.391899 24 6 0 2.251840 5.352224 9.013042 25 6 0 1.301847 5.905462 8.168708 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183261 9.331011 1.991462 28 6 0 1.306138 9.807520 0.696395 29 6 0 0.343037 10.607145 0.103592 30 6 0 -0.785386 10.935821 0.846442 31 6 0 -0.906450 10.458287 2.140036 32 1 0 4.037450 11.801968 6.002450 33 1 0 0.820427 12.508988 3.458590 34 1 0 0.916331 7.957453 5.317649 35 1 0 -2.220436 8.952050 4.132481 36 1 0 -2.756605 7.023044 8.943965 37 1 0 -1.010515 6.831402 10.484951 38 1 0 0.658959 5.831186 11.986852 39 1 0 3.171046 4.943592 8.609181 40 1 0 1.477139 5.927190 7.099630 41 1 0 1.959028 8.713488 2.423639 42 1 0 0.474330 10.962678 -0.911101 43 1 0 -1.570785 11.558105 0.434475 44 1 0 -0.944905 11.045773 4.894988 45 1 0 -0.214873 10.059245 6.173894 46 1 0 -0.487707 6.482561 3.612504 47 1 0 -2.263831 6.495550 3.598422 48 1 0 -1.361997 7.422325 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651716 4.243819 4.788019 0.000000 5 N 5.467721 3.874768 5.517429 2.839276 0.000000 6 N 5.980952 5.183566 6.110306 3.095106 1.352187 7 N 7.656848 5.292443 5.429621 4.451807 2.190482 8 N 2.553376 5.242916 7.426027 2.770072 4.368848 9 N 9.349628 12.645397 13.141396 8.990530 10.099221 10 C 7.258069 5.827210 6.012579 4.043209 2.083043 11 C 6.608460 3.987036 5.080800 3.766896 1.344796 12 C 4.095297 3.022238 5.800692 2.419285 1.446805 13 C 4.035223 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997892 5.891187 2.440629 3.845751 15 C 3.718427 3.811352 5.632911 2.950479 5.044450 16 C 1.733991 4.213246 7.179884 2.946272 4.275535 17 C 1.718385 6.313914 9.541753 4.990247 5.932946 18 C 2.539957 6.324288 8.795398 4.084167 5.335107 19 C 8.192654 11.533650 12.246710 7.961032 9.107175 20 C 3.986522 7.605642 9.489520 4.752155 6.026638 21 C 4.705036 8.677395 10.826697 6.061865 6.995357 22 C 6.079276 9.900607 11.619284 6.943352 7.894085 23 C 6.761465 10.172624 11.207509 6.746069 7.943080 24 C 6.292606 9.280965 9.921614 5.599763 7.103961 25 C 4.975589 7.967595 8.991503 4.470800 6.097211 26 C 5.263410 2.374592 3.622209 2.357376 2.980394 27 C 6.428860 3.623147 2.346651 2.644330 3.598704 28 C 7.598821 4.075782 1.343872 4.028684 4.599902 29 C 7.840700 3.615033 2.350686 4.942084 5.074828 30 C 6.919828 2.342500 3.607504 4.794216 4.654753 31 C 5.596002 1.355226 4.064710 3.683676 3.645328 32 H 8.055210 6.902142 6.646251 4.771593 3.124541 33 H 6.773026 3.363719 4.866835 4.242397 2.133717 34 H 4.137100 4.783506 5.734885 0.973612 3.220970 35 H 2.847016 2.274164 6.228900 3.356793 4.117597 36 H 2.454659 7.224216 10.620511 6.052890 6.858159 37 H 4.432946 8.679505 11.347466 6.562147 7.241055 38 H 6.778576 10.754672 12.658054 7.960288 8.731864 39 H 7.115231 9.727595 9.768474 5.788745 7.436633 40 H 4.914428 7.362404 7.999877 3.634379 5.621239 41 H 6.572389 4.511610 2.587768 2.245258 3.715913 42 H 8.874973 4.501433 2.594888 5.985301 6.036760 43 H 7.357883 2.554767 4.505993 5.763639 5.389093 44 H 4.133561 2.332080 6.139422 3.359861 2.075979 45 H 3.537304 3.865448 6.737770 2.713015 2.044066 46 H 4.210340 4.653573 5.518555 2.610548 5.164435 47 H 3.469072 4.387679 6.610603 3.935654 5.954223 48 H 4.613157 3.478443 4.914705 3.343574 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460412 6.420465 0.000000 9 N 9.116851 11.207271 7.625278 0.000000 10 C 1.319937 1.359456 5.744932 9.896366 0.000000 11 C 2.203772 1.320711 5.643261 11.272399 2.087475 12 C 2.435966 3.601449 3.344778 9.964537 3.472920 13 C 3.302846 4.373173 2.957474 9.972359 4.272882 14 C 4.627968 5.867185 2.474983 10.038553 5.724094 15 C 5.746771 6.875616 3.182858 10.375925 6.758250 16 C 4.746864 6.430660 1.302565 8.885691 6.005724 17 C 6.066904 8.062184 2.305054 7.760440 7.385195 18 C 5.264123 7.371729 1.379584 6.862648 6.569628 19 C 8.192962 10.340551 6.483005 1.159674 9.058049 20 C 5.627530 7.855870 2.463289 5.387986 6.854577 21 C 6.510487 8.763962 3.726257 4.831168 7.699692 22 C 7.218843 9.473927 4.871043 3.508475 8.300535 23 C 7.146124 9.356972 5.080083 2.595374 8.131516 24 C 6.348333 8.508553 4.247554 3.510072 7.330898 25 C 5.538160 7.718937 2.868359 4.832886 6.652058 26 C 4.004151 4.280313 4.423046 11.315670 4.599582 27 C 4.347244 4.330491 5.191420 11.492863 4.675779 28 C 5.411816 4.865300 6.542584 12.808395 5.491945 29 C 6.105366 5.330968 7.211512 13.891263 6.172516 30 C 5.867028 5.286387 6.683484 13.754275 6.114765 31 C 4.884787 4.780505 5.352266 12.531467 5.377482 32 H 2.098956 2.151016 6.376294 9.609600 1.080719 33 H 3.231882 2.148044 6.120379 12.211266 3.147164 34 H 3.246992 4.988277 1.938004 8.134164 4.363467 35 H 5.105910 6.106397 3.316771 10.932314 6.143109 36 H 6.937404 8.959979 3.347606 7.717572 8.244909 37 H 6.873966 9.084598 4.065372 5.634829 8.089761 38 H 8.036575 10.276357 5.828174 3.489838 9.088404 39 H 6.612142 8.655774 4.887885 3.492756 7.471098 40 H 5.152367 7.215974 2.524632 5.646797 6.236283 41 H 4.136812 4.399831 4.942386 10.693286 4.476087 42 H 7.042132 6.038774 8.286359 14.894307 6.981632 43 H 6.665468 5.967916 7.441368 14.662563 6.889510 44 H 3.260246 3.972115 4.039218 10.879018 4.124442 45 H 2.515569 4.194344 2.734786 9.116714 3.750674 46 H 5.640297 6.899312 3.003175 9.652927 6.634613 47 H 6.653135 7.873717 3.486200 10.574170 7.728601 48 H 6.077394 6.861577 4.185592 11.333109 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837060 3.921435 2.559829 1.535487 0.000000 16 C 5.440854 2.967383 2.521408 1.506384 2.487597 17 C 7.217646 4.773398 4.810865 3.917144 4.684918 18 C 6.661513 4.353960 4.257714 3.669281 4.360466 19 C 10.318079 8.893420 8.893363 8.911166 9.277906 20 C 7.362446 5.317663 5.263311 4.931989 5.495737 21 C 8.331488 6.337364 6.493733 6.138070 6.787776 22 C 9.200974 7.409569 7.556357 7.334692 7.902976 23 C 9.203177 7.604132 7.591230 7.529403 7.943147 24 C 8.334755 6.780049 6.573035 6.590072 6.879379 25 C 7.371502 5.594221 5.324929 5.230490 5.568366 26 C 3.217756 2.512151 1.526222 2.538038 3.004370 27 C 3.596449 3.566523 2.532742 3.629382 3.683206 28 C 4.231153 4.701400 3.806290 4.779447 4.687021 29 C 4.541333 5.062996 4.350544 5.133885 5.128784 30 C 4.241783 4.382729 3.848984 4.427803 4.661912 31 C 3.585077 3.107795 2.563065 3.125048 3.627287 32 H 3.130872 4.459239 5.201463 6.632937 7.612544 33 H 1.080514 2.856854 3.532140 4.814541 5.835174 34 H 4.351472 2.648785 1.924641 2.495958 3.085108 35 H 4.879909 2.752051 2.166737 1.092269 2.154949 36 H 8.142251 5.731525 5.869896 4.953888 5.684892 37 H 8.570727 6.485527 6.781897 6.303519 7.067798 38 H 10.029292 8.262015 8.512839 8.264402 8.883791 39 H 8.587108 7.243799 6.918256 7.065652 7.216575 40 H 6.837625 5.128025 4.621411 4.608457 4.789195 41 H 3.895077 3.805295 2.724305 3.871269 3.833711 42 H 5.364959 6.107472 5.433378 6.185750 6.097074 43 H 4.901122 5.065828 4.698200 5.102196 5.375197 44 H 2.739454 1.090524 2.189892 2.811052 4.229418 45 H 3.310251 1.090397 2.180602 2.759725 4.196319 46 H 6.013989 4.218064 2.779554 2.168797 1.091947 47 H 6.795740 4.716551 3.511108 2.172221 1.092441 48 H 5.800291 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750362 10.265582 6.752704 27 C 4.883016 7.242770 6.558775 10.508375 7.369653 28 C 6.138800 8.536365 7.912792 11.845057 8.751330 29 C 6.585605 8.990817 8.553177 12.888430 9.542914 30 C 5.873506 8.211968 7.955599 12.700149 9.081656 31 C 4.526806 6.845980 6.597999 11.456122 7.748364 32 H 6.799648 7.999906 7.096283 8.866450 7.171562 33 H 5.699182 7.612365 7.191523 11.226146 8.044361 34 H 2.462899 4.205589 3.185710 7.077229 3.780437 35 H 2.119923 4.266239 4.328775 9.791503 5.699083 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822913 2.753823 2.728975 4.585130 2.160759 38 H 6.860113 5.077918 4.649085 2.674428 3.403840 39 H 6.179638 5.875499 4.633399 2.675656 3.403792 40 H 3.777273 4.022338 2.685850 4.594618 2.150442 41 H 4.905382 7.146768 6.288543 9.751877 6.912501 42 H 7.650971 10.058722 9.631162 13.907530 10.615002 43 H 6.516477 8.769539 8.653840 13.590469 9.854892 44 H 3.359464 5.097882 4.953242 9.791480 6.061262 45 H 2.575758 3.926628 3.505857 8.032519 4.421623 46 H 2.771999 4.808304 4.204388 8.591988 5.104581 47 H 2.697883 4.501963 4.416669 9.466643 5.610885 48 H 3.440267 5.717017 5.413291 10.251245 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008371 9.045996 9.003605 7.910632 6.707492 27 C 8.683864 9.587462 9.346244 8.140957 7.064475 28 C 10.067083 10.970988 10.707351 9.482122 8.429800 29 C 10.820954 11.824527 11.687962 10.518366 9.384627 30 C 10.294400 11.398302 11.424171 10.348655 9.125603 31 C 8.937420 10.065563 10.151212 9.126055 7.870811 32 H 7.926443 8.358588 8.084681 7.338342 6.851640 33 H 9.043225 9.999681 10.059148 9.171704 8.125486 34 H 5.098518 5.984120 5.823888 4.714523 3.533811 35 H 6.793267 8.061609 8.386628 7.535242 6.162735 36 H 2.942359 4.261482 5.271870 5.280239 4.280309 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245480 9.034175 8.660976 7.402976 6.428274 42 H 11.899078 12.891573 12.727151 11.537996 10.426080 43 H 11.020423 12.176486 12.285885 11.256875 10.001137 44 H 6.998480 8.151125 8.472237 7.719718 6.495224 45 H 5.339961 6.428698 6.725872 6.025071 4.851148 46 H 6.463413 7.450202 7.320502 6.160243 4.928949 47 H 6.816536 7.973394 8.115808 7.142590 5.826644 48 H 7.844930 8.947022 8.939315 7.825657 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571964 5.508180 6.292226 7.062069 7.112973 33 H 3.039453 3.519041 3.894042 3.885990 3.446275 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757148 4.038902 4.997523 5.053977 4.097898 36 H 7.296657 8.317846 9.606331 10.030242 9.206814 37 H 8.305366 9.121406 10.489994 11.129283 10.478444 38 H 10.017182 10.603371 11.987681 12.810990 12.339051 39 H 8.138880 8.185043 9.473534 10.602759 10.574511 40 H 5.903058 6.145384 7.489167 8.493098 8.325129 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987475 4.922260 4.980830 4.053179 45 H 3.461188 4.469658 5.690328 6.120460 5.429145 46 H 3.332306 3.678801 4.772518 5.478576 5.250832 47 H 4.011281 4.743902 5.668826 5.992897 5.429107 48 H 2.669409 3.205993 3.958341 4.274010 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987651 4.161771 0.000000 34 H 4.435530 4.999063 4.917497 0.000000 35 H 2.822259 7.126006 4.727873 3.497593 0.000000 36 H 7.843304 8.811913 8.542838 5.245355 5.211422 37 H 9.099600 8.383394 9.217217 5.628653 6.805507 38 H 10.991831 9.103708 10.832838 7.004678 8.928710 39 H 9.428025 7.388032 9.449297 5.000127 8.073206 40 H 7.128107 6.501693 7.550398 2.758973 5.623683 41 H 3.366856 5.163956 4.095529 3.167664 4.521612 42 H 3.386798 7.822878 4.648123 6.929940 6.061527 43 H 2.135387 7.906587 3.970811 6.557121 4.570429 44 H 2.817158 5.159667 2.705667 3.630505 2.567503 45 H 4.112119 4.598774 3.800784 2.535805 3.068474 46 H 4.260271 7.381394 6.168689 2.655965 3.061226 47 H 4.435387 8.581584 6.759707 3.899530 2.514258 48 H 3.079920 7.835947 5.637732 3.749936 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794610 10.072382 7.344523 5.464482 42 H 11.094232 12.212379 13.882489 11.581771 9.514914 43 H 9.715162 11.120597 13.085365 11.535274 9.242367 44 H 5.988224 7.000922 8.947561 8.244567 6.076729 45 H 4.832413 5.444009 7.240894 6.600377 4.560019 46 H 5.819321 6.901126 8.477549 6.381353 4.040929 47 H 5.394063 7.007701 8.907854 7.553421 5.155226 48 H 6.714878 8.126435 9.937837 8.087026 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977608 4.533253 0.000000 45 H 4.538868 7.175538 6.084900 1.772508 0.000000 46 H 3.518088 6.438941 6.085563 4.762006 4.407701 47 H 4.912423 6.912927 6.010020 4.911740 4.850898 48 H 3.563370 5.175711 4.578557 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413456774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988920922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000033 -0.000001 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2262 856. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000085 0.000001290 0.000000784 2 9 0.000000351 0.000001621 0.000001076 3 9 -0.000001045 0.000000087 -0.000000396 4 8 -0.000000331 -0.000000152 -0.000000202 5 7 0.000001198 -0.000000199 0.000000294 6 7 0.000001252 -0.000000955 0.000000075 7 7 0.000001560 -0.000000959 0.000000051 8 7 -0.000000153 0.000000285 0.000000015 9 7 -0.000000217 -0.000002964 -0.000001766 10 6 0.000001524 -0.000001342 -0.000000143 11 6 0.000001389 -0.000000294 0.000000322 12 6 0.000000779 0.000000199 0.000000510 13 6 -0.000000081 0.000000407 0.000000164 14 6 -0.000000369 0.000001004 0.000000475 15 6 -0.000001202 0.000001209 0.000000193 16 6 -0.000000291 0.000000778 0.000000368 17 6 0.000000086 0.000000690 0.000000468 18 6 -0.000000131 0.000000124 0.000000053 19 6 -0.000000099 -0.000002380 -0.000001377 20 6 -0.000000024 -0.000000541 -0.000000344 21 6 0.000000263 -0.000000657 -0.000000302 22 6 0.000000286 -0.000001306 -0.000000691 23 6 -0.000000243 -0.000001628 -0.000001184 24 6 -0.000000538 -0.000001557 -0.000001112 25 6 -0.000000536 -0.000001004 -0.000000735 26 6 -0.000000171 0.000000653 0.000000291 27 6 -0.000000539 0.000000294 -0.000000086 28 6 -0.000000701 0.000000425 0.000000060 29 6 -0.000000469 0.000001027 0.000000381 30 6 -0.000000167 0.000001414 0.000000750 31 6 -0.000000031 0.000001210 0.000000770 32 1 0.000001683 -0.000001831 -0.000000372 33 1 0.000001327 0.000000159 0.000000648 34 1 -0.000000325 -0.000000251 -0.000000291 35 1 -0.000000174 0.000001486 0.000000778 36 1 0.000000248 0.000000783 0.000000541 37 1 0.000000563 -0.000000324 0.000000049 38 1 0.000000519 -0.000001406 -0.000000575 39 1 -0.000000814 -0.000001956 -0.000001475 40 1 -0.000000774 -0.000000866 -0.000000825 41 1 -0.000000752 -0.000000151 -0.000000422 42 1 -0.000000616 0.000001160 0.000000415 43 1 0.000000037 0.000001853 0.000001083 44 1 0.000001043 0.000000755 0.000000794 45 1 0.000000915 0.000000090 0.000000472 46 1 -0.000001473 0.000000754 -0.000000157 47 1 -0.000001472 0.000001584 0.000000337 48 1 -0.000001370 0.000001384 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002964 RMS 0.000000894 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 0.000000144 RMS 0.000000034 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 81 82 83 84 85 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 141 142 DE= -3.78D-10 DEPred=-4.65D-10 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 1 Eigenvalues --- 0.00006 0.00055 0.00243 0.00355 0.00554 Eigenvalues --- 0.00571 0.00733 0.01122 0.01208 0.01477 Eigenvalues --- 0.01507 0.01614 0.01682 0.01868 0.01950 Eigenvalues --- 0.01978 0.02024 0.02107 0.02117 0.02155 Eigenvalues --- 0.02165 0.02190 0.02228 0.02276 0.02294 Eigenvalues --- 0.02321 0.02370 0.02437 0.02476 0.02810 Eigenvalues --- 0.02839 0.03124 0.03481 0.04105 0.04423 Eigenvalues --- 0.04520 0.04967 0.05039 0.05260 0.05498 Eigenvalues --- 0.05622 0.05762 0.05853 0.06544 0.06647 Eigenvalues --- 0.07169 0.07603 0.07770 0.08403 0.10505 Eigenvalues --- 0.12182 0.12676 0.13162 0.13614 0.14274 Eigenvalues --- 0.14688 0.14989 0.15438 0.15514 0.15624 Eigenvalues --- 0.15723 0.15870 0.15955 0.15979 0.16906 Eigenvalues --- 0.17652 0.18011 0.18372 0.18699 0.19433 Eigenvalues --- 0.19957 0.20752 0.21612 0.21830 0.22307 Eigenvalues --- 0.22478 0.22636 0.23064 0.23565 0.24161 Eigenvalues --- 0.24351 0.24693 0.24772 0.25068 0.25823 Eigenvalues --- 0.27603 0.28644 0.29018 0.29547 0.30515 Eigenvalues --- 0.30789 0.31655 0.32835 0.33597 0.33754 Eigenvalues --- 0.34116 0.34440 0.34611 0.34818 0.34991 Eigenvalues --- 0.35437 0.35473 0.35525 0.35575 0.35620 Eigenvalues --- 0.35849 0.36319 0.36413 0.36606 0.36746 Eigenvalues --- 0.37249 0.37662 0.38106 0.38931 0.40145 Eigenvalues --- 0.40695 0.41377 0.41641 0.42364 0.43255 Eigenvalues --- 0.45080 0.45397 0.45722 0.46278 0.47004 Eigenvalues --- 0.47758 0.48217 0.49105 0.49583 0.50105 Eigenvalues --- 0.50608 0.52691 0.52938 0.54680 0.57998 Eigenvalues --- 0.60371 0.66286 1.19785 Eigenvalue 1 is 6.18D-05 Eigenvector: D50 D17 D65 D48 D67 1 -0.22506 -0.21558 -0.21180 -0.20048 -0.19816 D19 D63 D52 D18 D51 1 -0.18998 -0.18972 -0.17130 -0.16902 -0.16679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-9.61906924D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.30126 0.01564 0.46623 0.02057 0.19631 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.216463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992093 7.926224 6.673688 2 9 0 -2.014829 10.809368 2.836360 3 9 0 2.403554 9.481213 -0.007310 4 8 0 1.073324 8.394743 4.462053 5 7 0 1.118724 11.163835 5.087797 6 7 0 2.143232 10.900674 5.930139 7 7 0 2.713892 12.533223 4.472634 8 7 0 -0.509837 7.358280 6.485079 9 7 0 3.787397 4.284622 11.983376 10 6 0 3.070919 11.746357 5.522156 11 6 0 1.479631 12.132305 4.227397 12 6 0 -0.105600 10.394863 5.142201 13 6 0 -0.065295 9.168648 4.189083 14 6 0 -1.364275 8.316390 4.369069 15 6 0 -1.369613 7.100458 3.431410 16 6 0 -1.497270 7.857337 5.797626 17 6 0 -2.208356 7.236621 8.038625 18 6 0 -0.889752 7.008703 7.764420 19 6 0 2.997208 4.747613 11.271978 20 6 0 0.110850 6.432128 8.681618 21 6 0 -0.107471 6.402892 10.064230 22 6 0 0.833236 5.848460 10.917195 23 6 0 2.017880 5.319982 10.391897 24 6 0 2.251840 5.352221 9.013039 25 6 0 1.301846 5.905458 8.168705 26 6 0 0.057833 9.654019 2.747345 27 6 0 1.183262 9.331005 1.991464 28 6 0 1.306138 9.807511 0.696395 29 6 0 0.343039 10.607136 0.103590 30 6 0 -0.785383 10.935818 0.846441 31 6 0 -0.906446 10.458288 2.140037 32 1 0 4.037444 11.801977 6.002456 33 1 0 0.820425 12.508994 3.458591 34 1 0 0.916328 7.957453 5.317652 35 1 0 -2.220435 8.952054 4.132481 36 1 0 -2.756603 7.023044 8.943967 37 1 0 -1.010512 6.831405 10.484949 38 1 0 0.658964 5.831188 11.986851 39 1 0 3.171045 4.943587 8.609177 40 1 0 1.477137 5.927185 7.099628 41 1 0 1.959027 8.713480 2.423641 42 1 0 0.474331 10.962666 -0.911103 43 1 0 -1.570780 11.558103 0.434474 44 1 0 -0.944908 11.045777 4.894984 45 1 0 -0.214878 10.059252 6.173894 46 1 0 -0.487704 6.482567 3.612502 47 1 0 -2.263829 6.495552 3.598423 48 1 0 -1.361999 7.422330 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898230 0.000000 3 F 8.727356 5.419647 0.000000 4 O 4.651716 4.243818 4.788020 0.000000 5 N 5.467723 3.874761 5.517438 2.839276 0.000000 6 N 5.980951 5.183559 6.110315 3.095104 1.352188 7 N 7.656850 5.292436 5.429639 4.451808 2.190482 8 N 2.553376 5.242916 7.426023 2.770070 4.368851 9 N 9.349627 12.645396 13.141390 8.990527 10.099227 10 C 7.258069 5.827202 6.012591 4.043207 2.083042 11 C 6.608462 3.987029 5.080814 3.766898 1.344796 12 C 4.095299 3.022231 5.800696 2.419286 1.446805 13 C 4.035223 2.884876 4.878794 1.403530 2.488043 14 C 2.848384 2.997893 5.891183 2.440630 3.845750 15 C 3.718427 3.811352 5.632901 2.950481 5.044449 16 C 1.733991 4.213247 7.179881 2.946271 4.275536 17 C 1.718385 6.313916 9.541750 4.990244 5.932947 18 C 2.539957 6.324289 8.795394 4.084164 5.335110 19 C 8.192654 11.533649 12.246703 7.961028 9.107179 20 C 3.986522 7.605641 9.489514 4.752151 6.026641 21 C 4.705035 8.677393 10.826691 6.061859 6.995357 22 C 6.079276 9.900605 11.619278 6.943346 7.894086 23 C 6.761465 10.172623 11.207502 6.746065 7.943083 24 C 6.292606 9.280964 9.921608 5.599760 7.103966 25 C 4.975589 7.967595 8.991496 4.470797 6.097216 26 C 5.263411 2.374591 3.622209 2.357376 2.980395 27 C 6.428859 3.623147 2.346651 2.644331 3.598709 28 C 7.598820 4.075781 1.343872 4.028684 4.599907 29 C 7.840700 3.615034 2.350686 4.942085 5.074832 30 C 6.919829 2.342500 3.607504 4.794216 4.654752 31 C 5.596005 1.355226 4.064711 3.683676 3.645326 32 H 8.055210 6.902134 6.646265 4.771592 3.124541 33 H 6.773029 3.363713 4.866850 4.242400 2.133717 34 H 4.137096 4.783505 5.734886 0.973612 3.220975 35 H 2.847019 2.274164 6.228897 3.356794 4.117595 36 H 2.454659 7.224219 10.620507 6.052887 6.858159 37 H 4.432945 8.679503 11.347460 6.562139 7.241053 38 H 6.778576 10.754670 12.658048 7.960282 8.731864 39 H 7.115231 9.727595 9.768467 5.788743 7.436640 40 H 4.914428 7.362405 7.999871 3.634378 5.621248 41 H 6.572387 4.511609 2.587768 2.245259 3.715922 42 H 8.874973 4.501433 2.594889 5.985301 6.036764 43 H 7.357885 2.554768 4.505994 5.763639 5.389091 44 H 4.133566 2.332071 6.139426 3.359862 2.075980 45 H 3.537305 3.865441 6.737774 2.713015 2.044066 46 H 4.210342 4.653571 5.518540 2.610548 5.164433 47 H 3.469071 4.387682 6.610593 3.935654 5.954222 48 H 4.613157 3.478442 4.914696 3.343579 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420468 0.000000 9 N 9.116857 11.207277 7.625278 0.000000 10 C 1.319937 1.359457 5.744934 9.896373 0.000000 11 C 2.203772 1.320710 5.643264 11.272405 2.087475 12 C 2.435967 3.601449 3.344782 9.964544 3.472920 13 C 3.302845 4.373174 2.957474 9.972359 4.272881 14 C 4.627966 5.867184 2.474982 10.038553 5.724092 15 C 5.746770 6.875616 3.182857 10.375924 6.758248 16 C 4.746864 6.430661 1.302564 8.885691 6.005723 17 C 6.066903 8.062184 2.305054 7.760439 7.385194 18 C 5.264125 7.371731 1.379584 6.862647 6.569629 19 C 8.192965 10.340555 6.483005 1.159674 9.058052 20 C 5.627531 7.855872 2.463289 5.387985 6.854578 21 C 6.510485 8.763960 3.726256 4.831168 7.699690 22 C 7.218842 9.473927 4.871043 3.508475 8.300534 23 C 7.146126 9.356974 5.080083 2.595374 8.131517 24 C 6.348338 8.508558 4.247554 3.510071 7.330903 25 C 5.538166 7.718943 2.868359 4.832885 6.652063 26 C 4.004151 4.280314 4.423045 11.315668 4.599582 27 C 4.347248 4.330500 5.191417 11.492859 4.675785 28 C 5.411821 4.865311 6.542581 12.808390 5.491953 29 C 6.105369 5.330975 7.211509 13.891259 6.172521 30 C 5.867028 5.286389 6.683483 13.754273 6.114765 31 C 4.884785 4.780504 5.352265 12.531465 5.377480 32 H 2.098956 2.151016 6.376295 9.609607 1.080719 33 H 3.231882 2.148043 6.120383 12.211272 3.147164 34 H 3.246996 4.988283 1.937999 8.134162 4.363472 35 H 5.105907 6.106395 3.316772 10.932315 6.143107 36 H 6.937402 8.959978 3.347606 7.717571 8.244907 37 H 6.873961 9.084594 4.065370 5.634830 8.089756 38 H 8.036572 10.276354 5.828173 3.489839 9.088401 39 H 6.612150 8.655781 4.887886 3.492755 7.471105 40 H 5.152376 7.215982 2.524633 5.646796 6.236291 41 H 4.136820 4.399844 4.942382 10.693280 4.476097 42 H 7.042136 6.038784 8.286356 14.894303 6.981638 43 H 6.665467 5.967915 7.441367 14.662562 6.889508 44 H 3.260247 3.972115 4.039223 10.879027 4.124443 45 H 2.515570 4.194343 2.734792 9.116723 3.750673 46 H 5.640296 6.899310 3.003176 9.652926 6.634611 47 H 6.653134 7.873717 3.486197 10.574165 7.728599 48 H 6.077395 6.861579 4.185592 11.333109 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761206 2.549912 1.563997 0.000000 15 C 5.837060 3.921434 2.559828 1.535487 0.000000 16 C 5.440855 2.967384 2.521408 1.506384 2.487597 17 C 7.217647 4.773400 4.810864 3.917144 4.684918 18 C 6.661516 4.353964 4.257713 3.669281 4.360466 19 C 10.318083 8.893426 8.893362 8.911165 9.277905 20 C 7.362449 5.317668 5.263310 4.931989 5.495736 21 C 8.331487 6.337366 6.493731 6.138069 6.787776 22 C 9.200974 7.409571 7.556355 7.334691 7.902976 23 C 9.203180 7.604137 7.591229 7.529402 7.943147 24 C 8.334759 6.780055 6.573035 6.590072 6.879378 25 C 7.371508 5.594228 5.324930 5.230490 5.568365 26 C 3.217759 2.512150 1.526222 2.538036 3.004366 27 C 3.596458 3.566526 2.532743 3.629379 3.683199 28 C 4.231163 4.701402 3.806290 4.779443 4.687012 29 C 4.541340 5.062997 4.350544 5.133882 5.128776 30 C 4.241785 4.382727 3.848983 4.427801 4.661907 31 C 3.585076 3.107792 2.563064 3.125047 3.627284 32 H 3.130872 4.459240 5.201463 6.632936 7.612544 33 H 1.080514 2.856853 3.532142 4.814541 5.835174 34 H 4.351478 2.648790 1.924642 2.495956 3.085105 35 H 4.879908 2.752047 2.166736 1.092270 2.154949 36 H 8.142251 5.731527 5.869895 4.953888 5.684893 37 H 8.570724 6.485527 6.781893 6.303517 7.067797 38 H 10.029291 8.262016 8.512836 8.264401 8.883791 39 H 8.587115 7.243807 6.918256 7.065652 7.216574 40 H 6.837633 5.128034 4.621412 4.608457 4.789194 41 H 3.895090 3.805300 2.724306 3.871266 3.833703 42 H 5.364968 6.107472 5.433378 6.185747 6.097065 43 H 4.901121 5.065825 4.698199 5.102194 5.375192 44 H 2.739454 1.090525 2.189892 2.811051 4.229416 45 H 3.310250 1.090397 2.180602 2.759723 4.196318 46 H 6.013987 4.218062 2.779551 2.168796 1.091947 47 H 6.795740 4.716549 3.511107 2.172221 1.092441 48 H 5.800292 4.242880 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717082 3.035111 2.503617 3.719898 1.400048 22 C 5.973009 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750361 10.265580 6.752702 27 C 4.883014 7.242768 6.558773 10.508370 7.369648 28 C 6.138797 8.536363 7.912789 11.845051 8.751326 29 C 6.585603 8.990816 8.553175 12.888426 9.542911 30 C 5.873505 8.211968 7.955599 12.700146 9.081655 31 C 4.526806 6.845981 6.597999 11.456120 7.748363 32 H 6.799647 7.999905 7.096284 8.866454 7.171564 33 H 5.699184 7.612368 7.191527 11.226150 8.044364 34 H 2.462896 4.205585 3.185706 7.077226 3.780433 35 H 2.119924 4.266241 4.328777 9.791504 5.699084 36 H 3.490190 1.079737 2.208318 6.610868 2.939438 37 H 4.822911 2.753822 2.728974 4.585131 2.160759 38 H 6.860112 5.077918 4.649084 2.674428 3.403840 39 H 6.179638 5.875499 4.633399 2.675656 3.403791 40 H 3.777274 4.022338 2.685851 4.594618 2.150442 41 H 4.905379 7.146765 6.288539 9.751871 6.912496 42 H 7.650969 10.058721 9.631160 13.907526 10.614998 43 H 6.516477 8.769540 8.653840 13.590467 9.854891 44 H 3.359466 5.097887 4.953248 9.791487 6.061268 45 H 2.575759 3.926630 3.505863 8.032526 4.421629 46 H 2.772000 4.808307 4.204389 8.591988 5.104581 47 H 2.697882 4.501962 4.416667 9.466639 5.610882 48 H 3.440268 5.717018 5.413291 10.251245 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008368 9.045993 9.003601 7.910629 6.707490 27 C 8.683858 9.587457 9.346239 8.140953 7.064471 28 C 10.067078 10.970983 10.707345 9.482116 8.429795 29 C 10.820950 11.824523 11.687957 10.518362 9.384624 30 C 10.294397 11.398299 11.424169 10.348652 9.125601 31 C 8.937418 10.065561 10.151210 9.126053 7.870810 32 H 7.926440 8.358586 8.084683 7.338347 6.851646 33 H 9.043226 9.999682 10.059151 9.171709 8.125492 34 H 5.098512 5.984115 5.823884 4.714521 3.533809 35 H 6.793268 8.061609 8.386629 7.535243 6.162736 36 H 2.942359 4.261481 5.271870 5.280239 4.280308 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245474 9.034169 8.660970 7.402971 6.428268 42 H 11.899074 12.891569 12.727146 11.537991 10.426076 43 H 11.020421 12.176484 12.285883 11.256873 10.001135 44 H 6.998485 8.151130 8.472243 7.719725 6.495231 45 H 5.339964 6.428703 6.725878 6.025080 4.851157 46 H 6.463414 7.450203 7.320502 6.160243 4.928949 47 H 6.816533 7.973391 8.115805 7.142586 5.826640 48 H 7.844930 8.947022 8.939316 7.825658 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571964 5.508186 6.292234 7.062075 7.112973 33 H 3.039458 3.519052 3.894054 3.886000 3.446278 34 H 3.197160 3.608522 4.993064 5.876727 5.635442 35 H 2.757147 4.038900 4.997521 5.053974 4.097897 36 H 7.296656 8.317843 9.606329 10.030241 9.206814 37 H 8.305362 9.121400 10.489989 11.129279 10.478441 38 H 10.017178 10.603366 11.987676 12.810986 12.339048 39 H 8.138878 8.185038 9.473529 10.602755 10.574508 40 H 5.903057 6.145380 7.489163 8.493095 8.325128 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987478 4.922262 4.980830 4.053177 45 H 3.461188 4.469660 5.690330 6.120460 5.429143 46 H 3.332298 3.678790 4.772504 5.478564 5.250823 47 H 4.011279 4.743896 5.668818 5.992890 5.429104 48 H 2.669407 3.205989 3.958333 4.274001 3.879745 31 32 33 34 35 31 C 0.000000 32 H 6.416061 0.000000 33 H 2.987652 4.161771 0.000000 34 H 4.435529 4.999069 4.917503 0.000000 35 H 2.822259 7.126003 4.727873 3.497591 0.000000 36 H 7.843305 8.811910 8.542840 5.245350 5.211424 37 H 9.099598 8.383388 9.217215 5.628646 6.805506 38 H 10.991829 9.103704 10.832838 7.004673 8.928710 39 H 9.428024 7.388041 9.449303 5.000127 8.073207 40 H 7.128107 6.501703 7.550406 2.758973 5.623685 41 H 3.366856 5.163967 4.095542 3.167665 4.521610 42 H 3.386797 7.822885 4.648133 6.929940 6.061524 43 H 2.135387 7.906585 3.970811 6.557120 4.570427 44 H 2.817154 5.159668 2.705666 3.630509 2.567500 45 H 4.112116 4.598774 3.800784 2.535811 3.068471 46 H 4.260264 7.381394 6.168688 2.655962 3.061226 47 H 4.435386 8.581583 6.759708 3.899526 2.514260 48 H 3.079916 7.835949 5.637733 3.749937 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222493 8.794604 10.072376 7.344518 5.464477 42 H 11.094231 12.212374 13.882484 11.581767 9.514909 43 H 9.715163 11.120595 13.085363 11.535272 9.242365 44 H 5.988228 7.000925 8.947565 8.244575 6.076738 45 H 4.832414 5.444009 7.240897 6.600387 4.560030 46 H 5.819325 6.901127 8.477551 6.381353 4.040928 47 H 5.394063 7.007699 8.907852 7.553417 5.155221 48 H 6.714878 8.126434 9.937837 8.087027 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469898 5.977608 4.533249 0.000000 45 H 4.538872 7.175538 6.084897 1.772508 0.000000 46 H 3.518075 6.438928 6.085555 4.762004 4.407702 47 H 4.912416 6.912919 6.010018 4.911738 4.850897 48 H 3.563366 5.175701 4.578550 4.426064 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413580600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989044826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000126 0.000001622 0.000000875 2 9 0.000000227 0.000001638 0.000000915 3 9 -0.000001297 0.000000256 -0.000000209 4 8 -0.000000785 -0.000000005 -0.000000224 5 7 0.000000809 -0.000000552 0.000000601 6 7 0.000000941 -0.000000769 -0.000000465 7 7 0.000002026 -0.000001135 0.000000280 8 7 -0.000000099 0.000000223 0.000000077 9 7 0.000000237 -0.000002873 -0.000001377 10 6 0.000001672 -0.000000911 -0.000000094 11 6 0.000001359 -0.000000280 0.000000351 12 6 0.000001333 0.000000103 0.000000909 13 6 0.000000326 0.000000482 0.000000221 14 6 -0.000000848 0.000000872 0.000000296 15 6 -0.000001257 0.000001062 0.000000192 16 6 -0.000000416 0.000000599 0.000000175 17 6 -0.000000136 0.000000601 0.000000335 18 6 0.000000168 0.000000340 -0.000000107 19 6 -0.000000725 -0.000002446 -0.000001914 20 6 -0.000000152 -0.000000485 -0.000000387 21 6 0.000000253 -0.000000810 -0.000000079 22 6 0.000000396 -0.000001211 -0.000000706 23 6 -0.000000124 -0.000001675 -0.000001075 24 6 -0.000000648 -0.000001648 -0.000001058 25 6 -0.000000281 -0.000000931 -0.000000736 26 6 -0.000000282 0.000000689 0.000000199 27 6 -0.000000845 0.000000387 0.000000048 28 6 -0.000000319 0.000000197 -0.000000407 29 6 -0.000000603 0.000001080 0.000000575 30 6 -0.000000225 0.000001428 0.000000748 31 6 0.000000263 0.000001182 0.000000728 32 1 0.000001659 -0.000001914 -0.000000446 33 1 0.000001188 0.000000162 0.000000585 34 1 -0.000000241 -0.000000119 -0.000000328 35 1 0.000000073 0.000001291 0.000000993 36 1 0.000000176 0.000000709 0.000000599 37 1 0.000000594 -0.000000353 0.000000070 38 1 0.000000474 -0.000001435 -0.000000634 39 1 -0.000000822 -0.000001902 -0.000001478 40 1 -0.000000808 -0.000000862 -0.000000812 41 1 -0.000000643 -0.000000191 -0.000000360 42 1 -0.000000543 0.000001202 0.000000385 43 1 0.000000053 0.000001856 0.000001074 44 1 0.000001191 0.000000712 0.000000816 45 1 0.000000835 0.000000120 0.000000367 46 1 -0.000001481 0.000000702 -0.000000170 47 1 -0.000001432 0.000001605 0.000000316 48 1 -0.000001368 0.000001382 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000000911 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 0.000000535 RMS 0.000000111 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= -8.96D-11 DEPred=-1.22D-12 R= 7.36D+01 Trust test= 7.36D+01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00035 0.00188 0.00365 0.00479 0.00700 Eigenvalues --- 0.00790 0.00998 0.01172 0.01254 0.01373 Eigenvalues --- 0.01553 0.01691 0.01776 0.01821 0.01977 Eigenvalues --- 0.01998 0.02093 0.02120 0.02120 0.02154 Eigenvalues --- 0.02170 0.02222 0.02243 0.02256 0.02301 Eigenvalues --- 0.02335 0.02363 0.02416 0.02642 0.02745 Eigenvalues --- 0.02795 0.03324 0.03958 0.04230 0.04739 Eigenvalues --- 0.04769 0.04892 0.05086 0.05415 0.05496 Eigenvalues --- 0.05668 0.05788 0.06417 0.06512 0.07198 Eigenvalues --- 0.07647 0.07862 0.08514 0.08967 0.11108 Eigenvalues --- 0.12163 0.13025 0.13417 0.13810 0.14235 Eigenvalues --- 0.14892 0.15028 0.15375 0.15528 0.15616 Eigenvalues --- 0.15810 0.15916 0.16021 0.16136 0.16710 Eigenvalues --- 0.16965 0.18113 0.18456 0.19360 0.19847 Eigenvalues --- 0.20377 0.20755 0.21681 0.21746 0.22347 Eigenvalues --- 0.22506 0.22749 0.23212 0.23841 0.24253 Eigenvalues --- 0.24673 0.24851 0.25290 0.25403 0.25999 Eigenvalues --- 0.27646 0.29514 0.29809 0.30668 0.30948 Eigenvalues --- 0.31813 0.32076 0.32817 0.33179 0.33916 Eigenvalues --- 0.34114 0.34476 0.34567 0.35035 0.35214 Eigenvalues --- 0.35373 0.35463 0.35529 0.35572 0.35649 Eigenvalues --- 0.35982 0.36287 0.36333 0.36539 0.37315 Eigenvalues --- 0.37482 0.37988 0.38426 0.39171 0.39880 Eigenvalues --- 0.40673 0.41414 0.42489 0.42907 0.44015 Eigenvalues --- 0.44293 0.45221 0.46021 0.46720 0.47082 Eigenvalues --- 0.47935 0.48936 0.49009 0.49370 0.49767 Eigenvalues --- 0.51345 0.51659 0.53424 0.53949 0.57459 Eigenvalues --- 0.61055 0.65972 1.19214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-6.66663754D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.04029 0.32580 0.01705 0.58456 0.03230 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.199487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926226 6.673689 2 9 0 -2.014838 10.809359 2.836353 3 9 0 2.403560 9.481229 -0.007307 4 8 0 1.073324 8.394742 4.462049 5 7 0 1.118726 11.163834 5.087794 6 7 0 2.143236 10.900675 5.930135 7 7 0 2.713895 12.533221 4.472627 8 7 0 -0.509835 7.358283 6.485082 9 7 0 3.787393 4.284617 11.983379 10 6 0 3.070922 11.746358 5.522150 11 6 0 1.479633 12.132304 4.227393 12 6 0 -0.105597 10.394863 5.142200 13 6 0 -0.065295 9.168647 4.189081 14 6 0 -1.364275 8.316389 4.369070 15 6 0 -1.369614 7.100455 3.431413 16 6 0 -1.497268 7.857338 5.797628 17 6 0 -2.208356 7.236621 8.038626 18 6 0 -0.889750 7.008707 7.764422 19 6 0 2.997205 4.747606 11.271981 20 6 0 0.110850 6.432130 8.681621 21 6 0 -0.107472 6.402890 10.064233 22 6 0 0.833234 5.848456 10.917198 23 6 0 2.017877 5.319977 10.391899 24 6 0 2.251839 5.352219 9.013042 25 6 0 1.301847 5.905460 8.168708 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183263 9.331012 1.991463 28 6 0 1.306140 9.807519 0.696396 29 6 0 0.343038 10.607141 0.103590 30 6 0 -0.785387 10.935816 0.846438 31 6 0 -0.906450 10.458284 2.140033 32 1 0 4.037449 11.801977 6.002448 33 1 0 0.820425 12.508991 3.458587 34 1 0 0.916332 7.957459 5.317653 35 1 0 -2.220436 8.952051 4.132484 36 1 0 -2.756604 7.023041 8.943966 37 1 0 -1.010513 6.831403 10.484953 38 1 0 0.658960 5.831182 11.986853 39 1 0 3.171044 4.943586 8.609180 40 1 0 1.477139 5.927188 7.099631 41 1 0 1.959030 8.713490 2.423642 42 1 0 0.474332 10.962673 -0.911103 43 1 0 -1.570786 11.558099 0.434470 44 1 0 -0.944905 11.045777 4.894982 45 1 0 -0.214877 10.059252 6.173892 46 1 0 -0.487705 6.482563 3.612506 47 1 0 -2.263830 6.495550 3.598427 48 1 0 -1.362000 7.422325 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651716 4.243820 4.788019 0.000000 5 N 5.467723 3.874772 5.517428 2.839276 0.000000 6 N 5.980954 5.183570 6.110303 3.095107 1.352187 7 N 7.656851 5.292447 5.429619 4.451808 2.190483 8 N 2.553376 5.242917 7.426027 2.770073 4.368849 9 N 9.349627 12.645403 13.141397 8.990534 10.099232 10 C 7.258071 5.827214 6.012576 4.043210 2.083043 11 C 6.608463 3.987041 5.080799 3.766898 1.344796 12 C 4.095300 3.022241 5.800691 2.419286 1.446805 13 C 4.035224 2.884879 4.878793 1.403529 2.488044 14 C 2.848383 2.997892 5.891188 2.440629 3.845752 15 C 3.718425 3.811349 5.632914 2.950481 5.044451 16 C 1.733992 4.213247 7.179884 2.946272 4.275536 17 C 1.718385 6.313917 9.541754 4.990247 5.932949 18 C 2.539957 6.324290 8.795398 4.084167 5.335110 19 C 8.192654 11.533656 12.246711 7.961035 9.107185 20 C 3.986522 7.605645 9.489520 4.752156 6.026643 21 C 4.705036 8.677399 10.826697 6.061866 6.995362 22 C 6.079277 9.900612 11.619284 6.943354 7.894093 23 C 6.761465 10.172629 11.207509 6.746072 7.943089 24 C 6.292606 9.280969 9.921614 5.599766 7.103969 25 C 4.975589 7.967599 8.991502 4.470802 6.097218 26 C 5.263411 2.374592 3.622208 2.357376 2.980395 27 C 6.428861 3.623147 2.346651 2.644330 3.598704 28 C 7.598822 4.075782 1.343872 4.028683 4.599902 29 C 7.840702 3.615033 2.350686 4.942084 5.074829 30 C 6.919830 2.342500 3.607503 4.794216 4.654755 31 C 5.596004 1.355226 4.064710 3.683676 3.645331 32 H 8.055213 6.902146 6.646248 4.771594 3.124541 33 H 6.773028 3.363724 4.866834 4.242398 2.133717 34 H 4.137099 4.783507 5.734885 0.973612 3.220969 35 H 2.847015 2.274163 6.228903 3.356793 4.117597 36 H 2.454659 7.224220 10.620511 6.052891 6.858164 37 H 4.432948 8.679510 11.347466 6.562148 7.241060 38 H 6.778577 10.754678 12.658055 7.960290 8.731872 39 H 7.115231 9.727600 9.768474 5.788748 7.436643 40 H 4.914428 7.362407 7.999877 3.634382 5.621247 41 H 6.572389 4.511610 2.587768 2.245257 3.715912 42 H 8.874975 4.501433 2.594888 5.985301 6.036760 43 H 7.357885 2.554767 4.505993 5.763639 5.389095 44 H 4.133567 2.332081 6.139418 3.359860 2.075978 45 H 3.537304 3.865448 6.737770 2.713017 2.044067 46 H 4.210340 4.653570 5.518555 2.610549 5.164436 47 H 3.469068 4.387677 6.610607 3.935654 5.954224 48 H 4.613155 3.478438 4.914710 3.343577 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420467 0.000000 9 N 9.116865 11.207286 7.625278 0.000000 10 C 1.319937 1.359456 5.744934 9.896382 0.000000 11 C 2.203772 1.320711 5.643263 11.272411 2.087475 12 C 2.435967 3.601449 3.344781 9.964547 3.472920 13 C 3.302847 4.373174 2.957474 9.972363 4.272883 14 C 4.627968 5.867186 2.474983 10.038554 5.724095 15 C 5.746772 6.875618 3.182858 10.375923 6.758251 16 C 4.746865 6.430661 1.302564 8.885691 6.005725 17 C 6.066908 8.062188 2.305054 7.760439 7.385199 18 C 5.264126 7.371732 1.379583 6.862647 6.569631 19 C 8.192974 10.340565 6.483005 1.159674 9.058064 20 C 5.627536 7.855876 2.463289 5.387985 6.854583 21 C 6.510493 8.763968 3.726257 4.831168 7.699699 22 C 7.218851 9.473936 4.871043 3.508474 8.300545 23 C 7.146135 9.356982 5.080083 2.595374 8.131527 24 C 6.348344 8.508564 4.247554 3.510072 7.330910 25 C 5.538169 7.718945 2.868359 4.832886 6.652067 26 C 4.004152 4.280314 4.423047 11.315674 4.599583 27 C 4.347243 4.330491 5.191421 11.492866 4.675779 28 C 5.411815 4.865300 6.542585 12.808398 5.491945 29 C 6.105367 5.330969 7.211512 13.891266 6.172517 30 C 5.867030 5.286390 6.683486 13.754280 6.114767 31 C 4.884789 4.780508 5.352267 12.531472 5.377485 32 H 2.098956 2.151015 6.376295 9.609618 1.080719 33 H 3.231882 2.148044 6.120381 12.211278 3.147164 34 H 3.246991 4.988276 1.938003 8.134166 4.363466 35 H 5.105909 6.106397 3.316771 10.932314 6.143109 36 H 6.937410 8.959984 3.347606 7.717571 8.244915 37 H 6.873971 9.084604 4.065372 5.634829 8.089766 38 H 8.036584 10.276366 5.828174 3.489838 9.088414 39 H 6.612154 8.655786 4.887885 3.492756 7.471111 40 H 5.152376 7.215982 2.524633 5.646796 6.236292 41 H 4.136810 4.399830 4.942386 10.693287 4.476085 42 H 7.042132 6.038775 8.286360 14.894310 6.981632 43 H 6.665470 5.967919 7.441369 14.662568 6.889513 44 H 3.260246 3.972114 4.039222 10.879030 4.124442 45 H 2.515573 4.194346 2.734789 9.116727 3.750677 46 H 5.640298 6.899312 3.003177 9.652924 6.634614 47 H 6.653136 7.873719 3.486199 10.574164 7.728602 48 H 6.077397 6.861580 4.185592 11.333109 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559830 1.535487 0.000000 16 C 5.440855 2.967383 2.521408 1.506384 2.487597 17 C 7.217650 4.773402 4.810866 3.917144 4.684916 18 C 6.661516 4.353963 4.257714 3.669281 4.360465 19 C 10.318091 8.893430 8.893367 8.911167 9.277904 20 C 7.362452 5.317668 5.263313 4.931990 5.495736 21 C 8.331494 6.337370 6.493736 6.138071 6.787775 22 C 9.200982 7.409576 7.556360 7.334693 7.902975 23 C 9.203186 7.604140 7.591233 7.529403 7.943146 24 C 8.334764 6.780057 6.573038 6.590072 6.879377 25 C 7.371510 5.594228 5.324932 5.230491 5.568364 26 C 3.217758 2.512151 1.526223 2.538038 3.004370 27 C 3.596450 3.566522 2.532742 3.629383 3.683208 28 C 4.231154 4.701399 3.806290 4.779448 4.687022 29 C 4.541335 5.062996 4.350545 5.133885 5.128784 30 C 4.241786 4.382730 3.848985 4.427804 4.661911 31 C 3.585081 3.107796 2.563065 3.125048 3.627285 32 H 3.130872 4.459240 5.201464 6.632938 7.612546 33 H 1.080514 2.856853 3.532141 4.814541 5.835176 34 H 4.351471 2.648785 1.924641 2.495958 3.085110 35 H 4.879910 2.752049 2.166737 1.092269 2.154949 36 H 8.142256 5.731531 5.869898 4.953888 5.684890 37 H 8.570732 6.485532 6.781899 6.303520 7.067798 38 H 10.029301 8.262022 8.512842 8.264403 8.883790 39 H 8.587118 7.243807 6.918259 7.065653 7.216573 40 H 6.837633 5.128032 4.621414 4.608457 4.789194 41 H 3.895077 3.805293 2.724305 3.871270 3.833714 42 H 5.364961 6.107471 5.433379 6.185751 6.097074 43 H 4.901125 5.065829 4.698200 5.102196 5.375195 44 H 2.739452 1.090524 2.189891 2.811052 4.229417 45 H 3.310252 1.090397 2.180602 2.759723 4.196318 46 H 6.013990 4.218064 2.779553 2.168796 1.091947 47 H 6.795742 4.716550 3.511108 2.172221 1.092441 48 H 5.800294 4.242882 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596481 2.537591 1.474752 4.228313 0.000000 21 C 4.717083 3.035112 2.503618 3.719898 1.400049 22 C 5.973010 4.411853 3.775560 2.453673 2.420810 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866605 6.243164 5.750363 10.265586 6.752706 27 C 4.883016 7.242771 6.558776 10.508377 7.369653 28 C 6.138800 8.536366 7.912792 11.845059 8.751331 29 C 6.585606 8.990818 8.553177 12.888433 9.542916 30 C 5.873507 8.211970 7.955601 12.700153 9.081658 31 C 4.526807 6.845982 6.598001 11.456126 7.748367 32 H 6.799648 7.999910 7.096286 8.866466 7.171568 33 H 5.699183 7.612369 7.191526 11.226156 8.044366 34 H 2.462898 4.205589 3.185710 7.077231 3.780438 35 H 2.119922 4.266239 4.328774 9.791503 5.699082 36 H 3.490190 1.079737 2.208319 6.610868 2.939438 37 H 4.822914 2.753824 2.728976 4.585130 2.160759 38 H 6.860113 5.077919 4.649085 2.674428 3.403840 39 H 6.179637 5.875499 4.633399 2.675656 3.403792 40 H 3.777273 4.022338 2.685851 4.594618 2.150442 41 H 4.905382 7.146768 6.288543 9.751878 6.912501 42 H 7.650972 10.058724 9.631163 13.907533 10.615003 43 H 6.516479 8.769541 8.653842 13.590474 9.854895 44 H 3.359466 5.097889 4.953248 9.791490 6.061269 45 H 2.575757 3.926631 3.505861 8.032531 4.421630 46 H 2.772000 4.808304 4.204388 8.591986 5.104580 47 H 2.697882 4.501958 4.416666 9.466637 5.610881 48 H 3.440267 5.717015 5.413290 10.251244 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008374 9.045999 9.003607 7.910635 6.707494 27 C 8.683865 9.587463 9.346245 8.140959 7.064476 28 C 10.067084 10.970990 10.707352 9.482123 8.429801 29 C 10.820956 11.824529 11.687964 10.518368 9.384628 30 C 10.294403 11.398306 11.424175 10.348658 9.125605 31 C 8.937423 10.065567 10.151216 9.126058 7.870814 32 H 7.926450 8.358598 8.084693 7.338355 6.851650 33 H 9.043231 9.999689 10.059157 9.171712 8.125493 34 H 5.098518 5.984121 5.823890 4.714526 3.533814 35 H 6.793267 8.061609 8.386629 7.535242 6.162735 36 H 2.942360 4.261482 5.271870 5.280238 4.280308 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245480 9.034176 8.660977 7.402977 6.428274 42 H 11.899080 12.891576 12.727152 11.537997 10.426080 43 H 11.020426 12.176490 12.285889 11.256878 10.001139 44 H 6.998489 8.151135 8.472246 7.719727 6.495231 45 H 5.339969 6.428708 6.725883 6.025082 4.851157 46 H 6.463413 7.450202 7.320501 6.160241 4.928948 47 H 6.816532 7.973390 8.115803 7.142585 5.826640 48 H 7.844929 8.947022 8.939314 7.825657 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571965 5.508179 6.292225 7.062070 7.112975 33 H 3.039455 3.519042 3.894043 3.885993 3.446278 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757149 4.038904 4.997526 5.053979 4.097900 36 H 7.296659 8.317847 9.606332 10.030244 9.206816 37 H 8.305368 9.121407 10.489996 11.129286 10.478448 38 H 10.017185 10.603373 11.987683 12.810993 12.339055 39 H 8.138883 8.185044 9.473535 10.602761 10.574513 40 H 5.903060 6.145385 7.489168 8.493099 8.325131 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987472 4.922257 4.980827 4.053177 45 H 3.461188 4.469658 5.690328 6.120459 5.429145 46 H 3.332303 3.678800 4.772516 5.478573 5.250829 47 H 4.011282 4.743904 5.668828 5.992898 5.429107 48 H 2.669410 3.205997 3.958344 4.274011 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987655 4.161771 0.000000 34 H 4.435530 4.999063 4.917496 0.000000 35 H 2.822261 7.126005 4.727874 3.497592 0.000000 36 H 7.843307 8.811918 8.542843 5.245355 5.211422 37 H 9.099604 8.383399 9.217222 5.628653 6.805507 38 H 10.991836 9.103718 10.832846 7.004680 8.928710 39 H 9.428028 7.388047 9.449306 5.000131 8.073206 40 H 7.128109 6.501703 7.550405 2.758977 5.623684 41 H 3.366856 5.163954 4.095529 3.167664 4.521613 42 H 3.386798 7.822878 4.648125 6.929940 6.061529 43 H 2.135387 7.906589 3.970815 6.557121 4.570431 44 H 2.817156 5.159667 2.705664 3.630504 2.567502 45 H 4.112119 4.598778 3.800784 2.535807 3.068469 46 H 4.260267 7.381395 6.168690 2.655968 3.061226 47 H 4.435387 8.581585 6.759709 3.899532 2.514259 48 H 3.079917 7.835950 5.637734 3.749939 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794611 10.072383 7.344524 5.464483 42 H 11.094234 12.212381 13.882491 11.581772 9.514914 43 H 9.715165 11.120601 13.085370 11.535277 9.242369 44 H 5.988233 7.000931 8.947571 8.244576 6.076736 45 H 4.832418 5.444015 7.240904 6.600389 4.560029 46 H 5.819320 6.901127 8.477549 6.381352 4.040928 47 H 5.394057 7.007699 8.907849 7.553416 5.155222 48 H 6.714875 8.126435 9.937837 8.087026 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469890 5.977605 4.533251 0.000000 45 H 4.538868 7.175537 6.084899 1.772507 0.000000 46 H 3.518089 6.438939 6.085559 4.762005 4.407702 47 H 4.912426 6.912929 6.010020 4.911739 4.850897 48 H 3.563376 5.175712 4.578554 4.426065 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408694542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4984158822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2538 536. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 2 cycles NFock= 2 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 0.000000292 0.000001316 0.000000752 2 9 0.000000439 0.000001655 0.000001121 3 9 -0.000001063 -0.000000050 -0.000000483 4 8 -0.000000463 -0.000000209 0.000000078 5 7 0.000001340 0.000000030 0.000000205 6 7 0.000001328 -0.000001060 -0.000000028 7 7 0.000001437 -0.000000876 0.000000150 8 7 -0.000000011 0.000000238 -0.000000035 9 7 0.000000182 -0.000003101 -0.000001425 10 6 0.000001407 -0.000001497 0.000000000 11 6 0.000001295 -0.000000528 0.000000273 12 6 0.000000758 0.000000206 0.000000383 13 6 0.000000013 0.000000601 0.000000007 14 6 -0.000000284 0.000000957 0.000000742 15 6 -0.000001047 0.000001281 0.000000206 16 6 -0.000000736 0.000000874 0.000000077 17 6 0.000000133 0.000000740 0.000000546 18 6 -0.000000247 -0.000000131 0.000000221 19 6 -0.000000612 -0.000002107 -0.000001874 20 6 -0.000000008 -0.000000584 -0.000000212 21 6 0.000000284 -0.000000697 -0.000000365 22 6 0.000000440 -0.000001345 -0.000000863 23 6 -0.000000133 -0.000001703 -0.000001094 24 6 -0.000000537 -0.000001623 -0.000000773 25 6 -0.000000647 -0.000000931 -0.000000696 26 6 -0.000000354 0.000000646 0.000000276 27 6 -0.000000546 0.000000249 0.000000000 28 6 -0.000000639 0.000000557 0.000000024 29 6 -0.000000466 0.000001009 0.000000326 30 6 -0.000000161 0.000001394 0.000000935 31 6 0.000000084 0.000001225 0.000000747 32 1 0.000001696 -0.000001825 -0.000000365 33 1 0.000001296 0.000000180 0.000000634 34 1 -0.000000223 -0.000000260 -0.000000495 35 1 -0.000000208 0.000001521 0.000000712 36 1 0.000000322 0.000000854 0.000000526 37 1 0.000000537 -0.000000288 -0.000000006 38 1 0.000000521 -0.000001401 -0.000000626 39 1 -0.000000851 -0.000001930 -0.000001467 40 1 -0.000000791 -0.000000814 -0.000000926 41 1 -0.000000777 -0.000000176 -0.000000468 42 1 -0.000000630 0.000001153 0.000000425 43 1 0.000000061 0.000001867 0.000001089 44 1 0.000000946 0.000000817 0.000000823 45 1 0.000001051 0.000000112 0.000000538 46 1 -0.000001523 0.000000754 -0.000000177 47 1 -0.000001543 0.000001515 0.000000341 48 1 -0.000001364 0.000001385 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000906 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 0.000000559 RMS 0.000000089 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= -3.91D-11 DEPred=-1.20D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00001 0.00176 0.00220 0.00383 0.00546 Eigenvalues --- 0.00657 0.00997 0.01032 0.01155 0.01446 Eigenvalues --- 0.01532 0.01597 0.01720 0.01768 0.01929 Eigenvalues --- 0.01993 0.02101 0.02116 0.02125 0.02161 Eigenvalues --- 0.02171 0.02225 0.02238 0.02302 0.02306 Eigenvalues --- 0.02353 0.02394 0.02483 0.02646 0.02792 Eigenvalues --- 0.03052 0.03310 0.03547 0.04210 0.04603 Eigenvalues --- 0.04692 0.04826 0.04983 0.05131 0.05520 Eigenvalues --- 0.05638 0.05741 0.05888 0.06525 0.06768 Eigenvalues --- 0.07414 0.07730 0.08383 0.08674 0.11355 Eigenvalues --- 0.11922 0.12597 0.13121 0.13618 0.14186 Eigenvalues --- 0.14353 0.14723 0.14988 0.15379 0.15552 Eigenvalues --- 0.15721 0.15884 0.15970 0.16067 0.16161 Eigenvalues --- 0.16955 0.17703 0.18317 0.18590 0.19720 Eigenvalues --- 0.20372 0.20876 0.21388 0.21629 0.22121 Eigenvalues --- 0.22304 0.22720 0.22976 0.23482 0.24057 Eigenvalues --- 0.24677 0.24826 0.25060 0.25250 0.26296 Eigenvalues --- 0.27223 0.27384 0.28483 0.29877 0.31280 Eigenvalues --- 0.31986 0.32271 0.32446 0.33060 0.33387 Eigenvalues --- 0.33839 0.34307 0.34391 0.34906 0.35037 Eigenvalues --- 0.35395 0.35445 0.35533 0.35549 0.35638 Eigenvalues --- 0.35731 0.35887 0.36330 0.36482 0.36866 Eigenvalues --- 0.36997 0.37595 0.38166 0.38360 0.40045 Eigenvalues --- 0.40758 0.41341 0.42291 0.42577 0.44087 Eigenvalues --- 0.44550 0.44808 0.45866 0.46615 0.46737 Eigenvalues --- 0.47496 0.48085 0.48892 0.49147 0.49836 Eigenvalues --- 0.51403 0.52120 0.52845 0.53883 0.57666 Eigenvalues --- 0.59957 0.65355 1.20295 Eigenvalue 1 is 6.22D-06 Eigenvector: D13 D12 D62 D56 D60 1 0.28666 0.23074 -0.22629 -0.19831 -0.19811 D9 D19 D61 D54 D55 1 -0.19721 -0.19627 -0.19406 -0.17013 -0.16608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-4.42368012D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14981 0.09328 0.26946 0.00977 0.47768 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12810 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24830 0.00000 0.00000 0.00000 0.00000 1.24831 D6 -0.86634 0.00000 0.00000 0.00000 0.00000 -0.86633 D7 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08552 0.00000 0.00000 0.00000 0.00000 3.08553 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D12 -3.08009 0.00000 0.00000 0.00000 0.00000 -3.08009 D13 0.06785 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83219 0.00000 0.00000 0.00000 0.00000 2.83219 D74 -0.30761 0.00000 0.00000 0.00000 0.00000 -0.30761 D75 -0.32107 0.00000 0.00001 0.00000 0.00000 -0.32106 D76 2.82232 0.00000 0.00001 0.00000 0.00000 2.82232 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.745881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926229 6.673688 2 9 0 -2.014835 10.809363 2.836356 3 9 0 2.403555 9.481223 -0.007310 4 8 0 1.073324 8.394741 4.462049 5 7 0 1.118726 11.163833 5.087797 6 7 0 2.143234 10.900674 5.930140 7 7 0 2.713894 12.533222 4.472633 8 7 0 -0.509836 7.358282 6.485080 9 7 0 3.787397 4.284621 11.983376 10 6 0 3.070920 11.746359 5.522157 11 6 0 1.479633 12.132303 4.227397 12 6 0 -0.105596 10.394861 5.142202 13 6 0 -0.065294 9.168647 4.189081 14 6 0 -1.364274 8.316388 4.369068 15 6 0 -1.369612 7.100455 3.431411 16 6 0 -1.497269 7.857337 5.797625 17 6 0 -2.208355 7.236626 8.038626 18 6 0 -0.889750 7.008708 7.764421 19 6 0 2.997206 4.747609 11.271979 20 6 0 0.110850 6.432131 8.681620 21 6 0 -0.107472 6.402892 10.064232 22 6 0 0.833235 5.848459 10.917197 23 6 0 2.017877 5.319979 10.391898 24 6 0 2.251838 5.352219 9.013041 25 6 0 1.301846 5.905460 8.168707 26 6 0 0.057831 9.654020 2.747343 27 6 0 1.183263 9.331011 1.991463 28 6 0 1.306138 9.807516 0.696394 29 6 0 0.343036 10.607138 0.103589 30 6 0 -0.785387 10.935816 0.846438 31 6 0 -0.906449 10.458286 2.140034 32 1 0 4.037446 11.801978 6.002457 33 1 0 0.820426 12.508990 3.458590 34 1 0 0.916332 7.957456 5.317651 35 1 0 -2.220435 8.952051 4.132482 36 1 0 -2.756603 7.023048 8.943967 37 1 0 -1.010512 6.831405 10.484952 38 1 0 0.658961 5.831185 11.986852 39 1 0 3.171042 4.943584 8.609178 40 1 0 1.477137 5.927187 7.099629 41 1 0 1.959030 8.713489 2.423641 42 1 0 0.474327 10.962668 -0.911105 43 1 0 -1.570787 11.558098 0.434470 44 1 0 -0.944905 11.045775 4.894987 45 1 0 -0.214874 10.059248 6.173894 46 1 0 -0.487705 6.482562 3.612506 47 1 0 -2.263830 6.495551 3.598422 48 1 0 -1.361995 7.422324 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727356 5.419646 0.000000 4 O 4.651715 4.243819 4.788019 0.000000 5 N 5.467719 3.874770 5.517434 2.839276 0.000000 6 N 5.980949 5.183568 6.110313 3.095109 1.352187 7 N 7.656846 5.292444 5.429632 4.451809 2.190482 8 N 2.553376 5.242916 7.426026 2.770072 4.368848 9 N 9.349628 12.645399 13.141395 8.990531 10.099226 10 C 7.258066 5.827212 6.012589 4.043212 2.083043 11 C 6.608458 3.987038 5.080807 3.766897 1.344796 12 C 4.095295 3.022239 5.800694 2.419285 1.446805 13 C 4.035222 2.884878 4.878793 1.403529 2.488044 14 C 2.848383 2.997893 5.891186 2.440629 3.845752 15 C 3.718427 3.811352 5.632909 2.950480 5.044451 16 C 1.733991 4.213246 7.179883 2.946272 4.275535 17 C 1.718385 6.313914 9.541752 4.990246 5.932944 18 C 2.539957 6.324288 8.795397 4.084166 5.335106 19 C 8.192654 11.533653 12.246709 7.961033 9.107180 20 C 3.986522 7.605643 9.489519 4.752155 6.026639 21 C 4.705036 8.677396 10.826696 6.061864 6.995357 22 C 6.079277 9.900609 11.619283 6.943352 7.894087 23 C 6.761465 10.172626 11.207508 6.746070 7.943084 24 C 6.292606 9.280967 9.921614 5.599765 7.103966 25 C 4.975589 7.967597 8.991502 4.470801 6.097215 26 C 5.263409 2.374592 3.622209 2.357376 2.980396 27 C 6.428859 3.623147 2.346651 2.644330 3.598707 28 C 7.598820 4.075782 1.343872 4.028683 4.599907 29 C 7.840698 3.615033 2.350686 4.942084 5.074834 30 C 6.919826 2.342499 3.607503 4.794216 4.654757 31 C 5.596001 1.355226 4.064710 3.683676 3.645331 32 H 8.055208 6.902143 6.646263 4.771597 3.124541 33 H 6.773023 3.363720 4.866841 4.242397 2.133717 34 H 4.137098 4.783506 5.734885 0.973612 3.220970 35 H 2.847015 2.274164 6.228899 3.356792 4.117597 36 H 2.454659 7.224217 10.620509 6.052890 6.858157 37 H 4.432947 8.679506 11.347465 6.562146 7.241054 38 H 6.778577 10.754674 12.658053 7.960288 8.731865 39 H 7.115230 9.727598 9.768473 5.788747 7.436640 40 H 4.914427 7.362405 7.999876 3.634381 5.621245 41 H 6.572388 4.511610 2.587768 2.245257 3.715915 42 H 8.874971 4.501432 2.594888 5.985301 6.036766 43 H 7.357881 2.554768 4.505993 5.763639 5.389098 44 H 4.133560 2.332081 6.139424 3.359861 2.075979 45 H 3.537301 3.865448 6.737772 2.713015 2.044066 46 H 4.210339 4.653573 5.518553 2.610549 5.164437 47 H 3.469073 4.387678 6.610600 3.935654 5.954224 48 H 4.613157 3.478443 4.914701 3.343574 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460413 6.420465 0.000000 9 N 9.116858 11.207278 7.625278 0.000000 10 C 1.319937 1.359456 5.744933 9.896374 0.000000 11 C 2.203772 1.320711 5.643261 11.272405 2.087475 12 C 2.435966 3.601449 3.344778 9.964541 3.472920 13 C 3.302848 4.373174 2.957474 9.972361 4.272884 14 C 4.627969 5.867186 2.474983 10.038553 5.724095 15 C 5.746773 6.875618 3.182858 10.375922 6.758252 16 C 4.746865 6.430660 1.302565 8.885691 6.005725 17 C 6.066902 8.062182 2.305054 7.760440 7.385192 18 C 5.264123 7.371728 1.379584 6.862648 6.569627 19 C 8.192968 10.340558 6.483005 1.159675 9.058056 20 C 5.627531 7.855872 2.463289 5.387986 6.854578 21 C 6.510487 8.763962 3.726257 4.831169 7.699692 22 C 7.218844 9.473929 4.871043 3.508476 8.300537 23 C 7.146129 9.356976 5.080083 2.595374 8.131521 24 C 6.348340 8.508560 4.247554 3.510071 7.330906 25 C 5.538166 7.718942 2.868359 4.832885 6.652064 26 C 4.004154 4.280316 4.423046 11.315671 4.599585 27 C 4.347248 4.330496 5.191420 11.492863 4.675785 28 C 5.411822 4.865309 6.542583 12.808395 5.491954 29 C 6.105373 5.330977 7.211510 13.891263 6.172525 30 C 5.867033 5.286394 6.683484 13.754277 6.114772 31 C 4.884790 4.780509 5.352265 12.531468 5.377486 32 H 2.098956 2.151015 6.376294 9.609609 1.080719 33 H 3.231882 2.148044 6.120378 12.211271 3.147164 34 H 3.246993 4.988278 1.938003 8.134164 4.363469 35 H 5.105910 6.106397 3.316771 10.932314 6.143109 36 H 6.937401 8.959976 3.347606 7.717573 8.244906 37 H 6.873964 9.084596 4.065372 5.634831 8.089759 38 H 8.036576 10.276358 5.828174 3.489840 9.088405 39 H 6.612152 8.655783 4.887885 3.492755 7.471108 40 H 5.152375 7.215981 2.524632 5.646796 6.236291 41 H 4.136816 4.399835 4.942385 10.693285 4.476092 42 H 7.042139 6.038786 8.286358 14.894307 6.981642 43 H 6.665474 5.967924 7.441367 14.662565 6.889517 44 H 3.260245 3.972114 4.039219 10.879024 4.124441 45 H 2.515569 4.194344 2.734786 9.116719 3.750674 46 H 5.640300 6.899315 3.003174 9.652922 6.634617 47 H 6.653137 7.873719 3.486200 10.574167 7.728603 48 H 6.077397 6.861580 4.185591 11.333106 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559830 1.535488 0.000000 16 C 5.440854 2.967382 2.521408 1.506383 2.487596 17 C 7.217644 4.773396 4.810864 3.917144 4.684918 18 C 6.661512 4.353959 4.257713 3.669281 4.360465 19 C 10.318085 8.893425 8.893365 8.911166 9.277903 20 C 7.362448 5.317664 5.263312 4.931989 5.495736 21 C 8.331488 6.337365 6.493734 6.138070 6.787776 22 C 9.200976 7.409570 7.556358 7.334692 7.902975 23 C 9.203181 7.604135 7.591231 7.529402 7.943145 24 C 8.334760 6.780053 6.573037 6.590072 6.879376 25 C 7.371507 5.594224 5.324931 5.230490 5.568363 26 C 3.217758 2.512152 1.526222 2.538037 3.004370 27 C 3.596453 3.566524 2.532742 3.629382 3.683206 28 C 4.231160 4.701402 3.806290 4.779446 4.687019 29 C 4.541340 5.062999 4.350544 5.133883 5.128781 30 C 4.241789 4.382731 3.848984 4.427802 4.661909 31 C 3.585081 3.107797 2.563065 3.125047 3.627286 32 H 3.130872 4.459239 5.201466 6.632939 7.612547 33 H 1.080514 2.856853 3.532139 4.814540 5.835175 34 H 4.351472 2.648785 1.924641 2.495958 3.085108 35 H 4.879909 2.752050 2.166736 1.092269 2.154949 36 H 8.142248 5.731524 5.869896 4.953888 5.684892 37 H 8.570726 6.485527 6.781897 6.303519 7.067798 38 H 10.029294 8.262016 8.512839 8.264402 8.883790 39 H 8.587115 7.243804 6.918258 7.065652 7.216571 40 H 6.837631 5.128029 4.621412 4.608456 4.789192 41 H 3.895079 3.805295 2.724305 3.871269 3.833711 42 H 5.364968 6.107475 5.433378 6.185748 6.097069 43 H 4.901129 5.065831 4.698200 5.102195 5.375194 44 H 2.739453 1.090525 2.189892 2.811052 4.229419 45 H 3.310252 1.090397 2.180602 2.759724 4.196318 46 H 6.013991 4.218064 2.779555 2.168797 1.091947 47 H 6.795741 4.716551 3.511108 2.172221 1.092441 48 H 5.800293 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035112 2.503618 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454369 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750362 10.265584 6.752705 27 C 4.883015 7.242769 6.558775 10.508375 7.369652 28 C 6.138799 8.536364 7.912791 11.845057 8.751330 29 C 6.585604 8.990815 8.553176 12.888430 9.542914 30 C 5.873505 8.211967 7.955599 12.700150 9.081656 31 C 4.526806 6.845979 6.597999 11.456123 7.748365 32 H 6.799648 7.999904 7.096282 8.866459 7.171564 33 H 5.699182 7.612363 7.191522 11.226151 8.044362 34 H 2.462899 4.205588 3.185709 7.077230 3.780437 35 H 2.119922 4.266239 4.328775 9.791503 5.699083 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822914 2.753823 2.728975 4.585131 2.160759 38 H 6.860113 5.077919 4.649085 2.674429 3.403839 39 H 6.179637 5.875499 4.633399 2.675656 3.403791 40 H 3.777273 4.022338 2.685850 4.594618 2.150442 41 H 4.905382 7.146767 6.288542 9.751877 6.912501 42 H 7.650969 10.058721 9.631161 13.907531 10.615001 43 H 6.516476 8.769538 8.653840 13.590471 9.854893 44 H 3.359464 5.097881 4.953243 9.791485 6.061264 45 H 2.575757 3.926625 3.505856 8.032524 4.421624 46 H 2.771998 4.808303 4.204386 8.591984 5.104578 47 H 2.697883 4.501963 4.416669 9.466640 5.610884 48 H 3.440267 5.717017 5.413291 10.251242 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008372 9.045996 9.003605 7.910633 6.707493 27 C 8.683863 9.587461 9.346244 8.140958 7.064475 28 C 10.067082 10.970988 10.707351 9.482122 8.429800 29 C 10.820954 11.824527 11.687962 10.518366 9.384627 30 C 10.294400 11.398303 11.424172 10.348656 9.125603 31 C 8.937421 10.065564 10.151213 9.126056 7.870812 32 H 7.926443 8.358590 8.084687 7.338351 6.851648 33 H 9.043226 9.999683 10.059152 9.171708 8.125489 34 H 5.098517 5.984120 5.823888 4.714525 3.533813 35 H 6.793268 8.061609 8.386628 7.535242 6.162734 36 H 2.942360 4.261482 5.271870 5.280239 4.280308 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245479 9.034174 8.660975 7.402976 6.428274 42 H 11.899078 12.891574 12.727151 11.537996 10.426079 43 H 11.020424 12.176487 12.285886 11.256876 10.001137 44 H 6.998482 8.151128 8.472240 7.719722 6.495227 45 H 5.339963 6.428701 6.725876 6.025076 4.851152 46 H 6.463411 7.450199 7.320498 6.160239 4.928945 47 H 6.816535 7.973393 8.115805 7.142587 5.826642 48 H 7.844929 8.947021 8.939313 7.825654 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508186 6.292235 7.062079 7.112980 33 H 3.039454 3.519043 3.894047 3.885998 3.446281 34 H 3.197160 3.608522 4.993064 5.876727 5.635442 35 H 2.757148 4.038902 4.997523 5.053976 4.097897 36 H 7.296656 8.317845 9.606330 10.030241 9.206813 37 H 8.305366 9.121405 10.489994 11.129283 10.478445 38 H 10.017183 10.603371 11.987681 12.810991 12.339052 39 H 8.138882 8.185043 9.473534 10.602759 10.574512 40 H 5.903059 6.145384 7.489167 8.493098 8.325129 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922262 4.980832 4.053181 45 H 3.461189 4.469658 5.690330 6.120462 5.429147 46 H 3.332306 3.678802 4.772516 5.478573 5.250830 47 H 4.011281 4.743902 5.668823 5.992892 5.429103 48 H 2.669409 3.205992 3.958338 4.274005 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416067 0.000000 33 H 2.987654 4.161772 0.000000 34 H 4.435530 4.999066 4.917496 0.000000 35 H 2.822259 7.126006 4.727873 3.497592 0.000000 36 H 7.843304 8.811909 8.542836 5.245354 5.211422 37 H 9.099601 8.383390 9.217216 5.628652 6.805507 38 H 10.991833 9.103709 10.832839 7.004678 8.928710 39 H 9.428027 7.388045 9.449303 5.000129 8.073205 40 H 7.128108 6.501703 7.550402 2.758975 5.623683 41 H 3.366856 5.163962 4.095530 3.167664 4.521612 42 H 3.386797 7.822889 4.648132 6.929940 6.061525 43 H 2.135388 7.906594 3.970818 6.557120 4.570428 44 H 2.817159 5.159666 2.705665 3.630504 2.567503 45 H 4.112120 4.598774 3.800784 2.535805 3.068472 46 H 4.260270 7.381399 6.168690 2.655965 3.061226 47 H 4.435386 8.581587 6.759707 3.899531 2.514259 48 H 3.079919 7.835951 5.637733 3.749936 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794609 10.072381 7.344523 5.464483 42 H 11.094230 12.212379 13.882489 11.581771 9.514913 43 H 9.715161 11.120598 13.085367 11.535275 9.242367 44 H 5.988223 7.000923 8.947564 8.244572 6.076733 45 H 4.832411 5.444008 7.240897 6.600382 4.560024 46 H 5.819320 6.901125 8.477547 6.381349 4.040925 47 H 5.394064 7.007702 8.907853 7.553417 5.155223 48 H 6.714878 8.126435 9.937836 8.087022 5.700773 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469893 5.977610 4.533256 0.000000 45 H 4.538868 7.175540 6.084902 1.772508 0.000000 46 H 3.518090 6.438938 6.085561 4.762006 4.407701 47 H 4.912424 6.912921 6.010016 4.911740 4.850898 48 H 3.563370 5.175705 4.578553 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410964995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986429271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3066 811. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 2 cycles NFock= 2 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 -0.000000051 0.000001299 0.000000904 2 9 0.000000332 0.000001588 0.000001106 3 9 -0.000000900 0.000000108 -0.000000400 4 8 -0.000000245 -0.000000196 -0.000000201 5 7 0.000001063 -0.000000321 0.000000279 6 7 0.000001207 -0.000000915 -0.000000079 7 7 0.000001767 -0.000000840 0.000000005 8 7 -0.000000465 0.000000209 -0.000000230 9 7 -0.000000407 -0.000002836 -0.000001815 10 6 0.000001602 -0.000001402 -0.000000134 11 6 0.000001159 -0.000000467 0.000000506 12 6 0.000000747 0.000000385 0.000000405 13 6 -0.000000084 0.000000477 0.000000342 14 6 -0.000000327 0.000000983 0.000000404 15 6 -0.000001211 0.000001203 0.000000201 16 6 0.000000150 0.000000835 0.000000658 17 6 0.000000069 0.000000580 0.000000375 18 6 -0.000000155 0.000000236 0.000000128 19 6 -0.000000320 -0.000002228 -0.000001673 20 6 -0.000000024 -0.000000500 -0.000000478 21 6 0.000000287 -0.000000675 -0.000000256 22 6 0.000000525 -0.000001496 -0.000000648 23 6 -0.000000030 -0.000001817 -0.000000931 24 6 -0.000000511 -0.000001565 -0.000000871 25 6 -0.000000505 -0.000000989 -0.000000821 26 6 -0.000000129 0.000000628 0.000000392 27 6 -0.000000520 0.000000217 -0.000000082 28 6 -0.000000890 0.000000483 -0.000000008 29 6 -0.000000403 0.000001072 0.000000368 30 6 -0.000000150 0.000001426 0.000000757 31 6 -0.000000117 0.000001216 0.000000633 32 1 0.000001727 -0.000001849 -0.000000394 33 1 0.000001351 0.000000190 0.000000630 34 1 -0.000000284 -0.000000258 -0.000000290 35 1 -0.000000250 0.000001480 0.000000702 36 1 0.000000243 0.000000776 0.000000551 37 1 0.000000558 -0.000000326 0.000000044 38 1 0.000000514 -0.000001399 -0.000000670 39 1 -0.000000867 -0.000001907 -0.000001458 40 1 -0.000000788 -0.000000826 -0.000000779 41 1 -0.000000777 -0.000000190 -0.000000430 42 1 -0.000000587 0.000001176 0.000000460 43 1 0.000000048 0.000001869 0.000001126 44 1 0.000001052 0.000000663 0.000000846 45 1 0.000000903 0.000000129 0.000000415 46 1 -0.000001461 0.000000768 -0.000000183 47 1 -0.000001461 0.000001597 0.000000350 48 1 -0.000001386 0.000001409 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002836 RMS 0.000000898 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 0.000000717 RMS 0.000000094 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= -1.64D-11 DEPred=-6.75D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00042 0.00146 0.00369 0.00446 Eigenvalues --- 0.00557 0.00664 0.00773 0.00845 0.01286 Eigenvalues --- 0.01368 0.01554 0.01699 0.01835 0.01872 Eigenvalues --- 0.01907 0.02018 0.02078 0.02117 0.02134 Eigenvalues --- 0.02163 0.02176 0.02226 0.02245 0.02282 Eigenvalues --- 0.02396 0.02480 0.02599 0.02645 0.02732 Eigenvalues --- 0.03069 0.03232 0.03787 0.03828 0.04305 Eigenvalues --- 0.04505 0.04812 0.05058 0.05210 0.05518 Eigenvalues --- 0.05626 0.05676 0.05932 0.06484 0.06957 Eigenvalues --- 0.07167 0.07451 0.07608 0.08635 0.09726 Eigenvalues --- 0.11044 0.11199 0.12168 0.13224 0.13682 Eigenvalues --- 0.14113 0.14562 0.14866 0.15190 0.15387 Eigenvalues --- 0.15643 0.15755 0.15879 0.15987 0.16158 Eigenvalues --- 0.16751 0.17802 0.17879 0.18368 0.19762 Eigenvalues --- 0.20084 0.20205 0.21127 0.21612 0.21962 Eigenvalues --- 0.22320 0.22728 0.22922 0.23446 0.23826 Eigenvalues --- 0.24212 0.24818 0.24843 0.25299 0.26188 Eigenvalues --- 0.27388 0.27786 0.28143 0.29084 0.30569 Eigenvalues --- 0.31234 0.31600 0.32825 0.33505 0.33768 Eigenvalues --- 0.33965 0.34333 0.34612 0.34764 0.35105 Eigenvalues --- 0.35300 0.35359 0.35554 0.35579 0.35653 Eigenvalues --- 0.35843 0.35998 0.36184 0.36694 0.36894 Eigenvalues --- 0.37234 0.37754 0.38010 0.39258 0.40104 Eigenvalues --- 0.40472 0.41576 0.42432 0.44009 0.44177 Eigenvalues --- 0.45210 0.45311 0.46028 0.46614 0.47386 Eigenvalues --- 0.47568 0.48447 0.49230 0.50057 0.51539 Eigenvalues --- 0.51933 0.53066 0.53525 0.54235 0.57532 Eigenvalues --- 0.60150 0.65887 1.21291 Eigenvalue 1 is 1.08D-07 Eigenvector: D105 D101 D106 D73 D74 1 0.28708 -0.22598 0.21526 0.20899 0.19776 D52 D48 D64 D75 D76 1 0.19274 0.19229 -0.18681 0.18510 0.17387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-3.95718087D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.09697 0.11252 0.07113 0.69486 0.02453 Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86267 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00001 0.00001 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 -0.00001 -0.00001 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00001 1.92732 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00001 0.00001 2.14496 A41 2.15356 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.146594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992102 7.926194 6.673685 2 9 0 -2.014827 10.809376 2.836361 3 9 0 2.403560 9.481235 -0.007312 4 8 0 1.073311 8.394725 4.462051 5 7 0 1.118723 11.163818 5.087808 6 7 0 2.143222 10.900645 5.930157 7 7 0 2.713913 12.533173 4.472640 8 7 0 -0.509839 7.358292 6.485078 9 7 0 3.787417 4.284672 11.983381 10 6 0 3.070924 11.746311 5.522171 11 6 0 1.479645 12.132277 4.227403 12 6 0 -0.105604 10.394854 5.142205 13 6 0 -0.065300 9.168639 4.189081 14 6 0 -1.364285 8.316385 4.369064 15 6 0 -1.369631 7.100457 3.431400 16 6 0 -1.497282 7.857329 5.797621 17 6 0 -2.208361 7.236595 8.038621 18 6 0 -0.889753 7.008703 7.764418 19 6 0 2.997220 4.747645 11.271980 20 6 0 0.110854 6.432141 8.681616 21 6 0 -0.107467 6.402908 10.064229 22 6 0 0.833243 5.848481 10.917195 23 6 0 2.017887 5.320003 10.391896 24 6 0 2.251846 5.352240 9.013039 25 6 0 1.301852 5.905475 8.168704 26 6 0 0.057834 9.654022 2.747344 27 6 0 1.183267 9.331017 1.991461 28 6 0 1.306145 9.807529 0.696394 29 6 0 0.343045 10.607156 0.103594 30 6 0 -0.785377 10.935833 0.846444 31 6 0 -0.906442 10.458298 2.140038 32 1 0 4.037450 11.801913 6.002471 33 1 0 0.820442 12.508977 3.458599 34 1 0 0.916308 7.957440 5.317651 35 1 0 -2.220443 8.952052 4.132480 36 1 0 -2.756609 7.023004 8.943958 37 1 0 -1.010508 6.831421 10.484947 38 1 0 0.658969 5.831210 11.986850 39 1 0 3.171051 4.943606 8.609176 40 1 0 1.477143 5.927199 7.099626 41 1 0 1.959032 8.713490 2.423636 42 1 0 0.474339 10.962693 -0.911097 43 1 0 -1.570776 11.558118 0.434478 44 1 0 -0.944906 11.045773 4.894977 45 1 0 -0.214899 10.059240 6.173895 46 1 0 -0.487718 6.482567 3.612479 47 1 0 -2.263843 6.495549 3.598424 48 1 0 -1.362032 7.422330 2.387643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898251 0.000000 3 F 8.727373 5.419647 0.000000 4 O 4.651713 4.243819 4.788034 0.000000 5 N 5.467732 3.874761 5.517439 2.839280 0.000000 6 N 5.980949 5.183557 6.110321 3.095106 1.352187 7 N 7.656857 5.292434 5.429604 4.451790 2.190479 8 N 2.553374 5.242910 7.426029 2.770053 4.368822 9 N 9.349622 12.645385 13.141386 8.990512 10.099183 10 C 7.258069 5.827202 6.012580 4.043197 2.083041 11 C 6.608476 3.987028 5.080792 3.766890 1.344796 12 C 4.095313 3.022230 5.800700 2.419291 1.446803 13 C 4.035232 2.884878 4.878801 1.403528 2.488044 14 C 2.848388 2.997897 5.891197 2.440627 3.845750 15 C 3.718423 3.811355 5.632922 2.950481 5.044452 16 C 1.733990 4.213252 7.179894 2.946267 4.275533 17 C 1.718385 6.313931 9.541764 4.990240 5.932947 18 C 2.539953 6.324290 8.795402 4.084152 5.335090 19 C 8.192648 11.533640 12.246703 7.961014 9.107140 20 C 3.986518 7.605637 9.489518 4.752135 6.026610 21 C 4.705031 8.677387 10.826693 6.061846 6.995324 22 C 6.079271 9.900598 11.619279 6.943333 7.894052 23 C 6.761459 10.172615 11.207503 6.746051 7.943048 24 C 6.292600 9.280958 9.921610 5.599746 7.103932 25 C 4.975584 7.967590 8.991499 4.470780 6.097182 26 C 5.263426 2.374593 3.622211 2.357381 2.980393 27 C 6.428877 3.623148 2.346652 2.644342 3.598707 28 C 7.598840 4.075783 1.343871 4.028697 4.599909 29 C 7.840718 3.615034 2.350685 4.942094 5.074834 30 C 6.919848 2.342500 3.607503 4.794222 4.654755 31 C 5.596024 1.355227 4.064710 3.683680 3.645326 32 H 8.055205 6.902132 6.646249 4.771576 3.124539 33 H 6.773048 3.363714 4.866828 4.242397 2.133717 34 H 4.137086 4.783502 5.734901 0.973611 3.220972 35 H 2.847028 2.274171 6.228909 3.356791 4.117595 36 H 2.454659 7.224237 10.620521 6.052883 6.858165 37 H 4.432941 8.679496 11.347461 6.562126 7.241021 38 H 6.778569 10.754662 12.658049 7.960269 8.731830 39 H 7.115225 9.727588 9.768469 5.788729 7.436607 40 H 4.914424 7.362399 7.999874 3.634359 5.621214 41 H 6.572403 4.511611 2.587768 2.245272 3.715917 42 H 8.874990 4.501432 2.594887 5.985311 6.036766 43 H 7.357903 2.554768 4.505992 5.763644 5.389096 44 H 4.133593 2.332062 6.139417 3.359864 2.075978 45 H 3.537306 3.865433 6.737784 2.713025 2.044070 46 H 4.210342 4.653568 5.518549 2.610543 5.164432 47 H 3.469055 4.387693 6.610621 3.935647 5.954221 48 H 4.613151 3.478443 4.914731 3.343593 5.238680 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460374 6.420426 0.000000 9 N 9.116798 11.207204 7.625279 0.000000 10 C 1.319937 1.359457 5.744890 9.896295 0.000000 11 C 2.203774 1.320710 5.643233 11.272352 2.087478 12 C 2.435962 3.601444 3.344761 9.964519 3.472915 13 C 3.302841 4.373159 2.957461 9.972346 4.272871 14 C 4.627960 5.867174 2.474982 10.038554 5.724083 15 C 5.746769 6.875603 3.182872 10.375942 6.758240 16 C 4.746852 6.430649 1.302566 8.885693 6.005710 17 C 6.066891 8.062180 2.305056 7.760434 7.385182 18 C 5.264091 7.371701 1.379586 6.862646 6.569593 19 C 8.192912 10.340490 6.483006 1.159675 9.057983 20 C 5.627485 7.855825 2.463289 5.387986 6.854525 21 C 6.510437 8.763915 3.726256 4.831169 7.699637 22 C 7.218792 9.473876 4.871042 3.508475 8.300476 23 C 7.146075 9.356915 5.080083 2.595375 8.131454 24 C 6.348289 8.508498 4.247557 3.510072 7.330839 25 C 5.538116 7.718885 2.868361 4.832887 6.652001 26 C 4.004149 4.280293 4.423040 11.315657 4.599570 27 C 4.347248 4.330465 5.191420 11.492852 4.675767 28 C 5.411827 4.865282 6.542586 12.808386 5.491943 29 C 6.105375 5.330958 7.211510 13.891251 6.172517 30 C 5.867032 5.286380 6.683481 13.754263 6.114765 31 C 4.884785 4.780492 5.352262 12.531455 5.377475 32 H 2.098955 2.151018 6.376245 9.609511 1.080719 33 H 3.231884 2.148045 6.120358 12.211227 3.147167 34 H 3.246989 4.988262 1.937978 8.134153 4.363455 35 H 5.105901 6.106390 3.316769 10.932313 6.143100 36 H 6.937395 8.959981 3.347609 7.717566 8.244901 37 H 6.873916 9.084554 4.065368 5.634831 8.089708 38 H 8.036524 10.276306 5.828172 3.489840 9.088346 39 H 6.612102 8.655717 4.887888 3.492758 7.471039 40 H 5.152328 7.215923 2.524637 5.646798 6.236230 41 H 4.136818 4.399800 4.942388 10.693275 4.476072 42 H 7.042142 6.038768 8.286357 14.894294 6.981636 43 H 6.665473 5.967917 7.441363 14.662551 6.889514 44 H 3.260244 3.972113 4.039211 10.879009 4.124441 45 H 2.515573 4.194348 2.734766 9.116704 3.750678 46 H 5.640292 6.899286 3.003200 9.652954 6.634595 47 H 6.653125 7.873704 3.486206 10.574178 7.728586 48 H 6.077408 6.861578 4.185607 11.333133 6.940689 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342376 1.553600 0.000000 14 C 4.761201 2.549914 1.563999 0.000000 15 C 5.837054 3.921437 2.559831 1.535488 0.000000 16 C 5.440851 2.967385 2.521409 1.506384 2.487599 17 C 7.217650 4.773407 4.810869 3.917149 4.684922 18 C 6.661496 4.353953 4.257708 3.669283 4.360476 19 C 10.318037 8.893404 8.893350 8.911165 9.277920 20 C 7.362415 5.317649 5.263300 4.931989 5.495749 21 C 8.331454 6.337347 6.493721 6.138069 6.787788 22 C 9.200937 7.409552 7.556345 7.334691 7.902988 23 C 9.203138 7.604117 7.591218 7.529402 7.943161 24 C 8.334717 6.780037 6.573024 6.590073 6.879394 25 C 7.371467 5.594208 5.324918 5.230491 5.568380 26 C 3.217743 2.512151 1.526226 2.538045 3.004377 27 C 3.596433 3.566528 2.532749 3.629394 3.683220 28 C 4.231143 4.701406 3.806298 4.779458 4.687033 29 C 4.541327 5.062999 4.350550 5.133892 5.128790 30 C 4.241778 4.382728 3.848988 4.427810 4.661916 31 C 3.585067 3.107792 2.563068 3.125056 3.627293 32 H 3.130875 4.459234 5.201449 6.632923 7.612530 33 H 1.080514 2.856852 3.532139 4.814542 5.835174 34 H 4.351466 2.648788 1.924637 2.495949 3.085106 35 H 4.879906 2.752047 2.166738 1.092269 2.154948 36 H 8.142261 5.731538 5.869902 4.953893 5.684893 37 H 8.570694 6.485507 6.781883 6.303515 7.067806 38 H 10.029256 8.261997 8.512826 8.264400 8.883802 39 H 8.587071 7.243788 6.918245 7.065653 7.216590 40 H 6.837591 5.128014 4.621399 4.608458 4.789211 41 H 3.895060 3.805302 2.724312 3.871281 3.833726 42 H 5.364955 6.107473 5.433383 6.185757 6.097078 43 H 4.901122 5.065826 4.698202 5.102200 5.375197 44 H 2.739451 1.090525 2.189893 2.811054 4.229417 45 H 3.310256 1.090398 2.180604 2.759718 4.196317 46 H 6.013973 4.218064 2.779548 2.168796 1.091947 47 H 6.795735 4.716549 3.511108 2.172219 1.092441 48 H 5.800296 4.242890 2.824232 2.173791 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431672 0.000000 18 C 2.226555 1.365962 0.000000 19 C 7.735586 6.614194 5.702976 0.000000 20 C 3.596483 2.537587 1.474751 4.228311 0.000000 21 C 4.717083 3.035108 2.503616 3.719898 1.400049 22 C 5.973010 4.411848 3.775557 2.453673 2.420809 23 C 6.316787 5.203115 4.267285 1.435700 2.792612 24 C 5.538082 4.939002 3.764647 2.454369 2.420718 25 C 4.155348 3.756381 2.486703 3.720909 1.399618 26 C 3.866611 6.243173 5.750362 10.265571 6.752697 27 C 4.883026 7.242782 6.558779 10.508365 7.369649 28 C 6.138811 8.536378 7.912797 11.845049 8.751328 29 C 6.585612 8.990829 8.553179 12.888420 9.542910 30 C 5.873512 8.211982 7.955602 12.700138 9.081652 31 C 4.526814 6.845995 6.598002 11.456112 7.748360 32 H 6.799629 7.999887 7.096241 8.866368 7.171501 33 H 5.699184 7.612376 7.191513 11.226111 8.044338 34 H 2.462886 4.205574 3.185691 7.077218 3.780418 35 H 2.119923 4.266249 4.328777 9.791502 5.699082 36 H 3.490192 1.079737 2.208319 6.610861 2.939436 37 H 4.822911 2.753821 2.728973 4.585131 2.160760 38 H 6.860112 5.077913 4.649082 2.674430 3.403839 39 H 6.179640 5.875492 4.633397 2.675657 3.403790 40 H 3.777277 4.022334 2.685850 4.594618 2.150443 41 H 4.905394 7.146778 6.288547 9.751869 6.912498 42 H 7.650978 10.058734 9.631164 13.907520 10.614997 43 H 6.516482 8.769553 8.653842 13.590459 9.854887 44 H 3.359474 5.097907 4.953248 9.791473 6.061260 45 H 2.575752 3.926629 3.505847 8.032510 4.421609 46 H 2.772009 4.808316 4.204408 8.592014 5.104604 47 H 2.697875 4.501953 4.416668 9.466648 5.610887 48 H 3.440271 5.717020 5.413302 10.251266 6.539416 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398936 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008363 9.045986 9.003594 7.910623 6.707484 27 C 8.683858 9.587455 9.346236 8.140951 7.064470 28 C 10.067079 10.970983 10.707345 9.482117 8.429797 29 C 10.820948 11.824519 11.687953 10.518360 9.384622 30 C 10.294393 11.398294 11.424163 10.348648 9.125597 31 C 8.937413 10.065555 10.151204 9.126049 7.870806 32 H 7.926377 8.358516 8.084605 7.338268 6.851572 33 H 9.043199 9.999651 10.059117 9.171675 8.125460 34 H 5.098499 5.984104 5.823875 4.714512 3.533796 35 H 6.793265 8.061607 8.386627 7.535242 6.162735 36 H 2.942359 4.261479 5.271864 5.280232 4.280303 37 H 1.084487 2.133642 3.385886 3.872654 3.401377 38 H 2.147262 1.083897 2.156820 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395020 3.872291 3.391185 2.142871 1.083572 41 H 8.245475 9.034169 8.660969 7.402971 6.428269 42 H 11.899072 12.891565 12.727142 11.537989 10.426074 43 H 11.020416 12.176477 12.285876 11.256868 10.001131 44 H 6.998476 8.151120 8.472231 7.719714 6.495220 45 H 5.339944 6.428685 6.725863 6.025066 4.851140 46 H 6.463437 7.450227 7.320527 6.160269 4.928974 47 H 6.816537 7.973396 8.115811 7.142595 5.826649 48 H 7.844943 8.947038 8.939335 7.825680 6.543531 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405876 1.385411 0.000000 29 C 2.824752 2.428693 1.385055 0.000000 30 C 2.442840 2.786048 2.381187 1.390393 0.000000 31 C 1.394815 2.379017 2.720872 2.393842 1.384226 32 H 5.571950 5.508165 6.292221 7.062069 7.112972 33 H 3.039445 3.519029 3.894034 3.885986 3.446272 34 H 3.197162 3.608534 4.993077 5.876735 5.635446 35 H 2.757156 4.038913 4.997534 5.053985 4.097906 36 H 7.296669 8.317858 9.606345 10.030256 9.206830 37 H 8.305356 9.121400 10.489989 11.129276 10.478436 38 H 10.017172 10.603364 11.987675 12.810981 12.339042 39 H 8.138871 8.185036 9.473529 10.602752 10.574503 40 H 5.903050 6.145379 7.489164 8.493094 8.325124 41 H 2.145680 1.081631 2.146288 3.402938 3.867574 42 H 3.907721 3.404378 2.147168 1.083163 2.162535 43 H 3.409882 3.868970 3.377844 2.162527 1.083423 44 H 2.748598 3.987470 4.922254 4.980819 4.053166 45 H 3.461190 4.469667 5.690338 6.120463 5.429143 46 H 3.332298 3.678798 4.772512 5.478565 5.250822 47 H 4.011293 4.743920 5.668845 5.992914 5.429123 48 H 2.669429 3.206025 3.958367 4.274025 3.879759 31 32 33 34 35 31 C 0.000000 32 H 6.416055 0.000000 33 H 2.987644 4.161775 0.000000 34 H 4.435531 4.999047 4.917495 0.000000 35 H 2.822269 7.125994 4.727876 3.497584 0.000000 36 H 7.843322 8.811898 8.542855 5.245340 5.211432 37 H 9.099592 8.383332 9.217190 5.628632 6.805502 38 H 10.991823 9.103637 10.832808 7.004663 8.928706 39 H 9.428018 7.387958 9.449267 5.000120 8.073206 40 H 7.128102 6.501628 7.550373 2.758958 5.623685 41 H 3.366857 5.163936 4.095517 3.167681 4.521622 42 H 3.386796 7.822882 4.648120 6.929948 6.061534 43 H 2.135387 7.906591 3.970813 6.557121 4.570433 44 H 2.817144 5.159667 2.705661 3.630506 2.567501 45 H 4.112114 4.598779 3.800786 2.535813 3.068459 46 H 4.260264 7.381372 6.168678 2.655965 3.061224 47 H 4.435404 8.581564 6.759710 3.899517 2.514261 48 H 3.079930 7.835951 5.637740 3.749950 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336711 0.000000 38 H 4.727127 2.458310 0.000000 39 H 6.290717 4.956592 4.301986 0.000000 40 H 4.746262 4.297258 4.956166 2.472958 0.000000 41 H 8.222506 8.794606 10.072376 7.344516 5.464477 42 H 11.094245 12.212371 13.882479 11.581764 9.514909 43 H 9.715179 11.120588 13.085355 11.535267 9.242361 44 H 5.988254 7.000916 8.947555 8.244563 6.076726 45 H 4.832419 5.443986 7.240879 6.600376 4.560015 46 H 5.819330 6.901147 8.477574 6.381378 4.040954 47 H 5.394049 7.007701 8.907855 7.553426 5.155232 48 H 6.714877 8.126443 9.937851 8.087051 5.700800 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469892 5.977596 4.533239 0.000000 45 H 4.538883 7.175540 6.084894 1.772509 0.000000 46 H 3.518089 6.438930 6.085550 4.762003 4.407706 47 H 4.912440 6.912944 6.010033 4.911740 4.850888 48 H 3.563405 5.175723 4.578555 4.426066 4.754462 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774205 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729803 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5423571991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4999035924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000034 -0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3521 3342. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000001471 0.000001327 -0.000000005 2 9 0.000000536 0.000001438 0.000000601 3 9 -0.000000388 0.000000050 -0.000000736 4 8 -0.000000003 0.000001062 -0.000001601 5 7 -0.000000542 -0.000001609 0.000001369 6 7 0.000001587 -0.000000524 -0.000001105 7 7 0.000002808 0.000000002 0.000000826 8 7 -0.000002467 -0.000001073 0.000000892 9 7 -0.000002076 -0.000002063 -0.000003352 10 6 0.000001534 -0.000001090 -0.000001016 11 6 0.000002267 -0.000000639 0.000001396 12 6 -0.000000406 -0.000000746 -0.000000058 13 6 -0.000000419 0.000001886 -0.000000491 14 6 -0.000000647 0.000001671 -0.000000728 15 6 -0.000001375 0.000001398 0.000000727 16 6 0.000002120 0.000000838 0.000001815 17 6 -0.000000126 0.000001498 -0.000000568 18 6 0.000001449 0.000000659 -0.000001288 19 6 0.000001761 -0.000003206 0.000000082 20 6 -0.000000308 -0.000000513 0.000000203 21 6 0.000000357 -0.000000872 -0.000000677 22 6 0.000000025 -0.000001147 -0.000000504 23 6 -0.000000493 -0.000001723 -0.000000208 24 6 -0.000000024 -0.000001598 -0.000001945 25 6 -0.000000230 -0.000001226 -0.000001175 26 6 -0.000000217 0.000000235 -0.000000050 27 6 -0.000001784 0.000000275 0.000000245 28 6 -0.000001148 -0.000000212 0.000002250 29 6 -0.000000420 0.000001268 -0.000000132 30 6 -0.000000485 0.000001572 0.000001257 31 6 0.000000091 0.000000140 0.000001688 32 1 0.000001708 -0.000001441 -0.000000496 33 1 0.000001617 -0.000000181 0.000000461 34 1 0.000000108 -0.000000697 0.000000634 35 1 -0.000000347 0.000001629 0.000000866 36 1 0.000000255 0.000000766 0.000000765 37 1 0.000000836 -0.000000551 -0.000000012 38 1 0.000000843 -0.000001440 -0.000000736 39 1 -0.000000937 -0.000001786 -0.000001237 40 1 -0.000000902 -0.000000952 -0.000000345 41 1 -0.000000679 -0.000000280 -0.000000335 42 1 -0.000000645 0.000001219 0.000000032 43 1 0.000000002 0.000002097 0.000001056 44 1 0.000001272 0.000000352 0.000001067 45 1 0.000001512 0.000000683 0.000000024 46 1 -0.000001360 0.000000618 -0.000000203 47 1 -0.000001579 0.000001310 0.000000091 48 1 -0.000001212 0.000001574 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 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 0.000002576 RMS 0.000000544 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= 1.71D-10 DEPred=-8.15D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00192 0.00293 0.00362 0.00460 Eigenvalues --- 0.00521 0.00800 0.00857 0.00996 0.01195 Eigenvalues --- 0.01511 0.01607 0.01683 0.01853 0.01874 Eigenvalues --- 0.01987 0.02016 0.02065 0.02111 0.02137 Eigenvalues --- 0.02146 0.02198 0.02206 0.02239 0.02254 Eigenvalues --- 0.02285 0.02339 0.02398 0.02580 0.02749 Eigenvalues --- 0.02852 0.03330 0.03550 0.03957 0.04192 Eigenvalues --- 0.04752 0.04980 0.05151 0.05357 0.05467 Eigenvalues --- 0.05581 0.05670 0.06205 0.06781 0.07132 Eigenvalues --- 0.07378 0.07560 0.07809 0.08328 0.09123 Eigenvalues --- 0.11481 0.12237 0.13108 0.13521 0.13770 Eigenvalues --- 0.14514 0.14607 0.15115 0.15300 0.15561 Eigenvalues --- 0.15774 0.15875 0.15912 0.16039 0.16550 Eigenvalues --- 0.17019 0.17554 0.18048 0.19198 0.19370 Eigenvalues --- 0.20077 0.21128 0.21598 0.21683 0.21795 Eigenvalues --- 0.22438 0.22787 0.23179 0.23869 0.24133 Eigenvalues --- 0.24467 0.24766 0.24962 0.25279 0.25660 Eigenvalues --- 0.26410 0.28178 0.28970 0.29575 0.29938 Eigenvalues --- 0.30729 0.31075 0.32464 0.33004 0.33809 Eigenvalues --- 0.34212 0.34349 0.34412 0.34546 0.35182 Eigenvalues --- 0.35298 0.35457 0.35466 0.35529 0.35628 Eigenvalues --- 0.35794 0.35854 0.36142 0.36279 0.36584 Eigenvalues --- 0.37172 0.37439 0.37725 0.38643 0.38854 Eigenvalues --- 0.39837 0.41064 0.41859 0.42181 0.43614 Eigenvalues --- 0.44113 0.44668 0.45380 0.46352 0.46839 Eigenvalues --- 0.47510 0.48157 0.48571 0.49327 0.49819 Eigenvalues --- 0.50658 0.51544 0.52244 0.53521 0.57851 Eigenvalues --- 0.60101 0.64727 1.20280 Eigenvalue 1 is 3.21D-07 Eigenvector: D106 D101 D105 D52 D50 1 0.24509 -0.23794 0.23379 0.21109 0.19572 D48 D102 D58 D59 A84 1 0.18724 -0.17178 -0.16642 -0.16578 -0.16247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-1.29418253D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02659 0.30311 0.18787 0.03003 0.45240 Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.515626D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926210 6.673676 2 9 0 -2.014834 10.809375 2.836372 3 9 0 2.403530 9.481226 -0.007331 4 8 0 1.073332 8.394748 4.462042 5 7 0 1.118735 11.163830 5.087804 6 7 0 2.143247 10.900666 5.930137 7 7 0 2.713904 12.533212 4.472627 8 7 0 -0.509827 7.358277 6.485077 9 7 0 3.787377 4.284637 11.983412 10 6 0 3.070935 11.746347 5.522149 11 6 0 1.479641 12.132296 4.227399 12 6 0 -0.105590 10.394860 5.142208 13 6 0 -0.065288 9.168651 4.189081 14 6 0 -1.364267 8.316387 4.369064 15 6 0 -1.369604 7.100459 3.431399 16 6 0 -1.497259 7.857331 5.797620 17 6 0 -2.208352 7.236609 8.038615 18 6 0 -0.889744 7.008701 7.764415 19 6 0 2.997196 4.747619 11.272001 20 6 0 0.110852 6.432127 8.681620 21 6 0 -0.107479 6.402891 10.064232 22 6 0 0.833225 5.848465 10.917204 23 6 0 2.017871 5.319984 10.391913 24 6 0 2.251839 5.352219 9.013057 25 6 0 1.301851 5.905457 8.168717 26 6 0 0.057831 9.654030 2.747345 27 6 0 1.183256 9.331020 1.991455 28 6 0 1.306121 9.807523 0.696384 29 6 0 0.343014 10.607146 0.103587 30 6 0 -0.785403 10.935823 0.846444 31 6 0 -0.906454 10.458295 2.140042 32 1 0 4.037464 11.801963 6.002441 33 1 0 0.820430 12.508984 3.458597 34 1 0 0.916346 7.957457 5.317641 35 1 0 -2.220430 8.952049 4.132483 36 1 0 -2.756604 7.023025 8.943951 37 1 0 -1.010523 6.831402 10.484946 38 1 0 0.658945 5.831195 11.986859 39 1 0 3.171045 4.943581 8.609201 40 1 0 1.477148 5.927178 7.099640 41 1 0 1.959026 8.713497 2.423626 42 1 0 0.474297 10.962674 -0.911109 43 1 0 -1.570805 11.558105 0.434480 44 1 0 -0.944895 11.045778 4.894995 45 1 0 -0.214869 10.059242 6.173898 46 1 0 -0.487691 6.482573 3.612483 47 1 0 -2.263816 6.495547 3.598417 48 1 0 -1.362001 7.422333 2.387643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898221 0.000000 3 F 8.727348 5.419647 0.000000 4 O 4.651717 4.243818 4.788022 0.000000 5 N 5.467726 3.874769 5.517450 2.839271 0.000000 6 N 5.980960 5.183566 6.110326 3.095101 1.352186 7 N 7.656854 5.292439 5.429638 4.451795 2.190483 8 N 2.553376 5.242916 7.426030 2.770078 4.368846 9 N 9.349624 12.645403 13.141442 8.990554 10.099226 10 C 7.258077 5.827208 6.012599 4.043200 2.083042 11 C 6.608462 3.987033 5.080815 3.766884 1.344796 12 C 4.095300 3.022237 5.800704 2.419283 1.446806 13 C 4.035222 2.884878 4.878795 1.403528 2.488042 14 C 2.848380 2.997895 5.891178 2.440629 3.845753 15 C 3.718423 3.811357 5.632891 2.950482 5.044452 16 C 1.733991 4.213246 7.179878 2.946273 4.275536 17 C 1.718385 6.313908 9.541751 4.990251 5.932947 18 C 2.539956 6.324283 8.795401 4.084172 5.335104 19 C 8.192651 11.533653 12.246747 7.961052 9.107177 20 C 3.986521 7.605641 9.489534 4.752167 6.026637 21 C 4.705032 8.677388 10.826712 6.061876 6.995354 22 C 6.079273 9.900602 11.619306 6.943366 7.894082 23 C 6.761462 10.172626 11.207539 6.746088 7.943082 24 C 6.292605 9.280974 9.921648 5.599786 7.103968 25 C 4.975589 7.967604 8.991528 4.470820 6.097216 26 C 5.263405 2.374592 3.622210 2.357375 2.980396 27 C 6.428854 3.623148 2.346652 2.644332 3.598712 28 C 7.598812 4.075782 1.343872 4.028685 4.599919 29 C 7.840687 3.615033 2.350686 4.942085 5.074846 30 C 6.919816 2.342499 3.607504 4.794216 4.654768 31 C 5.595994 1.355226 4.064711 3.683675 3.645335 32 H 8.055221 6.902140 6.646271 4.771585 3.124541 33 H 6.773022 3.363711 4.866845 4.242381 2.133715 34 H 4.137106 4.783508 5.734886 0.973611 3.220965 35 H 2.847009 2.274166 6.228892 3.356793 4.117600 36 H 2.454658 7.224208 10.620508 6.052895 6.858162 37 H 4.432942 8.679493 11.347475 6.562155 7.241051 38 H 6.778571 10.754663 12.658076 7.960301 8.731859 39 H 7.115231 9.727612 9.768517 5.788772 7.436646 40 H 4.914430 7.362421 7.999905 3.634404 5.621251 41 H 6.572386 4.511611 2.587768 2.245260 3.715921 42 H 8.874958 4.501432 2.594888 5.985302 6.036781 43 H 7.357871 2.554768 4.505993 5.763640 5.389109 44 H 4.133570 2.332077 6.139428 3.359859 2.075977 45 H 3.537307 3.865443 6.737782 2.713015 2.044068 46 H 4.210342 4.653572 5.518527 2.610547 5.164431 47 H 3.469062 4.387690 6.610584 3.935653 5.954225 48 H 4.613149 3.478448 4.914689 3.343585 5.238675 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460412 6.420463 0.000000 9 N 9.116860 11.207285 7.625282 0.000000 10 C 1.319938 1.359457 5.744931 9.896380 0.000000 11 C 2.203771 1.320710 5.643257 11.272406 2.087474 12 C 2.435968 3.601449 3.344777 9.964541 3.472921 13 C 3.302845 4.373166 2.957476 9.972374 4.272877 14 C 4.627969 5.867181 2.474985 10.038562 5.724093 15 C 5.746772 6.875609 3.182865 10.375945 6.758247 16 C 4.746866 6.430659 1.302565 8.885694 6.005725 17 C 6.066911 8.062189 2.305054 7.760434 7.385202 18 C 5.264124 7.371728 1.379583 6.862647 6.569629 19 C 8.192967 10.340561 6.483007 1.159675 9.058059 20 C 5.627533 7.855873 2.463291 5.387985 6.854581 21 C 6.510490 8.763965 3.726258 4.831165 7.699698 22 C 7.218845 9.473932 4.871045 3.508472 8.300541 23 C 7.146129 9.356980 5.080085 2.595374 8.131524 24 C 6.348342 8.508565 4.247558 3.510074 7.330909 25 C 5.538167 7.718945 2.868363 4.832887 6.652065 26 C 4.004151 4.280305 4.423048 11.315690 4.599578 27 C 4.347251 4.330488 5.191424 11.492895 4.675781 28 C 5.411831 4.865310 6.542586 12.808431 5.491959 29 C 6.105382 5.330982 7.211512 13.891293 6.172532 30 C 5.867041 5.286398 6.683484 13.754296 6.114778 31 C 4.884792 4.780505 5.352266 12.531482 5.377485 32 H 2.098957 2.151016 6.376294 9.609617 1.080719 33 H 3.231880 2.148043 6.120371 12.211271 3.147163 34 H 3.246985 4.988266 1.938012 8.134183 4.363458 35 H 5.105913 6.106397 3.316771 10.932318 6.143111 36 H 6.937414 8.959987 3.347606 7.717563 8.244920 37 H 6.873969 9.084601 4.065372 5.634826 8.089767 38 H 8.036576 10.276360 5.828174 3.489834 9.088410 39 H 6.612156 8.655791 4.887891 3.492760 7.471113 40 H 5.152378 7.215986 2.524638 5.646799 6.236294 41 H 4.136818 4.399826 4.942392 10.693324 4.476088 42 H 7.042151 6.038795 8.286359 14.894340 6.981653 43 H 6.665483 5.967931 7.441367 14.662581 6.889525 44 H 3.260246 3.972111 4.039221 10.879021 4.124440 45 H 2.515577 4.194349 2.734784 9.116715 3.750681 46 H 5.640293 6.899297 3.003188 9.652957 6.634603 47 H 6.653135 7.873712 3.486200 10.574176 7.728597 48 H 6.077403 6.861577 4.185602 11.333138 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342374 1.553597 0.000000 14 C 4.761202 2.549915 1.563999 0.000000 15 C 5.837054 3.921438 2.559832 1.535488 0.000000 16 C 5.440851 2.967383 2.521409 1.506383 2.487599 17 C 7.217646 4.773398 4.810865 3.917142 4.684919 18 C 6.661509 4.353957 4.257714 3.669281 4.360471 19 C 10.318083 8.893422 8.893374 8.911172 9.277922 20 C 7.362445 5.317662 5.263317 4.931992 5.495747 21 C 8.331485 6.337360 6.493736 6.138071 6.787785 22 C 9.200972 7.409565 7.556362 7.334694 7.902988 23 C 9.203180 7.604133 7.591240 7.529408 7.943162 24 C 8.334762 6.780056 6.573050 6.590082 6.879396 25 C 7.371507 5.594227 5.324942 5.230499 5.568382 26 C 3.217749 2.512151 1.526222 2.538036 3.004368 27 C 3.596448 3.566528 2.532743 3.629378 3.683197 28 C 4.231164 4.701409 3.806291 4.779440 4.687005 29 C 4.541347 5.063005 4.350545 5.133876 5.128767 30 C 4.241796 4.382737 3.848985 4.427797 4.661899 31 C 3.585079 3.107798 2.563065 3.125045 3.627282 32 H 3.130871 4.459241 5.201460 6.632937 7.612541 33 H 1.080514 2.856848 3.532128 4.814532 5.835163 34 H 4.351461 2.648784 1.924642 2.495961 3.085113 35 H 4.879908 2.752053 2.166738 1.092270 2.154950 36 H 8.142253 5.731526 5.869896 4.953885 5.684891 37 H 8.570722 6.485521 6.781897 6.303517 7.067804 38 H 10.029289 8.262009 8.512842 8.264403 8.883801 39 H 8.587121 7.243812 6.918275 7.065665 7.216595 40 H 6.837636 5.128038 4.621430 4.608470 4.789214 41 H 3.895073 3.805300 2.724307 3.871266 3.833703 42 H 5.364979 6.107482 5.433379 6.185740 6.097053 43 H 4.901138 5.065837 4.698201 5.102191 5.375185 44 H 2.739449 1.090524 2.189893 2.811059 4.229425 45 H 3.310253 1.090396 2.180602 2.759725 4.196321 46 H 6.013975 4.218062 2.779552 2.168795 1.091946 47 H 6.795737 4.716553 3.511110 2.172221 1.092441 48 H 5.800292 4.242890 2.824229 2.173791 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226551 1.365963 0.000000 19 C 7.735585 6.614196 5.702977 0.000000 20 C 3.596482 2.537588 1.474753 4.228312 0.000000 21 C 4.717082 3.035108 2.503618 3.719897 1.400049 22 C 5.973009 4.411849 3.775559 2.453673 2.420810 23 C 6.316787 5.203117 4.267287 1.435700 2.792612 24 C 5.538082 4.939004 3.764649 2.454369 2.420718 25 C 4.155350 3.756384 2.486704 3.720908 1.399618 26 C 3.866602 6.243160 5.750362 10.265598 6.752710 27 C 4.883013 7.242769 6.558778 10.508400 7.369664 28 C 6.138795 8.536362 7.912793 11.845085 8.751341 29 C 6.585598 8.990810 8.553174 12.888453 9.542921 30 C 5.873500 8.211960 7.955596 12.700164 9.081660 31 C 4.526803 6.845974 6.597996 11.456133 7.748367 32 H 6.799650 7.999917 7.096287 8.866464 7.171570 33 H 5.699175 7.612360 7.191514 11.226147 8.044356 34 H 2.462904 4.205598 3.185718 7.077245 3.780451 35 H 2.119921 4.266233 4.328771 9.791505 5.699082 36 H 3.490188 1.079737 2.208319 6.610862 2.939436 37 H 4.822911 2.753820 2.728976 4.585129 2.160760 38 H 6.860111 5.077914 4.649085 2.674429 3.403840 39 H 6.179643 5.875496 4.633399 2.675655 3.403791 40 H 3.777280 4.022336 2.685851 4.594617 2.150441 41 H 4.905381 7.146771 6.288549 9.751909 6.912517 42 H 7.650963 10.058714 9.631160 13.907556 10.615009 43 H 6.516472 8.769530 8.653835 13.590482 9.854894 44 H 3.359470 5.097886 4.953242 9.791481 6.061263 45 H 2.575757 3.926627 3.505853 8.032518 4.421620 46 H 2.772005 4.808314 4.204402 8.592015 5.104601 47 H 2.697880 4.501956 4.416666 9.466646 5.610885 48 H 3.440270 5.717017 5.413298 10.251268 6.539415 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407917 1.386167 0.000000 26 C 8.008374 9.046003 9.003618 7.910651 6.707507 27 C 8.683874 9.587477 9.346266 8.140984 7.064497 28 C 10.067093 10.971005 10.707375 9.482150 8.429822 29 C 10.820959 11.824537 11.687980 10.518390 9.384645 30 C 10.294400 11.398306 11.424184 10.348674 9.125618 31 C 8.937418 10.065565 10.151221 9.126070 7.870824 32 H 7.926453 8.358599 8.084693 7.338355 6.851650 33 H 9.043218 9.999675 10.059148 9.171709 8.125488 34 H 5.098530 5.984134 5.823904 4.714542 3.533829 35 H 6.793262 8.061605 8.386629 7.535248 6.162740 36 H 2.942356 4.261477 5.271864 5.280234 4.280304 37 H 1.084486 2.133640 3.385883 3.872653 3.401377 38 H 2.147263 1.083897 2.156819 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391184 2.142869 1.083571 41 H 8.245496 9.034197 8.661004 7.403008 6.428299 42 H 11.899084 12.891585 12.727171 11.538021 10.426098 43 H 11.020420 12.176488 12.285895 11.256892 10.001150 44 H 6.998477 8.151122 8.472237 7.719725 6.495231 45 H 5.339956 6.428694 6.725871 6.025076 4.851151 46 H 6.463433 7.450225 7.320527 6.160269 4.928974 47 H 6.816534 7.973395 8.115810 7.142595 5.826648 48 H 7.844941 8.947038 8.939337 7.825683 6.543534 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385410 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442839 2.786048 2.381188 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571960 5.508182 6.292239 7.062084 7.112985 33 H 3.039440 3.519034 3.894047 3.886002 3.446284 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757147 4.038899 4.997517 5.053968 4.097892 36 H 7.296654 8.317845 9.606328 10.030234 9.206804 37 H 8.305364 9.121412 10.489999 11.129282 10.478439 38 H 10.017186 10.603385 11.987696 12.810998 12.339052 39 H 8.138906 8.185077 9.473571 10.602792 10.574538 40 H 5.903080 6.145410 7.489194 8.493122 8.325150 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907721 3.404379 2.147170 1.083163 2.162535 43 H 3.409883 3.868970 3.377845 2.162526 1.083423 44 H 2.748604 3.987477 4.922264 4.980834 4.053183 45 H 3.461188 4.469663 5.690337 6.120466 5.429150 46 H 3.332297 3.678784 4.772494 5.478552 5.250814 47 H 4.011283 4.743896 5.668813 5.992883 5.429099 48 H 2.669416 3.205992 3.958329 4.273993 3.879739 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987648 4.161770 0.000000 34 H 4.435530 4.999055 4.917483 0.000000 35 H 2.822256 7.126008 4.727868 3.497596 0.000000 36 H 7.843297 8.811928 8.542834 5.245364 5.211414 37 H 9.099594 8.383406 9.217207 5.628664 6.805498 38 H 10.991830 9.103720 10.832829 7.004692 8.928704 39 H 9.428048 7.388049 9.449308 5.000148 8.073216 40 H 7.128127 6.501704 7.550407 2.758995 5.623695 41 H 3.366856 5.163956 4.095521 3.167665 4.521610 42 H 3.386797 7.822899 4.648141 6.929940 6.061517 43 H 2.135389 7.906601 3.970826 6.557122 4.570423 44 H 2.817158 5.159666 2.705657 3.630506 2.567511 45 H 4.112119 4.598784 3.800781 2.535808 3.068472 46 H 4.260260 7.381385 6.168670 2.655968 3.061225 47 H 4.435388 8.581580 6.759700 3.899531 2.514262 48 H 3.079918 7.835952 5.637727 3.749948 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727126 2.458308 0.000000 39 H 6.290721 4.956591 4.301985 0.000000 40 H 4.746263 4.297257 4.956165 2.472959 0.000000 41 H 8.222500 8.794622 10.072403 7.344562 5.464512 42 H 11.094222 12.212378 13.882498 11.581806 9.514937 43 H 9.715151 11.120589 13.085363 11.535299 9.242387 44 H 5.988228 7.000916 8.947554 8.244580 6.076744 45 H 4.832414 5.444001 7.240887 6.600386 4.560029 46 H 5.819330 6.901143 8.477572 6.381382 4.040955 47 H 5.394053 7.007698 8.907853 7.553427 5.155232 48 H 6.714874 8.126441 9.937851 8.087057 5.700804 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.469895 5.977613 4.533259 0.000000 45 H 4.538875 7.175546 6.084905 1.772508 0.000000 46 H 3.518072 6.438914 6.085546 4.762008 4.407702 47 H 4.912416 6.912909 6.010013 4.911749 4.850898 48 H 3.563372 5.175690 4.578543 4.426076 4.754463 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729798 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407442394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982906667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000028 0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2262 856. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000066 0.000001429 0.000000970 2 9 0.000000264 0.000001427 0.000001172 3 9 -0.000000932 0.000000204 -0.000000242 4 8 0.000000593 -0.000000618 -0.000000726 5 7 0.000000620 -0.000000947 -0.000000228 6 7 0.000001886 -0.000000409 0.000000629 7 7 0.000002021 -0.000001869 0.000000808 8 7 0.000000395 0.000000954 -0.000000573 9 7 -0.000000570 -0.000002451 -0.000002688 10 6 0.000001369 -0.000001222 -0.000000502 11 6 0.000000823 0.000000237 0.000000143 12 6 0.000001269 0.000000990 0.000000181 13 6 -0.000000993 0.000000290 0.000000303 14 6 -0.000000412 0.000001520 0.000000080 15 6 -0.000001807 0.000001621 0.000000580 16 6 -0.000000582 0.000000385 -0.000000106 17 6 -0.000000266 0.000000871 0.000000160 18 6 -0.000000261 -0.000000830 0.000001176 19 6 0.000000046 -0.000002809 -0.000000193 20 6 -0.000000798 -0.000000141 -0.000000124 21 6 0.000000098 -0.000000308 -0.000000359 22 6 0.000000250 -0.000001513 -0.000000669 23 6 0.000000358 -0.000001892 -0.000001164 24 6 -0.000000501 -0.000001561 -0.000000880 25 6 -0.000000119 -0.000001434 -0.000001231 26 6 -0.000000100 0.000000419 -0.000000787 27 6 -0.000000730 0.000000303 -0.000000343 28 6 -0.000001247 0.000000597 0.000000373 29 6 -0.000000232 0.000000726 0.000000072 30 6 0.000000269 0.000001364 0.000001270 31 6 -0.000000102 0.000001619 0.000000470 32 1 0.000001625 -0.000001938 -0.000000291 33 1 0.000001177 0.000000443 0.000000362 34 1 -0.000000632 -0.000000349 0.000000246 35 1 0.000000229 0.000001324 0.000000747 36 1 0.000000336 0.000000727 0.000000858 37 1 0.000000730 -0.000000264 -0.000000184 38 1 0.000000639 -0.000001460 -0.000000741 39 1 -0.000000897 -0.000001805 -0.000001436 40 1 -0.000000753 -0.000000666 -0.000001018 41 1 -0.000000702 -0.000000275 -0.000000275 42 1 -0.000000568 0.000001144 0.000000569 43 1 -0.000000043 0.000001894 0.000001283 44 1 0.000000718 0.000000540 0.000000835 45 1 0.000001058 0.000000121 0.000000783 46 1 -0.000001038 0.000000340 -0.000000203 47 1 -0.000001172 0.000001787 0.000000275 48 1 -0.000001250 0.000001488 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002809 RMS 0.000000977 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 0.000001267 RMS 0.000000282 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= -6.00D-11 DEPred=-1.52D-10 R= 3.96D-01 Trust test= 3.96D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00196 0.00371 0.00474 0.00594 Eigenvalues --- 0.00721 0.00871 0.00997 0.01126 0.01303 Eigenvalues --- 0.01584 0.01736 0.01783 0.01941 0.01966 Eigenvalues --- 0.02031 0.02086 0.02108 0.02139 0.02156 Eigenvalues --- 0.02179 0.02209 0.02237 0.02254 0.02278 Eigenvalues --- 0.02310 0.02378 0.02431 0.02670 0.02799 Eigenvalues --- 0.02932 0.03452 0.03871 0.04122 0.04787 Eigenvalues --- 0.04870 0.04978 0.05312 0.05444 0.05629 Eigenvalues --- 0.05672 0.05998 0.06553 0.06927 0.07335 Eigenvalues --- 0.07533 0.07933 0.08125 0.08839 0.11571 Eigenvalues --- 0.11830 0.12904 0.13342 0.14141 0.14388 Eigenvalues --- 0.14680 0.14873 0.15130 0.15340 0.15689 Eigenvalues --- 0.15776 0.15905 0.15968 0.16128 0.16434 Eigenvalues --- 0.17375 0.18215 0.18425 0.19103 0.19823 Eigenvalues --- 0.20271 0.21303 0.21615 0.21734 0.22058 Eigenvalues --- 0.22988 0.23180 0.23455 0.24267 0.24458 Eigenvalues --- 0.24767 0.25008 0.25101 0.25650 0.26535 Eigenvalues --- 0.26876 0.28369 0.29420 0.29832 0.30546 Eigenvalues --- 0.30839 0.31106 0.32794 0.33552 0.34009 Eigenvalues --- 0.34275 0.34343 0.34632 0.35092 0.35341 Eigenvalues --- 0.35361 0.35384 0.35451 0.35550 0.35683 Eigenvalues --- 0.35832 0.35992 0.36426 0.36643 0.36864 Eigenvalues --- 0.36994 0.37504 0.37910 0.38588 0.39194 Eigenvalues --- 0.40720 0.41480 0.42242 0.42619 0.43281 Eigenvalues --- 0.44488 0.44675 0.45877 0.46564 0.47221 Eigenvalues --- 0.47493 0.48201 0.48578 0.49622 0.50039 Eigenvalues --- 0.50731 0.51311 0.52285 0.53202 0.58324 Eigenvalues --- 0.60327 0.65817 1.19648 Eigenvalue 1 is 4.61D-06 Eigenvector: D89 D50 D93 D38 D35 1 0.20919 -0.19427 -0.19315 0.19222 0.17889 D51 D91 D44 D70 D48 1 -0.16518 0.16366 0.16116 -0.15504 -0.15109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-3.97478562D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.08164 -0.01808 0.27236 0.84924 -0.02188 Iteration 1 RMS(Cart)= 0.00005967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 -0.00001 -0.00001 2.49431 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00001 0.00001 2.60705 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00001 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95554 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00001 0.00000 2.90166 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06410 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 -0.00001 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00001 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00001 0.00001 1.78777 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 -0.00001 -0.00001 1.95814 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 -0.00001 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85872 A18 1.93050 0.00000 0.00000 0.00001 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 -0.00001 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D87 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00001 0.00001 0.01637 D89 3.13873 0.00000 0.00000 0.00005 0.00005 3.13879 D90 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D91 0.00693 0.00000 0.00000 0.00004 0.00004 0.00697 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13085 D93 3.14086 0.00000 0.00000 -0.00005 -0.00005 3.14081 D94 0.00209 0.00000 0.00000 -0.00003 -0.00003 0.00205 D95 -0.00456 0.00000 0.00000 0.00000 -0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00001 0.00001 3.13987 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D99 3.13872 0.00000 0.00000 -0.00002 -0.00002 3.13870 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10888 0.00000 0.00001 0.00002 0.00004 -3.10884 D102 0.02626 0.00000 0.00001 0.00003 0.00004 0.02630 D103 0.00142 0.00000 0.00000 0.00002 0.00002 0.00144 D104 3.13656 0.00000 0.00000 0.00003 0.00003 3.13658 D105 -0.02328 0.00000 -0.00001 -0.00002 -0.00003 -0.02332 D106 3.10760 0.00000 -0.00001 -0.00003 -0.00004 3.10756 D107 -3.13278 0.00000 0.00000 -0.00002 -0.00002 -3.13280 D108 -0.00190 0.00000 0.00000 -0.00002 -0.00002 -0.00192 D109 3.13969 0.00000 -0.00001 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 -0.00001 -0.00001 0.00460 D112 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D113 -3.14071 0.00000 0.00001 -0.00002 -0.00001 -3.14072 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 -0.00001 -0.00001 -0.00103 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D118 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 -0.00001 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-8.840025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926216 6.673685 2 9 0 -2.014882 10.809319 2.836362 3 9 0 2.403573 9.481358 -0.007295 4 8 0 1.073299 8.394676 4.461993 5 7 0 1.118752 11.163751 5.087785 6 7 0 2.143275 10.900584 5.930106 7 7 0 2.713910 12.533152 4.472619 8 7 0 -0.509844 7.358243 6.485048 9 7 0 3.787381 4.284665 11.983424 10 6 0 3.070954 11.746274 5.522126 11 6 0 1.479647 12.132227 4.227387 12 6 0 -0.105573 10.394790 5.142219 13 6 0 -0.065311 9.168604 4.189064 14 6 0 -1.364301 8.316348 4.369051 15 6 0 -1.369632 7.100419 3.431385 16 6 0 -1.497286 7.857302 5.797609 17 6 0 -2.208358 7.236609 8.038611 18 6 0 -0.889761 7.008674 7.764397 19 6 0 2.997199 4.747679 11.272032 20 6 0 0.110854 6.432137 8.681609 21 6 0 -0.107474 6.402941 10.064222 22 6 0 0.833236 5.848551 10.917208 23 6 0 2.017892 5.320065 10.391933 24 6 0 2.251854 5.352268 9.013072 25 6 0 1.301857 5.905470 8.168716 26 6 0 0.057814 9.654019 2.747338 27 6 0 1.183253 9.331048 1.991456 28 6 0 1.306145 9.807616 0.696413 29 6 0 0.343048 10.607263 0.103631 30 6 0 -0.785397 10.935889 0.846474 31 6 0 -0.906476 10.458294 2.140047 32 1 0 4.037481 11.801899 6.002421 33 1 0 0.820418 12.508936 3.458605 34 1 0 0.916334 7.957382 5.317588 35 1 0 -2.220468 8.952007 4.132457 36 1 0 -2.756591 7.023061 8.943964 37 1 0 -1.010522 6.831459 10.484918 38 1 0 0.658951 5.831308 11.986863 39 1 0 3.171057 4.943620 8.609221 40 1 0 1.477142 5.927159 7.099637 41 1 0 1.959010 8.713501 2.423610 42 1 0 0.474353 10.962842 -0.911045 43 1 0 -1.570797 11.558181 0.434521 44 1 0 -0.944895 11.045712 4.895063 45 1 0 -0.214797 10.059148 6.173907 46 1 0 -0.487724 6.482532 3.612485 47 1 0 -2.263852 6.495513 3.598388 48 1 0 -1.362009 7.422299 2.387629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898193 0.000000 3 F 8.727386 5.419651 0.000000 4 O 4.651721 4.243824 4.788011 0.000000 5 N 5.467707 3.874815 5.517341 2.839270 0.000000 6 N 5.980959 5.183614 6.110212 3.095122 1.352187 7 N 7.656835 5.292486 5.429492 4.451820 2.190484 8 N 2.553385 5.242898 7.426044 2.770070 4.368816 9 N 9.349630 12.645399 13.141457 8.990570 10.099171 10 C 7.258069 5.827259 6.012466 4.043231 2.083046 11 C 6.608436 3.987075 5.080677 3.766888 1.344796 12 C 4.095277 3.022296 5.800661 2.419277 1.446801 13 C 4.035216 2.884888 4.878794 1.403527 2.488035 14 C 2.848381 2.997882 5.891225 2.440628 3.845755 15 C 3.718449 3.811344 5.632980 2.950452 5.044441 16 C 1.733992 4.213229 7.179915 2.946277 4.275524 17 C 1.718381 6.313881 9.541772 4.990250 5.932915 18 C 2.539955 6.324266 8.795420 4.084174 5.335076 19 C 8.192656 11.533646 12.246768 7.961069 9.107111 20 C 3.986521 7.605616 9.489539 4.752159 6.026574 21 C 4.705016 8.677346 10.826701 6.061864 6.995275 22 C 6.079258 9.900559 11.619294 6.943355 7.893987 23 C 6.761466 10.172602 11.207544 6.746086 7.942991 24 C 6.292614 9.280959 9.921664 5.599782 7.103881 25 C 4.975601 7.967591 8.991547 4.470814 6.097146 26 C 5.263410 2.374598 3.622209 2.357371 2.980365 27 C 6.428873 3.623151 2.346653 2.644322 3.598640 28 C 7.598839 4.075783 1.343875 4.028673 4.599822 29 C 7.840717 3.615035 2.350687 4.942078 5.074760 30 C 6.919831 2.342500 3.607508 4.794214 4.654720 31 C 5.595992 1.355226 4.064715 3.683675 3.645322 32 H 8.055218 6.902191 6.646146 4.771631 3.124544 33 H 6.772988 3.363750 4.866731 4.242390 2.133718 34 H 4.137128 4.783519 5.734872 0.973605 3.220960 35 H 2.847017 2.274146 6.228926 3.356801 4.117627 36 H 2.454653 7.224174 10.620526 6.052888 6.858113 37 H 4.432904 8.679431 11.347447 6.562133 7.240968 38 H 6.778545 10.754611 12.658056 7.960289 8.731761 39 H 7.115243 9.727605 9.768543 5.788771 7.436565 40 H 4.914447 7.362421 7.999943 3.634404 5.621200 41 H 6.572401 4.511611 2.587767 2.245248 3.715856 42 H 8.874995 4.501435 2.594889 5.985295 6.036686 43 H 7.357883 2.554769 4.505997 5.763639 5.389073 44 H 4.133498 2.332168 6.139427 3.359858 2.075984 45 H 3.537315 3.865523 6.737726 2.712988 2.044054 46 H 4.210353 4.653565 5.518638 2.610508 5.164406 47 H 3.469108 4.387664 6.610679 3.935633 5.954221 48 H 4.613178 3.478436 4.914773 3.343535 5.238652 6 7 8 9 10 6 N 0.000000 7 N 2.261675 0.000000 8 N 4.460402 6.420448 0.000000 9 N 9.116805 11.207234 7.625298 0.000000 10 C 1.319934 1.359458 5.744924 9.896325 0.000000 11 C 2.203770 1.320714 5.643229 11.272355 2.087480 12 C 2.435962 3.601450 3.344734 9.964478 3.472918 13 C 3.302853 4.373175 2.957458 9.972369 4.272891 14 C 4.627987 5.867194 2.474975 10.038574 5.724113 15 C 5.746772 6.875615 3.182855 10.375964 6.758253 16 C 4.746874 6.430657 1.302564 8.885704 6.005732 17 C 6.066896 8.062159 2.305061 7.760439 7.385182 18 C 5.264114 7.371710 1.379590 6.862657 6.569619 19 C 8.192900 10.340497 6.483026 1.159675 9.057990 20 C 5.627479 7.855819 2.463294 5.387993 6.854530 21 C 6.510421 8.763888 3.726257 4.831183 7.699626 22 C 7.218755 9.473835 4.871045 3.508494 8.300447 23 C 7.146035 9.356888 5.080096 2.595378 8.131428 24 C 6.348250 8.508485 4.247566 3.510073 7.330821 25 C 5.538098 7.718886 2.868371 4.832891 6.652002 26 C 4.004134 4.280286 4.423042 11.315694 4.599565 27 C 4.347188 4.330421 5.191426 11.492906 4.675721 28 C 5.411738 4.865190 6.542594 12.808440 5.491854 29 C 6.105298 5.330862 7.211521 13.891298 6.172432 30 C 5.866999 5.286333 6.683486 13.754298 6.114727 31 C 4.884788 4.780494 5.352258 12.531483 5.377481 32 H 2.098955 2.151016 6.376298 9.609566 1.080718 33 H 3.231883 2.148050 6.120343 12.211226 3.147171 34 H 3.246999 4.988279 1.938018 8.134195 4.363476 35 H 5.105952 6.106422 3.316775 10.932338 6.143147 36 H 6.937378 8.959934 3.347610 7.717558 8.244877 37 H 6.873903 9.084517 4.065359 5.634852 8.089695 38 H 8.036485 10.276256 5.828171 3.489870 9.088311 39 H 6.612065 8.655718 4.887898 3.492753 7.471029 40 H 5.152329 7.215953 2.524646 5.646801 6.236255 41 H 4.136762 4.399777 4.942393 10.693343 4.476040 42 H 7.042054 6.038652 8.286372 14.894346 6.981533 43 H 6.665450 5.967873 7.441369 14.662581 6.889482 44 H 3.260241 3.972127 4.039151 10.878927 4.124444 45 H 2.515543 4.194329 2.734730 9.116610 3.750649 46 H 5.640276 6.899297 3.003161 9.652967 6.634599 47 H 6.653144 7.873720 3.486208 10.574218 7.728610 48 H 6.077387 6.861568 4.185586 11.333148 6.940677 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342369 1.553595 0.000000 14 C 4.761202 2.549923 1.564004 0.000000 15 C 5.837046 3.921439 2.559828 1.535490 0.000000 16 C 5.440837 2.967364 2.521405 1.506382 2.487607 17 C 7.217610 4.773354 4.810849 3.917135 4.684928 18 C 6.661481 4.353912 4.257701 3.669275 4.360469 19 C 10.318021 8.893350 8.893368 8.911186 9.277950 20 C 7.362385 5.317588 5.263292 4.931986 5.495752 21 C 8.331406 6.337269 6.493701 6.138054 6.787786 22 C 9.200877 7.409464 7.556326 7.334681 7.902996 23 C 9.203092 7.604041 7.591217 7.529412 7.943187 24 C 8.334683 6.779970 6.573030 6.590089 6.879421 25 C 7.371444 5.594153 5.324925 5.230506 5.568399 26 C 3.217712 2.512149 1.526225 2.538056 3.004396 27 C 3.596365 3.566501 2.532742 3.629409 3.683250 28 C 4.231039 4.701373 3.806289 4.779480 4.687085 29 C 4.541226 5.062981 4.350547 5.133921 5.128857 30 C 4.241723 4.382735 3.848990 4.427829 4.661966 31 C 3.585055 3.107815 2.563070 3.125059 3.627312 32 H 3.130875 4.459237 5.201482 6.632964 7.612557 33 H 1.080517 2.856856 3.532125 4.814531 5.835163 34 H 4.351459 2.648775 1.924643 2.495972 3.085092 35 H 4.879924 2.752094 2.166753 1.092273 2.154948 36 H 8.142198 5.731468 5.869874 4.953877 5.684908 37 H 8.570635 6.485422 6.781847 6.303482 7.067789 38 H 10.029187 8.261902 8.512800 8.264383 8.883805 39 H 8.587049 7.243733 6.918262 7.065678 7.216621 40 H 6.837595 5.127982 4.621424 4.608484 4.789231 41 H 3.895008 3.805268 2.724302 3.871288 3.833733 42 H 5.364845 6.107454 5.433382 6.185789 6.097154 43 H 4.901078 5.065844 4.698208 5.102220 5.375249 44 H 2.739472 1.090525 2.189894 2.811053 4.229432 45 H 3.310247 1.090397 2.180600 2.759750 4.196326 46 H 6.013960 4.218044 2.779543 2.168792 1.091945 47 H 6.795731 4.716560 3.511110 2.172223 1.092442 48 H 5.800271 4.242888 2.824212 2.173790 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431661 0.000000 18 C 2.226547 1.365960 0.000000 19 C 7.735597 6.614198 5.702987 0.000000 20 C 3.596479 2.537590 1.474755 4.228320 0.000000 21 C 4.717067 3.035097 2.503613 3.719906 1.400049 22 C 5.972998 4.411839 3.775555 2.453683 2.420808 23 C 6.316792 5.203120 4.267293 1.435703 2.792617 24 C 5.538090 4.939009 3.764653 2.454377 2.420716 25 C 4.155358 3.756391 2.486709 3.720919 1.399617 26 C 3.866611 6.243155 5.750359 10.265601 6.752696 27 C 4.883034 7.242775 6.558785 10.508414 7.369659 28 C 6.138823 8.536374 7.912804 11.845098 8.751338 29 C 6.585629 8.990823 8.553187 12.888461 9.542919 30 C 5.873519 8.211962 7.955599 12.700167 9.081650 31 C 4.526807 6.845963 6.597990 11.456132 7.748350 32 H 6.799664 7.999903 7.096286 8.866398 7.171526 33 H 5.699158 7.612318 7.191484 11.226092 8.044299 34 H 2.462924 4.205613 3.185734 7.077260 3.780450 35 H 2.119930 4.266237 4.328777 9.791525 5.699086 36 H 3.490180 1.079734 2.208312 6.610853 2.939432 37 H 4.822879 2.753793 2.728960 4.585141 2.160756 38 H 6.860092 5.077895 4.649077 2.674442 3.403838 39 H 6.179654 5.875500 4.633402 2.675665 3.403787 40 H 3.777294 4.022343 2.685853 4.594630 2.150437 41 H 4.905398 7.146776 6.288556 9.751931 6.912514 42 H 7.650999 10.058732 9.631176 13.907565 10.615009 43 H 6.516489 8.769530 8.653838 13.590481 9.854884 44 H 3.359417 5.097794 4.953159 9.791377 6.061155 45 H 2.575753 3.926594 3.505799 8.032404 4.421519 46 H 2.771999 4.808306 4.204383 8.592035 5.104591 47 H 2.697900 4.501987 4.416684 9.466700 5.610916 48 H 3.440275 5.717026 5.413293 10.251288 6.539413 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407737 1.399508 0.000000 24 C 2.788415 2.425800 1.398939 0.000000 25 C 2.413842 2.788737 2.407924 1.386168 0.000000 26 C 8.008347 9.045974 9.003605 7.910645 6.707504 27 C 8.683855 9.587458 9.346263 8.140989 7.064503 28 C 10.067073 10.970983 10.707371 9.482157 8.429832 29 C 10.820936 11.824511 11.687974 10.518396 9.384656 30 C 10.294370 11.398274 11.424171 10.348673 9.125622 31 C 8.937384 10.065529 10.151204 9.126063 7.870819 32 H 7.926388 8.358508 8.084598 7.338271 6.851594 33 H 9.043138 9.999583 10.059068 9.171642 8.125435 34 H 5.098529 5.984130 5.823903 4.714535 3.533823 35 H 6.793255 8.061600 8.386640 7.535263 6.162755 36 H 2.942337 4.261458 5.271859 5.280232 4.280307 37 H 1.084486 2.133642 3.385890 3.872652 3.401374 38 H 2.147259 1.083898 2.156825 3.407381 3.872605 39 H 3.872391 3.407508 2.156284 1.083985 2.147814 40 H 3.395016 3.872291 3.391192 2.142875 1.083570 41 H 8.245483 9.034186 8.661007 7.403017 6.428307 42 H 11.899063 12.891560 12.727166 11.538031 10.426113 43 H 11.020388 12.176452 12.285879 11.256889 10.001153 44 H 6.998342 8.150979 8.472114 7.719618 6.495135 45 H 5.339843 6.428562 6.725738 6.024944 4.851036 46 H 6.463423 7.450225 7.320544 6.160286 4.928980 47 H 6.816563 7.973433 8.115865 7.142647 5.826691 48 H 7.844936 8.947038 8.939351 7.825697 6.543540 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405870 1.385408 0.000000 29 C 2.824751 2.428693 1.385057 0.000000 30 C 2.442842 2.786051 2.381189 1.390395 0.000000 31 C 1.394818 2.379019 2.720873 2.393845 1.384228 32 H 5.571957 5.508136 6.292145 7.061991 7.112940 33 H 3.039411 3.518969 3.893939 3.885884 3.446207 34 H 3.197158 3.608512 4.993053 5.876723 5.635446 35 H 2.757162 4.038920 4.997545 5.054001 4.097914 36 H 7.296643 8.317846 9.606335 10.030243 9.206800 37 H 8.305320 9.121376 10.489961 11.129240 10.478389 38 H 10.017151 10.603360 11.987666 12.810962 12.339009 39 H 8.138907 8.185090 9.473588 10.602808 10.574547 40 H 5.903091 6.145433 7.489223 8.493153 8.325173 41 H 2.145674 1.081628 2.146282 3.402935 3.867574 42 H 3.907721 3.404380 2.147172 1.083164 2.162538 43 H 3.409887 3.868974 3.377848 2.162530 1.083424 44 H 2.748629 3.987483 4.922268 4.980849 4.053218 45 H 3.461188 4.469627 5.690296 6.120447 5.429161 46 H 3.332330 3.678852 4.772591 5.478654 5.250887 47 H 4.011306 4.743946 5.668893 5.992974 5.429161 48 H 2.669431 3.206032 3.958408 4.274092 3.879814 31 32 33 34 35 31 C 0.000000 32 H 6.416067 0.000000 33 H 2.987623 4.161778 0.000000 34 H 4.435534 4.999086 4.917485 0.000000 35 H 2.822264 7.126049 4.727876 3.497619 0.000000 36 H 7.843280 8.811889 8.542774 5.245373 5.211417 37 H 9.099540 8.383340 9.217113 5.628657 6.805472 38 H 10.991785 9.103624 10.832727 7.004689 8.928690 39 H 9.428049 7.387969 9.449251 5.000138 8.073234 40 H 7.128138 6.501676 7.550377 2.758987 5.623716 41 H 3.366856 5.163926 4.095477 3.167649 4.521624 42 H 3.386801 7.822782 4.648011 6.929935 6.061553 43 H 2.135390 7.906560 3.970759 6.557127 4.570443 44 H 2.817206 5.159664 2.705692 3.630493 2.567539 45 H 4.112148 4.598744 3.800789 2.535776 3.068549 46 H 4.260295 7.381392 6.168668 2.655925 3.061222 47 H 4.435410 8.581602 6.759698 3.899524 2.514254 48 H 3.079947 7.835950 5.637718 3.749909 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.336666 0.000000 38 H 4.727096 2.458308 0.000000 39 H 6.290719 4.956590 4.301992 0.000000 40 H 4.746266 4.297250 4.956168 2.472962 0.000000 41 H 8.222500 8.794595 10.072388 7.344579 5.464534 42 H 11.094236 12.212336 13.882462 11.581826 9.514973 43 H 9.715145 11.120535 13.085314 11.535307 9.242408 44 H 5.988118 7.000765 8.947399 8.244486 6.076676 45 H 4.832366 5.443894 7.240755 6.600256 4.559931 46 H 5.819330 6.901116 8.477568 6.381402 4.040961 47 H 5.394098 7.007710 8.907887 7.553479 5.155270 48 H 6.714893 8.126421 9.937848 8.087072 5.700810 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950577 2.519447 0.000000 44 H 4.469894 5.977627 4.533301 0.000000 45 H 4.538824 7.175523 6.084931 1.772510 0.000000 46 H 3.518119 6.439029 6.085615 4.761998 4.407670 47 H 4.912447 6.913015 6.010074 4.911753 4.850919 48 H 3.563379 5.175802 4.578618 4.426097 4.754468 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774206 1.771493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321937 0.0729804 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5437616291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5013078845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000044 -0.000001 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1365 733. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 0.000001259 -0.000001450 2 9 0.000001727 0.000001731 0.000001837 3 9 -0.000002515 0.000000567 0.000000918 4 8 0.000003251 0.000001122 -0.000005277 5 7 0.000004778 0.000002139 -0.000000758 6 7 -0.000000880 -0.000003531 0.000003096 7 7 -0.000000536 -0.000002480 -0.000001712 8 7 -0.000004939 -0.000002883 0.000006219 9 7 -0.000002113 -0.000001661 -0.000002425 10 6 0.000000274 0.000001337 -0.000002732 11 6 0.000002327 0.000003584 0.000002176 12 6 -0.000000745 -0.000001096 0.000000689 13 6 -0.000002539 -0.000001013 -0.000000678 14 6 -0.000000251 0.000003859 -0.000003187 15 6 -0.000002581 0.000002991 0.000001558 16 6 -0.000000722 0.000001485 -0.000003588 17 6 0.000000697 0.000000540 0.000001277 18 6 0.000006414 0.000002613 -0.000001645 19 6 0.000000798 -0.000001188 -0.000003322 20 6 -0.000003604 -0.000000003 -0.000000011 21 6 0.000001266 0.000000325 -0.000001781 22 6 0.000003080 -0.000003292 0.000000393 23 6 -0.000003832 -0.000002320 -0.000000967 24 6 0.000000135 -0.000002826 0.000000046 25 6 -0.000000749 -0.000001294 -0.000000090 26 6 -0.000005877 0.000001307 0.000000301 27 6 -0.000001232 0.000000466 -0.000000482 28 6 0.000000058 0.000001139 -0.000003221 29 6 -0.000001950 0.000000522 0.000001088 30 6 0.000001323 0.000000556 0.000001640 31 6 0.000002304 0.000000796 0.000000491 32 1 0.000002263 -0.000002435 -0.000000524 33 1 0.000003280 -0.000000921 0.000001434 34 1 -0.000002463 -0.000002047 0.000004696 35 1 0.000002652 0.000000628 0.000002281 36 1 -0.000000958 -0.000000194 0.000002078 37 1 0.000000644 -0.000000635 0.000000781 38 1 0.000001205 -0.000001690 -0.000001156 39 1 -0.000000522 -0.000001688 -0.000001082 40 1 0.000000267 -0.000000814 -0.000000953 41 1 0.000001135 -0.000000570 0.000000698 42 1 -0.000000468 0.000001061 0.000000991 43 1 0.000000395 0.000001480 0.000001298 44 1 0.000001550 0.000000970 0.000000297 45 1 -0.000000221 -0.000000139 0.000000156 46 1 -0.000000796 -0.000000524 -0.000000617 47 1 -0.000000799 0.000001747 0.000000107 48 1 -0.000001257 0.000001019 0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000002071 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 0.000005519 RMS 0.000001172 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= 9.52D-10 DEPred=-8.84D-11 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00011 0.00202 0.00313 0.00400 0.00497 Eigenvalues --- 0.00708 0.00792 0.00957 0.01293 0.01436 Eigenvalues --- 0.01624 0.01750 0.01891 0.01940 0.01976 Eigenvalues --- 0.02001 0.02099 0.02116 0.02154 0.02159 Eigenvalues --- 0.02186 0.02193 0.02235 0.02261 0.02300 Eigenvalues --- 0.02322 0.02389 0.02462 0.02533 0.02682 Eigenvalues --- 0.02884 0.03259 0.03742 0.04065 0.04504 Eigenvalues --- 0.04835 0.04928 0.05030 0.05442 0.05538 Eigenvalues --- 0.05645 0.05889 0.06468 0.06755 0.07150 Eigenvalues --- 0.07440 0.07967 0.08232 0.08644 0.11311 Eigenvalues --- 0.12088 0.13213 0.13505 0.13976 0.14430 Eigenvalues --- 0.14667 0.14843 0.15168 0.15326 0.15675 Eigenvalues --- 0.15781 0.15813 0.15914 0.16049 0.16607 Eigenvalues --- 0.16993 0.17869 0.18566 0.19512 0.19785 Eigenvalues --- 0.20527 0.21378 0.21678 0.21879 0.22200 Eigenvalues --- 0.22814 0.23045 0.23211 0.24111 0.24322 Eigenvalues --- 0.24462 0.24820 0.24995 0.25728 0.26420 Eigenvalues --- 0.26951 0.28076 0.29324 0.29909 0.30582 Eigenvalues --- 0.31063 0.31954 0.32696 0.33625 0.33785 Eigenvalues --- 0.34117 0.34302 0.34522 0.34751 0.35255 Eigenvalues --- 0.35318 0.35396 0.35446 0.35548 0.35642 Eigenvalues --- 0.35747 0.36026 0.36126 0.36457 0.36902 Eigenvalues --- 0.37273 0.37542 0.38213 0.38964 0.39076 Eigenvalues --- 0.40289 0.41596 0.42527 0.42997 0.44023 Eigenvalues --- 0.44418 0.44576 0.45691 0.46340 0.47082 Eigenvalues --- 0.47437 0.47904 0.48465 0.49269 0.49728 Eigenvalues --- 0.50397 0.51520 0.52530 0.54051 0.57881 Eigenvalues --- 0.60764 0.65584 1.20626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-6.61638929D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01067 0.01097 0.04750 0.40845 0.52241 Iteration 1 RMS(Cart)= 0.00005957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 -0.00001 0.00000 -0.00001 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83985 0.00001 0.00001 0.00000 0.00001 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73406 R10 2.49431 0.00000 0.00001 0.00000 0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60705 0.00000 -0.00001 0.00000 -0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 -0.00001 0.00000 -0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95554 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90166 0.00000 -0.00001 0.00000 -0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06410 0.00000 -0.00001 0.00000 -0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04040 0.00000 0.00001 0.00000 0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 -0.00001 0.00000 -0.00001 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 -0.00001 0.00000 0.00000 2.25742 A6 1.78777 0.00000 -0.00001 0.00000 -0.00001 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95814 0.00000 0.00001 0.00000 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00001 0.00000 0.00001 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85872 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93050 0.00000 -0.00001 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00001 0.00000 0.00001 1.91445 A22 1.92936 0.00000 0.00001 0.00000 0.00001 1.92937 A23 1.86881 0.00000 0.00001 0.00000 0.00001 1.86882 A24 1.91554 0.00000 -0.00001 0.00000 -0.00001 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92733 0.00000 -0.00001 0.00000 -0.00001 1.92731 A27 1.94348 0.00000 0.00001 0.00000 0.00001 1.94349 A28 1.92678 0.00000 0.00001 0.00000 0.00001 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92198 0.00000 0.00001 0.00000 0.00001 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 -0.00001 0.00000 -0.00001 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98460 0.00000 -0.00001 0.00000 -0.00001 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00001 0.00000 0.00001 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11360 0.00000 0.00001 0.00000 0.00001 2.11361 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00001 0.00000 0.00001 2.09984 A53 2.07673 0.00000 -0.00001 0.00000 -0.00001 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09985 0.00000 0.00001 0.00000 0.00001 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00001 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00001 2.08481 A65 2.09221 0.00000 -0.00001 0.00000 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07588 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14095 0.00000 -0.00002 0.00000 -0.00002 3.14093 A85 3.14259 0.00000 -0.00001 0.00000 -0.00001 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11233 0.00000 0.00002 0.00000 0.00002 -3.11231 D5 1.24829 0.00000 0.00002 0.00000 0.00002 1.24830 D6 -0.86635 0.00000 0.00002 0.00000 0.00002 -0.86634 D7 -2.96657 0.00000 0.00003 0.00000 0.00003 -2.96654 D8 0.00556 0.00000 -0.00001 0.00000 -0.00001 0.00555 D9 3.08555 0.00000 -0.00002 0.00000 -0.00003 3.08552 D10 -0.00685 0.00000 0.00001 0.00000 0.00001 -0.00683 D11 3.14112 0.00000 -0.00002 0.00000 -0.00002 3.14110 D12 -3.08011 0.00000 0.00003 0.00000 0.00003 -3.08008 D13 0.06786 0.00000 -0.00001 0.00001 0.00000 0.06786 D14 -1.59136 0.00000 0.00003 0.00000 0.00003 -1.59132 D15 2.54997 0.00000 0.00004 0.00000 0.00004 2.55001 D16 0.50555 0.00000 0.00004 0.00000 0.00004 0.50560 D17 1.47517 0.00000 0.00002 -0.00001 0.00001 1.47518 D18 -0.66669 0.00000 0.00003 -0.00001 0.00002 -0.66667 D19 -2.71111 0.00000 0.00003 -0.00001 0.00002 -2.71109 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13200 0.00000 0.00002 0.00000 0.00002 3.13201 D22 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D23 -3.13578 0.00000 -0.00001 0.00000 -0.00001 -3.13579 D24 0.00478 0.00000 -0.00001 0.00000 -0.00001 0.00477 D25 3.13970 0.00000 0.00002 0.00000 0.00002 3.13972 D26 -0.00818 0.00000 -0.00001 0.00000 -0.00001 -0.00819 D27 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D28 0.01490 0.00000 0.00001 0.00000 0.00001 0.01491 D29 -3.13692 0.00000 -0.00004 0.00000 -0.00004 -3.13695 D30 0.94370 0.00000 -0.00002 0.00000 -0.00002 0.94368 D31 3.06666 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0.00003 0.00000 0.00003 -3.13924 D50 2.04191 0.00000 0.00004 0.00000 0.00005 2.04196 D51 -1.06660 0.00000 0.00004 0.00000 0.00004 -1.06656 D52 -2.13227 0.00000 0.00003 0.00000 0.00003 -2.13224 D53 1.04240 0.00000 0.00002 0.00000 0.00003 1.04243 D54 1.00526 0.00000 0.00000 0.00000 0.00000 1.00525 D55 3.10226 0.00000 0.00000 0.00000 0.00000 3.10225 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13324 0.00000 -0.00001 0.00000 -0.00001 -1.13326 D58 0.96376 0.00000 -0.00001 0.00000 -0.00002 0.96374 D59 3.05517 0.00000 -0.00001 0.00000 -0.00002 3.05515 D60 3.08315 0.00000 0.00000 0.00000 0.00000 3.08315 D61 -1.10303 0.00000 0.00000 0.00000 -0.00001 -1.10304 D62 0.98838 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.36829 0.00000 0.00001 0.00000 0.00002 2.36831 D64 -0.78807 0.00000 0.00000 0.00000 0.00001 -0.78806 D65 -1.76651 0.00000 0.00002 0.00000 0.00003 -1.76648 D66 1.36031 0.00000 0.00002 0.00000 0.00002 1.36033 D67 0.30829 0.00000 0.00002 0.00000 0.00003 0.30832 D68 -2.84808 0.00000 0.00002 0.00000 0.00002 -2.84805 D69 -0.01461 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13808 0.00000 0.00005 0.00000 0.00004 3.13812 D71 3.10381 0.00000 -0.00003 0.00000 -0.00003 3.10378 D72 -0.02668 0.00000 0.00002 0.00000 0.00002 -0.02666 D73 2.83217 0.00000 0.00002 0.00001 0.00003 2.83220 D74 -0.30763 0.00000 0.00002 0.00001 0.00003 -0.30760 D75 -0.32104 0.00000 -0.00003 0.00001 -0.00002 -0.32105 D76 2.82235 0.00000 -0.00003 0.00001 -0.00002 2.82233 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11066 0.00000 0.00000 0.00000 0.00001 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13524 D82 0.00037 0.00000 0.00001 0.00000 0.00001 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13946 0.00000 0.00001 0.00000 0.00001 -3.13945 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00727 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01637 0.00000 -0.00001 0.00000 -0.00001 0.01636 D89 3.13879 0.00000 -0.00005 0.00000 -0.00005 3.13873 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D91 0.00697 0.00000 -0.00004 0.00000 -0.00004 0.00693 D92 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14081 0.00000 0.00005 0.00000 0.00005 3.14086 D94 0.00205 0.00000 0.00003 0.00000 0.00003 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13987 0.00000 -0.00001 0.00000 -0.00001 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13563 0.00000 -0.00001 0.00000 -0.00001 -3.13564 D99 3.13870 0.00000 0.00002 0.00000 0.00002 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10884 0.00000 -0.00002 0.00000 -0.00002 -3.10886 D102 0.02630 0.00000 -0.00003 0.00000 -0.00003 0.02626 D103 0.00144 0.00000 -0.00002 0.00000 -0.00002 0.00142 D104 3.13658 0.00000 -0.00003 0.00000 -0.00003 3.13655 D105 -0.02332 0.00000 0.00002 0.00000 0.00002 -0.02330 D106 3.10756 0.00000 0.00003 0.00000 0.00003 3.10759 D107 -3.13280 0.00000 0.00002 0.00000 0.00002 -3.13279 D108 -0.00192 0.00000 0.00002 0.00000 0.00002 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00001 0.00000 0.00001 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14072 0.00000 0.00002 0.00000 0.00002 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00103 0.00000 0.00001 0.00000 0.00001 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00057 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00001 0.00000 0.00001 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.023501D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992097 7.926219 6.673685 2 9 0 -2.014833 10.809370 2.836361 3 9 0 2.403549 9.481220 -0.007314 4 8 0 1.073320 8.394736 4.462045 5 7 0 1.118731 11.163825 5.087800 6 7 0 2.143238 10.900659 5.930142 7 7 0 2.713908 12.533202 4.472634 8 7 0 -0.509839 7.358281 6.485078 9 7 0 3.787403 4.284650 11.983383 10 6 0 3.070930 11.746337 5.522158 11 6 0 1.479645 12.132291 4.227398 12 6 0 -0.105594 10.394857 5.142204 13 6 0 -0.065297 9.168645 4.189080 14 6 0 -1.364278 8.316389 4.369067 15 6 0 -1.369620 7.100458 3.431408 16 6 0 -1.497273 7.857335 5.797623 17 6 0 -2.208361 7.236614 8.038621 18 6 0 -0.889754 7.008703 7.764418 19 6 0 2.997212 4.747632 11.271983 20 6 0 0.110848 6.432131 8.681618 21 6 0 -0.107481 6.402879 10.064229 22 6 0 0.833228 5.848453 10.917195 23 6 0 2.017882 5.319994 10.391900 24 6 0 2.251850 5.352247 9.013044 25 6 0 1.301855 5.905480 8.168709 26 6 0 0.057828 9.654019 2.747343 27 6 0 1.183257 9.331007 1.991460 28 6 0 1.306133 9.807516 0.696393 29 6 0 0.343034 10.607145 0.103591 30 6 0 -0.785386 10.935825 0.846443 31 6 0 -0.906450 10.458291 2.140037 32 1 0 4.037456 11.801951 6.002458 33 1 0 0.820440 12.508983 3.458592 34 1 0 0.916328 7.957451 5.317647 35 1 0 -2.220438 8.952054 4.132483 36 1 0 -2.756609 7.023034 8.943960 37 1 0 -1.010529 6.831377 10.484947 38 1 0 0.658949 5.831169 11.986849 39 1 0 3.171062 4.943628 8.609185 40 1 0 1.477153 5.927216 7.099633 41 1 0 1.959022 8.713480 2.423635 42 1 0 0.474327 10.962679 -0.911101 43 1 0 -1.570783 11.558113 0.434479 44 1 0 -0.944901 11.045774 4.894990 45 1 0 -0.214873 10.059241 6.173895 46 1 0 -0.487713 6.482564 3.612498 47 1 0 -2.263837 6.495553 3.598420 48 1 0 -1.362006 7.422329 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898230 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651717 4.243819 4.788018 0.000000 5 N 5.467726 3.874771 5.517436 2.839276 0.000000 6 N 5.980954 5.183568 6.110315 3.095107 1.352187 7 N 7.656853 5.292446 5.429627 4.451802 2.190482 8 N 2.553376 5.242915 7.426025 2.770072 4.368843 9 N 9.349628 12.645392 13.141393 8.990528 10.099204 10 C 7.258072 5.827213 6.012588 4.043206 2.083043 11 C 6.608466 3.987039 5.080803 3.766892 1.344796 12 C 4.095302 3.022239 5.800695 2.419285 1.446805 13 C 4.035225 2.884878 4.878793 1.403529 2.488044 14 C 2.848383 2.997893 5.891185 2.440629 3.845752 15 C 3.718424 3.811353 5.632907 2.950479 5.044451 16 C 1.733991 4.213248 7.179882 2.946273 4.275535 17 C 1.718385 6.313917 9.541752 4.990248 5.932947 18 C 2.539957 6.324289 8.795397 4.084167 5.335104 19 C 8.192654 11.533646 12.246707 7.961029 9.107159 20 C 3.986523 7.605641 9.489518 4.752154 6.026631 21 C 4.705036 8.677398 10.826700 6.061869 6.995358 22 C 6.079277 9.900608 11.619286 6.943354 7.894082 23 C 6.761466 10.172621 11.207506 6.746067 7.943067 24 C 6.292608 9.280959 9.921608 5.599756 7.103938 25 C 4.975591 7.967590 8.991496 4.470792 6.097190 26 C 5.263411 2.374592 3.622209 2.357376 2.980398 27 C 6.428859 3.623147 2.346651 2.644330 3.598710 28 C 7.598821 4.075782 1.343872 4.028683 4.599908 29 C 7.840701 3.615033 2.350686 4.942083 5.074834 30 C 6.919830 2.342499 3.607504 4.794215 4.654757 31 C 5.596005 1.355226 4.064710 3.683676 3.645332 32 H 8.055212 6.902144 6.646262 4.771592 3.124541 33 H 6.773033 3.363723 4.866836 4.242393 2.133717 34 H 4.137101 4.783506 5.734885 0.973612 3.220967 35 H 2.847016 2.274165 6.228899 3.356793 4.117598 36 H 2.454659 7.224219 10.620509 6.052891 6.858162 37 H 4.432946 8.679512 11.347473 6.562155 7.241067 38 H 6.778575 10.754675 12.658059 7.960293 8.731866 39 H 7.115233 9.727586 9.768463 5.788733 7.436602 40 H 4.914431 7.362396 7.999865 3.634364 5.621210 41 H 6.572387 4.511610 2.587768 2.245257 3.715919 42 H 8.874974 4.501432 2.594888 5.985300 6.036765 43 H 7.357885 2.554767 4.505993 5.763638 5.389096 44 H 4.133568 2.332080 6.139424 3.359861 2.075979 45 H 3.537307 3.865447 6.737772 2.713015 2.044066 46 H 4.210338 4.653573 5.518548 2.610547 5.164435 47 H 3.469066 4.387682 6.610599 3.935653 5.954224 48 H 4.613154 3.478443 4.914701 3.343576 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460405 6.420458 0.000000 9 N 9.116830 11.207246 7.625278 0.000000 10 C 1.319937 1.359456 5.744924 9.896340 0.000000 11 C 2.203772 1.320711 5.643255 11.272379 2.087475 12 C 2.435966 3.601449 3.344775 9.964527 3.472920 13 C 3.302847 4.373171 2.957472 9.972355 4.272881 14 C 4.627967 5.867184 2.474983 10.038554 5.724093 15 C 5.746771 6.875614 3.182861 10.375932 6.758249 16 C 4.746863 6.430659 1.302565 8.885691 6.005722 17 C 6.066904 8.062185 2.305054 7.760440 7.385194 18 C 5.264118 7.371724 1.379584 6.862647 6.569622 19 C 8.192941 10.340527 6.483005 1.159674 9.058024 20 C 5.627519 7.855860 2.463289 5.387985 6.854565 21 C 6.510486 8.763962 3.726259 4.831167 7.699691 22 C 7.218837 9.473922 4.871044 3.508474 8.300528 23 C 7.146106 9.356951 5.080083 2.595373 8.131494 24 C 6.348304 8.508522 4.247554 3.510072 7.330864 25 C 5.538133 7.718909 2.868358 4.832886 6.652027 26 C 4.004155 4.280314 4.423045 11.315666 4.599585 27 C 4.347251 4.330494 5.191418 11.492860 4.675785 28 C 5.411824 4.865305 6.542583 12.808392 5.491953 29 C 6.105373 5.330973 7.211510 13.891259 6.172523 30 C 5.867033 5.286391 6.683483 13.754271 6.114771 31 C 4.884791 4.780508 5.352265 12.531463 5.377486 32 H 2.098956 2.151016 6.376285 9.609569 1.080719 33 H 3.231882 2.148043 6.120375 12.211249 3.147164 34 H 3.246988 4.988270 1.938003 8.134162 4.363461 35 H 5.105909 6.106398 3.316770 10.932313 6.143109 36 H 6.937404 8.959981 3.347606 7.717573 8.244910 37 H 6.873977 9.084611 4.065375 5.634828 8.089772 38 H 8.036575 10.276358 5.828175 3.489837 9.088404 39 H 6.612103 8.655730 4.887884 3.492756 7.471051 40 H 5.152330 7.215936 2.524631 5.646796 6.236242 41 H 4.136820 4.399833 4.942384 10.693283 4.476093 42 H 7.042138 6.038780 8.286358 14.894303 6.981639 43 H 6.665472 5.967921 7.441367 14.662559 6.889515 44 H 3.260245 3.972116 4.039216 10.879008 4.124442 45 H 2.515569 4.194345 2.734780 9.116703 3.750674 46 H 5.640296 6.899307 3.003180 9.652935 6.634610 47 H 6.653134 7.873716 3.486202 10.574177 7.728599 48 H 6.077397 6.861578 4.185594 11.333116 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553598 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837059 3.921435 2.559829 1.535488 0.000000 16 C 5.440854 2.967383 2.521409 1.506384 2.487596 17 C 7.217648 4.773401 4.810866 3.917144 4.684916 18 C 6.661510 4.353959 4.257713 3.669282 4.360467 19 C 10.318061 8.893411 8.893359 8.911166 9.277911 20 C 7.362438 5.317659 5.263310 4.931990 5.495740 21 C 8.331489 6.337367 6.493736 6.138072 6.787778 22 C 9.200970 7.409568 7.556359 7.334693 7.902979 23 C 9.203161 7.604124 7.591227 7.529403 7.943153 24 C 8.334729 6.780034 6.573028 6.590072 6.879386 25 C 7.371480 5.594207 5.324922 5.230490 5.568373 26 C 3.217757 2.512152 1.526222 2.538037 3.004368 27 C 3.596451 3.566525 2.532742 3.629380 3.683202 28 C 4.231157 4.701402 3.806290 4.779445 4.687017 29 C 4.541336 5.062998 4.350544 5.133884 5.128782 30 C 4.241786 4.382730 3.848984 4.427803 4.661911 31 C 3.585080 3.107796 2.563065 3.125048 3.627286 32 H 3.130872 4.459239 5.201463 6.632936 7.612543 33 H 1.080514 2.856854 3.532139 4.814541 5.835174 34 H 4.351466 2.648784 1.924641 2.495958 3.085109 35 H 4.879910 2.752050 2.166736 1.092269 2.154949 36 H 8.142255 5.731529 5.869897 4.953888 5.684890 37 H 8.570739 6.485538 6.781905 6.303522 7.067798 38 H 10.029295 8.262018 8.512842 8.264404 8.883793 39 H 8.587073 7.243779 6.918245 7.065651 7.216584 40 H 6.837594 5.128004 4.621399 4.608456 4.789205 41 H 3.895078 3.805297 2.724305 3.871267 3.833706 42 H 5.364963 6.107473 5.433378 6.185749 6.097071 43 H 4.901125 5.065829 4.698200 5.102196 5.375197 44 H 2.739456 1.090524 2.189892 2.811053 4.229419 45 H 3.310253 1.090397 2.180602 2.759723 4.196317 46 H 6.013985 4.218063 2.779553 2.168797 1.091947 47 H 6.795740 4.716551 3.511108 2.172221 1.092441 48 H 5.800292 4.242883 2.824220 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717084 3.035110 2.503618 3.719897 1.400049 22 C 5.973011 4.411853 3.775559 2.453673 2.420810 23 C 6.316787 5.203122 4.267287 1.435699 2.792614 24 C 5.538079 4.939010 3.764649 2.454369 2.420719 25 C 4.155346 3.756388 2.486705 3.720908 1.399619 26 C 3.866604 6.243163 5.750362 10.265579 6.752703 27 C 4.883014 7.242769 6.558774 10.508371 7.369651 28 C 6.138799 8.536365 7.912791 11.845053 8.751329 29 C 6.585605 8.990817 8.553176 12.888426 9.542913 30 C 5.873506 8.211969 7.955600 12.700144 9.081655 31 C 4.526807 6.845981 6.598000 11.456118 7.748363 32 H 6.799645 7.999905 7.096275 8.866421 7.171548 33 H 5.699183 7.612369 7.191522 11.226130 8.044355 34 H 2.462900 4.205590 3.185710 7.077226 3.780437 35 H 2.119922 4.266239 4.328775 9.791502 5.699082 36 H 3.490189 1.079737 2.208319 6.610870 2.939439 37 H 4.822915 2.753821 2.728976 4.585129 2.160759 38 H 6.860114 5.077917 4.649085 2.674428 3.403840 39 H 6.179638 5.875501 4.633399 2.675656 3.403792 40 H 3.777274 4.022341 2.685852 4.594617 2.150443 41 H 4.905380 7.146766 6.288541 9.751874 6.912499 42 H 7.650971 10.058722 9.631162 13.907526 10.615001 43 H 6.516478 8.769540 8.653840 13.590465 9.854891 44 H 3.359465 5.097886 4.953242 9.791470 6.061259 45 H 2.575756 3.926630 3.505854 8.032508 4.421617 46 H 2.772000 4.808304 4.204391 8.591996 5.104586 47 H 2.697881 4.501958 4.416669 9.466649 5.610887 48 H 3.440267 5.717016 5.413293 10.251251 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008374 9.045997 9.003602 7.910625 6.707485 27 C 8.683866 9.587463 9.346241 8.140950 7.064468 28 C 10.067086 10.970990 10.707348 9.482115 8.429793 29 C 10.820957 11.824528 11.687959 10.518359 9.384621 30 C 10.294403 11.398303 11.424168 10.348649 9.125597 31 C 8.937423 10.065564 10.151209 9.126049 7.870805 32 H 7.926440 8.358579 8.084655 7.338304 6.851607 33 H 9.043228 9.999679 10.059135 9.171682 8.125467 34 H 5.098521 5.984122 5.823886 4.714517 3.533804 35 H 6.793268 8.061609 8.386628 7.535241 6.162733 36 H 2.942358 4.261482 5.271872 5.280242 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391184 2.142870 1.083571 41 H 8.245482 9.034177 8.660973 7.402969 6.428266 42 H 11.899081 12.891575 12.727148 11.537989 10.426074 43 H 11.020426 12.176487 12.285882 11.256869 10.001131 44 H 6.998484 8.151125 8.472229 7.719705 6.495211 45 H 5.339964 6.428697 6.725863 6.025055 4.851132 46 H 6.463417 7.450207 7.320510 6.160253 4.928959 47 H 6.816534 7.973395 8.115813 7.142600 5.826653 48 H 7.844932 8.947025 8.939321 7.825665 6.543517 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508187 6.292235 7.062077 7.112979 33 H 3.039453 3.519041 3.894043 3.885992 3.446277 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757147 4.038901 4.997523 5.053977 4.097899 36 H 7.296657 8.317845 9.606331 10.030243 9.206815 37 H 8.305373 9.121413 10.490001 11.129291 10.478451 38 H 10.017186 10.603376 11.987685 12.810994 12.339054 39 H 8.138870 8.185032 9.473523 10.602749 10.574501 40 H 5.903047 6.145372 7.489156 8.493088 8.325120 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987477 4.922262 4.980831 4.053180 45 H 3.461189 4.469659 5.690330 6.120461 5.429146 46 H 3.332302 3.678795 4.772511 5.478571 5.250829 47 H 4.011280 4.743899 5.668823 5.992895 5.429108 48 H 2.669409 3.205991 3.958338 4.274008 3.879751 31 32 33 34 35 31 C 0.000000 32 H 6.416067 0.000000 33 H 2.987654 4.161771 0.000000 34 H 4.435530 4.999058 4.917492 0.000000 35 H 2.822260 7.126005 4.727876 3.497592 0.000000 36 H 7.843306 8.811912 8.542844 5.245356 5.211422 37 H 9.099608 8.383404 9.217230 5.628660 6.805509 38 H 10.991835 9.103707 10.832841 7.004683 8.928710 39 H 9.428015 7.387980 9.449266 5.000117 8.073203 40 H 7.128098 6.501650 7.550371 2.758958 5.623682 41 H 3.366856 5.163963 4.095529 3.167663 4.521610 42 H 3.386797 7.822887 4.648125 6.929939 6.061527 43 H 2.135387 7.906592 3.970814 6.557120 4.570430 44 H 2.817158 5.159667 2.705669 3.630503 2.567504 45 H 4.112119 4.598775 3.800786 2.535803 3.068471 46 H 4.260268 7.381391 6.168686 2.655966 3.061226 47 H 4.435388 8.581582 6.759708 3.899530 2.514260 48 H 3.079920 7.835949 5.637733 3.749938 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336700 0.000000 38 H 4.727129 2.458309 0.000000 39 H 6.290730 4.956590 4.301984 0.000000 40 H 4.746272 4.297258 4.956165 2.472958 0.000000 41 H 8.222495 8.794617 10.072386 7.344511 5.464468 42 H 11.094232 12.212386 13.882493 11.581761 9.514904 43 H 9.715164 11.120604 13.085368 11.535265 9.242358 44 H 5.988229 7.000934 8.947564 8.244548 6.076712 45 H 4.832416 5.444020 7.240898 6.600355 4.559997 46 H 5.819320 6.901128 8.477553 6.381366 4.040942 47 H 5.394058 7.007697 8.907852 7.553434 5.155240 48 H 6.714875 8.126436 9.937840 8.087036 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469895 5.977609 4.533253 0.000000 45 H 4.538869 7.175539 6.084900 1.772508 0.000000 46 H 3.518080 6.438937 6.085561 4.762006 4.407699 47 H 4.912418 6.912926 6.010022 4.911741 4.850896 48 H 3.563367 5.175709 4.578556 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415498774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990962904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000048 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3064 1661. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000027 0.000001199 0.000000814 2 9 0.000000360 0.000001644 0.000001151 3 9 -0.000000990 0.000000041 -0.000000433 4 8 -0.000000403 -0.000000099 -0.000000218 5 7 0.000001202 -0.000000667 0.000000177 6 7 0.000001230 -0.000000846 0.000000050 7 7 0.000001677 -0.000000857 0.000000119 8 7 -0.000000338 0.000000120 -0.000000061 9 7 -0.000000332 -0.000002770 -0.000001931 10 6 0.000001520 -0.000001398 -0.000000171 11 6 0.000001330 -0.000000152 0.000000480 12 6 0.000000801 0.000000144 0.000000430 13 6 0.000000043 0.000000520 0.000000227 14 6 -0.000000441 0.000000810 0.000000482 15 6 -0.000001128 0.000001164 0.000000215 16 6 0.000000052 0.000000888 0.000000541 17 6 0.000000129 0.000000790 0.000000556 18 6 -0.000000141 0.000000160 -0.000000102 19 6 0.000000187 -0.000002674 -0.000001025 20 6 -0.000000067 -0.000000570 -0.000000348 21 6 0.000000252 -0.000000613 -0.000000349 22 6 0.000000091 -0.000001236 -0.000000572 23 6 -0.000000193 -0.000001659 -0.000001186 24 6 -0.000000468 -0.000001588 -0.000001304 25 6 -0.000000648 -0.000000929 -0.000000794 26 6 -0.000000119 0.000000680 0.000000364 27 6 -0.000000477 0.000000360 -0.000000149 28 6 -0.000000836 0.000000524 0.000000081 29 6 -0.000000449 0.000000987 0.000000433 30 6 -0.000000107 0.000001424 0.000000611 31 6 -0.000000065 0.000001221 0.000000793 32 1 0.000001655 -0.000001850 -0.000000403 33 1 0.000001269 0.000000126 0.000000565 34 1 -0.000000290 -0.000000308 -0.000000192 35 1 -0.000000198 0.000001488 0.000000724 36 1 0.000000264 0.000000795 0.000000577 37 1 0.000000550 -0.000000320 0.000000005 38 1 0.000000544 -0.000001400 -0.000000600 39 1 -0.000000827 -0.000001960 -0.000001459 40 1 -0.000000812 -0.000000840 -0.000000824 41 1 -0.000000778 -0.000000157 -0.000000441 42 1 -0.000000596 0.000001173 0.000000430 43 1 0.000000051 0.000001857 0.000001103 44 1 0.000000949 0.000000787 0.000000774 45 1 0.000000943 0.000000198 0.000000436 46 1 -0.000001538 0.000000792 -0.000000167 47 1 -0.000001514 0.000001575 0.000000340 48 1 -0.000001369 0.000001424 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 RMS 0.000000899 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 0.000000065 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= -8.94D-10 DEPred=-1.02D-09 R= 8.74D-01 Trust test= 8.74D-01 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00075 0.00147 0.00306 0.00401 0.00632 Eigenvalues --- 0.00742 0.00850 0.01000 0.01225 0.01321 Eigenvalues --- 0.01519 0.01752 0.01812 0.01922 0.01937 Eigenvalues --- 0.02026 0.02050 0.02088 0.02115 0.02165 Eigenvalues --- 0.02175 0.02191 0.02229 0.02254 0.02299 Eigenvalues --- 0.02340 0.02419 0.02524 0.02729 0.02800 Eigenvalues --- 0.03129 0.03485 0.03986 0.04341 0.04403 Eigenvalues --- 0.04650 0.04847 0.04946 0.05259 0.05501 Eigenvalues --- 0.05570 0.05806 0.06238 0.06620 0.07024 Eigenvalues --- 0.07556 0.07613 0.08085 0.08592 0.10944 Eigenvalues --- 0.11706 0.12411 0.12786 0.13884 0.14246 Eigenvalues --- 0.14628 0.14739 0.15131 0.15334 0.15557 Eigenvalues --- 0.15751 0.15886 0.15919 0.16264 0.16338 Eigenvalues --- 0.17069 0.17163 0.18622 0.19772 0.20078 Eigenvalues --- 0.20579 0.21171 0.21811 0.22151 0.22309 Eigenvalues --- 0.22530 0.22924 0.23107 0.23908 0.24525 Eigenvalues --- 0.24845 0.25033 0.25308 0.26377 0.26841 Eigenvalues --- 0.27415 0.28774 0.29551 0.29894 0.30354 Eigenvalues --- 0.31454 0.31972 0.32310 0.33073 0.33530 Eigenvalues --- 0.34257 0.34364 0.34532 0.34876 0.35323 Eigenvalues --- 0.35373 0.35424 0.35547 0.35672 0.35735 Eigenvalues --- 0.35804 0.36109 0.36199 0.36514 0.36936 Eigenvalues --- 0.37016 0.37328 0.37844 0.39214 0.39735 Eigenvalues --- 0.41001 0.41646 0.42490 0.43050 0.44288 Eigenvalues --- 0.44924 0.45378 0.46031 0.46416 0.47180 Eigenvalues --- 0.47704 0.48152 0.49058 0.49176 0.50530 Eigenvalues --- 0.51509 0.52174 0.53583 0.53992 0.57733 Eigenvalues --- 0.60897 0.63151 1.20400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-2.49036643D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59953 0.01299 0.03668 0.01754 0.33327 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.381956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926232 6.673692 2 9 0 -2.014834 10.809378 2.836363 3 9 0 2.403543 9.481225 -0.007320 4 8 0 1.073327 8.394746 4.462038 5 7 0 1.118725 11.163835 5.087786 6 7 0 2.143227 10.900679 5.930137 7 7 0 2.713901 12.533214 4.472620 8 7 0 -0.509829 7.358285 6.485083 9 7 0 3.787380 4.284616 11.983400 10 6 0 3.070920 11.746357 5.522152 11 6 0 1.479639 12.132300 4.227383 12 6 0 -0.105598 10.394867 5.142192 13 6 0 -0.065295 9.168649 4.189077 14 6 0 -1.364271 8.316387 4.369070 15 6 0 -1.369600 7.100449 3.431422 16 6 0 -1.497259 7.857344 5.797631 17 6 0 -2.208352 7.236621 8.038625 18 6 0 -0.889747 7.008705 7.764422 19 6 0 2.997200 4.747604 11.271993 20 6 0 0.110851 6.432126 8.681621 21 6 0 -0.107475 6.402884 10.064233 22 6 0 0.833228 5.848448 10.917202 23 6 0 2.017875 5.319971 10.391908 24 6 0 2.251840 5.352217 9.013051 25 6 0 1.301849 5.905458 8.168713 26 6 0 0.057827 9.654022 2.747339 27 6 0 1.183254 9.331011 1.991454 28 6 0 1.306128 9.807521 0.696387 29 6 0 0.343028 10.607148 0.103588 30 6 0 -0.785392 10.935829 0.846441 31 6 0 -0.906452 10.458296 2.140036 32 1 0 4.037443 11.801975 6.002457 33 1 0 0.820435 12.508987 3.458575 34 1 0 0.916349 7.957459 5.317642 35 1 0 -2.220434 8.952043 4.132476 36 1 0 -2.756601 7.023039 8.943965 37 1 0 -1.010518 6.831396 10.484948 38 1 0 0.658951 5.831171 11.986856 39 1 0 3.171047 4.943586 8.609193 40 1 0 1.477144 5.927190 7.099636 41 1 0 1.959019 8.713481 2.423627 42 1 0 0.474320 10.962681 -0.911105 43 1 0 -1.570789 11.558117 0.434479 44 1 0 -0.944905 11.045780 4.894967 45 1 0 -0.214883 10.059260 6.173885 46 1 0 -0.487686 6.482565 3.612513 47 1 0 -2.263812 6.495538 3.598442 48 1 0 -1.361993 7.422318 2.387665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898229 0.000000 3 F 8.727356 5.419647 0.000000 4 O 4.651721 4.243820 4.788014 0.000000 5 N 5.467718 3.874757 5.517431 2.839274 0.000000 6 N 5.980942 5.183555 6.110320 3.095109 1.352187 7 N 7.656846 5.292436 5.429624 4.451798 2.190482 8 N 2.553378 5.242923 7.426029 2.770080 4.368848 9 N 9.349627 12.645414 13.141428 8.990558 10.099251 10 C 7.258061 5.827202 6.012593 4.043206 2.083044 11 C 6.608461 3.987029 5.080798 3.766890 1.344796 12 C 4.095298 3.022226 5.800690 2.419288 1.446803 13 C 4.035222 2.884879 4.878792 1.403529 2.488042 14 C 2.848383 2.997904 5.891185 2.440628 3.845749 15 C 3.718426 3.811375 5.632908 2.950470 5.044444 16 C 1.733994 4.213252 7.179882 2.946273 4.275528 17 C 1.718385 6.313920 9.541754 4.990256 5.932951 18 C 2.539956 6.324295 8.795402 4.084178 5.335115 19 C 8.192655 11.533665 12.246734 7.961056 9.107200 20 C 3.986521 7.605650 9.489528 4.752170 6.026652 21 C 4.705034 8.677403 10.826707 6.061880 6.995373 22 C 6.079276 9.900618 11.619300 6.943372 7.894108 23 C 6.761467 10.172639 11.207529 6.746092 7.943105 24 C 6.292608 9.280980 9.921634 5.599785 7.103982 25 C 4.975590 7.967608 8.991516 4.470818 6.097227 26 C 5.263409 2.374593 3.622209 2.357374 2.980391 27 C 6.428858 3.623148 2.346651 2.644326 3.598706 28 C 7.598821 4.075782 1.343872 4.028679 4.599902 29 C 7.840700 3.615034 2.350687 4.942080 5.074825 30 C 6.919829 2.342500 3.607504 4.794213 4.654746 31 C 5.596004 1.355227 4.064711 3.683675 3.645320 32 H 8.055199 6.902134 6.646271 4.771591 3.124542 33 H 6.773031 3.363714 4.866827 4.242390 2.133715 34 H 4.137114 4.783515 5.734879 0.973612 3.220969 35 H 2.847018 2.274176 6.228894 3.356793 4.117600 36 H 2.454658 7.224222 10.620512 6.052900 6.858167 37 H 4.432940 8.679508 11.347471 6.562158 7.241068 38 H 6.778574 10.754682 12.658070 7.960308 8.731887 39 H 7.115234 9.727612 9.768497 5.788767 7.436655 40 H 4.914429 7.362416 7.999888 3.634395 5.621251 41 H 6.572386 4.511611 2.587767 2.245253 3.715922 42 H 8.874973 4.501434 2.594887 5.985296 6.036756 43 H 7.357884 2.554767 4.505994 5.763636 5.389083 44 H 4.133569 2.332056 6.139410 3.359861 2.075978 45 H 3.537297 3.865431 6.737773 2.713026 2.044067 46 H 4.210346 4.653590 5.518547 2.610535 5.164425 47 H 3.469068 4.387706 6.610601 3.935643 5.954217 48 H 4.613151 3.478463 4.914704 3.343565 5.238661 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460407 6.420461 0.000000 9 N 9.116882 11.207299 7.625283 0.000000 10 C 1.319938 1.359457 5.744926 9.896394 0.000000 11 C 2.203771 1.320710 5.643262 11.272427 2.087475 12 C 2.435964 3.601448 3.344785 9.964566 3.472918 13 C 3.302846 4.373171 2.957477 9.972380 4.272881 14 C 4.627963 5.867183 2.474983 10.038561 5.724090 15 C 5.746763 6.875610 3.182849 10.375918 6.758242 16 C 4.746851 6.430652 1.302563 8.885693 6.005712 17 C 6.066902 8.062188 2.305056 7.760437 7.385193 18 C 5.264124 7.371733 1.379585 6.862649 6.569628 19 C 8.192987 10.340573 6.483010 1.159673 9.058071 20 C 5.627539 7.855879 2.463290 5.387987 6.854583 21 C 6.510497 8.763974 3.726258 4.831165 7.699701 22 C 7.218861 9.473946 4.871046 3.508470 8.300552 23 C 7.146147 9.356991 5.080088 2.595372 8.131535 24 C 6.348354 8.508568 4.247558 3.510075 7.330914 25 C 5.538175 7.718947 2.868361 4.832890 6.652068 26 C 4.004154 4.280311 4.423050 11.315693 4.599585 27 C 4.347255 4.330493 5.191423 11.492891 4.675789 28 C 5.411826 4.865301 6.542587 12.808425 5.491956 29 C 6.105371 5.330967 7.211515 13.891289 6.172522 30 C 5.867027 5.286384 6.683490 13.754299 6.114766 31 C 4.884784 4.780501 5.352271 12.531488 5.377481 32 H 2.098956 2.151017 6.376283 9.609625 1.080719 33 H 3.231881 2.148043 6.120383 12.211294 3.147163 34 H 3.246987 4.988265 1.938017 8.134183 4.363456 35 H 5.105910 6.106402 3.316774 10.932324 6.143112 36 H 6.937404 8.959985 3.347608 7.717565 8.244910 37 H 6.873972 9.084609 4.065369 5.634826 8.089767 38 H 8.036593 10.276377 5.828175 3.489830 9.088422 39 H 6.612164 8.655788 4.887889 3.492761 7.471114 40 H 5.152377 7.215978 2.524632 5.646803 6.236288 41 H 4.136832 4.399839 4.942386 10.693316 4.476105 42 H 7.042136 6.038774 8.286363 14.894334 6.981638 43 H 6.665463 5.967911 7.441373 14.662584 6.889508 44 H 3.260244 3.972115 4.039230 10.879050 4.124441 45 H 2.515569 4.194345 2.734795 9.116748 3.750674 46 H 5.640286 6.899297 3.003171 9.652923 6.634599 47 H 6.653124 7.873712 3.486185 10.574149 7.728591 48 H 6.077390 6.861574 4.185584 11.333108 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761206 2.549912 1.563997 0.000000 15 C 5.837058 3.921432 2.559825 1.535486 0.000000 16 C 5.440850 2.967380 2.521406 1.506384 2.487596 17 C 7.217653 4.773408 4.810868 3.917143 4.684909 18 C 6.661521 4.353973 4.257720 3.669281 4.360455 19 C 10.318103 8.893447 8.893380 8.911172 9.277897 20 C 7.362459 5.317681 5.263320 4.931990 5.495724 21 C 8.331503 6.337383 6.493743 6.138071 6.787764 22 C 9.200995 7.409593 7.556371 7.334695 7.902965 23 C 9.203199 7.604158 7.591247 7.529408 7.943139 24 C 8.334772 6.780072 6.573051 6.590077 6.879369 25 C 7.371516 5.594241 5.324942 5.230493 5.568354 26 C 3.217754 2.512146 1.526222 2.538039 3.004373 27 C 3.596448 3.566521 2.532742 3.629380 3.683202 28 C 4.231150 4.701396 3.806290 4.779447 4.687023 29 C 4.541328 5.062989 4.350544 5.133887 5.128793 30 C 4.241778 4.382720 3.848984 4.427809 4.661928 31 C 3.585071 3.107785 2.563065 3.125055 3.627303 32 H 3.130873 4.459238 5.201463 6.632932 7.612535 33 H 1.080514 2.856853 3.532140 4.814544 5.835176 34 H 4.351466 2.648795 1.924647 2.495965 3.085102 35 H 4.879916 2.752054 2.166737 1.092269 2.154947 36 H 8.142261 5.731537 5.869900 4.953887 5.684883 37 H 8.570740 6.485542 6.781902 6.303516 7.067783 38 H 10.029315 8.262038 8.512852 8.264404 8.883779 39 H 8.587125 7.243822 6.918272 7.065659 7.216567 40 H 6.837633 5.128040 4.621421 4.608459 4.789184 41 H 3.895082 3.805298 2.724305 3.871264 3.833696 42 H 5.364954 6.107464 5.433378 6.185753 6.097083 43 H 4.901114 5.065817 4.698199 5.102203 5.375217 44 H 2.739453 1.090524 2.189889 2.811053 4.229417 45 H 3.310252 1.090397 2.180603 2.759720 4.196313 46 H 6.013979 4.218059 2.779549 2.168798 1.091947 47 H 6.795739 4.716547 3.511103 2.172218 1.092441 48 H 5.800289 4.242875 2.824213 2.173782 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226551 1.365962 0.000000 19 C 7.735586 6.614200 5.702980 0.000000 20 C 3.596480 2.537589 1.474752 4.228315 0.000000 21 C 4.717081 3.035110 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775561 2.453672 2.420812 23 C 6.316788 5.203122 4.267290 1.435699 2.792617 24 C 5.538080 4.939008 3.764651 2.454371 2.420719 25 C 4.155346 3.756386 2.486705 3.720912 1.399618 26 C 3.866604 6.243165 5.750367 10.265601 6.752713 27 C 4.883014 7.242772 6.558780 10.508397 7.369662 28 C 6.138800 8.536367 7.912798 11.845080 8.751340 29 C 6.585606 8.990819 8.553182 12.888451 9.542923 30 C 5.873509 8.211972 7.955606 12.700168 9.081665 31 C 4.526810 6.845984 6.598006 11.456140 7.748373 32 H 6.799632 7.999900 7.096279 8.866469 7.171564 33 H 5.699182 7.612376 7.191534 11.226169 8.044375 34 H 2.462908 4.205605 3.185726 7.077245 3.780453 35 H 2.119926 4.266242 4.328779 9.791512 5.699087 36 H 3.490189 1.079737 2.208318 6.610866 2.939436 37 H 4.822907 2.753818 2.728971 4.585131 2.160757 38 H 6.860111 5.077917 4.649085 2.674427 3.403841 39 H 6.179640 5.875499 4.633401 2.675656 3.403791 40 H 3.777273 4.022337 2.685850 4.594622 2.150440 41 H 4.905378 7.146769 6.288547 9.751901 6.912510 42 H 7.650972 10.058724 9.631167 13.907551 10.615010 43 H 6.516481 8.769542 8.653846 13.590486 9.854900 44 H 3.359467 5.097900 4.953261 9.791510 6.061285 45 H 2.575750 3.926636 3.505872 8.032551 4.421645 46 H 2.772003 4.808302 4.204383 8.591982 5.104572 47 H 2.697879 4.501945 4.416649 9.466621 5.610861 48 H 3.440263 5.717006 5.413281 10.251241 6.539391 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399503 0.000000 24 C 2.788414 2.425798 1.398937 0.000000 25 C 2.413840 2.788736 2.407921 1.386169 0.000000 26 C 8.008381 9.046010 9.003622 7.910649 6.707505 27 C 8.683874 9.587478 9.346264 8.140976 7.064489 28 C 10.067093 10.971005 10.707372 9.482141 8.429814 29 C 10.820963 11.824541 11.687980 10.518384 9.384641 30 C 10.294409 11.398316 11.424189 10.348672 9.125617 31 C 8.937429 10.065577 10.151229 9.126072 7.870825 32 H 7.926447 8.358600 8.084696 7.338354 6.851646 33 H 9.043243 9.999703 10.059171 9.171722 8.125501 34 H 5.098534 5.984138 5.823906 4.714538 3.533826 35 H 6.793272 8.061616 8.386638 7.535250 6.162740 36 H 2.942357 4.261479 5.271869 5.280237 4.280306 37 H 1.084486 2.133642 3.385885 3.872651 3.401374 38 H 2.147264 1.083896 2.156817 3.407375 3.872603 39 H 3.872389 3.407503 2.156281 1.083985 2.147817 40 H 3.395016 3.872291 3.391188 2.142873 1.083571 41 H 8.245491 9.034192 8.660997 7.402996 6.428287 42 H 11.899087 12.891588 12.727169 11.538013 10.426093 43 H 11.020430 12.176498 12.285901 11.256891 10.001149 44 H 6.998506 8.151155 8.472267 7.719744 6.495247 45 H 5.339984 6.428727 6.725904 6.025101 4.851174 46 H 6.463405 7.450195 7.320496 6.160235 4.928940 47 H 6.816512 7.973370 8.115786 7.142569 5.826621 48 H 7.844919 8.947014 8.939310 7.825653 6.543503 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379017 2.720872 2.393842 1.384226 32 H 5.571969 5.508194 6.292241 7.062080 7.112977 33 H 3.039449 3.519036 3.894033 3.885981 3.446266 34 H 3.197162 3.608519 4.993060 5.876726 5.635446 35 H 2.757146 4.038896 4.997519 5.053974 4.097900 36 H 7.296660 8.317848 9.606333 10.030244 9.206817 37 H 8.305370 9.121411 10.490000 11.129287 10.478448 38 H 10.017195 10.603387 11.987697 12.811004 12.339064 39 H 8.138899 8.185064 9.473557 10.602780 10.574531 40 H 5.903070 6.145396 7.489180 8.493110 8.325142 41 H 2.145679 1.081632 2.146287 3.402938 3.867575 42 H 3.907719 3.404377 2.147168 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162528 1.083423 44 H 2.748593 3.987465 4.922246 4.980812 4.053159 45 H 3.461185 4.469660 5.690328 6.120454 5.429136 46 H 3.332305 3.678792 4.772514 5.478579 5.250842 47 H 4.011284 4.743899 5.668829 5.992908 5.429126 48 H 2.669411 3.205990 3.958344 4.274020 3.879768 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987644 4.161772 0.000000 34 H 4.435535 4.999050 4.917493 0.000000 35 H 2.822263 7.126007 4.727884 3.497603 0.000000 36 H 7.843308 8.811909 8.542852 5.245371 5.211425 37 H 9.099604 8.383394 9.217232 5.628667 6.805508 38 H 10.991844 9.103721 10.832861 7.004696 8.928716 39 H 9.428044 7.388045 9.449314 5.000140 8.073214 40 H 7.128120 6.501695 7.550407 2.758983 5.623687 41 H 3.366857 5.163978 4.095529 3.167657 4.521604 42 H 3.386798 7.822889 4.648113 6.929938 6.061525 43 H 2.135386 7.906587 3.970801 6.557124 4.570432 44 H 2.817137 5.159666 2.705665 3.630516 2.567509 45 H 4.112109 4.598774 3.800784 2.535824 3.068471 46 H 4.260281 7.381379 6.168683 2.655954 3.061226 47 H 4.435405 8.581572 6.759712 3.899524 2.514257 48 H 3.079935 7.835944 5.637734 3.749931 2.474135 36 37 38 39 40 36 H 0.000000 37 H 2.336700 0.000000 38 H 4.727127 2.458312 0.000000 39 H 6.290724 4.956588 4.301981 0.000000 40 H 4.746265 4.297253 4.956165 2.472963 0.000000 41 H 8.222497 8.794617 10.072399 7.344545 5.464493 42 H 11.094234 12.212383 13.882502 11.581792 9.514925 43 H 9.715165 11.120600 13.085376 11.535293 9.242378 44 H 5.988244 7.000945 8.947591 8.244592 6.076746 45 H 4.832422 5.444025 7.240922 6.600407 4.560041 46 H 5.819319 6.901117 8.477542 6.381347 4.040919 47 H 5.394044 7.007676 8.907829 7.553402 5.155205 48 H 6.714865 8.126421 9.937828 8.087025 5.700770 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950577 2.519447 0.000000 44 H 4.469889 5.977590 4.533230 0.000000 45 H 4.538877 7.175532 6.084886 1.772508 0.000000 46 H 3.518067 6.438945 6.085577 4.762003 4.407698 47 H 4.912408 6.912940 6.010045 4.911740 4.850889 48 H 3.563357 5.175722 4.578577 4.426059 4.754449 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729798 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5406118275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4981582599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000020 0.000007 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3420 907. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000977 0.000001388 0.000000000 2 9 0.000000588 0.000001320 0.000000823 3 9 -0.000001302 0.000000235 -0.000000414 4 8 -0.000000008 -0.000000175 0.000000525 5 7 0.000001904 0.000000182 0.000001496 6 7 0.000002053 -0.000000867 -0.000000439 7 7 0.000001927 -0.000000748 0.000001138 8 7 0.000000192 -0.000000341 0.000001522 9 7 0.000001766 -0.000003681 -0.000000553 10 6 0.000000978 -0.000001765 -0.000000375 11 6 0.000001432 -0.000000478 -0.000000159 12 6 -0.000000012 -0.000000305 0.000001131 13 6 0.000000418 0.000000670 -0.000000123 14 6 0.000000716 0.000001029 0.000001099 15 6 -0.000001626 0.000001344 -0.000000109 16 6 -0.000003037 0.000000934 -0.000000715 17 6 -0.000000032 0.000000698 0.000000737 18 6 0.000000878 0.000000278 -0.000000414 19 6 -0.000002154 -0.000001872 -0.000002393 20 6 -0.000000150 -0.000000618 0.000000493 21 6 0.000000427 -0.000001257 0.000000141 22 6 -0.000000323 -0.000000612 -0.000001511 23 6 -0.000000468 -0.000001208 -0.000002393 24 6 -0.000001279 -0.000001198 -0.000001475 25 6 0.000000670 -0.000001311 -0.000000060 26 6 -0.000000590 0.000000760 -0.000000287 27 6 -0.000000540 0.000000118 -0.000000295 28 6 -0.000000459 -0.000000173 0.000000462 29 6 -0.000000351 0.000001410 0.000000002 30 6 -0.000000066 0.000001440 0.000001113 31 6 0.000000156 0.000000669 0.000001046 32 1 0.000001486 -0.000001765 -0.000000616 33 1 0.000001063 0.000000262 0.000000124 34 1 -0.000001039 0.000000372 -0.000000663 35 1 -0.000000374 0.000001745 0.000001142 36 1 0.000000277 0.000000806 0.000000650 37 1 0.000000589 -0.000000379 0.000000378 38 1 0.000000275 -0.000001379 -0.000000174 39 1 -0.000000542 -0.000001996 -0.000001793 40 1 -0.000000448 -0.000001094 -0.000000876 41 1 -0.000000916 0.000000154 -0.000000475 42 1 -0.000000773 0.000001246 0.000000338 43 1 -0.000000054 0.000001958 0.000000853 44 1 0.000000979 0.000000768 0.000001003 45 1 0.000001219 0.000000297 0.000000228 46 1 -0.000001640 0.000000881 -0.000000070 47 1 -0.000001465 0.000001327 0.000000125 48 1 -0.000001323 0.000000932 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001066 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 0.000002404 RMS 0.000000377 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= 2.36D-11 DEPred=-7.38D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00086 0.00349 0.00409 0.00552 0.00753 Eigenvalues --- 0.00794 0.00968 0.01059 0.01301 0.01393 Eigenvalues --- 0.01641 0.01749 0.01889 0.01938 0.01961 Eigenvalues --- 0.02042 0.02060 0.02109 0.02157 0.02167 Eigenvalues --- 0.02174 0.02235 0.02241 0.02274 0.02288 Eigenvalues --- 0.02386 0.02471 0.02545 0.02675 0.02769 Eigenvalues --- 0.03058 0.03500 0.04041 0.04482 0.04773 Eigenvalues --- 0.04908 0.05012 0.05187 0.05411 0.05494 Eigenvalues --- 0.05666 0.05794 0.06387 0.06972 0.07096 Eigenvalues --- 0.07387 0.07826 0.08179 0.08920 0.11270 Eigenvalues --- 0.12255 0.12991 0.13897 0.14111 0.14528 Eigenvalues --- 0.14620 0.14967 0.15157 0.15389 0.15653 Eigenvalues --- 0.15778 0.15903 0.16001 0.16107 0.16779 Eigenvalues --- 0.17219 0.18217 0.18775 0.19602 0.19819 Eigenvalues --- 0.20315 0.21654 0.21781 0.22056 0.22223 Eigenvalues --- 0.22642 0.23140 0.23532 0.23928 0.24635 Eigenvalues --- 0.24882 0.25107 0.25319 0.25923 0.26634 Eigenvalues --- 0.27809 0.28776 0.29660 0.30019 0.30533 Eigenvalues --- 0.31101 0.32277 0.33160 0.33227 0.33839 Eigenvalues --- 0.34348 0.34422 0.34613 0.35051 0.35252 Eigenvalues --- 0.35385 0.35404 0.35501 0.35566 0.35644 Eigenvalues --- 0.35828 0.35870 0.36364 0.36613 0.37090 Eigenvalues --- 0.37409 0.37740 0.38070 0.38939 0.39483 Eigenvalues --- 0.40302 0.41835 0.42009 0.43230 0.44014 Eigenvalues --- 0.44176 0.44772 0.45834 0.45936 0.47048 Eigenvalues --- 0.47666 0.47765 0.48436 0.49344 0.49682 Eigenvalues --- 0.50314 0.51216 0.52330 0.53609 0.58305 Eigenvalues --- 0.60797 0.63324 1.22106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-7.00483562D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06547 0.79887 0.01392 0.08858 0.03317 Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.702034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926225 6.673686 2 9 0 -2.014836 10.809364 2.836359 3 9 0 2.403557 9.481236 -0.007309 4 8 0 1.073321 8.394733 4.462044 5 7 0 1.118729 11.163823 5.087798 6 7 0 2.143238 10.900658 5.930137 7 7 0 2.713900 12.533208 4.472633 8 7 0 -0.509839 7.358277 6.485077 9 7 0 3.787401 4.284646 11.983384 10 6 0 3.070927 11.746341 5.522154 11 6 0 1.479637 12.132294 4.227399 12 6 0 -0.105595 10.394854 5.142204 13 6 0 -0.065296 9.168642 4.189080 14 6 0 -1.364277 8.316385 4.369066 15 6 0 -1.369618 7.100453 3.431408 16 6 0 -1.497272 7.857333 5.797623 17 6 0 -2.208358 7.236621 8.038623 18 6 0 -0.889753 7.008704 7.764419 19 6 0 2.997210 4.747627 11.271983 20 6 0 0.110848 6.432130 8.681618 21 6 0 -0.107476 6.402890 10.064230 22 6 0 0.833233 5.848463 10.917196 23 6 0 2.017880 5.319991 10.391900 24 6 0 2.251843 5.352232 9.013042 25 6 0 1.301849 5.905467 8.168707 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183262 9.331014 1.991462 28 6 0 1.306138 9.807525 0.696396 29 6 0 0.343037 10.607150 0.103593 30 6 0 -0.785386 10.935825 0.846443 31 6 0 -0.906450 10.458289 2.140037 32 1 0 4.037453 11.801955 6.002452 33 1 0 0.820429 12.508986 3.458595 34 1 0 0.916328 7.957445 5.317645 35 1 0 -2.220437 8.952049 4.132480 36 1 0 -2.756605 7.023046 8.943965 37 1 0 -1.010519 6.831398 10.484949 38 1 0 0.658958 5.831188 11.986851 39 1 0 3.171051 4.943604 8.609182 40 1 0 1.477141 5.927195 7.099630 41 1 0 1.959029 8.713490 2.423638 42 1 0 0.474330 10.962685 -0.911098 43 1 0 -1.570785 11.558110 0.434478 44 1 0 -0.944903 11.045769 4.894991 45 1 0 -0.214871 10.059238 6.173895 46 1 0 -0.487714 6.482555 3.612503 47 1 0 -2.263839 6.495552 3.598416 48 1 0 -1.361997 7.422324 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898224 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651716 4.243820 4.788019 0.000000 5 N 5.467719 3.874770 5.517427 2.839276 0.000000 6 N 5.980950 5.183568 6.110302 3.095106 1.352187 7 N 7.656846 5.292445 5.429616 4.451807 2.190482 8 N 2.553376 5.242915 7.426028 2.770072 4.368844 9 N 9.349628 12.645393 13.141396 8.990528 10.099208 10 C 7.258067 5.827212 6.012573 4.043208 2.083043 11 C 6.608458 3.987039 5.080796 3.766897 1.344796 12 C 4.095295 3.022241 5.800691 2.419285 1.446805 13 C 4.035222 2.884879 4.878793 1.403529 2.488043 14 C 2.848383 2.997893 5.891189 2.440629 3.845751 15 C 3.718427 3.811353 5.632916 2.950479 5.044451 16 C 1.733991 4.213246 7.179885 2.946272 4.275534 17 C 1.718385 6.313912 9.541754 4.990247 5.932941 18 C 2.539957 6.324286 8.795399 4.084166 5.335102 19 C 8.192654 11.533647 12.246710 7.961030 9.107163 20 C 3.986522 7.605640 9.489521 4.752154 6.026631 21 C 4.705035 8.677393 10.826698 6.061865 6.995351 22 C 6.079276 9.900604 11.619284 6.943351 7.894077 23 C 6.761465 10.172620 11.207508 6.746067 7.943069 24 C 6.292607 9.280962 9.921614 5.599760 7.103948 25 C 4.975590 7.967593 8.991503 4.470797 6.097200 26 C 5.263410 2.374592 3.622209 2.357377 2.980394 27 C 6.428861 3.623147 2.346651 2.644331 3.598702 28 C 7.598822 4.075781 1.343872 4.028684 4.599900 29 C 7.840700 3.615033 2.350686 4.942084 5.074828 30 C 6.919827 2.342499 3.607503 4.794216 4.654753 31 C 5.596002 1.355226 4.064710 3.683677 3.645329 32 H 8.055208 6.902143 6.646246 4.771593 3.124541 33 H 6.773023 3.363721 4.866832 4.242398 2.133717 34 H 4.137099 4.783507 5.734886 0.973612 3.220971 35 H 2.847016 2.274163 6.228901 3.356792 4.117597 36 H 2.454659 7.224214 10.620512 6.052890 6.858154 37 H 4.432946 8.679504 11.347467 6.562148 7.241053 38 H 6.778575 10.754669 12.658054 7.960288 8.731857 39 H 7.115232 9.727592 9.768473 5.788740 7.436619 40 H 4.914429 7.362401 7.999877 3.634374 5.621228 41 H 6.572390 4.511610 2.587768 2.245258 3.715910 42 H 8.874973 4.501432 2.594888 5.985301 6.036760 43 H 7.357882 2.554767 4.505993 5.763640 5.389094 44 H 4.133558 2.332082 6.139421 3.359861 2.075979 45 H 3.537302 3.865450 6.737769 2.713015 2.044066 46 H 4.210337 4.653576 5.518566 2.610551 5.164438 47 H 3.469073 4.387676 6.610608 3.935655 5.954224 48 H 4.613158 3.478445 4.914707 3.343570 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460408 6.420462 0.000000 9 N 9.116836 11.207255 7.625278 0.000000 10 C 1.319937 1.359456 5.744928 9.896349 0.000000 11 C 2.203772 1.320711 5.643258 11.272385 2.087475 12 C 2.435965 3.601449 3.344774 9.964527 3.472919 13 C 3.302845 4.373173 2.957472 9.972356 4.272881 14 C 4.627967 5.867185 2.474982 10.038553 5.724093 15 C 5.746771 6.875616 3.182859 10.375930 6.758249 16 C 4.746863 6.430659 1.302565 8.885691 6.005723 17 C 6.066900 8.062180 2.305054 7.760440 7.385190 18 C 5.264118 7.371724 1.379584 6.862647 6.569622 19 C 8.192947 10.340536 6.483005 1.159674 9.058033 20 C 5.627522 7.855863 2.463289 5.387986 6.854569 21 C 6.510481 8.763955 3.726258 4.831167 7.699686 22 C 7.218833 9.473918 4.871043 3.508474 8.300525 23 C 7.146110 9.356958 5.080083 2.595374 8.131501 24 C 6.348317 8.508538 4.247554 3.510073 7.330882 25 C 5.538147 7.718925 2.868359 4.832886 6.652044 26 C 4.004150 4.280311 4.423046 11.315667 4.599580 27 C 4.347241 4.330487 5.191421 11.492862 4.675775 28 C 5.411813 4.865297 6.542585 12.808394 5.491942 29 C 6.105365 5.330967 7.211512 13.891261 6.172515 30 C 5.867028 5.286387 6.683484 13.754273 6.114765 31 C 4.884787 4.780505 5.352265 12.531464 5.377482 32 H 2.098956 2.151016 6.376289 9.609579 1.080719 33 H 3.231882 2.148044 6.120376 12.211253 3.147164 34 H 3.246992 4.988278 1.938002 8.134162 4.363467 35 H 5.105909 6.106397 3.316770 10.932313 6.143108 36 H 6.937399 8.959973 3.347606 7.717572 8.244904 37 H 6.873963 9.084595 4.065373 5.634829 8.089759 38 H 8.036567 10.276348 5.828174 3.489837 9.088396 39 H 6.612124 8.655756 4.887885 3.492757 7.471077 40 H 5.152353 7.215961 2.524631 5.646797 6.236268 41 H 4.136807 4.399825 4.942387 10.693285 4.476081 42 H 7.042131 6.038774 8.286360 14.894305 6.981631 43 H 6.665469 5.967918 7.441367 14.662560 6.889511 44 H 3.260246 3.972116 4.039214 10.879008 4.124442 45 H 2.515569 4.194344 2.734781 9.116702 3.750673 46 H 5.640299 6.899315 3.003175 9.652930 6.634616 47 H 6.653135 7.873717 3.486205 10.574181 7.728601 48 H 6.077392 6.861576 4.185591 11.333111 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837061 3.921435 2.559830 1.535487 0.000000 16 C 5.440853 2.967381 2.521408 1.506384 2.487597 17 C 7.217642 4.773394 4.810863 3.917144 4.684919 18 C 6.661508 4.353955 4.257712 3.669281 4.360467 19 C 10.318067 8.893411 8.893360 8.911166 9.277909 20 C 7.362440 5.317657 5.263310 4.931989 5.495739 21 C 8.331482 6.337359 6.493732 6.138070 6.787778 22 C 9.200965 7.409561 7.556355 7.334692 7.902978 23 C 9.203165 7.604123 7.591226 7.529402 7.943150 24 C 8.334742 6.780039 6.573031 6.590072 6.879382 25 C 7.371492 5.594213 5.324926 5.230490 5.568369 26 C 3.217755 2.512151 1.526223 2.538039 3.004373 27 C 3.596446 3.566522 2.532742 3.629384 3.683211 28 C 4.231151 4.701399 3.806290 4.779448 4.687025 29 C 4.541332 5.062997 4.350545 5.133886 5.128787 30 C 4.241784 4.382730 3.848984 4.427804 4.661915 31 C 3.585078 3.107796 2.563065 3.125049 3.627289 32 H 3.130872 4.459239 5.201463 6.632936 7.612543 33 H 1.080514 2.856854 3.532140 4.814541 5.835176 34 H 4.351473 2.648785 1.924641 2.495957 3.085106 35 H 4.879909 2.752050 2.166736 1.092269 2.154949 36 H 8.142246 5.731521 5.869895 4.953888 5.684893 37 H 8.570724 6.485524 6.781897 6.303519 7.067799 38 H 10.029285 8.262008 8.512837 8.264402 8.883792 39 H 8.587093 7.243788 6.918251 7.065652 7.216579 40 H 6.837614 5.128016 4.621406 4.608456 4.789199 41 H 3.895072 3.805293 2.724305 3.871271 3.833716 42 H 5.364959 6.107472 5.433379 6.185751 6.097077 43 H 4.901124 5.065830 4.698200 5.102196 5.375199 44 H 2.739455 1.090525 2.189892 2.811052 4.229419 45 H 3.310252 1.090397 2.180603 2.759725 4.196319 46 H 6.013993 4.218065 2.779557 2.168797 1.091947 47 H 6.795741 4.716551 3.511108 2.172221 1.092441 48 H 5.800291 4.242881 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400048 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203122 4.267287 1.435700 2.792613 24 C 5.538079 4.939009 3.764649 2.454370 2.420719 25 C 4.155346 3.756388 2.486704 3.720909 1.399619 26 C 3.866605 6.243162 5.750362 10.265580 6.752703 27 C 4.883017 7.242770 6.558776 10.508374 7.369653 28 C 6.138801 8.536365 7.912793 11.845056 8.751330 29 C 6.585606 8.990816 8.553177 12.888428 9.542914 30 C 5.873506 8.211967 7.955599 12.700146 9.081655 31 C 4.526806 6.845979 6.597999 11.456119 7.748363 32 H 6.799646 7.999902 7.096277 8.866432 7.171554 33 H 5.699181 7.612361 7.191519 11.226135 8.044355 34 H 2.462898 4.205588 3.185709 7.077227 3.780436 35 H 2.119922 4.266239 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822914 2.753822 2.728975 4.585130 2.160759 38 H 6.860112 5.077918 4.649084 2.674427 3.403839 39 H 6.179638 5.875501 4.633399 2.675657 3.403792 40 H 3.777273 4.022339 2.685851 4.594619 2.150443 41 H 4.905384 7.146769 6.288544 9.751877 6.912502 42 H 7.650972 10.058722 9.631162 13.907529 10.615002 43 H 6.516477 8.769537 8.653839 13.590466 9.854891 44 H 3.359461 5.097877 4.953237 9.791470 6.061256 45 H 2.575756 3.926623 3.505851 8.032508 4.421615 46 H 2.771997 4.808302 4.204387 8.591991 5.104581 47 H 2.697885 4.501967 4.416675 9.466653 5.610892 48 H 3.440267 5.717018 5.413292 10.251246 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008371 9.045994 9.003602 7.910629 6.707490 27 C 8.683864 9.587461 9.346242 8.140956 7.064474 28 C 10.067083 10.970988 10.707349 9.482120 8.429799 29 C 10.820954 11.824525 11.687960 10.518364 9.384626 30 C 10.294399 11.398300 11.424169 10.348652 9.125602 31 C 8.937418 10.065561 10.151209 9.126052 7.870809 32 H 7.926436 8.358577 8.084664 7.338323 6.851626 33 H 9.043220 9.999673 10.059137 9.171693 8.125478 34 H 5.098518 5.984119 5.823886 4.714520 3.533808 35 H 6.793267 8.061608 8.386627 7.535241 6.162734 36 H 2.942359 4.261482 5.271871 5.280241 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245481 9.034175 8.660975 7.402975 6.428273 42 H 11.899078 12.891572 12.727149 11.537994 10.426079 43 H 11.020421 12.176484 12.285882 11.256872 10.001135 44 H 6.998474 8.151117 8.472227 7.719708 6.495215 45 H 5.339955 6.428690 6.725861 6.025060 4.851137 46 H 6.463413 7.450202 7.320504 6.160245 4.928951 47 H 6.816541 7.973401 8.115817 7.142600 5.826653 48 H 7.844930 8.947023 8.939316 7.825658 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571963 5.508176 6.292222 7.062068 7.112973 33 H 3.039452 3.519038 3.894040 3.885990 3.446275 34 H 3.197161 3.608523 4.993064 5.876728 5.635443 35 H 2.757148 4.038903 4.997524 5.053977 4.097898 36 H 7.296656 8.317846 9.606332 10.030242 9.206813 37 H 8.305366 9.121407 10.489995 11.129284 10.478444 38 H 10.017181 10.603371 11.987680 12.810989 12.339049 39 H 8.138877 8.185040 9.473532 10.602757 10.574508 40 H 5.903056 6.145383 7.489166 8.493097 8.325128 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987475 4.922260 4.980830 4.053181 45 H 3.461189 4.469657 5.690328 6.120460 5.429147 46 H 3.332312 3.678811 4.772527 5.478583 5.250839 47 H 4.011282 4.743906 5.668829 5.992897 5.429106 48 H 2.669410 3.205995 3.958342 4.274012 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987652 4.161771 0.000000 34 H 4.435530 4.999064 4.917497 0.000000 35 H 2.822259 7.126005 4.727873 3.497591 0.000000 36 H 7.843303 8.811907 8.542833 5.245354 5.211422 37 H 9.099600 8.383391 9.217213 5.628654 6.805507 38 H 10.991829 9.103699 10.832830 7.004678 8.928708 39 H 9.428022 7.388009 9.449284 5.000123 8.073204 40 H 7.128105 6.501677 7.550389 2.758967 5.623683 41 H 3.366856 5.163950 4.095526 3.167665 4.521613 42 H 3.386797 7.822877 4.648123 6.929940 6.061527 43 H 2.135387 7.906588 3.970813 6.557121 4.570429 44 H 2.817159 5.159667 2.705667 3.630504 2.567503 45 H 4.112120 4.598774 3.800785 2.535805 3.068474 46 H 4.260276 7.381396 6.168694 2.655964 3.061226 47 H 4.435387 8.581584 6.759707 3.899531 2.514257 48 H 3.079922 7.835944 5.637733 3.749931 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727130 2.458309 0.000000 39 H 6.290729 4.956591 4.301984 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794612 10.072382 7.344521 5.464481 42 H 11.094232 12.212379 13.882487 11.581769 9.514913 43 H 9.715161 11.120596 13.085363 11.535271 9.242365 44 H 5.988218 7.000918 8.947553 8.244557 6.076721 45 H 4.832408 5.444005 7.240887 6.600364 4.560008 46 H 5.819319 6.901124 8.477549 6.381358 4.040932 47 H 5.394067 7.007705 8.907860 7.553432 5.155236 48 H 6.714879 8.126436 9.937838 8.087028 5.700777 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977609 4.533255 0.000000 45 H 4.538866 7.175538 6.084902 1.772508 0.000000 46 H 3.518099 6.438949 6.085568 4.762008 4.407701 47 H 4.912429 6.912927 6.010018 4.911738 4.850899 48 H 3.563371 5.175713 4.578559 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5416970836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4992434903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000028 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3672 3671. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000072 0.000001321 0.000000821 2 9 0.000000369 0.000001662 0.000001174 3 9 -0.000001044 0.000000006 -0.000000420 4 8 -0.000000532 -0.000000159 -0.000000111 5 7 0.000001294 -0.000000473 0.000000344 6 7 0.000001220 -0.000000646 0.000000041 7 7 0.000001737 -0.000000919 -0.000000068 8 7 -0.000000225 0.000000062 0.000000119 9 7 -0.000000202 -0.000003032 -0.000001583 10 6 0.000001610 -0.000001428 0.000000165 11 6 0.000001144 -0.000000345 0.000000305 12 6 0.000000542 0.000000261 0.000000371 13 6 0.000000148 0.000000488 0.000000185 14 6 -0.000000321 0.000001010 0.000000430 15 6 -0.000001171 0.000001247 0.000000148 16 6 -0.000000150 0.000000942 0.000000495 17 6 0.000000436 0.000000564 0.000000480 18 6 -0.000000384 0.000000225 0.000000065 19 6 -0.000000112 -0.000002172 -0.000001697 20 6 0.000000047 -0.000000528 -0.000000688 21 6 0.000000185 -0.000000545 -0.000000320 22 6 0.000000285 -0.000001352 -0.000000547 23 6 -0.000000173 -0.000001953 -0.000001115 24 6 -0.000000427 -0.000001586 -0.000000965 25 6 -0.000000749 -0.000000800 -0.000000752 26 6 -0.000000158 0.000000515 0.000000501 27 6 -0.000000672 0.000000196 0.000000108 28 6 -0.000000616 0.000000568 -0.000000165 29 6 -0.000000323 0.000000985 0.000000353 30 6 -0.000000320 0.000001450 0.000000947 31 6 -0.000000020 0.000001123 0.000000572 32 1 0.000001659 -0.000001810 -0.000000428 33 1 0.000001352 0.000000176 0.000000592 34 1 -0.000000206 -0.000000120 -0.000000449 35 1 -0.000000306 0.000001510 0.000000711 36 1 0.000000261 0.000000781 0.000000461 37 1 0.000000570 -0.000000337 0.000000046 38 1 0.000000520 -0.000001428 -0.000000558 39 1 -0.000000832 -0.000001958 -0.000001447 40 1 -0.000000783 -0.000000858 -0.000000791 41 1 -0.000000805 -0.000000187 -0.000000449 42 1 -0.000000611 0.000001159 0.000000402 43 1 0.000000046 0.000001881 0.000001107 44 1 0.000001156 0.000000687 0.000000815 45 1 0.000000927 0.000000111 0.000000394 46 1 -0.000001406 0.000000763 -0.000000168 47 1 -0.000001500 0.000001562 0.000000359 48 1 -0.000001385 0.000001384 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000000901 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 0.000000353 RMS 0.000000099 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 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 DE= -1.59D-10 DEPred=-9.70D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00147 0.00362 0.00423 0.00523 0.00633 Eigenvalues --- 0.00817 0.00881 0.01043 0.01340 0.01567 Eigenvalues --- 0.01674 0.01815 0.01832 0.01912 0.01946 Eigenvalues --- 0.02035 0.02061 0.02094 0.02141 0.02164 Eigenvalues --- 0.02195 0.02204 0.02231 0.02264 0.02324 Eigenvalues --- 0.02384 0.02469 0.02593 0.02663 0.02789 Eigenvalues --- 0.03321 0.03852 0.04159 0.04344 0.04447 Eigenvalues --- 0.04769 0.04985 0.05394 0.05511 0.05655 Eigenvalues --- 0.05832 0.06032 0.06796 0.06815 0.07073 Eigenvalues --- 0.07545 0.08005 0.08538 0.09049 0.11421 Eigenvalues --- 0.12457 0.13386 0.13562 0.14255 0.14551 Eigenvalues --- 0.14921 0.15151 0.15198 0.15616 0.15735 Eigenvalues --- 0.15850 0.15922 0.16050 0.16261 0.16940 Eigenvalues --- 0.17632 0.18190 0.18976 0.19198 0.20043 Eigenvalues --- 0.20264 0.21583 0.21838 0.22095 0.22275 Eigenvalues --- 0.22325 0.23184 0.23621 0.24164 0.24216 Eigenvalues --- 0.24818 0.25176 0.25592 0.26033 0.27152 Eigenvalues --- 0.27631 0.29110 0.29756 0.30268 0.30832 Eigenvalues --- 0.31979 0.32127 0.33067 0.33622 0.33794 Eigenvalues --- 0.34295 0.34436 0.34529 0.34934 0.35286 Eigenvalues --- 0.35326 0.35474 0.35601 0.35733 0.35772 Eigenvalues --- 0.35861 0.35991 0.36261 0.36501 0.37045 Eigenvalues --- 0.37553 0.38039 0.38885 0.40211 0.40629 Eigenvalues --- 0.41451 0.42240 0.42761 0.43651 0.44505 Eigenvalues --- 0.44768 0.44998 0.45795 0.46376 0.47581 Eigenvalues --- 0.47909 0.48142 0.48934 0.49796 0.50680 Eigenvalues --- 0.51438 0.51807 0.52837 0.55103 0.58464 Eigenvalues --- 0.60983 0.64742 1.25571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-6.06567674D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31395 0.08296 0.54988 -0.00191 0.05512 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10758 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.019978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926227 6.673691 2 9 0 -2.014836 10.809361 2.836352 3 9 0 2.403563 9.481225 -0.007303 4 8 0 1.073320 8.394742 4.462050 5 7 0 1.118725 11.163830 5.087796 6 7 0 2.143231 10.900669 5.930139 7 7 0 2.713899 12.533210 4.472629 8 7 0 -0.509839 7.358279 6.485081 9 7 0 3.787408 4.284634 11.983373 10 6 0 3.070922 11.746348 5.522155 11 6 0 1.479636 12.132297 4.227393 12 6 0 -0.105600 10.394863 5.142199 13 6 0 -0.065299 9.168647 4.189081 14 6 0 -1.364278 8.316389 4.369070 15 6 0 -1.369620 7.100457 3.431411 16 6 0 -1.497272 7.857337 5.797627 17 6 0 -2.208357 7.236623 8.038628 18 6 0 -0.889753 7.008704 7.764422 19 6 0 2.997213 4.747618 11.271977 20 6 0 0.110849 6.432129 8.681620 21 6 0 -0.107475 6.402884 10.064232 22 6 0 0.833234 5.848454 10.917196 23 6 0 2.017881 5.319983 10.391897 24 6 0 2.251843 5.352230 9.013040 25 6 0 1.301849 5.905468 8.168707 26 6 0 0.057830 9.654017 2.747343 27 6 0 1.183263 9.331008 1.991465 28 6 0 1.306143 9.807517 0.696398 29 6 0 0.343044 10.607143 0.103592 30 6 0 -0.785382 10.935818 0.846439 31 6 0 -0.906449 10.458284 2.140033 32 1 0 4.037447 11.801964 6.002455 33 1 0 0.820430 12.508986 3.458586 34 1 0 0.916328 7.957459 5.317653 35 1 0 -2.220439 8.952053 4.132485 36 1 0 -2.756605 7.023046 8.943969 37 1 0 -1.010518 6.831390 10.484952 38 1 0 0.658959 5.831174 11.986851 39 1 0 3.171050 4.943603 8.609177 40 1 0 1.477141 5.927198 7.099630 41 1 0 1.959028 8.713485 2.423644 42 1 0 0.474341 10.962677 -0.911099 43 1 0 -1.570779 11.558103 0.434470 44 1 0 -0.944906 11.045779 4.894980 45 1 0 -0.214882 10.059251 6.173891 46 1 0 -0.487710 6.482566 3.612499 47 1 0 -2.263835 6.495550 3.598429 48 1 0 -1.362012 7.422328 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898231 0.000000 3 F 8.727360 5.419647 0.000000 4 O 4.651715 4.243818 4.788018 0.000000 5 N 5.467721 3.874771 5.517427 2.839273 0.000000 6 N 5.980948 5.183568 6.110304 3.095103 1.352187 7 N 7.656848 5.292446 5.429615 4.451801 2.190482 8 N 2.553376 5.242919 7.426026 2.770072 4.368849 9 N 9.349628 12.645397 13.141381 8.990525 10.099217 10 C 7.258065 5.827213 6.012575 4.043204 2.083043 11 C 6.608462 3.987039 5.080795 3.766892 1.344796 12 C 4.095299 3.022238 5.800690 2.419285 1.446804 13 C 4.035223 2.884877 4.878793 1.403529 2.488043 14 C 2.848384 2.997893 5.891189 2.440629 3.845750 15 C 3.718426 3.811347 5.632915 2.950483 5.044450 16 C 1.733992 4.213250 7.179885 2.946271 4.275535 17 C 1.718385 6.313920 9.541753 4.990246 5.932946 18 C 2.539956 6.324292 8.795396 4.084166 5.335108 19 C 8.192654 11.533652 12.246698 7.961028 9.107172 20 C 3.986522 7.605646 9.489515 4.752153 6.026639 21 C 4.705036 8.677402 10.826694 6.061865 6.995362 22 C 6.079277 9.900613 11.619279 6.943351 7.894089 23 C 6.761465 10.172627 11.207500 6.746067 7.943080 24 C 6.292606 9.280965 9.921603 5.599759 7.103957 25 C 4.975589 7.967596 8.991494 4.470796 6.097206 26 C 5.263412 2.374592 3.622209 2.357375 2.980395 27 C 6.428861 3.623147 2.346652 2.644329 3.598703 28 C 7.598824 4.075782 1.343872 4.028682 4.599900 29 C 7.840705 3.615033 2.350686 4.942082 5.074826 30 C 6.919833 2.342499 3.607504 4.794214 4.654752 31 C 5.596006 1.355226 4.064711 3.683674 3.645330 32 H 8.055205 6.902144 6.646247 4.771588 3.124541 33 H 6.773029 3.363723 4.866830 4.242393 2.133717 34 H 4.137098 4.783506 5.734884 0.973611 3.220965 35 H 2.847016 2.274165 6.228906 3.356793 4.117595 36 H 2.454659 7.224222 10.620511 6.052889 6.858159 37 H 4.432947 8.679516 11.347467 6.562149 7.241065 38 H 6.778576 10.754680 12.658050 7.960288 8.731870 39 H 7.115230 9.727592 9.768459 5.788739 7.436626 40 H 4.914428 7.362402 7.999866 3.634373 5.621232 41 H 6.572388 4.511609 2.587768 2.245256 3.715913 42 H 8.874979 4.501433 2.594889 5.985299 6.036757 43 H 7.357890 2.554768 4.505994 5.763637 5.389093 44 H 4.133569 2.332079 6.139418 3.359860 2.075979 45 H 3.537301 3.865445 6.737769 2.713016 2.044066 46 H 4.210344 4.653565 5.518549 2.610549 5.164433 47 H 3.469068 4.387679 6.610610 3.935654 5.954222 48 H 4.613154 3.478434 4.914716 3.343583 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460411 6.420464 0.000000 9 N 9.116845 11.207261 7.625276 0.000000 10 C 1.319937 1.359457 5.744930 9.896355 0.000000 11 C 2.203772 1.320711 5.643262 11.272393 2.087476 12 C 2.435966 3.601448 3.344784 9.964540 3.472919 13 C 3.302845 4.373171 2.957475 9.972357 4.272880 14 C 4.627966 5.867183 2.474984 10.038552 5.724092 15 C 5.746771 6.875614 3.182859 10.375926 6.758249 16 C 4.746861 6.430659 1.302565 8.885690 6.005721 17 C 6.066900 8.062183 2.305054 7.760441 7.385190 18 C 5.264121 7.371727 1.379584 6.862648 6.569624 19 C 8.192957 10.340543 6.483004 1.159675 9.058040 20 C 5.627527 7.855868 2.463288 5.387986 6.854572 21 C 6.510489 8.763964 3.726258 4.831169 7.699693 22 C 7.218843 9.473928 4.871043 3.508476 8.300534 23 C 7.146121 9.356966 5.080082 2.595374 8.131509 24 C 6.348326 8.508543 4.247552 3.510070 7.330888 25 C 5.538153 7.718928 2.868357 4.832885 6.652047 26 C 4.004152 4.280312 4.423047 11.315665 4.599582 27 C 4.347244 4.330487 5.191419 11.492853 4.675777 28 C 5.411815 4.865296 6.542584 12.808384 5.491943 29 C 6.105365 5.330963 7.211513 13.891254 6.172514 30 C 5.867028 5.286387 6.683487 13.754270 6.114765 31 C 4.884789 4.780507 5.352268 12.531463 5.377484 32 H 2.098956 2.151016 6.376289 9.609585 1.080718 33 H 3.231882 2.148044 6.120382 12.211261 3.147165 34 H 3.246985 4.988269 1.938003 8.134159 4.363459 35 H 5.105906 6.106396 3.316772 10.932312 6.143107 36 H 6.937400 8.959977 3.347607 7.717576 8.244905 37 H 6.873972 9.084606 4.065374 5.634831 8.089766 38 H 8.036578 10.276360 5.828174 3.489841 9.088406 39 H 6.612132 8.655759 4.887882 3.492754 7.471082 40 H 5.152358 7.215961 2.524629 5.646795 6.236270 41 H 4.136812 4.399827 4.942383 10.693273 4.476085 42 H 7.042129 6.038769 8.286361 14.894297 6.981628 43 H 6.665468 5.967916 7.441371 14.662560 6.889511 44 H 3.260246 3.972114 4.039228 10.879025 4.124442 45 H 2.515571 4.194344 2.734792 9.116721 3.750675 46 H 5.640296 6.899305 3.003180 9.652930 6.634609 47 H 6.653133 7.873716 3.486196 10.574165 7.728598 48 H 6.077399 6.861580 4.185595 11.333113 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837059 3.921435 2.559829 1.535487 0.000000 16 C 5.440854 2.967385 2.521409 1.506384 2.487597 17 C 7.217647 4.773402 4.810866 3.917144 4.684919 18 C 6.661514 4.353965 4.257715 3.669282 4.360467 19 C 10.318075 8.893424 8.893362 8.911165 9.277907 20 C 7.362447 5.317669 5.263312 4.931989 5.495738 21 C 8.331493 6.337373 6.493737 6.138072 6.787778 22 C 9.200977 7.409577 7.556360 7.334693 7.902977 23 C 9.203175 7.604137 7.591230 7.529402 7.943149 24 C 8.334748 6.780051 6.573033 6.590071 6.879381 25 C 7.371497 5.594223 5.324927 5.230489 5.568368 26 C 3.217756 2.512150 1.526222 2.538038 3.004369 27 C 3.596447 3.566522 2.532742 3.629383 3.683207 28 C 4.231150 4.701398 3.806290 4.779449 4.687023 29 C 4.541329 5.062994 4.350544 5.133887 5.128786 30 C 4.241782 4.382727 3.848983 4.427806 4.661911 31 C 3.585079 3.107794 2.563064 3.125049 3.627284 32 H 3.130872 4.459239 5.201462 6.632934 7.612543 33 H 1.080514 2.856852 3.532139 4.814541 5.835173 34 H 4.351466 2.648785 1.924641 2.495958 3.085113 35 H 4.879909 2.752048 2.166736 1.092269 2.154949 36 H 8.142252 5.731529 5.869897 4.953888 5.684893 37 H 8.570737 6.485540 6.781903 6.303522 7.067800 38 H 10.029299 8.262025 8.512842 8.264404 8.883792 39 H 8.587097 7.243798 6.918251 7.065650 7.216576 40 H 6.837617 5.128024 4.621407 4.608455 4.789198 41 H 3.895075 3.805294 2.724305 3.871270 3.833712 42 H 5.364954 6.107468 5.433378 6.185754 6.097076 43 H 4.901122 5.065826 4.698199 5.102198 5.375196 44 H 2.739452 1.090524 2.189892 2.811054 4.229418 45 H 3.310251 1.090397 2.180602 2.759722 4.196317 46 H 6.013984 4.218063 2.779551 2.168796 1.091947 47 H 6.795740 4.716550 3.511108 2.172220 1.092441 48 H 5.800293 4.242882 2.824222 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614201 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717084 3.035111 2.503618 3.719898 1.400049 22 C 5.973010 4.411853 3.775560 2.453673 2.420810 23 C 6.316785 5.203122 4.267287 1.435699 2.792614 24 C 5.538078 4.939008 3.764649 2.454369 2.420719 25 C 4.155345 3.756387 2.486703 3.720908 1.399618 26 C 3.866605 6.243164 5.750363 10.265579 6.752704 27 C 4.883016 7.242770 6.558774 10.508367 7.369650 28 C 6.138801 8.536366 7.912792 11.845048 8.751328 29 C 6.585608 8.990820 8.553178 12.888423 9.542914 30 C 5.873509 8.211972 7.955602 12.700145 9.081657 31 C 4.526809 6.845983 6.598002 11.456120 7.748366 32 H 6.799643 7.999900 7.096277 8.866439 7.171556 33 H 5.699184 7.612368 7.191526 11.226143 8.044363 34 H 2.462898 4.205588 3.185709 7.077226 3.780436 35 H 2.119923 4.266239 4.328775 9.791502 5.699083 36 H 3.490190 1.079737 2.208319 6.610871 2.939439 37 H 4.822915 2.753822 2.728976 4.585130 2.160759 38 H 6.860113 5.077918 4.649085 2.674429 3.403840 39 H 6.179635 5.875500 4.633398 2.675655 3.403791 40 H 3.777271 4.022339 2.685850 4.594617 2.150442 41 H 4.905380 7.146766 6.288540 9.751867 6.912496 42 H 7.650974 10.058726 9.631164 13.907523 10.615001 43 H 6.516481 8.769545 8.653844 13.590467 9.854895 44 H 3.359471 5.097892 4.953252 9.791487 6.061272 45 H 2.575757 3.926629 3.505863 8.032526 4.421630 46 H 2.772002 4.808310 4.204394 8.591993 5.104586 47 H 2.697880 4.501959 4.416665 9.466638 5.610880 48 H 3.440268 5.717017 5.413293 10.251249 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398936 0.000000 25 C 2.413841 2.788734 2.407917 1.386167 0.000000 26 C 8.008374 9.045997 9.003602 7.910628 6.707488 27 C 8.683863 9.587459 9.346238 8.140950 7.064468 28 C 10.067082 10.970986 10.707345 9.482113 8.429793 29 C 10.820956 11.824526 11.687957 10.518359 9.384622 30 C 10.294404 11.398304 11.424170 10.348651 9.125600 31 C 8.937424 10.065566 10.151212 9.126052 7.870809 32 H 7.926441 8.358584 8.084672 7.338329 6.851628 33 H 9.043232 9.999686 10.059148 9.171699 8.125482 34 H 5.098518 5.984119 5.823886 4.714520 3.533808 35 H 6.793268 8.061610 8.386628 7.535241 6.162733 36 H 2.942360 4.261484 5.271873 5.280242 4.280311 37 H 1.084486 2.133640 3.385884 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156281 1.083985 2.147816 40 H 3.395018 3.872289 3.391184 2.142870 1.083571 41 H 8.245477 9.034170 8.660968 7.402967 6.428265 42 H 11.899080 12.891573 12.727146 11.537989 10.426074 43 H 11.020429 12.176490 12.285885 11.256872 10.001135 44 H 6.998495 8.151138 8.472246 7.719723 6.495229 45 H 5.339972 6.428709 6.725880 6.025077 4.851152 46 H 6.463419 7.450208 7.320507 6.160248 4.928955 47 H 6.816530 7.973389 8.115803 7.142587 5.826641 48 H 7.844932 8.947025 8.939319 7.825662 6.543515 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571964 5.508178 6.292223 7.062067 7.112973 33 H 3.039453 3.519039 3.894038 3.885986 3.446273 34 H 3.197159 3.608520 4.993062 5.876726 5.635441 35 H 2.757151 4.038905 4.997529 5.053983 4.097904 36 H 7.296658 8.317845 9.606333 10.030245 9.206818 37 H 8.305371 9.121408 10.489998 11.129289 10.478452 38 H 10.017184 10.603370 11.987680 12.810991 12.339055 39 H 8.138873 8.185032 9.473522 10.602749 10.574503 40 H 5.903052 6.145375 7.489159 8.493091 8.325124 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987473 4.922256 4.980824 4.053175 45 H 3.461188 4.469657 5.690327 6.120457 5.429143 46 H 3.332297 3.678793 4.772510 5.478568 5.250824 47 H 4.011282 4.743905 5.668832 5.992904 5.429112 48 H 2.669412 3.206002 3.958349 4.274014 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987654 4.161772 0.000000 34 H 4.435529 4.999055 4.917492 0.000000 35 H 2.822263 7.126003 4.727875 3.497592 0.000000 36 H 7.843308 8.811906 8.542842 5.245353 5.211422 37 H 9.099608 8.383396 9.217228 5.628654 6.805510 38 H 10.991836 9.103708 10.832846 7.004678 8.928711 39 H 9.428019 7.388014 9.449288 5.000123 8.073203 40 H 7.128102 6.501679 7.550391 2.758969 5.623682 41 H 3.366856 5.163953 4.095527 3.167662 4.521614 42 H 3.386798 7.822874 4.648118 6.929939 6.061534 43 H 2.135388 7.906587 3.970810 6.557120 4.570434 44 H 2.817155 5.159666 2.705664 3.630505 2.567503 45 H 4.112117 4.598776 3.800784 2.535806 3.068466 46 H 4.260261 7.381390 6.168683 2.655971 3.061225 47 H 4.435389 8.581580 6.759709 3.899532 2.514260 48 H 3.079916 7.835952 5.637733 3.749946 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727131 2.458309 0.000000 39 H 6.290729 4.956590 4.301984 0.000000 40 H 4.746270 4.297257 4.956165 2.472958 0.000000 41 H 8.222494 8.794610 10.072378 7.344510 5.464472 42 H 11.094236 12.212384 13.882490 11.581760 9.514906 43 H 9.715168 11.120607 13.085371 11.535268 9.242362 44 H 5.988233 7.000941 8.947576 8.244569 6.076731 45 H 4.832414 5.444022 7.240907 6.600380 4.560022 46 H 5.819328 6.901132 8.477555 6.381359 4.040935 47 H 5.394059 7.007696 8.907847 7.553418 5.155224 48 H 6.714877 8.126437 9.937840 8.087032 5.700782 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977602 4.533248 0.000000 45 H 4.538868 7.175535 6.084897 1.772508 0.000000 46 H 3.518081 6.438934 6.085555 4.762005 4.407702 47 H 4.912425 6.912935 6.010025 4.911741 4.850895 48 H 3.563381 5.175716 4.578553 4.426065 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415227056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990691159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000003 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3663 3661. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 2 cycles NFock= 2 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 0.000000134 0.000001448 0.000000840 2 9 0.000000296 0.000001541 0.000001069 3 9 -0.000001114 0.000000104 -0.000000372 4 8 -0.000000264 -0.000000314 -0.000000196 5 7 0.000001104 -0.000000030 0.000000268 6 7 0.000001008 -0.000001206 -0.000000210 7 7 0.000001562 -0.000000702 0.000000133 8 7 -0.000000226 0.000000402 -0.000000029 9 7 -0.000000912 -0.000002470 -0.000002119 10 6 0.000001466 -0.000001184 -0.000000377 11 6 0.000001689 -0.000000472 0.000000596 12 6 0.000000706 -0.000000043 0.000000669 13 6 0.000000087 0.000000637 0.000000199 14 6 -0.000000535 0.000001120 0.000000418 15 6 -0.000001205 0.000001179 0.000000198 16 6 -0.000000416 0.000000687 0.000000342 17 6 -0.000000059 0.000000658 0.000000193 18 6 -0.000000062 0.000000162 0.000000277 19 6 0.000000918 -0.000003090 -0.000000810 20 6 -0.000000252 -0.000000497 -0.000000102 21 6 0.000000279 -0.000000619 -0.000000370 22 6 -0.000000040 -0.000001237 -0.000000615 23 6 -0.000000443 -0.000001406 -0.000000867 24 6 -0.000000454 -0.000001560 -0.000001637 25 6 -0.000000366 -0.000001248 -0.000001002 26 6 -0.000000339 0.000000607 0.000000184 27 6 -0.000000429 0.000000248 -0.000000279 28 6 -0.000000770 0.000000454 0.000000240 29 6 -0.000000654 0.000001018 0.000000267 30 6 0.000000020 0.000001416 0.000000637 31 6 0.000000013 0.000001533 0.000000744 32 1 0.000001798 -0.000001809 -0.000000362 33 1 0.000001390 0.000000143 0.000000723 34 1 -0.000000289 -0.000000455 -0.000000152 35 1 -0.000000133 0.000001428 0.000000829 36 1 0.000000382 0.000000779 0.000000541 37 1 0.000000585 -0.000000321 0.000000030 38 1 0.000000585 -0.000001374 -0.000000582 39 1 -0.000000723 -0.000001998 -0.000001488 40 1 -0.000000742 -0.000000798 -0.000000787 41 1 -0.000000708 -0.000000165 -0.000000394 42 1 -0.000000636 0.000001125 0.000000493 43 1 0.000000052 0.000001849 0.000001122 44 1 0.000001036 0.000000677 0.000000882 45 1 0.000000898 0.000000194 0.000000454 46 1 -0.000001454 0.000000655 -0.000000150 47 1 -0.000001458 0.000001573 0.000000261 48 1 -0.000001325 0.000001362 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000915 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 0.000000864 RMS 0.000000132 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= 1.66D-10 DEPred=-1.02D-11 R=-1.63D+01 Trust test=-1.63D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00034 0.00170 0.00301 0.00428 0.00766 Eigenvalues --- 0.00850 0.00931 0.01108 0.01204 0.01460 Eigenvalues --- 0.01634 0.01685 0.01725 0.01814 0.01924 Eigenvalues --- 0.01992 0.02066 0.02105 0.02119 0.02157 Eigenvalues --- 0.02180 0.02216 0.02230 0.02294 0.02301 Eigenvalues --- 0.02309 0.02354 0.02495 0.02616 0.02815 Eigenvalues --- 0.03310 0.03405 0.04199 0.04492 0.04686 Eigenvalues --- 0.04752 0.04987 0.05268 0.05420 0.05535 Eigenvalues --- 0.05704 0.06081 0.06192 0.07151 0.07290 Eigenvalues --- 0.07659 0.08001 0.08950 0.09484 0.11745 Eigenvalues --- 0.12072 0.12988 0.13891 0.14162 0.14424 Eigenvalues --- 0.14745 0.14879 0.15064 0.15380 0.15623 Eigenvalues --- 0.15781 0.15885 0.15971 0.16131 0.16996 Eigenvalues --- 0.17490 0.17664 0.18962 0.19201 0.19966 Eigenvalues --- 0.20254 0.20701 0.21467 0.22131 0.22359 Eigenvalues --- 0.22537 0.23118 0.23404 0.23930 0.24328 Eigenvalues --- 0.24849 0.24899 0.25149 0.25749 0.27124 Eigenvalues --- 0.28381 0.28850 0.29772 0.30501 0.31194 Eigenvalues --- 0.31609 0.32108 0.32902 0.33326 0.33991 Eigenvalues --- 0.34294 0.34459 0.34631 0.34729 0.35179 Eigenvalues --- 0.35343 0.35451 0.35484 0.35567 0.35605 Eigenvalues --- 0.35778 0.35996 0.36134 0.36329 0.36551 Eigenvalues --- 0.37027 0.37866 0.37920 0.39652 0.40521 Eigenvalues --- 0.40858 0.40891 0.42427 0.42942 0.44118 Eigenvalues --- 0.44546 0.45143 0.45831 0.46411 0.47002 Eigenvalues --- 0.47539 0.48045 0.48493 0.49325 0.49827 Eigenvalues --- 0.50667 0.51455 0.52206 0.53294 0.58041 Eigenvalues --- 0.59952 0.65159 1.21682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-8.49308238D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14081 0.28130 0.07742 0.50477 -0.00431 Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64570 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00001 0.00001 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00001 0.00001 1.86883 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 -0.00001 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91504 A31 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09192 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.611831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992102 7.926187 6.673677 2 9 0 -2.014844 10.809334 2.836373 3 9 0 2.403548 9.481259 -0.007320 4 8 0 1.073325 8.394720 4.462042 5 7 0 1.118748 11.163821 5.087787 6 7 0 2.143253 10.900666 5.930135 7 7 0 2.713921 12.533200 4.472613 8 7 0 -0.509836 7.358276 6.485084 9 7 0 3.787406 4.284696 11.983412 10 6 0 3.070944 11.746342 5.522144 11 6 0 1.479660 12.132281 4.227378 12 6 0 -0.105579 10.394854 5.142203 13 6 0 -0.065285 9.168638 4.189081 14 6 0 -1.364272 8.316393 4.369070 15 6 0 -1.369631 7.100471 3.431401 16 6 0 -1.497268 7.857337 5.797628 17 6 0 -2.208366 7.236581 8.038612 18 6 0 -0.889757 7.008685 7.764418 19 6 0 2.997207 4.747653 11.272005 20 6 0 0.110842 6.432116 8.681619 21 6 0 -0.107487 6.402882 10.064228 22 6 0 0.833219 5.848460 10.917202 23 6 0 2.017873 5.319996 10.391911 24 6 0 2.251844 5.352234 9.013054 25 6 0 1.301845 5.905455 8.168714 26 6 0 0.057833 9.654017 2.747345 27 6 0 1.183263 9.331021 1.991455 28 6 0 1.306134 9.807543 0.696392 29 6 0 0.343025 10.607168 0.103600 30 6 0 -0.785399 10.935828 0.846455 31 6 0 -0.906455 10.458279 2.140045 32 1 0 4.037468 11.801963 6.002445 33 1 0 0.820455 12.508961 3.458566 34 1 0 0.916338 7.957443 5.317650 35 1 0 -2.220429 8.952065 4.132490 36 1 0 -2.756614 7.022991 8.943949 37 1 0 -1.010532 6.831390 10.484940 38 1 0 0.658943 5.831189 11.986858 39 1 0 3.171059 4.943614 8.609201 40 1 0 1.477146 5.927186 7.099638 41 1 0 1.959032 8.713493 2.423620 42 1 0 0.474310 10.962709 -0.911091 43 1 0 -1.570805 11.558106 0.434495 44 1 0 -0.944890 11.045767 4.894997 45 1 0 -0.214845 10.059242 6.173896 46 1 0 -0.487734 6.482561 3.612484 47 1 0 -2.263859 6.495580 3.598410 48 1 0 -1.362016 7.422354 2.387648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898211 0.000000 3 F 8.727371 5.419646 0.000000 4 O 4.651726 4.243814 4.788033 0.000000 5 N 5.467761 3.874781 5.517413 2.839285 0.000000 6 N 5.980990 5.183578 6.110306 3.095126 1.352187 7 N 7.656889 5.292467 5.429593 4.451818 2.190483 8 N 2.553377 5.242895 7.426048 2.770075 4.368855 9 N 9.349624 12.645368 13.141423 8.990525 10.099195 10 C 7.258108 5.827228 6.012569 4.043224 2.083042 11 C 6.608499 3.987059 5.080764 3.766901 1.344796 12 C 4.095332 3.022241 5.800686 2.419291 1.446806 13 C 4.035239 2.884871 4.878796 1.403528 2.488044 14 C 2.848386 2.997859 5.891195 2.440627 3.845750 15 C 3.718409 3.811303 5.632925 2.950481 5.044449 16 C 1.733993 4.213218 7.179896 2.946272 4.275541 17 C 1.718386 6.313899 9.541769 4.990254 5.932982 18 C 2.539957 6.324270 8.795419 4.084173 5.335129 19 C 8.192651 11.533626 12.246739 7.961031 9.107160 20 C 3.986521 7.605623 9.489544 4.752160 6.026652 21 C 4.705030 8.677369 10.826716 6.061866 6.995367 22 C 6.079272 9.900583 11.619310 6.943355 7.894091 23 C 6.761460 10.172600 11.207536 6.746068 7.943075 24 C 6.292606 9.280946 9.921643 5.599762 7.103954 25 C 4.975588 7.967579 8.991532 4.470802 6.097216 26 C 5.263420 2.374589 3.622210 2.357380 2.980389 27 C 6.428875 3.623146 2.346651 2.644342 3.598693 28 C 7.598833 4.075781 1.343872 4.028696 4.599886 29 C 7.840704 3.615033 2.350688 4.942094 5.074814 30 C 6.919826 2.342500 3.607505 4.794221 4.654745 31 C 5.596001 1.355226 4.064710 3.683678 3.645329 32 H 8.055250 6.902160 6.646250 4.771613 3.124540 33 H 6.773060 3.363744 4.866778 4.242391 2.133715 34 H 4.137111 4.783497 5.734903 0.973612 3.220973 35 H 2.847022 2.274123 6.228904 3.356793 4.117592 36 H 2.454660 7.224203 10.620526 6.052897 6.858199 37 H 4.432937 8.679474 11.347479 6.562146 7.241067 38 H 6.778573 10.754648 12.658079 7.960292 8.731870 39 H 7.115234 9.727580 9.768507 5.788743 7.436619 40 H 4.914431 7.362391 7.999907 3.634378 5.621240 41 H 6.572409 4.511608 2.587766 2.245274 3.715908 42 H 8.874975 4.501433 2.594891 5.985311 6.036745 43 H 7.357874 2.554770 4.505994 5.763643 5.389090 44 H 4.133588 2.332089 6.139417 3.359865 2.075983 45 H 3.537352 3.865449 6.737766 2.713017 2.044064 46 H 4.210323 4.653534 5.518576 2.610557 5.164446 47 H 3.469040 4.387617 6.610617 3.935657 5.954221 48 H 4.613141 3.478387 4.914716 3.343575 5.238656 6 7 8 9 10 6 N 0.000000 7 N 2.261681 0.000000 8 N 4.460423 6.420474 0.000000 9 N 9.116823 11.207243 7.625273 0.000000 10 C 1.319938 1.359458 5.744942 9.896336 0.000000 11 C 2.203773 1.320710 5.643266 11.272371 2.087475 12 C 2.435965 3.601451 3.344781 9.964512 3.472919 13 C 3.302852 4.373174 2.957476 9.972348 4.272885 14 C 4.627972 5.867183 2.474988 10.038554 5.724095 15 C 5.746782 6.875614 3.182875 10.375958 6.758256 16 C 4.746872 6.430666 1.302566 8.885689 6.005731 17 C 6.066942 8.062222 2.305051 7.760435 7.385233 18 C 5.264148 7.371753 1.379583 6.862644 6.569653 19 C 8.192947 10.340538 6.483002 1.159674 9.058034 20 C 5.627548 7.855888 2.463287 5.387983 6.854596 21 C 6.510500 8.763977 3.726249 4.831166 7.699709 22 C 7.218851 9.473939 4.871038 3.508472 8.300547 23 C 7.146121 9.356970 5.080078 2.595375 8.131513 24 C 6.348329 8.508548 4.247554 3.510074 7.330893 25 C 5.538170 7.718945 2.868360 4.832887 6.652067 26 C 4.004155 4.280309 4.423050 11.315665 4.599583 27 C 4.347248 4.330474 5.191436 11.492874 4.675775 28 C 5.411816 4.865276 6.542600 12.808410 5.491937 29 C 6.105365 5.330950 7.211520 13.891269 6.172510 30 C 5.867029 5.286384 6.683483 13.754269 6.114766 31 C 4.884794 4.780512 5.352260 12.531454 5.377490 32 H 2.098956 2.151016 6.376305 9.609568 1.080719 33 H 3.231882 2.148044 6.120379 12.211238 3.147163 34 H 3.247002 4.988281 1.938009 8.134156 4.363473 35 H 5.105908 6.106392 3.316774 10.932310 6.143106 36 H 6.937444 8.960022 3.347602 7.717563 8.244951 37 H 6.873981 9.084617 4.065360 5.634827 8.089780 38 H 8.036582 10.276369 5.828169 3.489832 9.088416 39 H 6.612128 8.655758 4.887889 3.492758 7.471081 40 H 5.152372 7.215975 2.524638 5.646798 6.236285 41 H 4.136823 4.399817 4.942410 10.693307 4.476088 42 H 7.042130 6.038756 8.286368 14.894317 6.981626 43 H 6.665472 5.967921 7.441362 14.662552 6.889516 44 H 3.260244 3.972123 4.039212 10.878985 4.124444 45 H 2.515560 4.194342 2.734789 9.116681 3.750666 46 H 5.640323 6.899322 3.003198 9.652972 6.634635 47 H 6.653146 7.873714 3.486220 10.574217 7.728607 48 H 6.077399 6.861566 4.185606 11.333143 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523597 0.000000 13 C 3.342380 1.553599 0.000000 14 C 4.761201 2.549910 1.563996 0.000000 15 C 5.837051 3.921432 2.559827 1.535486 0.000000 16 C 5.440858 2.967385 2.521410 1.506385 2.487602 17 C 7.217681 4.773426 4.810876 3.917145 4.684911 18 C 6.661533 4.353974 4.257721 3.669285 4.360474 19 C 10.318064 8.893404 8.893356 8.911168 9.277936 20 C 7.362460 5.317669 5.263314 4.931992 5.495752 21 C 8.331499 6.337364 6.493731 6.138066 6.787785 22 C 9.200981 7.409566 7.556356 7.334692 7.902993 23 C 9.203172 7.604122 7.591225 7.529403 7.943171 24 C 8.334747 6.780040 6.573031 6.590077 6.879408 25 C 7.371506 5.594221 5.324930 5.230497 5.568391 26 C 3.217745 2.512148 1.526222 2.538034 3.004362 27 C 3.596423 3.566520 2.532746 3.629388 3.683215 28 C 4.231120 4.701393 3.806293 4.779452 4.687029 29 C 4.541306 5.062988 4.350545 5.133883 5.128780 30 C 4.241772 4.382722 3.848983 4.427793 4.661893 31 C 3.585079 3.107793 2.563063 3.125032 3.627259 32 H 3.130871 4.459239 5.201469 6.632941 7.612557 33 H 1.080514 2.856854 3.532130 4.814527 5.835150 34 H 4.351471 2.648786 1.924642 2.495963 3.085124 35 H 4.879902 2.752045 2.166738 1.092270 2.154944 36 H 8.142292 5.731555 5.869908 4.953890 5.684884 37 H 8.570740 6.485527 6.781892 6.303509 7.067798 38 H 10.029300 8.262012 8.512837 8.264401 8.883807 39 H 8.587091 7.243787 6.918252 7.065662 7.216613 40 H 6.837623 5.128024 4.621412 4.608467 4.789227 41 H 3.895055 3.805297 2.724311 3.871281 3.833728 42 H 5.364932 6.107463 5.433380 6.185748 6.097069 43 H 4.901120 5.065823 4.698198 5.102181 5.375169 44 H 2.739466 1.090523 2.189894 2.811043 4.229407 45 H 3.310253 1.090397 2.180604 2.759728 4.196324 46 H 6.013990 4.218071 2.779557 2.168798 1.091946 47 H 6.795729 4.716546 3.511105 2.172218 1.092441 48 H 5.800271 4.242872 2.824213 2.173786 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226554 1.365961 0.000000 19 C 7.735583 6.614195 5.702975 0.000000 20 C 3.596482 2.537587 1.474751 4.228311 0.000000 21 C 4.717077 3.035106 2.503612 3.719897 1.400046 22 C 5.973006 4.411848 3.775556 2.453671 2.420809 23 C 6.316783 5.203115 4.267283 1.435701 2.792610 24 C 5.538081 4.939005 3.764648 2.454373 2.420719 25 C 4.155349 3.756382 2.486703 3.720910 1.399618 26 C 3.866604 6.243170 5.750368 10.265581 6.752709 27 C 4.883026 7.242785 6.558792 10.508390 7.369670 28 C 6.138808 8.536378 7.912808 11.845075 8.751348 29 C 6.585606 8.990822 8.553185 12.888440 9.542924 30 C 5.873497 8.211966 7.955599 12.700146 9.081656 31 C 4.526795 6.845978 6.597996 11.456113 7.748360 32 H 6.799656 7.999946 7.096310 8.866436 7.171584 33 H 5.699180 7.612396 7.191538 11.226129 8.044369 34 H 2.462903 4.205598 3.185717 7.077225 3.780442 35 H 2.119924 4.266243 4.328778 9.791501 5.699084 36 H 3.490190 1.079737 2.208315 6.610859 2.939431 37 H 4.822901 2.753816 2.728967 4.585129 2.160756 38 H 6.860109 5.077916 4.649082 2.674424 3.403840 39 H 6.179644 5.875498 4.633401 2.675659 3.403793 40 H 3.777281 4.022336 2.685852 4.594620 2.150443 41 H 4.905399 7.146790 6.288568 9.751902 6.912528 42 H 7.650972 10.058727 9.631171 13.907543 10.615012 43 H 6.516464 8.769531 8.653834 13.590461 9.854886 44 H 3.359456 5.097900 4.953246 9.791455 6.061258 45 H 2.575766 3.926666 3.505876 8.032495 4.421628 46 H 2.772007 4.808298 4.204401 8.592030 5.104603 47 H 2.697888 4.501950 4.416679 9.466685 5.610905 48 H 3.440271 5.717011 5.413299 10.251275 6.539416 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407731 1.399503 0.000000 24 C 2.788417 2.425802 1.398939 0.000000 25 C 2.413840 2.788736 2.407917 1.386168 0.000000 26 C 8.008370 9.045997 9.003604 7.910634 6.707498 27 C 8.683876 9.587477 9.346258 8.140974 7.064495 28 C 10.067094 10.971005 10.707368 9.482142 8.429822 29 C 10.820957 11.824534 11.687971 10.518379 9.384642 30 C 10.294392 11.398298 11.424168 10.348657 9.125607 31 C 8.937409 10.065555 10.151204 9.126051 7.870810 32 H 7.926463 8.358603 8.084681 7.338340 6.851654 33 H 9.043232 9.999684 10.059140 9.171693 8.125485 34 H 5.098518 5.984121 5.823885 4.714520 3.533813 35 H 6.793260 8.061604 8.386625 7.535245 6.162739 36 H 2.942352 4.261473 5.271860 5.280232 4.280300 37 H 1.084486 2.133641 3.385883 3.872654 3.401375 38 H 2.147266 1.083897 2.156818 3.407380 3.872604 39 H 3.872393 3.407508 2.156283 1.083986 2.147819 40 H 3.395017 3.872291 3.391184 2.142869 1.083571 41 H 8.245503 9.034202 8.661001 7.403002 6.428302 42 H 11.899082 12.891582 12.727162 11.538012 10.426097 43 H 11.020409 12.176476 12.285877 11.256872 10.001136 44 H 6.998469 8.151112 8.472218 7.719703 6.495217 45 H 5.339961 6.428692 6.725856 6.025056 4.851143 46 H 6.463431 7.450229 7.320536 6.160282 4.928983 47 H 6.816549 7.973417 8.115841 7.142631 5.826677 48 H 7.844938 8.947039 8.939339 7.825687 6.543536 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379015 2.720871 2.393842 1.384226 32 H 5.571969 5.508183 6.292225 7.062069 7.112979 33 H 3.039429 3.518998 3.893988 3.885943 3.446249 34 H 3.197165 3.608536 4.993078 5.876738 5.635447 35 H 2.757144 4.038906 4.997525 5.053971 4.097884 36 H 7.296665 8.317861 9.606344 10.030248 9.206812 37 H 8.305360 9.121413 10.490000 11.129279 10.478430 38 H 10.017183 10.603386 11.987696 12.810995 12.339045 39 H 8.138884 8.185061 9.473557 10.602777 10.574517 40 H 5.903065 6.145404 7.489191 8.493116 8.325137 41 H 2.145680 1.081631 2.146285 3.402937 3.867574 42 H 3.907721 3.404379 2.147171 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162526 1.083423 44 H 2.748605 3.987474 4.922255 4.980822 4.053174 45 H 3.461187 4.469656 5.690323 6.120453 5.429140 46 H 3.332303 3.678816 4.772532 5.478578 5.250820 47 H 4.011271 4.743910 5.668832 5.992888 5.429079 48 H 2.669396 3.205998 3.958345 4.274001 3.879725 31 32 33 34 35 31 C 0.000000 32 H 6.416074 0.000000 33 H 2.987643 4.161771 0.000000 34 H 4.435530 4.999073 4.917489 0.000000 35 H 2.822241 7.126004 4.727860 3.497597 0.000000 36 H 7.843303 8.811956 8.542875 5.245362 5.211426 37 H 9.099584 8.383416 9.217226 5.628651 6.805493 38 H 10.991822 9.103723 10.832842 7.004680 8.928704 39 H 9.428024 7.388017 9.449277 5.000124 8.073213 40 H 7.128108 6.501699 7.550391 2.758973 5.623693 41 H 3.366855 5.163965 4.095491 3.167685 4.521621 42 H 3.386797 7.822878 4.648076 6.929952 6.061520 43 H 2.135388 7.906596 3.970800 6.557123 4.570408 44 H 2.817159 5.159667 2.705682 3.630502 2.567490 45 H 4.112118 4.598765 3.800787 2.535802 3.068476 46 H 4.260251 7.381423 6.168674 2.655990 3.061224 47 H 4.435353 8.581597 6.759682 3.899549 2.514249 48 H 3.079884 7.835953 5.637696 3.749950 2.474139 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727125 2.458314 0.000000 39 H 6.290721 4.956592 4.301986 0.000000 40 H 4.746261 4.297255 4.956167 2.472961 0.000000 41 H 8.222518 8.794629 10.072409 7.344549 5.464509 42 H 11.094236 12.212375 13.882495 11.581793 9.514934 43 H 9.715155 11.120576 13.085353 11.535276 9.242370 44 H 5.988245 7.000910 8.947546 8.244550 6.076723 45 H 4.832453 5.444010 7.240888 6.600357 4.560013 46 H 5.819313 6.901135 8.477576 6.381403 4.040970 47 H 5.394048 7.007703 8.907875 7.553473 5.155268 48 H 6.714870 8.126433 9.937852 8.087066 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.469896 5.977599 4.533249 0.000000 45 H 4.538871 7.175530 6.084895 1.772506 0.000000 46 H 3.518113 6.438943 6.085542 4.762004 4.407715 47 H 4.912441 6.912917 6.009980 4.911722 4.850904 48 H 3.563383 5.175702 4.578521 4.426050 4.754456 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729801 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407109758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982573891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000044 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1618 1401. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000001188 0.000002166 0.000000934 2 9 0.000000074 0.000002581 0.000000714 3 9 -0.000001224 0.000000373 -0.000000296 4 8 0.000000208 0.000000558 -0.000000350 5 7 -0.000000088 -0.000000351 0.000000420 6 7 0.000001873 -0.000000477 -0.000001022 7 7 0.000002295 -0.000002198 0.000000873 8 7 -0.000000814 0.000002600 -0.000002317 9 7 0.000000444 -0.000003691 -0.000001002 10 6 0.000001760 -0.000000317 0.000000167 11 6 0.000000570 -0.000000645 0.000000645 12 6 0.000002982 -0.000001219 0.000000855 13 6 -0.000001892 0.000001543 0.000000419 14 6 -0.000001520 0.000001525 0.000001379 15 6 -0.000001798 0.000000668 0.000000350 16 6 0.000000362 -0.000002463 0.000000473 17 6 -0.000001931 0.000001128 0.000000948 18 6 0.000000746 -0.000000087 -0.000001229 19 6 -0.000001046 -0.000001360 -0.000002957 20 6 0.000000090 -0.000000430 -0.000001095 21 6 0.000000198 -0.000001440 0.000002211 22 6 0.000000546 -0.000000707 -0.000001621 23 6 0.000000757 -0.000002311 -0.000000748 24 6 -0.000001474 -0.000001603 0.000000280 25 6 0.000001340 -0.000000770 -0.000000905 26 6 0.000001210 -0.000000431 -0.000000512 27 6 -0.000001208 0.000000576 0.000000407 28 6 -0.000001280 0.000000275 -0.000000087 29 6 0.000000009 0.000000548 0.000000359 30 6 -0.000000132 0.000001051 0.000000498 31 6 -0.000000095 0.000001825 0.000001162 32 1 0.000001604 -0.000001912 -0.000000490 33 1 0.000001196 0.000000483 0.000000446 34 1 -0.000000557 -0.000000151 -0.000000687 35 1 0.000000772 0.000001009 0.000001440 36 1 -0.000000261 0.000000617 0.000000729 37 1 0.000000391 -0.000000320 0.000000158 38 1 0.000000319 -0.000001393 -0.000000980 39 1 -0.000001256 -0.000001872 -0.000001509 40 1 -0.000001162 -0.000001019 -0.000001021 41 1 -0.000000369 -0.000000165 0.000000081 42 1 -0.000000507 0.000001232 0.000000594 43 1 -0.000000037 0.000002016 0.000001217 44 1 0.000000758 0.000001424 0.000000205 45 1 0.000000774 -0.000000083 0.000000313 46 1 -0.000001258 0.000000691 -0.000000146 47 1 -0.000001299 0.000001396 0.000000237 48 1 -0.000001261 0.000001128 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003691 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 0.000002234 RMS 0.000000520 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= 1.50D-10 DEPred=-1.61D-11 R=-9.31D+00 Trust test=-9.31D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00330 0.00384 0.00519 0.00733 Eigenvalues --- 0.00809 0.00868 0.01101 0.01406 0.01547 Eigenvalues --- 0.01648 0.01692 0.01823 0.01912 0.01956 Eigenvalues --- 0.01999 0.02066 0.02089 0.02147 0.02173 Eigenvalues --- 0.02201 0.02222 0.02234 0.02265 0.02274 Eigenvalues --- 0.02329 0.02427 0.02525 0.02644 0.02749 Eigenvalues --- 0.03146 0.03494 0.03999 0.04422 0.04509 Eigenvalues --- 0.04955 0.05092 0.05271 0.05344 0.05459 Eigenvalues --- 0.05613 0.05688 0.06322 0.06554 0.07079 Eigenvalues --- 0.07299 0.08015 0.08035 0.09086 0.11349 Eigenvalues --- 0.12156 0.13259 0.14064 0.14324 0.14445 Eigenvalues --- 0.14734 0.14886 0.15225 0.15360 0.15677 Eigenvalues --- 0.15772 0.15926 0.15992 0.16117 0.16777 Eigenvalues --- 0.17519 0.17786 0.18762 0.19540 0.19727 Eigenvalues --- 0.20415 0.21525 0.21748 0.21982 0.22259 Eigenvalues --- 0.22443 0.23095 0.23537 0.23653 0.24414 Eigenvalues --- 0.24767 0.24850 0.24930 0.25856 0.26680 Eigenvalues --- 0.27796 0.28754 0.29334 0.30073 0.30928 Eigenvalues --- 0.30942 0.31884 0.32799 0.33846 0.33897 Eigenvalues --- 0.34264 0.34431 0.34604 0.34904 0.35264 Eigenvalues --- 0.35301 0.35423 0.35455 0.35543 0.35617 Eigenvalues --- 0.35745 0.35862 0.36296 0.36502 0.36789 Eigenvalues --- 0.37052 0.37397 0.38424 0.38887 0.39365 Eigenvalues --- 0.40412 0.40946 0.41807 0.42936 0.43502 Eigenvalues --- 0.44049 0.44573 0.45079 0.45800 0.46744 Eigenvalues --- 0.46767 0.47505 0.48179 0.48662 0.49596 Eigenvalues --- 0.50474 0.51442 0.52336 0.53527 0.57629 Eigenvalues --- 0.61274 0.65263 1.22121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-1.39010320D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01792 0.16183 0.27904 0.09404 0.44717 Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64570 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 -0.00001 0.00000 -0.00001 1.91445 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.976477D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926226 6.673688 2 9 0 -2.014834 10.809367 2.836360 3 9 0 2.403551 9.481225 -0.007313 4 8 0 1.073323 8.394739 4.462047 5 7 0 1.118728 11.163829 5.087797 6 7 0 2.143235 10.900669 5.930141 7 7 0 2.713900 12.533212 4.472631 8 7 0 -0.509837 7.358280 6.485079 9 7 0 3.787397 4.284634 11.983384 10 6 0 3.070924 11.746350 5.522157 11 6 0 1.479638 12.132296 4.227395 12 6 0 -0.105596 10.394859 5.142202 13 6 0 -0.065295 9.168646 4.189080 14 6 0 -1.364275 8.316387 4.369067 15 6 0 -1.369614 7.100454 3.431410 16 6 0 -1.497270 7.857336 5.797625 17 6 0 -2.208357 7.236622 8.038624 18 6 0 -0.889751 7.008705 7.764420 19 6 0 2.997208 4.747618 11.271983 20 6 0 0.110849 6.432130 8.681619 21 6 0 -0.107476 6.402887 10.064230 22 6 0 0.833231 5.848457 10.917196 23 6 0 2.017879 5.319985 10.391900 24 6 0 2.251843 5.352230 9.013043 25 6 0 1.301850 5.905467 8.168708 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183259 9.331010 1.991460 28 6 0 1.306135 9.807519 0.696393 29 6 0 0.343035 10.607145 0.103591 30 6 0 -0.785387 10.935823 0.846442 31 6 0 -0.906450 10.458289 2.140037 32 1 0 4.037449 11.801968 6.002457 33 1 0 0.820433 12.508984 3.458587 34 1 0 0.916331 7.957452 5.317648 35 1 0 -2.220436 8.952051 4.132481 36 1 0 -2.756604 7.023044 8.943965 37 1 0 -1.010520 6.831394 10.484949 38 1 0 0.658955 5.831179 11.986851 39 1 0 3.171051 4.943601 8.609182 40 1 0 1.477144 5.927198 7.099631 41 1 0 1.959026 8.713485 2.423636 42 1 0 0.474327 10.962678 -0.911102 43 1 0 -1.570785 11.558108 0.434477 44 1 0 -0.944903 11.045774 4.894987 45 1 0 -0.214874 10.059245 6.173894 46 1 0 -0.487707 6.482561 3.612504 47 1 0 -2.263832 6.495550 3.598422 48 1 0 -1.361998 7.422324 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651716 4.243819 4.788020 0.000000 5 N 5.467720 3.874768 5.517434 2.839275 0.000000 6 N 5.980950 5.183566 6.110315 3.095109 1.352187 7 N 7.656848 5.292443 5.429626 4.451805 2.190482 8 N 2.553376 5.242916 7.426027 2.770073 4.368847 9 N 9.349628 12.645397 13.141400 8.990532 10.099219 10 C 7.258067 5.827210 6.012588 4.043209 2.083043 11 C 6.608460 3.987036 5.080801 3.766893 1.344796 12 C 4.095297 3.022237 5.800694 2.419285 1.446805 13 C 4.035223 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997894 5.891186 2.440629 3.845751 15 C 3.718427 3.811355 5.632909 2.950479 5.044450 16 C 1.733991 4.213246 7.179883 2.946272 4.275535 17 C 1.718385 6.313914 9.541753 4.990247 5.932945 18 C 2.539957 6.324288 8.795398 4.084167 5.335106 19 C 8.192654 11.533650 12.246713 7.961033 9.107173 20 C 3.986522 7.605641 9.489520 4.752155 6.026636 21 C 4.705035 8.677395 10.826699 6.061866 6.995358 22 C 6.079276 9.900607 11.619286 6.943353 7.894085 23 C 6.761465 10.172623 11.207510 6.746070 7.943078 24 C 6.292607 9.280964 9.921615 5.599762 7.103956 25 C 4.975590 7.967594 8.991502 4.470798 6.097205 26 C 5.263409 2.374592 3.622209 2.357376 2.980396 27 C 6.428859 3.623147 2.346651 2.644331 3.598707 28 C 7.598821 4.075782 1.343872 4.028684 4.599905 29 C 7.840699 3.615033 2.350686 4.942084 5.074831 30 C 6.919827 2.342500 3.607504 4.794216 4.654754 31 C 5.596002 1.355226 4.064710 3.683676 3.645329 32 H 8.055208 6.902141 6.646263 4.771595 3.124541 33 H 6.773026 3.363718 4.866832 4.242393 2.133717 34 H 4.137099 4.783506 5.734886 0.973612 3.220970 35 H 2.847016 2.274165 6.228898 3.356793 4.117597 36 H 2.454659 7.224216 10.620510 6.052890 6.858158 37 H 4.432945 8.679506 11.347469 6.562149 7.241059 38 H 6.778575 10.754673 12.658058 7.960290 8.731866 39 H 7.115232 9.727593 9.768473 5.788743 7.436626 40 H 4.914429 7.362402 7.999875 3.634375 5.621231 41 H 6.572388 4.511610 2.587768 2.245258 3.715917 42 H 8.874972 4.501433 2.594888 5.985301 6.036762 43 H 7.357883 2.554768 4.505993 5.763639 5.389094 44 H 4.133562 2.332077 6.139423 3.359861 2.075979 45 H 3.537302 3.865446 6.737772 2.713015 2.044066 46 H 4.210340 4.653575 5.518553 2.610548 5.164435 47 H 3.469072 4.387682 6.610601 3.935653 5.954223 48 H 4.613157 3.478446 4.914702 3.343574 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460411 6.420463 0.000000 9 N 9.116849 11.207267 7.625279 0.000000 10 C 1.319937 1.359456 5.744931 9.896363 0.000000 11 C 2.203772 1.320711 5.643259 11.272396 2.087475 12 C 2.435966 3.601449 3.344778 9.964537 3.472920 13 C 3.302848 4.373172 2.957474 9.972360 4.272883 14 C 4.627968 5.867184 2.474983 10.038554 5.724094 15 C 5.746773 6.875615 3.182858 10.375927 6.758250 16 C 4.746863 6.430659 1.302565 8.885692 6.005723 17 C 6.066902 8.062183 2.305054 7.760439 7.385192 18 C 5.264121 7.371727 1.379584 6.862648 6.569625 19 C 8.192959 10.340547 6.483006 1.159674 9.058045 20 C 5.627527 7.855867 2.463289 5.387986 6.854574 21 C 6.510487 8.763962 3.726258 4.831167 7.699692 22 C 7.218842 9.473927 4.871044 3.508474 8.300534 23 C 7.146121 9.356967 5.080083 2.595374 8.131511 24 C 6.348327 8.508545 4.247554 3.510073 7.330891 25 C 5.538154 7.718930 2.868359 4.832887 6.652050 26 C 4.004155 4.280313 4.423046 11.315672 4.599585 27 C 4.347251 4.330493 5.191420 11.492866 4.675785 28 C 5.411823 4.865304 6.542584 12.808398 5.491953 29 C 6.105372 5.330971 7.211512 13.891265 6.172522 30 C 5.867031 5.286389 6.683484 13.754277 6.114769 31 C 4.884789 4.780506 5.352266 12.531468 5.377485 32 H 2.098956 2.151015 6.376292 9.609595 1.080719 33 H 3.231882 2.148044 6.120377 12.211264 3.147164 34 H 3.246994 4.988275 1.938003 8.134165 4.363467 35 H 5.105910 6.106397 3.316771 10.932315 6.143110 36 H 6.937401 8.959977 3.347606 7.717571 8.244906 37 H 6.873969 9.084602 4.065373 5.634829 8.089764 38 H 8.036576 10.276359 5.828174 3.489837 9.088405 39 H 6.612134 8.655763 4.887885 3.492758 7.471087 40 H 5.152359 7.215963 2.524631 5.646798 6.236273 41 H 4.136820 4.399833 4.942386 10.693289 4.476094 42 H 7.042137 6.038778 8.286359 14.894310 6.981638 43 H 6.665471 5.967918 7.441368 14.662564 6.889513 44 H 3.260245 3.972115 4.039219 10.879019 4.124441 45 H 2.515569 4.194344 2.734785 9.116714 3.750673 46 H 5.640299 6.899310 3.003175 9.652928 6.634614 47 H 6.653136 7.873717 3.486199 10.574171 7.728601 48 H 6.077397 6.861578 4.185591 11.333111 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837059 3.921435 2.559829 1.535487 0.000000 16 C 5.440853 2.967382 2.521408 1.506384 2.487597 17 C 7.217645 4.773398 4.810865 3.917144 4.684917 18 C 6.661512 4.353959 4.257714 3.669281 4.360465 19 C 10.318076 8.893420 8.893364 8.911166 9.277906 20 C 7.362444 5.317663 5.263312 4.931989 5.495736 21 C 8.331489 6.337366 6.493735 6.138071 6.787776 22 C 9.200974 7.409570 7.556359 7.334692 7.902976 23 C 9.203174 7.604131 7.591230 7.529403 7.943148 24 C 8.334748 6.780046 6.573034 6.590072 6.879380 25 C 7.371496 5.594218 5.324928 5.230490 5.568366 26 C 3.217755 2.512151 1.526222 2.538037 3.004370 27 C 3.596449 3.566524 2.532742 3.629381 3.683205 28 C 4.231154 4.701401 3.806290 4.779446 4.687020 29 C 4.541334 5.062997 4.350544 5.133884 5.128784 30 C 4.241783 4.382729 3.848984 4.427803 4.661913 31 C 3.585077 3.107795 2.563065 3.125048 3.627288 32 H 3.130872 4.459239 5.201465 6.632938 7.612546 33 H 1.080514 2.856854 3.532137 4.814539 5.835172 34 H 4.351469 2.648786 1.924641 2.495957 3.085106 35 H 4.879909 2.752050 2.166737 1.092269 2.154949 36 H 8.142250 5.731525 5.869896 4.953888 5.684892 37 H 8.570731 6.485531 6.781900 6.303520 7.067797 38 H 10.029295 8.262017 8.512841 8.264403 8.883790 39 H 8.587098 7.243795 6.918254 7.065652 7.216576 40 H 6.837616 5.128020 4.621408 4.608456 4.789197 41 H 3.895077 3.805296 2.724305 3.871268 3.833708 42 H 5.364960 6.107472 5.433378 6.185750 6.097073 43 H 4.901122 5.065828 4.698200 5.102196 5.375199 44 H 2.739454 1.090525 2.189892 2.811053 4.229419 45 H 3.310252 1.090397 2.180602 2.759724 4.196318 46 H 6.013987 4.218063 2.779554 2.168797 1.091947 47 H 6.795739 4.716550 3.511108 2.172221 1.092441 48 H 5.800291 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035110 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750362 10.265583 6.752704 27 C 4.883015 7.242770 6.558775 10.508377 7.369653 28 C 6.138799 8.536365 7.912792 11.845059 8.751331 29 C 6.585605 8.990816 8.553177 12.888431 9.542915 30 C 5.873505 8.211968 7.955599 12.700149 9.081656 31 C 4.526806 6.845980 6.597999 11.456122 7.748364 32 H 6.799647 7.999903 7.096280 8.866445 7.171559 33 H 5.699181 7.612365 7.191522 11.226143 8.044360 34 H 2.462899 4.205589 3.185710 7.077230 3.780438 35 H 2.119923 4.266239 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822914 2.753821 2.728975 4.585130 2.160759 38 H 6.860113 5.077917 4.649085 2.674428 3.403840 39 H 6.179638 5.875500 4.633399 2.675657 3.403792 40 H 3.777273 4.022339 2.685851 4.594619 2.150442 41 H 4.905382 7.146768 6.288543 9.751880 6.912502 42 H 7.650971 10.058722 9.631162 13.907532 10.615002 43 H 6.516477 8.769539 8.653840 13.590470 9.854892 44 H 3.359464 5.097883 4.953243 9.791480 6.061263 45 H 2.575756 3.926627 3.505856 8.032519 4.421622 46 H 2.771999 4.808304 4.204387 8.591989 5.104580 47 H 2.697883 4.501962 4.416669 9.466643 5.610884 48 H 3.440267 5.717017 5.413291 10.251246 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008373 9.045997 9.003605 7.910631 6.707491 27 C 8.683865 9.587464 9.346245 8.140957 7.064474 28 C 10.067085 10.970991 10.707352 9.482121 8.429799 29 C 10.820956 11.824528 11.687962 10.518366 9.384626 30 C 10.294401 11.398303 11.424172 10.348654 9.125602 31 C 8.937421 10.065564 10.151212 9.126054 7.870810 32 H 7.926442 8.358587 8.084676 7.338334 6.851633 33 H 9.043227 9.999682 10.059146 9.171698 8.125481 34 H 5.098519 5.984122 5.823888 4.714522 3.533810 35 H 6.793268 8.061609 8.386629 7.535242 6.162735 36 H 2.942358 4.261481 5.271870 5.280240 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245482 9.034178 8.660977 7.402976 6.428273 42 H 11.899080 12.891575 12.727151 11.537996 10.426079 43 H 11.020424 12.176487 12.285885 11.256874 10.001136 44 H 6.998483 8.151127 8.472236 7.719716 6.495222 45 H 5.339963 6.428700 6.725871 6.025068 4.851145 46 H 6.463412 7.450201 7.320502 6.160244 4.928950 47 H 6.816534 7.973392 8.115808 7.142592 5.826645 48 H 7.844929 8.947022 8.939315 7.825658 6.543511 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571968 5.508188 6.292235 7.062077 7.112978 33 H 3.039449 3.519037 3.894038 3.885987 3.446272 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038901 4.997522 5.053976 4.097898 36 H 7.296657 8.317845 9.606331 10.030242 9.206813 37 H 8.305368 9.121409 10.489997 11.129286 10.478446 38 H 10.017184 10.603374 11.987684 12.810993 12.339053 39 H 8.138878 8.185042 9.473533 10.602758 10.574509 40 H 5.903056 6.145381 7.489165 8.493096 8.325127 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922260 4.980829 4.053178 45 H 3.461189 4.469659 5.690329 6.120460 5.429145 46 H 3.332306 3.678800 4.772517 5.478576 5.250833 47 H 4.011281 4.743901 5.668825 5.992896 5.429108 48 H 2.669410 3.205992 3.958339 4.274009 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987649 4.161771 0.000000 34 H 4.435530 4.999065 4.917494 0.000000 35 H 2.822259 7.126006 4.727873 3.497592 0.000000 36 H 7.843304 8.811909 8.542839 5.245355 5.211422 37 H 9.099602 8.383396 9.217222 5.628656 6.805508 38 H 10.991833 9.103709 10.832841 7.004681 8.928710 39 H 9.428024 7.388021 9.449288 5.000126 8.073205 40 H 7.128105 6.501683 7.550389 2.758969 5.623683 41 H 3.366856 5.163965 4.095525 3.167665 4.521611 42 H 3.386797 7.822886 4.648121 6.929940 6.061526 43 H 2.135387 7.906590 3.970810 6.557121 4.570429 44 H 2.817156 5.159666 2.705668 3.630505 2.567504 45 H 4.112118 4.598774 3.800785 2.535806 3.068473 46 H 4.260272 7.381396 6.168686 2.655963 3.061226 47 H 4.435389 8.581585 6.759706 3.899529 2.514259 48 H 3.079922 7.835950 5.637730 3.749935 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727129 2.458309 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794614 10.072386 7.344522 5.464479 42 H 11.094231 12.212381 13.882491 11.581770 9.514912 43 H 9.715162 11.120599 13.085367 11.535273 9.242365 44 H 5.988225 7.000927 8.947564 8.244564 6.076725 45 H 4.832412 5.444013 7.240897 6.600373 4.560014 46 H 5.819321 6.901125 8.477548 6.381355 4.040931 47 H 5.394062 7.007698 8.907851 7.553423 5.155229 48 H 6.714877 8.126435 9.937837 8.087028 5.700778 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977607 4.533251 0.000000 45 H 4.538870 7.175538 6.084899 1.772508 0.000000 46 H 3.518086 6.438941 6.085565 4.762006 4.407700 47 H 4.912421 6.912926 6.010022 4.911740 4.850897 48 H 3.563367 5.175710 4.578559 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413354422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988818574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000051 0.000010 -0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2414 617. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3663 3661. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000080 0.000001180 0.000000835 2 9 0.000000337 0.000001527 0.000001063 3 9 -0.000001046 0.000000097 -0.000000393 4 8 -0.000000369 -0.000000196 -0.000000265 5 7 0.000001178 -0.000000298 0.000000288 6 7 0.000001207 -0.000000860 0.000000055 7 7 0.000001621 -0.000000945 0.000000014 8 7 -0.000000082 0.000000182 0.000000250 9 7 -0.000000045 -0.000002729 -0.000001698 10 6 0.000001510 -0.000001399 -0.000000136 11 6 0.000001349 -0.000000300 0.000000385 12 6 0.000000774 0.000000370 0.000000466 13 6 0.000000009 0.000000407 0.000000279 14 6 -0.000000321 0.000001073 0.000000325 15 6 -0.000001224 0.000001174 0.000000205 16 6 -0.000000258 0.000000977 0.000000376 17 6 0.000000190 0.000000589 0.000000313 18 6 -0.000000172 0.000000126 0.000000109 19 6 -0.000000389 -0.000002443 -0.000001556 20 6 -0.000000140 -0.000000504 -0.000000313 21 6 0.000000245 -0.000000640 -0.000000477 22 6 0.000000292 -0.000001336 -0.000000611 23 6 -0.000000121 -0.000001777 -0.000000985 24 6 -0.000000504 -0.000001555 -0.000001203 25 6 -0.000000570 -0.000001020 -0.000000733 26 6 -0.000000216 0.000000674 0.000000295 27 6 -0.000000557 0.000000264 -0.000000095 28 6 -0.000000663 0.000000446 0.000000034 29 6 -0.000000479 0.000001086 0.000000416 30 6 -0.000000134 0.000001422 0.000000757 31 6 -0.000000061 0.000001241 0.000000740 32 1 0.000001710 -0.000001844 -0.000000382 33 1 0.000001351 0.000000129 0.000000623 34 1 -0.000000311 -0.000000208 -0.000000282 35 1 -0.000000186 0.000001492 0.000000774 36 1 0.000000263 0.000000755 0.000000509 37 1 0.000000606 -0.000000335 0.000000038 38 1 0.000000541 -0.000001403 -0.000000604 39 1 -0.000000812 -0.000001914 -0.000001456 40 1 -0.000000774 -0.000000871 -0.000000799 41 1 -0.000000748 -0.000000189 -0.000000412 42 1 -0.000000594 0.000001173 0.000000425 43 1 0.000000039 0.000001846 0.000001102 44 1 0.000001033 0.000000688 0.000000836 45 1 0.000000933 0.000000100 0.000000463 46 1 -0.000001478 0.000000741 -0.000000171 47 1 -0.000001495 0.000001584 0.000000329 48 1 -0.000001364 0.000001422 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002729 RMS 0.000000893 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 0.000000623 RMS 0.000000092 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= -1.91D-10 DEPred=-1.98D-10 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00001 0.00100 0.00224 0.00297 Eigenvalues --- 0.00467 0.00582 0.00763 0.00865 0.01078 Eigenvalues --- 0.01214 0.01529 0.01650 0.01709 0.01855 Eigenvalues --- 0.01898 0.01966 0.02063 0.02108 0.02113 Eigenvalues --- 0.02140 0.02163 0.02199 0.02218 0.02235 Eigenvalues --- 0.02282 0.02355 0.02481 0.02540 0.02727 Eigenvalues --- 0.02916 0.03164 0.03578 0.03806 0.04283 Eigenvalues --- 0.04593 0.04913 0.04961 0.05164 0.05477 Eigenvalues --- 0.05631 0.05881 0.06220 0.06313 0.07163 Eigenvalues --- 0.07645 0.08562 0.08900 0.09986 0.10641 Eigenvalues --- 0.11589 0.12139 0.12897 0.13606 0.13734 Eigenvalues --- 0.14277 0.14791 0.15021 0.15240 0.15513 Eigenvalues --- 0.15672 0.15786 0.15861 0.15977 0.16268 Eigenvalues --- 0.17021 0.17282 0.17960 0.19028 0.19574 Eigenvalues --- 0.20808 0.21309 0.21365 0.21856 0.22093 Eigenvalues --- 0.22454 0.22539 0.22797 0.22999 0.24017 Eigenvalues --- 0.24439 0.24791 0.24974 0.26478 0.27209 Eigenvalues --- 0.28054 0.28330 0.28681 0.29278 0.30975 Eigenvalues --- 0.31566 0.32465 0.32779 0.33071 0.33506 Eigenvalues --- 0.34050 0.34360 0.34478 0.34720 0.35085 Eigenvalues --- 0.35135 0.35245 0.35512 0.35589 0.35668 Eigenvalues --- 0.35738 0.35868 0.36059 0.36220 0.36445 Eigenvalues --- 0.37117 0.37905 0.38845 0.39484 0.39767 Eigenvalues --- 0.41310 0.41975 0.42436 0.43115 0.44567 Eigenvalues --- 0.44747 0.45195 0.45909 0.47440 0.47591 Eigenvalues --- 0.48099 0.48932 0.49952 0.50299 0.51866 Eigenvalues --- 0.54049 0.54235 0.57433 0.59909 0.60855 Eigenvalues --- 0.68645 0.82776 1.19414 Eigenvalue 1 is 2.56D-13 Eigenvector: D67 D63 D65 D68 D64 1 0.22682 0.22043 0.21578 0.21193 0.20555 D53 D66 D49 D7 D5 1 -0.20247 0.20089 -0.19543 -0.18152 -0.17699 Eigenvalue 2 is 9.33D-06 Eigenvector: D76 D74 D75 D14 D17 1 0.27141 0.22810 0.22531 -0.20860 -0.18267 D73 D60 D93 D62 D54 1 0.18199 0.17840 -0.17828 0.16279 0.16064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-5.21702165D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43926 0.08647 0.22347 0.28977 -0.03898 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.100901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926216 6.673682 2 9 0 -2.014833 10.809376 2.836370 3 9 0 2.403537 9.481240 -0.007327 4 8 0 1.073320 8.394726 4.462037 5 7 0 1.118736 11.163808 5.087806 6 7 0 2.143230 10.900650 5.930165 7 7 0 2.713928 12.533174 4.472647 8 7 0 -0.509841 7.358272 6.485069 9 7 0 3.787398 4.284687 11.983413 10 6 0 3.070931 11.746319 5.522183 11 6 0 1.479665 12.132262 4.227397 12 6 0 -0.105594 10.394845 5.142203 13 6 0 -0.065298 9.168638 4.189074 14 6 0 -1.364280 8.316382 4.369061 15 6 0 -1.369627 7.100449 3.431402 16 6 0 -1.497274 7.857330 5.797619 17 6 0 -2.208358 7.236614 8.038618 18 6 0 -0.889752 7.008699 7.764412 19 6 0 2.997214 4.747656 11.271997 20 6 0 0.110851 6.432130 8.681613 21 6 0 -0.107481 6.402883 10.064224 22 6 0 0.833230 5.848465 10.917193 23 6 0 2.017887 5.320010 10.391901 24 6 0 2.251858 5.352258 9.013046 25 6 0 1.301862 5.905483 8.168707 26 6 0 0.057825 9.654019 2.747337 27 6 0 1.183250 9.331010 1.991448 28 6 0 1.306122 9.807530 0.696385 29 6 0 0.343026 10.607168 0.103592 30 6 0 -0.785391 10.935844 0.846449 31 6 0 -0.906454 10.458298 2.140040 32 1 0 4.037451 11.801934 6.002495 33 1 0 0.820474 12.508948 3.458575 34 1 0 0.916320 7.957430 5.317633 35 1 0 -2.220439 8.952049 4.132479 36 1 0 -2.756605 7.023037 8.943959 37 1 0 -1.010532 6.831377 10.484940 38 1 0 0.658949 5.831185 11.986848 39 1 0 3.171074 4.943642 8.609189 40 1 0 1.477162 5.927217 7.099631 41 1 0 1.959015 8.713479 2.423617 42 1 0 0.474319 10.962712 -0.911096 43 1 0 -1.570787 11.558139 0.434492 44 1 0 -0.944896 11.045768 4.894988 45 1 0 -0.214879 10.059230 6.173892 46 1 0 -0.487726 6.482548 3.612497 47 1 0 -2.263850 6.495552 3.598412 48 1 0 -1.362006 7.422318 2.387645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727361 5.419645 0.000000 4 O 4.651718 4.243821 4.788027 0.000000 5 N 5.467718 3.874770 5.517438 2.839272 0.000000 6 N 5.980940 5.183569 6.110344 3.095120 1.352187 7 N 7.656848 5.292453 5.429623 4.451793 2.190484 8 N 2.553375 5.242912 7.426034 2.770072 4.368835 9 N 9.349626 12.645388 13.141426 8.990536 10.099181 10 C 7.258060 5.827217 6.012610 4.043209 2.083043 11 C 6.608463 3.987042 5.080782 3.766875 1.344796 12 C 4.095296 3.022234 5.800696 2.419286 1.446806 13 C 4.035224 2.884877 4.878796 1.403531 2.488043 14 C 2.848384 2.997896 5.891189 2.440630 3.845751 15 C 3.718424 3.811363 5.632920 2.950483 5.044453 16 C 1.733991 4.213245 7.179889 2.946273 4.275528 17 C 1.718385 6.313910 9.541759 4.990248 5.932934 18 C 2.539956 6.324282 8.795404 4.084165 5.335089 19 C 8.192654 11.533641 12.246731 7.961033 9.107135 20 C 3.986522 7.605634 9.489528 4.752152 6.026612 21 C 4.705031 8.677387 10.826709 6.061867 6.995338 22 C 6.079272 9.900596 11.619297 6.943352 7.894057 23 C 6.761464 10.172611 11.207520 6.746064 7.943040 24 C 6.292609 9.280954 9.921624 5.599754 7.103914 25 C 4.975593 7.967587 8.991510 4.470790 6.097169 26 C 5.263412 2.374592 3.622208 2.357381 2.980401 27 C 6.428863 3.623147 2.346651 2.644338 3.598714 28 C 7.598823 4.075780 1.343873 4.028691 4.599911 29 C 7.840703 3.615033 2.350685 4.942091 5.074836 30 C 6.919830 2.342500 3.607502 4.794222 4.654758 31 C 5.596004 1.355226 4.064710 3.683681 3.645334 32 H 8.055197 6.902149 6.646297 4.771598 3.124541 33 H 6.773037 3.363726 4.866784 4.242368 2.133718 34 H 4.137095 4.783505 5.734894 0.973613 3.220971 35 H 2.847016 2.274167 6.228899 3.356794 4.117598 36 H 2.454658 7.224212 10.620516 6.052891 6.858147 37 H 4.432940 8.679500 11.347480 6.562154 7.241050 38 H 6.778569 10.754661 12.658069 7.960290 8.731841 39 H 7.115236 9.727584 9.768482 5.788732 7.436578 40 H 4.914437 7.362398 7.999881 3.634363 5.621192 41 H 6.572392 4.511609 2.587768 2.245265 3.715923 42 H 8.874976 4.501432 2.594888 5.985308 6.036765 43 H 7.357885 2.554768 4.505992 5.763645 5.389096 44 H 4.133568 2.332071 6.139418 3.359862 2.075979 45 H 3.537297 3.865437 6.737778 2.713021 2.044066 46 H 4.210332 4.653586 5.518576 2.610557 5.164441 47 H 3.469067 4.387686 6.610612 3.935659 5.954225 48 H 4.613157 3.478462 4.914709 3.343575 5.238673 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460398 6.420448 0.000000 9 N 9.116801 11.207207 7.625285 0.000000 10 C 1.319937 1.359456 5.744914 9.896301 0.000000 11 C 2.203771 1.320712 5.643244 11.272349 2.087475 12 C 2.435966 3.601452 3.344770 9.964516 3.472921 13 C 3.302857 4.373170 2.957472 9.972360 4.272886 14 C 4.627971 5.867184 2.474981 10.038561 5.724094 15 C 5.746783 6.875617 3.182858 10.375949 6.758256 16 C 4.746855 6.430652 1.302563 8.885696 6.005713 17 C 6.066882 8.062171 2.305054 7.760436 7.385173 18 C 5.264098 7.371706 1.379583 6.862649 6.569600 19 C 8.192911 10.340489 6.483011 1.159674 9.057984 20 C 5.627495 7.855835 2.463290 5.387986 6.854536 21 C 6.510457 8.763935 3.726259 4.831162 7.699659 22 C 7.218804 9.473887 4.871045 3.508466 8.300489 23 C 7.146072 9.356911 5.080084 2.595375 8.131451 24 C 6.348276 8.508484 4.247557 3.510082 7.330827 25 C 5.538110 7.718878 2.868361 4.832893 6.651996 26 C 4.004173 4.280317 4.423047 11.315677 4.599598 27 C 4.347278 4.330494 5.191425 11.492882 4.675805 28 C 5.411850 4.865306 6.542588 12.808417 5.491974 29 C 6.105393 5.330977 7.211516 13.891278 6.172541 30 C 5.867046 5.286398 6.683487 13.754282 6.114784 31 C 4.884802 4.780515 5.352266 12.531469 5.377498 32 H 2.098956 2.151014 6.376274 9.609522 1.080718 33 H 3.231882 2.148045 6.120365 12.211223 3.147164 34 H 3.247006 4.988269 1.937998 8.134172 4.363470 35 H 5.105911 6.106402 3.316769 10.932316 6.143112 36 H 6.937379 8.959965 3.347607 7.717565 8.244885 37 H 6.873949 9.084589 4.065375 5.634818 8.089744 38 H 8.036539 10.276323 5.828175 3.489823 9.088363 39 H 6.612078 8.655690 4.887888 3.492774 7.471014 40 H 5.152314 7.215907 2.524636 5.646806 6.236216 41 H 4.136851 4.399829 4.942392 10.693311 4.476113 42 H 7.042157 6.038782 8.286364 14.894324 6.981656 43 H 6.665481 5.967928 7.441369 14.662565 6.889525 44 H 3.260241 3.972120 4.039216 10.878998 4.124441 45 H 2.515566 4.194347 2.734778 9.116694 3.750672 46 H 5.640314 6.899313 3.003173 9.652953 6.634623 47 H 6.653143 7.873718 3.486205 10.574203 7.728605 48 H 6.077411 6.861583 4.185591 11.333131 6.940695 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342372 1.553597 0.000000 14 C 4.761201 2.549912 1.563998 0.000000 15 C 5.837056 3.921437 2.559833 1.535488 0.000000 16 C 5.440846 2.967377 2.521408 1.506384 2.487598 17 C 7.217638 4.773392 4.810864 3.917144 4.684917 18 C 6.661495 4.353949 4.257711 3.669280 4.360467 19 C 10.318030 8.893399 8.893360 8.911170 9.277924 20 C 7.362418 5.317648 5.263308 4.931989 5.495742 21 C 8.331468 6.337354 6.493733 6.138070 6.787778 22 C 9.200943 7.409553 7.556354 7.334691 7.902981 23 C 9.203129 7.604108 7.591223 7.529403 7.943159 24 C 8.334697 6.780022 6.573026 6.590074 6.879395 25 C 7.371453 5.594196 5.324921 5.230492 5.568380 26 C 3.217747 2.512153 1.526224 2.538039 3.004377 27 C 3.596435 3.566528 2.532745 3.629383 3.683212 28 C 4.231140 4.701402 3.806291 4.779448 4.687029 29 C 4.541325 5.062997 4.350547 5.133889 5.128799 30 C 4.241781 4.382728 3.848986 4.427809 4.661928 31 C 3.585077 3.107794 2.563066 3.125051 3.627299 32 H 3.130871 4.459240 5.201470 6.632938 7.612554 33 H 1.080515 2.856857 3.532122 4.814534 5.835164 34 H 4.351459 2.648788 1.924642 2.495951 3.085100 35 H 4.879911 2.752049 2.166736 1.092269 2.154950 36 H 8.142243 5.731519 5.869895 4.953888 5.684891 37 H 8.570724 6.485527 6.781902 6.303519 7.067797 38 H 10.029268 8.262002 8.512837 8.264401 8.883794 39 H 8.587038 7.243767 6.918244 7.065655 7.216596 40 H 6.837567 5.127996 4.621400 4.608461 4.789216 41 H 3.895059 3.805301 2.724308 3.871270 3.833713 42 H 5.364949 6.107471 5.433380 6.185755 6.097090 43 H 4.901123 5.065825 4.698201 5.102202 5.375215 44 H 2.739460 1.090524 2.189892 2.811056 4.229424 45 H 3.310255 1.090396 2.180604 2.759720 4.196317 46 H 6.013984 4.218067 2.779562 2.168797 1.091947 47 H 6.795736 4.716550 3.511111 2.172222 1.092441 48 H 5.800290 4.242886 2.824222 2.173791 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365964 0.000000 19 C 7.735587 6.614199 5.702980 0.000000 20 C 3.596482 2.537591 1.474753 4.228314 0.000000 21 C 4.717082 3.035106 2.503617 3.719896 1.400049 22 C 5.973008 4.411849 3.775558 2.453670 2.420809 23 C 6.316786 5.203120 4.267287 1.435702 2.792613 24 C 5.538082 4.939011 3.764651 2.454376 2.420719 25 C 4.155349 3.756391 2.486707 3.720913 1.399620 26 C 3.866606 6.243163 5.750362 10.265585 6.752704 27 C 4.883019 7.242774 6.558779 10.508387 7.369657 28 C 6.138803 8.536368 7.912795 11.845070 8.751335 29 C 6.585609 8.990819 8.553179 12.888439 9.542918 30 C 5.873509 8.211969 7.955600 12.700151 9.081656 31 C 4.526807 6.845979 6.597998 11.456121 7.748362 32 H 6.799636 7.999880 7.096251 8.866373 7.171516 33 H 5.699177 7.612366 7.191512 11.226104 8.044339 34 H 2.462893 4.205586 3.185705 7.077232 3.780433 35 H 2.119922 4.266238 4.328773 9.791504 5.699081 36 H 3.490189 1.079737 2.208320 6.610866 2.939439 37 H 4.822912 2.753815 2.728975 4.585126 2.160761 38 H 6.860110 5.077912 4.649083 2.674422 3.403840 39 H 6.179642 5.875505 4.633402 2.675665 3.403793 40 H 3.777280 4.022347 2.685855 4.594623 2.150444 41 H 4.905386 7.146773 6.288548 9.751894 6.912509 42 H 7.650976 10.058725 9.631165 13.907540 10.615005 43 H 6.516480 8.769539 8.653839 13.590468 9.854891 44 H 3.359464 5.097883 4.953238 9.791460 6.061253 45 H 2.575749 3.926618 3.505845 8.032499 4.421608 46 H 2.771997 4.808298 4.204385 8.592007 5.104583 47 H 2.697886 4.501964 4.416675 9.466670 5.610896 48 H 3.440270 5.717018 5.413292 10.251260 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407732 1.399504 0.000000 24 C 2.788417 2.425800 1.398937 0.000000 25 C 2.413843 2.788736 2.407917 1.386167 0.000000 26 C 8.008373 9.045996 9.003602 7.910628 6.707488 27 C 8.683872 9.587469 9.346249 8.140960 7.064477 28 C 10.067090 10.970996 10.707357 9.482126 8.429803 29 C 10.820959 11.824530 11.687964 10.518369 9.384630 30 C 10.294400 11.398300 11.424169 10.348653 9.125602 31 C 8.937418 10.065559 10.151207 9.126050 7.870807 32 H 7.926402 8.358533 8.084606 7.338261 6.851573 33 H 9.043214 9.999659 10.059107 9.171653 8.125443 34 H 5.098520 5.984121 5.823885 4.714515 3.533801 35 H 6.793264 8.061605 8.386625 7.535242 6.162735 36 H 2.942353 4.261477 5.271870 5.280244 4.280315 37 H 1.084486 2.133639 3.385883 3.872655 3.401379 38 H 2.147262 1.083897 2.156819 3.407379 3.872603 39 H 3.872393 3.407507 2.156283 1.083986 2.147817 40 H 3.395020 3.872290 3.391184 2.142869 1.083571 41 H 8.245492 9.034187 8.660985 7.402982 6.428277 42 H 11.899083 12.891578 12.727154 11.537999 10.426083 43 H 11.020420 12.176481 12.285879 11.256871 10.001135 44 H 6.998475 8.151113 8.472216 7.719695 6.495205 45 H 5.339952 6.428684 6.725850 6.025046 4.851124 46 H 6.463413 7.450206 7.320513 6.160259 4.928962 47 H 6.816542 7.973405 8.115829 7.142619 5.826669 48 H 7.844931 8.947026 8.939323 7.825669 6.543520 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824751 2.428694 1.385055 0.000000 30 C 2.442839 2.786048 2.381185 1.390393 0.000000 31 C 1.394815 2.379017 2.720870 2.393843 1.384227 32 H 5.571985 5.508215 6.292266 7.062103 7.112997 33 H 3.039426 3.518999 3.893996 3.885954 3.446253 34 H 3.197163 3.608529 4.993071 5.876734 5.635447 35 H 2.757148 4.038901 4.997522 5.053979 4.097901 36 H 7.296657 8.317849 9.606333 10.030244 9.206814 37 H 8.305372 9.121418 10.490004 11.129290 10.478447 38 H 10.017183 10.603381 11.987690 12.810994 12.339049 39 H 8.138874 8.185043 9.473538 10.602761 10.574508 40 H 5.903053 6.145383 7.489169 8.493101 8.325129 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162535 43 H 3.409883 3.868971 3.377843 2.162527 1.083423 44 H 2.748603 3.987474 4.922254 4.980822 4.053171 45 H 3.461191 4.469666 5.690333 6.120460 5.429142 46 H 3.332320 3.678818 4.772537 5.478599 5.250855 47 H 4.011286 4.743907 5.668832 5.992908 5.429119 48 H 2.669417 3.205996 3.958347 4.274026 3.879773 31 32 33 34 35 31 C 0.000000 32 H 6.416082 0.000000 33 H 2.987637 4.161771 0.000000 34 H 4.435532 4.999070 4.917479 0.000000 35 H 2.822261 7.126008 4.727877 3.497587 0.000000 36 H 7.843303 8.811882 8.542842 5.245351 5.211421 37 H 9.099602 8.383369 9.217223 5.628660 6.805505 38 H 10.991828 9.103658 10.832822 7.004682 8.928705 39 H 9.428019 7.387938 9.449232 5.000117 8.073206 40 H 7.128104 6.501622 7.550345 2.758953 5.623687 41 H 3.366856 5.163993 4.095485 3.167673 4.521610 42 H 3.386797 7.822912 4.648085 6.929946 6.061529 43 H 2.135388 7.906606 3.970799 6.557124 4.570433 44 H 2.817151 5.159664 2.705680 3.630508 2.567507 45 H 4.112115 4.598772 3.800791 2.535815 3.068467 46 H 4.260288 7.381408 6.168676 2.655958 3.061227 47 H 4.435395 8.581590 6.759699 3.899525 2.514257 48 H 3.079937 7.835963 5.637722 3.749927 2.474152 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727123 2.458307 0.000000 39 H 6.290734 4.956593 4.301986 0.000000 40 H 4.746278 4.297260 4.956166 2.472958 0.000000 41 H 8.222502 8.794627 10.072397 7.344526 5.464481 42 H 11.094234 12.212385 13.882493 11.581775 9.514918 43 H 9.715161 11.120597 13.085359 11.535271 9.242367 44 H 5.988224 7.000926 8.947551 8.244540 6.076708 45 H 4.832402 5.444009 7.240883 6.600348 4.559992 46 H 5.819315 6.901121 8.477551 6.381377 4.040950 47 H 5.394064 7.007700 8.907861 7.553456 5.155261 48 H 6.714878 8.126435 9.937840 8.087042 5.700791 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469894 5.977599 4.533243 0.000000 45 H 4.538880 7.175537 6.084893 1.772506 0.000000 46 H 3.518100 6.438967 6.085586 4.762013 4.407703 47 H 4.912426 6.912940 6.010034 4.911743 4.850895 48 H 3.563365 5.175729 4.578582 4.426076 4.754458 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415895644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991359744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000012 -0.000004 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3211 2713. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000134 0.000001736 0.000000640 2 9 0.000000080 0.000001682 0.000001027 3 9 -0.000001610 0.000000073 -0.000000091 4 8 -0.000001672 0.000000171 -0.000000047 5 7 0.000001127 -0.000000185 0.000000045 6 7 0.000001658 -0.000001916 0.000000018 7 7 -0.000000011 -0.000001925 -0.000000600 8 7 0.000001003 0.000000275 0.000000850 9 7 0.000000796 -0.000003670 -0.000001291 10 6 0.000001688 -0.000000875 0.000000576 11 6 0.000001911 0.000001042 0.000000140 12 6 0.000000962 0.000001355 -0.000000323 13 6 0.000000570 -0.000000419 0.000000110 14 6 -0.000000800 0.000000914 0.000000321 15 6 -0.000000933 0.000001593 0.000000420 16 6 -0.000001297 0.000000559 -0.000000951 17 6 0.000000788 0.000000575 0.000000130 18 6 -0.000000551 -0.000000430 0.000000845 19 6 -0.000001703 -0.000000975 -0.000003137 20 6 0.000000155 -0.000000347 -0.000000288 21 6 0.000000135 -0.000000500 -0.000001054 22 6 0.000001009 -0.000001539 -0.000000873 23 6 0.000000188 -0.000002490 -0.000000047 24 6 -0.000000310 -0.000001813 -0.000000302 25 6 -0.000001214 -0.000000669 -0.000000329 26 6 -0.000000787 0.000000853 0.000000627 27 6 -0.000001083 0.000000216 0.000000722 28 6 0.000001183 0.000000210 -0.000000749 29 6 -0.000000949 0.000001125 0.000000599 30 6 -0.000000812 0.000001382 0.000001578 31 6 0.000000934 0.000000828 0.000000644 32 1 0.000001771 -0.000001894 -0.000000272 33 1 0.000001505 -0.000000061 0.000001108 34 1 0.000000166 0.000000310 -0.000001030 35 1 -0.000000092 0.000001434 0.000000596 36 1 0.000000308 0.000000758 0.000000626 37 1 0.000000577 -0.000000208 -0.000000183 38 1 0.000000587 -0.000001464 -0.000000655 39 1 -0.000001091 -0.000001886 -0.000001290 40 1 -0.000000935 -0.000000826 -0.000001021 41 1 -0.000000644 -0.000000200 -0.000000459 42 1 -0.000000499 0.000001111 0.000000109 43 1 0.000000049 0.000001763 0.000001097 44 1 0.000001011 0.000000621 0.000000688 45 1 0.000001236 -0.000000256 0.000000856 46 1 -0.000001377 0.000000744 -0.000000175 47 1 -0.000001561 0.000001595 0.000000447 48 1 -0.000001335 0.000001623 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003670 RMS 0.000001057 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 0.000001427 RMS 0.000000363 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= -9.82D-11 DEPred=-1.10D-11 R= 8.92D+00 Trust test= 8.92D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00008 0.00261 0.00391 0.00455 Eigenvalues --- 0.00768 0.00777 0.00941 0.01076 0.01195 Eigenvalues --- 0.01343 0.01496 0.01680 0.01723 0.01861 Eigenvalues --- 0.01912 0.01944 0.02011 0.02108 0.02129 Eigenvalues --- 0.02171 0.02205 0.02220 0.02239 0.02283 Eigenvalues --- 0.02336 0.02347 0.02440 0.02528 0.02667 Eigenvalues --- 0.02853 0.03201 0.03791 0.04019 0.04214 Eigenvalues --- 0.04478 0.04699 0.04846 0.05136 0.05260 Eigenvalues --- 0.05376 0.05608 0.05716 0.06204 0.06426 Eigenvalues --- 0.06702 0.07490 0.07936 0.09035 0.10422 Eigenvalues --- 0.11655 0.12207 0.12781 0.13326 0.14127 Eigenvalues --- 0.14304 0.14511 0.15289 0.15305 0.15489 Eigenvalues --- 0.15594 0.15696 0.15790 0.15927 0.16230 Eigenvalues --- 0.16804 0.17286 0.17608 0.18607 0.19386 Eigenvalues --- 0.19563 0.21125 0.21308 0.21781 0.22253 Eigenvalues --- 0.22279 0.22848 0.22969 0.23426 0.23499 Eigenvalues --- 0.24428 0.24604 0.24958 0.25399 0.26472 Eigenvalues --- 0.27187 0.27990 0.28966 0.29461 0.29815 Eigenvalues --- 0.30836 0.31507 0.32473 0.32844 0.33235 Eigenvalues --- 0.33829 0.34154 0.34276 0.34543 0.34724 Eigenvalues --- 0.35063 0.35263 0.35395 0.35470 0.35512 Eigenvalues --- 0.35543 0.35646 0.35940 0.36101 0.36439 Eigenvalues --- 0.36957 0.37127 0.38071 0.38633 0.39275 Eigenvalues --- 0.40518 0.40631 0.41374 0.42060 0.42291 Eigenvalues --- 0.43873 0.44128 0.44785 0.44952 0.46455 Eigenvalues --- 0.47213 0.47894 0.48287 0.48802 0.49619 Eigenvalues --- 0.50413 0.50476 0.52102 0.53178 0.57004 Eigenvalues --- 0.59991 0.63156 1.19212 Eigenvalue 1 is 1.74D-12 Eigenvector: D36 D37 D38 D93 D94 1 -0.25545 -0.24794 -0.23076 -0.22764 -0.18665 D89 D33 D34 D53 D91 1 0.17904 -0.17604 -0.16852 -0.16551 0.16360 Eigenvalue 2 is 7.95D-05 Eigenvector: D18 A85 D54 D60 D57 1 0.23327 -0.23182 0.20160 0.20051 0.20017 D56 D62 D59 D55 D61 1 0.19927 0.19818 0.19785 0.18314 0.18205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-6.50917091D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03593 0.23257 0.08298 0.51410 0.13442 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00001 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90166 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00000 0.00001 0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89765 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 -0.00001 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 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-1.10041 0.00000 0.00001 -0.00001 0.00000 -1.10041 D33 3.06948 0.00000 0.00001 0.00000 0.00001 3.06948 D34 -1.09076 0.00000 0.00001 0.00000 0.00000 -1.09075 D35 1.02539 0.00000 0.00001 0.00000 0.00001 1.02539 D36 -1.11840 0.00000 0.00001 0.00001 0.00001 -1.11839 D37 1.00455 0.00000 0.00001 0.00000 0.00001 1.00456 D38 3.12070 0.00000 0.00001 0.00000 0.00001 3.12071 D39 -1.03818 0.00000 0.00000 0.00002 0.00001 -1.03817 D40 1.09355 0.00000 0.00000 0.00002 0.00001 1.09356 D41 -3.12668 0.00000 0.00000 0.00002 0.00001 -3.12667 D42 3.13101 0.00000 -0.00001 0.00002 0.00001 3.13101 D43 -1.02045 0.00000 -0.00001 0.00002 0.00001 -1.02044 D44 1.04250 0.00000 0.00000 0.00002 0.00001 1.04252 D45 1.02666 0.00000 -0.00001 0.00001 0.00001 1.02667 D46 -3.12479 0.00000 -0.00001 0.00001 0.00001 -3.12478 D47 -1.06184 0.00000 0.00000 0.00001 0.00001 -1.06183 D48 -0.03073 0.00000 0.00000 -0.00001 -0.00002 -0.03074 D49 -3.13924 0.00000 -0.00001 0.00000 0.00000 -3.13924 D50 2.04196 0.00000 -0.00001 -0.00001 -0.00001 2.04195 D51 -1.06655 0.00000 -0.00001 0.00001 0.00000 -1.06655 D52 -2.13224 0.00000 0.00000 -0.00001 -0.00001 -2.13225 D53 1.04243 0.00000 -0.00001 0.00001 0.00000 1.04244 D54 1.00526 0.00000 -0.00001 -0.00001 -0.00002 1.00524 D55 3.10226 0.00000 -0.00001 -0.00001 -0.00002 3.10224 D56 -1.08951 0.00000 -0.00001 -0.00001 -0.00002 -1.08954 D57 -1.13325 0.00000 -0.00001 -0.00001 -0.00002 -1.13327 D58 0.96375 0.00000 -0.00001 -0.00001 -0.00002 0.96373 D59 3.05516 0.00000 -0.00001 -0.00001 -0.00002 3.05514 D60 3.08316 0.00000 -0.00001 -0.00001 -0.00003 3.08314 D61 -1.10303 0.00000 -0.00001 -0.00001 -0.00002 -1.10305 D62 0.98838 0.00000 -0.00001 -0.00001 -0.00002 0.98836 D63 2.36831 0.00000 0.00000 0.00001 0.00001 2.36832 D64 -0.78807 0.00000 0.00000 0.00001 0.00001 -0.78806 D65 -1.76648 0.00000 0.00000 0.00001 0.00000 -1.76648 D66 1.36033 0.00000 0.00000 0.00001 0.00000 1.36033 D67 0.30832 0.00000 0.00000 0.00001 0.00001 0.30832 D68 -2.84806 0.00000 0.00000 0.00001 0.00001 -2.84805 D69 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83220 0.00000 -0.00001 0.00000 -0.00001 2.83219 D74 -0.30759 0.00000 -0.00001 -0.00001 -0.00002 -0.30761 D75 -0.32105 0.00000 -0.00001 -0.00001 -0.00002 -0.32106 D76 2.82234 0.00000 -0.00001 -0.00001 -0.00003 2.82232 D77 3.13161 0.00000 0.00000 0.00000 -0.00001 3.13160 D78 -0.02914 0.00000 0.00000 -0.00001 -0.00001 -0.02915 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00001 0.00001 -3.13523 D82 0.00038 0.00000 0.00000 0.00000 0.00001 0.00039 D83 0.00811 0.00000 0.00000 0.00001 0.00001 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13905 0.00000 0.00000 -0.00001 0.00000 3.13904 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13872 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00693 0.00000 0.00000 -0.00001 -0.00001 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00002 0.00002 3.14088 D94 0.00208 0.00000 0.00000 0.00002 0.00002 0.00210 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 -0.00001 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00001 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00001 0.02627 D103 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00142 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10758 0.00000 0.00000 0.00000 0.00000 3.10758 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13968 0.00000 0.00000 0.00001 0.00001 3.13970 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00001 0.00001 0.00462 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 -0.00001 -3.14071 D114 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D115 -0.00102 0.00000 0.00000 0.00001 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00001 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 -0.00001 -0.00001 3.13197 D122 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.852044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992099 7.926203 6.673672 2 9 0 -2.014834 10.809375 2.836378 3 9 0 2.403538 9.481256 -0.007326 4 8 0 1.073317 8.394724 4.462023 5 7 0 1.118739 11.163806 5.087803 6 7 0 2.143239 10.900634 5.930149 7 7 0 2.713927 12.533178 4.472648 8 7 0 -0.509838 7.358285 6.485076 9 7 0 3.787406 4.284675 11.983399 10 6 0 3.070938 11.746307 5.522174 11 6 0 1.479664 12.132270 4.227401 12 6 0 -0.105593 10.394843 5.142201 13 6 0 -0.065298 9.168638 4.189069 14 6 0 -1.364277 8.316379 4.369058 15 6 0 -1.369613 7.100442 3.431402 16 6 0 -1.497273 7.857332 5.797616 17 6 0 -2.208362 7.236604 8.038611 18 6 0 -0.889754 7.008705 7.764415 19 6 0 2.997217 4.747659 11.271997 20 6 0 0.110848 6.432142 8.681619 21 6 0 -0.107481 6.402900 10.064230 22 6 0 0.833227 5.848476 10.917202 23 6 0 2.017878 5.320004 10.391912 24 6 0 2.251844 5.352246 9.013055 25 6 0 1.301853 5.905483 8.168715 26 6 0 0.057820 9.654019 2.747335 27 6 0 1.183250 9.331023 1.991449 28 6 0 1.306125 9.807546 0.696386 29 6 0 0.343020 10.607174 0.103593 30 6 0 -0.785401 10.935843 0.846452 31 6 0 -0.906458 10.458298 2.140042 32 1 0 4.037465 11.801910 6.002473 33 1 0 0.820466 12.508965 3.458591 34 1 0 0.916335 7.957433 5.317623 35 1 0 -2.220438 8.952041 4.132469 36 1 0 -2.756612 7.023018 8.943948 37 1 0 -1.010528 6.831404 10.484944 38 1 0 0.658950 5.831205 11.986857 39 1 0 3.171052 4.943617 8.609197 40 1 0 1.477149 5.927211 7.099638 41 1 0 1.959019 8.713497 2.423618 42 1 0 0.474308 10.962717 -0.911096 43 1 0 -1.570801 11.558131 0.434495 44 1 0 -0.944896 11.045768 4.895000 45 1 0 -0.214864 10.059223 6.173890 46 1 0 -0.487696 6.482559 3.612485 47 1 0 -2.263822 6.495527 3.598423 48 1 0 -1.362012 7.422311 2.387645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898220 0.000000 3 F 8.727361 5.419647 0.000000 4 O 4.651722 4.243812 4.788019 0.000000 5 N 5.467728 3.874766 5.517429 2.839275 0.000000 6 N 5.980950 5.183562 6.110320 3.095112 1.352186 7 N 7.656857 5.292452 5.429617 4.451799 2.190483 8 N 2.553375 5.242903 7.426039 2.770077 4.368824 9 N 9.349632 12.645383 13.141425 8.990544 10.099183 10 C 7.258069 5.827213 6.012591 4.043207 2.083042 11 C 6.608472 3.987043 5.080781 3.766884 1.344797 12 C 4.095303 3.022228 5.800691 2.419287 1.446808 13 C 4.035227 2.884871 4.878793 1.403528 2.488044 14 C 2.848384 2.997893 5.891189 2.440624 3.845751 15 C 3.718422 3.811371 5.632921 2.950466 5.044451 16 C 1.733991 4.213236 7.179890 2.946274 4.275527 17 C 1.718385 6.313903 9.541761 4.990255 5.932941 18 C 2.539956 6.324274 8.795411 4.084175 5.335088 19 C 8.192658 11.533635 12.246736 7.961044 9.107134 20 C 3.986521 7.605626 9.489536 4.752164 6.026608 21 C 4.705036 8.677377 10.826715 6.061879 6.995333 22 C 6.079278 9.900591 11.619307 6.943368 7.894058 23 C 6.761468 10.172613 11.207538 6.746086 7.943050 24 C 6.292607 9.280956 9.921644 5.599776 7.103926 25 C 4.975589 7.967583 8.991524 4.470807 6.097172 26 C 5.263409 2.374589 3.622210 2.357374 2.980402 27 C 6.428863 3.623144 2.346652 2.644329 3.598703 28 C 7.598825 4.075782 1.343872 4.028683 4.599901 29 C 7.840699 3.615034 2.350687 4.942082 5.074832 30 C 6.919822 2.342499 3.607506 4.794212 4.654758 31 C 5.595999 1.355225 4.064712 3.683673 3.645334 32 H 8.055208 6.902145 6.646265 4.771591 3.124541 33 H 6.773042 3.363730 4.866798 4.242380 2.133717 34 H 4.137113 4.783503 5.734884 0.973611 3.220965 35 H 2.847020 2.274163 6.228895 3.356789 4.117605 36 H 2.454658 7.224205 10.620517 6.052898 6.858157 37 H 4.432945 8.679484 11.347480 6.562161 7.241038 38 H 6.778577 10.754653 12.658076 7.960305 8.731838 39 H 7.115231 9.727588 9.768507 5.788755 7.436596 40 H 4.914427 7.362395 7.999899 3.634379 5.621198 41 H 6.572394 4.511606 2.587768 2.245257 3.715907 42 H 8.874971 4.501434 2.594891 5.985300 6.036764 43 H 7.357875 2.554769 4.505995 5.763635 5.389100 44 H 4.133570 2.332075 6.139424 3.359865 2.075981 45 H 3.537314 3.865437 6.737768 2.713017 2.044062 46 H 4.210346 4.653583 5.518556 2.610527 5.164424 47 H 3.469060 4.387709 6.610617 3.935638 5.954225 48 H 4.613147 3.478468 4.914724 3.343570 5.238680 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460381 6.420439 0.000000 9 N 9.116800 11.207210 7.625283 0.000000 10 C 1.319936 1.359458 5.744900 9.896298 0.000000 11 C 2.203772 1.320711 5.643238 11.272352 2.087476 12 C 2.435966 3.601453 3.344759 9.964516 3.472921 13 C 3.302849 4.373172 2.957472 9.972362 4.272882 14 C 4.627964 5.867186 2.474983 10.038559 5.724091 15 C 5.746766 6.875616 3.182863 10.375936 6.758245 16 C 4.746850 6.430652 1.302566 8.885698 6.005710 17 C 6.066891 8.062178 2.305052 7.760443 7.385180 18 C 5.264095 7.371706 1.379584 6.862652 6.569597 19 C 8.192907 10.340489 6.483010 1.159675 9.057979 20 C 5.627488 7.855832 2.463289 5.387991 6.854530 21 C 6.510452 8.763929 3.726258 4.831173 7.699651 22 C 7.218804 9.473887 4.871046 3.508479 8.300487 23 C 7.146081 9.356925 5.080089 2.595374 8.131461 24 C 6.348284 8.508501 4.247559 3.510072 7.330838 25 C 5.538108 7.718886 2.868361 4.832889 6.651997 26 C 4.004164 4.280323 4.423046 11.315677 4.599595 27 C 4.347254 4.330486 5.191428 11.492882 4.675786 28 C 5.411827 4.865298 6.542593 12.808417 5.491956 29 C 6.105380 5.330978 7.211516 13.891277 6.172534 30 C 5.867039 5.286404 6.683482 13.754279 6.114783 31 C 4.884795 4.780519 5.352262 12.531467 5.377496 32 H 2.098957 2.151016 6.376258 9.609518 1.080719 33 H 3.231882 2.148044 6.120361 12.211226 3.147165 34 H 3.246986 4.988262 1.938013 8.134173 4.363453 35 H 5.105913 6.106408 3.316771 10.932319 6.143115 36 H 6.937393 8.959976 3.347603 7.717575 8.244897 37 H 6.873939 9.084574 4.065371 5.634836 8.089730 38 H 8.036537 10.276318 5.828176 3.489844 9.088358 39 H 6.612091 8.655717 4.887889 3.492755 7.471033 40 H 5.152312 7.215919 2.524634 5.646799 6.236220 41 H 4.136818 4.399814 4.942397 10.693310 4.476086 42 H 7.042146 6.038786 8.286364 14.894324 6.981652 43 H 6.665480 5.967939 7.441363 14.662563 6.889531 44 H 3.260242 3.972122 4.039202 10.878992 4.124443 45 H 2.515558 4.194341 2.734760 9.116686 3.750664 46 H 5.640282 6.899294 3.003192 9.652947 6.634594 47 H 6.653127 7.873720 3.486197 10.574169 7.728594 48 H 6.077405 6.861594 4.185599 11.333127 6.940696 11 12 13 14 15 11 C 0.000000 12 C 2.523598 0.000000 13 C 3.342378 1.553597 0.000000 14 C 4.761206 2.549912 1.563997 0.000000 15 C 5.837061 3.921435 2.559830 1.535490 0.000000 16 C 5.440848 2.967374 2.521408 1.506383 2.487598 17 C 7.217645 4.773395 4.810868 3.917144 4.684913 18 C 6.661495 4.353946 4.257715 3.669282 4.360468 19 C 10.318031 8.893397 8.893364 8.911171 9.277916 20 C 7.362416 5.317643 5.263311 4.931990 5.495741 21 C 8.331464 6.337349 6.493736 6.138072 6.787780 22 C 9.200944 7.409553 7.556361 7.334696 7.902982 23 C 9.203142 7.604116 7.591236 7.529409 7.943157 24 C 8.334715 6.780030 6.573039 6.590078 6.879389 25 C 7.371461 5.594197 5.324928 5.230493 5.568374 26 C 3.217757 2.512152 1.526221 2.538036 3.004375 27 C 3.596432 3.566520 2.532741 3.629383 3.683214 28 C 4.231137 4.701397 3.806290 4.779450 4.687035 29 C 4.541329 5.062994 4.350543 5.133886 5.128800 30 C 4.241789 4.382725 3.848980 4.427803 4.661927 31 C 3.585084 3.107792 2.563062 3.125048 3.627302 32 H 3.130872 4.459241 5.201463 6.632932 7.612535 33 H 1.080514 2.856858 3.532133 4.814543 5.835178 34 H 4.351458 2.648788 1.924644 2.495959 3.085096 35 H 4.879920 2.752055 2.166736 1.092269 2.154951 36 H 8.142253 5.731525 5.869899 4.953887 5.684885 37 H 8.570710 6.485515 6.781899 6.303519 7.067798 38 H 10.029264 8.261999 8.512842 8.264405 8.883796 39 H 8.587063 7.243779 6.918258 7.065657 7.216585 40 H 6.837580 5.127998 4.621407 4.608459 4.789205 41 H 3.895051 3.805291 2.724304 3.871271 3.833714 42 H 5.364956 6.107469 5.433377 6.185752 6.097090 43 H 4.901134 5.065824 4.698196 5.102195 5.375213 44 H 2.739464 1.090524 2.189897 2.811060 4.229432 45 H 3.310252 1.090396 2.180602 2.759724 4.196316 46 H 6.013972 4.218057 2.779549 2.168800 1.091947 47 H 6.795746 4.716553 3.511109 2.172225 1.092442 48 H 5.800305 4.242890 2.824226 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226554 1.365961 0.000000 19 C 7.735590 6.614203 5.702982 0.000000 20 C 3.596483 2.537589 1.474752 4.228317 0.000000 21 C 4.717085 3.035111 2.503618 3.719902 1.400049 22 C 5.973014 4.411854 3.775562 2.453676 2.420812 23 C 6.316793 5.203123 4.267292 1.435699 2.792618 24 C 5.538084 4.939006 3.764651 2.454369 2.420720 25 C 4.155349 3.756384 2.486704 3.720911 1.399618 26 C 3.866602 6.243163 5.750363 10.265588 6.752705 27 C 4.883019 7.242775 6.558784 10.508391 7.369663 28 C 6.138805 8.536371 7.912802 11.845075 8.751342 29 C 6.585606 8.990817 8.553180 12.888441 9.542920 30 C 5.873501 8.211963 7.955596 12.700150 9.081653 31 C 4.526802 6.845976 6.597995 11.456120 7.748359 32 H 6.799632 7.999890 7.096248 8.866367 7.171510 33 H 5.699179 7.612370 7.191511 11.226105 8.044337 34 H 2.462908 4.205604 3.185724 7.077237 3.780448 35 H 2.119922 4.266242 4.328777 9.791507 5.699084 36 H 3.490188 1.079736 2.208316 6.610871 2.939435 37 H 4.822913 2.753822 2.728974 4.585135 2.160758 38 H 6.860116 5.077920 4.649086 2.674432 3.403842 39 H 6.179642 5.875496 4.633400 2.675654 3.403791 40 H 3.777276 4.022334 2.685850 4.594619 2.150441 41 H 4.905388 7.146777 6.288556 9.751899 6.912517 42 H 7.650972 10.058723 9.631167 13.907544 10.615008 43 H 6.516471 8.769530 8.653833 13.590466 9.854885 44 H 3.359459 5.097879 4.953227 9.791452 6.061240 45 H 2.575749 3.926627 3.505839 8.032488 4.421596 46 H 2.772010 4.808312 4.204403 8.592009 5.104597 47 H 2.697880 4.501948 4.416662 9.466642 5.610878 48 H 3.440267 5.717011 5.413294 10.251261 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407735 1.399503 0.000000 24 C 2.788414 2.425797 1.398937 0.000000 25 C 2.413840 2.788735 2.407921 1.386169 0.000000 26 C 8.008374 9.046002 9.003614 7.910641 6.707496 27 C 8.683875 9.587477 9.346264 8.140977 7.064489 28 C 10.067095 10.971005 10.707373 9.482145 8.429817 29 C 10.820959 11.824536 11.687977 10.518383 9.384639 30 C 10.294396 11.398301 11.424177 10.348662 9.125606 31 C 8.937415 10.065560 10.151215 9.126059 7.870810 32 H 7.926397 8.358533 8.084616 7.338271 6.851571 33 H 9.043207 9.999658 10.059120 9.171671 8.125452 34 H 5.098535 5.984137 5.823902 4.714531 3.533815 35 H 6.793269 8.061613 8.386635 7.535247 6.162737 36 H 2.942358 4.261482 5.271870 5.280235 4.280304 37 H 1.084486 2.133642 3.385887 3.872652 3.401375 38 H 2.147264 1.083897 2.156818 3.407376 3.872602 39 H 3.872390 3.407504 2.156281 1.083985 2.147817 40 H 3.395017 3.872290 3.391188 2.142872 1.083571 41 H 8.245498 9.034197 8.661002 7.403002 6.428293 42 H 11.899085 12.891584 12.727168 11.538016 10.426093 43 H 11.020414 12.176480 12.285886 11.256879 10.001136 44 H 6.998459 8.151103 8.472216 7.719697 6.495200 45 H 5.339942 6.428678 6.725849 6.025043 4.851114 46 H 6.463430 7.450221 7.320523 6.160263 4.928968 47 H 6.816527 7.973388 8.115805 7.142588 5.826642 48 H 7.844935 8.947032 8.939331 7.825675 6.543525 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405874 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442836 2.786046 2.381188 1.390394 0.000000 31 C 1.394812 2.379014 2.720872 2.393843 1.384225 32 H 5.571977 5.508188 6.292238 7.062089 7.112992 33 H 3.039445 3.519010 3.894008 3.885971 3.446272 34 H 3.197160 3.608521 4.993064 5.876727 5.635441 35 H 2.757141 4.038896 4.997519 5.053970 4.097890 36 H 7.296657 8.317850 9.606336 10.030242 9.206807 37 H 8.305367 9.121415 10.490003 11.129284 10.478436 38 H 10.017187 10.603386 11.987696 12.810997 12.339047 39 H 8.138890 8.185064 9.473560 10.602780 10.574521 40 H 5.903062 6.145397 7.489185 8.493112 8.325134 41 H 2.145678 1.081631 2.146286 3.402937 3.867572 42 H 3.907720 3.404379 2.147170 1.083164 2.162537 43 H 3.409880 3.868968 3.377845 2.162528 1.083423 44 H 2.748613 3.987476 4.922261 4.980831 4.053179 45 H 3.461189 4.469655 5.690325 6.120457 5.429141 46 H 3.332302 3.678800 4.772523 5.478582 5.250839 47 H 4.011290 4.743913 5.668846 5.992921 5.429132 48 H 2.669423 3.206012 3.958366 4.274035 3.879776 31 32 33 34 35 31 C 0.000000 32 H 6.416076 0.000000 33 H 2.987653 4.161772 0.000000 34 H 4.435530 4.999047 4.917483 0.000000 35 H 2.822254 7.126010 4.727887 3.497597 0.000000 36 H 7.843299 8.811898 8.542847 5.245369 5.211424 37 H 9.099592 8.383359 9.217205 5.628672 6.805507 38 H 10.991827 9.103655 10.832815 7.004696 8.928712 39 H 9.428031 7.387955 9.449259 5.000129 8.073210 40 H 7.128108 6.501621 7.550360 2.758966 5.623686 41 H 3.366854 5.163955 4.095491 3.167663 4.521608 42 H 3.386798 7.822900 4.648104 6.929940 6.061520 43 H 2.135387 7.906609 3.970819 6.557120 4.570421 44 H 2.817160 5.159667 2.705683 3.630511 2.567519 45 H 4.112115 4.598765 3.800789 2.535809 3.068482 46 H 4.260276 7.381370 6.168674 2.655947 3.061228 47 H 4.435410 8.581571 6.759720 3.899515 2.514268 48 H 3.079944 7.835957 5.637746 3.749933 2.474142 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727132 2.458312 0.000000 39 H 6.290720 4.956589 4.301983 0.000000 40 H 4.746262 4.297255 4.956165 2.472960 0.000000 41 H 8.222505 8.794627 10.072404 7.344549 5.464499 42 H 11.094231 12.212380 13.882497 11.581796 9.514930 43 H 9.715152 11.120584 13.085356 11.535282 9.242370 44 H 5.988222 7.000903 8.947537 8.244546 6.076706 45 H 4.832415 5.443995 7.240875 6.600347 4.559983 46 H 5.819327 6.901140 8.477568 6.381372 4.040948 47 H 5.394045 7.007690 8.907847 7.553419 5.155226 48 H 6.714868 8.126436 9.937846 8.087046 5.700793 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950574 2.519445 0.000000 44 H 4.469893 5.977608 4.533253 0.000000 45 H 4.538864 7.175535 6.084895 1.772506 0.000000 46 H 3.518083 6.438949 6.085571 4.762012 4.407693 47 H 4.912428 6.912952 6.010048 4.911758 4.850895 48 H 3.563384 5.175736 4.578580 4.426088 4.754462 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418525785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993989973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000000328 0.000001339 0.000000748 2 9 -0.000000519 0.000001630 0.000000866 3 9 -0.000001251 0.000000607 -0.000000017 4 8 0.000001279 0.000000388 -0.000000762 5 7 -0.000000018 -0.000000945 -0.000000964 6 7 0.000001104 -0.000001397 0.000000784 7 7 0.000001514 -0.000002592 0.000000493 8 7 -0.000000376 0.000000475 -0.000000821 9 7 -0.000001292 -0.000001253 -0.000003053 10 6 0.000002035 0.000000048 -0.000001750 11 6 0.000001360 0.000000296 0.000001480 12 6 0.000003490 0.000001545 0.000000741 13 6 -0.000001155 -0.000000720 0.000000997 14 6 -0.000001012 0.000000271 -0.000000156 15 6 -0.000001605 0.000001512 0.000000612 16 6 0.000000889 -0.000000255 0.000001428 17 6 -0.000001378 0.000001384 0.000000671 18 6 0.000001465 0.000000026 -0.000001173 19 6 0.000000036 -0.000005048 -0.000000020 20 6 -0.000000188 -0.000000884 0.000000680 21 6 0.000001242 -0.000001231 0.000000349 22 6 -0.000000474 -0.000000882 -0.000001365 23 6 -0.000000175 0.000000114 -0.000001793 24 6 -0.000001164 -0.000000800 -0.000002250 25 6 0.000000425 -0.000002387 -0.000000337 26 6 0.000001011 0.000001695 0.000000804 27 6 0.000000213 -0.000000088 -0.000000976 28 6 -0.000001473 -0.000000502 0.000000155 29 6 -0.000000882 0.000001337 0.000000809 30 6 0.000000728 0.000001630 -0.000000581 31 6 -0.000000410 0.000001185 0.000000962 32 1 0.000001432 -0.000001719 0.000000017 33 1 0.000001279 0.000000173 0.000000567 34 1 -0.000001101 0.000000026 0.000000496 35 1 -0.000000334 0.000001377 0.000000820 36 1 -0.000000155 0.000000746 0.000001188 37 1 0.000000600 -0.000000360 0.000000282 38 1 0.000000398 -0.000001408 -0.000000546 39 1 -0.000000581 -0.000001793 -0.000001545 40 1 -0.000000508 -0.000000905 -0.000000709 41 1 -0.000000756 -0.000000355 -0.000000412 42 1 -0.000000693 0.000001050 0.000000612 43 1 0.000000017 0.000002038 0.000001121 44 1 0.000000811 0.000000502 0.000000185 45 1 0.000000550 -0.000000447 0.000000849 46 1 -0.000001677 0.000000997 0.000000028 47 1 -0.000001129 0.000002036 0.000000403 48 1 -0.000001239 0.000001547 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005048 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002182 RMS 0.000000442 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= 1.37D-10 DEPred=-9.85D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00165 0.00354 0.00384 0.00636 Eigenvalues --- 0.00755 0.00821 0.00981 0.01136 0.01250 Eigenvalues --- 0.01470 0.01553 0.01657 0.01780 0.01905 Eigenvalues --- 0.01938 0.01999 0.02061 0.02117 0.02134 Eigenvalues --- 0.02168 0.02210 0.02239 0.02249 0.02296 Eigenvalues --- 0.02344 0.02389 0.02450 0.02569 0.02600 Eigenvalues --- 0.02980 0.03222 0.03943 0.04235 0.04326 Eigenvalues --- 0.04491 0.04802 0.04952 0.05216 0.05425 Eigenvalues --- 0.05561 0.05695 0.05821 0.06367 0.06783 Eigenvalues --- 0.07019 0.07798 0.08321 0.08768 0.10118 Eigenvalues --- 0.11112 0.12174 0.13536 0.13702 0.14014 Eigenvalues --- 0.14253 0.14777 0.15214 0.15261 0.15448 Eigenvalues --- 0.15612 0.15760 0.15879 0.15956 0.16264 Eigenvalues --- 0.16492 0.17609 0.18217 0.18992 0.19225 Eigenvalues --- 0.19796 0.20767 0.21534 0.21801 0.22111 Eigenvalues --- 0.22437 0.22763 0.23336 0.23597 0.23726 Eigenvalues --- 0.24435 0.24794 0.24953 0.25510 0.26160 Eigenvalues --- 0.27273 0.27785 0.29123 0.29419 0.29905 Eigenvalues --- 0.31272 0.31536 0.31743 0.32637 0.33151 Eigenvalues --- 0.33831 0.34083 0.34316 0.34592 0.34769 Eigenvalues --- 0.34949 0.35346 0.35418 0.35464 0.35509 Eigenvalues --- 0.35575 0.35650 0.35955 0.36094 0.36415 Eigenvalues --- 0.36857 0.37264 0.37579 0.38965 0.39454 Eigenvalues --- 0.40109 0.41237 0.41635 0.42310 0.43189 Eigenvalues --- 0.44075 0.44463 0.44817 0.45654 0.46513 Eigenvalues --- 0.47292 0.47947 0.48091 0.49221 0.49594 Eigenvalues --- 0.50215 0.51054 0.51885 0.53211 0.57664 Eigenvalues --- 0.60268 0.62085 1.18793 Eigenvalue 1 is 1.10D-11 Eigenvector: D106 D37 D17 A85 D34 1 0.21218 -0.20110 -0.20102 0.17984 -0.17746 D13 D38 D67 D36 D65 1 0.16158 -0.16053 0.16050 -0.15939 0.15608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-9.76624651D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14154 0.23952 0.37520 0.02567 0.21807 Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00001 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 -0.00001 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04227 R17 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00001 2.88415 R23 2.90166 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00001 0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 -0.00001 0.00000 -0.00001 1.86267 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 -0.00001 0.00000 2.11097 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 -0.00001 -0.00001 2.14427 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93050 0.00000 -0.00001 -0.00001 -0.00001 1.93049 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 -0.00001 1.90775 A26 1.92731 0.00000 0.00000 0.00001 0.00001 1.92732 A27 1.94349 0.00000 0.00000 0.00001 0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 -0.00001 -0.00001 2.14495 A41 2.15356 0.00000 0.00000 0.00001 0.00001 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00001 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 -0.00001 0.00001 0.00000 2.09194 A58 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09359 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 -0.00001 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09877 A67 2.13993 0.00000 0.00000 0.00001 0.00001 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13765 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00001 0.00001 2.08412 A82 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00001 0.00001 3.14094 A85 3.14260 0.00000 -0.00002 0.00001 0.00000 3.14259 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12810 0.00000 0.00001 0.00000 0.00000 3.12810 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24830 0.00000 0.00001 0.00000 0.00001 1.24831 D6 -0.86634 0.00000 0.00001 0.00000 0.00001 -0.86633 D7 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D8 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D9 3.08552 0.00000 0.00000 -0.00001 -0.00001 3.08551 D10 -0.00684 0.00000 0.00001 -0.00001 0.00000 -0.00684 D11 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D12 -3.08009 0.00000 0.00000 0.00001 0.00001 -3.08007 D13 0.06786 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-3.13926 D50 2.04195 0.00000 0.00001 -0.00001 0.00000 2.04195 D51 -1.06655 0.00000 0.00000 -0.00002 -0.00002 -1.06657 D52 -2.13225 0.00000 0.00001 0.00000 0.00000 -2.13225 D53 1.04244 0.00000 -0.00001 -0.00002 -0.00002 1.04241 D54 1.00524 0.00000 0.00001 -0.00001 0.00001 1.00525 D55 3.10224 0.00000 0.00001 -0.00001 0.00001 3.10225 D56 -1.08954 0.00000 0.00001 -0.00001 0.00001 -1.08953 D57 -1.13327 0.00000 0.00001 -0.00001 0.00001 -1.13326 D58 0.96373 0.00000 0.00001 -0.00001 0.00001 0.96374 D59 3.05514 0.00000 0.00001 -0.00001 0.00001 3.05515 D60 3.08314 0.00000 0.00002 0.00000 0.00002 3.08315 D61 -1.10305 0.00000 0.00001 0.00000 0.00001 -1.10304 D62 0.98836 0.00000 0.00001 0.00000 0.00001 0.98837 D63 2.36832 0.00000 -0.00001 0.00003 0.00002 2.36834 D64 -0.78806 0.00000 -0.00001 0.00002 0.00002 -0.78804 D65 -1.76648 0.00000 -0.00001 0.00003 0.00002 -1.76645 D66 1.36033 0.00000 0.00000 0.00003 0.00002 1.36035 D67 0.30832 0.00000 -0.00001 0.00003 0.00002 0.30834 D68 -2.84805 0.00000 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D87 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13872 0.00000 0.00001 0.00002 0.00003 3.13875 D90 0.00097 0.00000 0.00000 0.00000 -0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00002 0.00003 0.00694 D92 -3.13084 0.00000 0.00000 -0.00001 -0.00001 -3.13085 D93 3.14088 0.00000 -0.00002 -0.00002 -0.00004 3.14084 D94 0.00210 0.00000 -0.00001 -0.00001 -0.00003 0.00207 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D96 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D97 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00001 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10886 0.00000 0.00000 -0.00002 -0.00003 -3.10888 D102 0.02627 0.00000 0.00000 -0.00001 -0.00002 0.02625 D103 0.00142 0.00000 0.00001 -0.00001 0.00000 0.00141 D104 3.13654 0.00000 0.00001 0.00000 0.00001 3.13655 D105 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02329 D106 3.10758 0.00000 0.00000 0.00003 0.00003 3.10762 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13278 D108 -0.00189 0.00000 -0.00001 0.00002 0.00001 -0.00188 D109 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 D111 0.00462 0.00000 -0.00001 -0.00001 -0.00002 0.00460 D112 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D113 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 D115 -0.00101 0.00000 -0.00001 0.00001 0.00001 -0.00100 D116 3.13971 0.00000 0.00000 0.00001 0.00001 3.13972 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 -0.00001 0.00050 D121 3.13197 0.00000 0.00001 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00001 -0.00001 -0.00001 0.00090 D123 -0.00869 0.00000 0.00001 0.00001 0.00001 -0.00867 D124 -3.13976 0.00000 0.00001 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.496746D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992103 7.926180 6.673663 2 9 0 -2.014847 10.809380 2.836346 3 9 0 2.403552 9.481253 -0.007310 4 8 0 1.073311 8.394727 4.462029 5 7 0 1.118742 11.163811 5.087822 6 7 0 2.143228 10.900631 5.930179 7 7 0 2.713945 12.533162 4.472669 8 7 0 -0.509834 7.358285 6.485075 9 7 0 3.787420 4.284662 11.983370 10 6 0 3.070939 11.746294 5.522204 11 6 0 1.479684 12.132265 4.227420 12 6 0 -0.105592 10.394854 5.142209 13 6 0 -0.065302 9.168644 4.189073 14 6 0 -1.364285 8.316387 4.369059 15 6 0 -1.369641 7.100459 3.431392 16 6 0 -1.497271 7.857327 5.797614 17 6 0 -2.208367 7.236583 8.038602 18 6 0 -0.889753 7.008697 7.764415 19 6 0 2.997229 4.747662 11.271985 20 6 0 0.110853 6.432139 8.681620 21 6 0 -0.107472 6.402906 10.064230 22 6 0 0.833240 5.848495 10.917201 23 6 0 2.017895 5.320031 10.391908 24 6 0 2.251858 5.352261 9.013048 25 6 0 1.301857 5.905480 8.168711 26 6 0 0.057825 9.654036 2.747339 27 6 0 1.183259 9.331033 1.991461 28 6 0 1.306132 9.807536 0.696392 29 6 0 0.343020 10.607145 0.103581 30 6 0 -0.785402 10.935823 0.846429 31 6 0 -0.906457 10.458304 2.140031 32 1 0 4.037456 11.801903 6.002526 33 1 0 0.820491 12.508960 3.458608 34 1 0 0.916315 7.957434 5.317628 35 1 0 -2.220444 8.952056 4.132490 36 1 0 -2.756619 7.022992 8.943936 37 1 0 -1.010522 6.831406 10.484944 38 1 0 0.658964 5.831223 11.986856 39 1 0 3.171067 4.943632 8.609191 40 1 0 1.477149 5.927200 7.099634 41 1 0 1.959028 8.713512 2.423638 42 1 0 0.474306 10.962663 -0.911118 43 1 0 -1.570805 11.558097 0.434455 44 1 0 -0.944888 11.045783 4.894986 45 1 0 -0.214891 10.059236 6.173898 46 1 0 -0.487734 6.482561 3.612467 47 1 0 -2.263858 6.495557 3.598413 48 1 0 -1.362041 7.422339 2.387639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898252 0.000000 3 F 8.727355 5.419645 0.000000 4 O 4.651715 4.243832 4.788013 0.000000 5 N 5.467741 3.874809 5.517437 2.839280 0.000000 6 N 5.980949 5.183601 6.110334 3.095116 1.352184 7 N 7.656869 5.292490 5.429614 4.451791 2.190482 8 N 2.553375 5.242932 7.426026 2.770068 4.368822 9 N 9.349629 12.645406 13.141387 8.990528 10.099164 10 C 7.258072 5.827251 6.012599 4.043203 2.083038 11 C 6.608490 3.987086 5.080780 3.766878 1.344795 12 C 4.095320 3.022265 5.800690 2.419290 1.446806 13 C 4.035229 2.884894 4.878789 1.403528 2.488052 14 C 2.848377 2.997908 5.891189 2.440626 3.845759 15 C 3.718402 3.811360 5.632924 2.950484 5.044466 16 C 1.733991 4.213266 7.179881 2.946265 4.275531 17 C 1.718383 6.313936 9.541752 4.990249 5.932948 18 C 2.539958 6.324309 8.795401 4.084171 5.335089 19 C 8.192658 11.533661 12.246706 7.961033 9.107116 20 C 3.986525 7.605660 9.489523 4.752160 6.026603 21 C 4.705040 8.677407 10.826697 6.061870 6.995317 22 C 6.079280 9.900616 11.619283 6.943355 7.894033 23 C 6.761467 10.172634 11.207508 6.746070 7.943021 24 C 6.292607 9.280978 9.921615 5.599763 7.103905 25 C 4.975589 7.967614 8.991507 4.470803 6.097168 26 C 5.263418 2.374597 3.622206 2.357379 2.980407 27 C 6.428862 3.623150 2.346650 2.644327 3.598707 28 C 7.598821 4.075782 1.343870 4.028679 4.599919 29 C 7.840701 3.615030 2.350685 4.942083 5.074867 30 C 6.919836 2.342497 3.607502 4.794220 4.654799 31 C 5.596016 1.355226 4.064708 3.683681 3.645359 32 H 8.055207 6.902186 6.646291 4.771597 3.124538 33 H 6.773059 3.363766 4.866793 4.242367 2.133709 34 H 4.137093 4.783520 5.734880 0.973613 3.220969 35 H 2.847005 2.274183 6.228911 3.356789 4.117606 36 H 2.454657 7.224237 10.620508 6.052893 6.858164 37 H 4.432951 8.679516 11.347465 6.562152 7.241024 38 H 6.778581 10.754680 12.658053 7.960293 8.731813 39 H 7.115232 9.727612 9.768478 5.788747 7.436579 40 H 4.914426 7.362428 7.999885 3.634382 5.621205 41 H 6.572389 4.511615 2.587766 2.245252 3.715901 42 H 8.874972 4.501430 2.594886 5.985299 6.036807 43 H 7.357896 2.554767 4.505990 5.763646 5.389151 44 H 4.133607 2.332101 6.139406 3.359863 2.075978 45 H 3.537316 3.865463 6.737776 2.713033 2.044070 46 H 4.210322 4.653579 5.518557 2.610554 5.164449 47 H 3.469032 4.387690 6.610623 3.935655 5.954236 48 H 4.613129 3.478439 4.914732 3.343587 5.238691 6 7 8 9 10 6 N 0.000000 7 N 2.261683 0.000000 8 N 4.460365 6.420427 0.000000 9 N 9.116772 11.207173 7.625274 0.000000 10 C 1.319939 1.359459 5.744883 9.896260 0.000000 11 C 2.203770 1.320707 5.643232 11.272323 2.087470 12 C 2.435960 3.601449 3.344764 9.964511 3.472915 13 C 3.302852 4.373171 2.957471 9.972352 4.272882 14 C 4.627965 5.867187 2.474988 10.038555 5.724091 15 C 5.746781 6.875623 3.182879 10.375948 6.758256 16 C 4.746842 6.430650 1.302565 8.885689 6.005702 17 C 6.066883 8.062182 2.305053 7.760445 7.385176 18 C 5.264080 7.371698 1.379587 6.862645 6.569582 19 C 8.192876 10.340452 6.483005 1.159672 9.057939 20 C 5.627467 7.855815 2.463292 5.387982 6.854506 21 C 6.510419 8.763903 3.726258 4.831174 7.699617 22 C 7.218762 9.473849 4.871043 3.508485 8.300441 23 C 7.146036 9.356877 5.080083 2.595372 8.131407 24 C 6.348251 8.508461 4.247555 3.510061 7.330794 25 C 5.538092 7.718866 2.868362 4.832876 6.651974 26 C 4.004170 4.280316 4.423051 11.315667 4.599595 27 C 4.347261 4.330476 5.191422 11.492857 4.675785 28 C 5.411850 4.865311 6.542584 12.808388 5.491975 29 C 6.105418 5.331019 7.211512 13.891258 6.172575 30 C 5.867080 5.286449 6.683490 13.754276 6.114826 31 C 4.884819 4.780539 5.352274 12.531467 5.377517 32 H 2.098958 2.151019 6.376240 9.609471 1.080721 33 H 3.231875 2.148040 6.120352 12.211196 3.147158 34 H 3.246990 4.988258 1.937992 8.134164 4.363452 35 H 5.105905 6.106410 3.316767 10.932306 6.143110 36 H 6.937385 8.959982 3.347605 7.717581 8.244893 37 H 6.873908 9.084554 4.065371 5.634840 8.089699 38 H 8.036496 10.276280 5.828173 3.489857 9.088312 39 H 6.612064 8.655676 4.887889 3.492738 7.470992 40 H 5.152310 7.215909 2.524637 5.646783 6.236210 41 H 4.136816 4.399790 4.942387 10.693279 4.476072 42 H 7.042194 6.038842 8.286359 14.894302 6.981705 43 H 6.665530 5.967999 7.441376 14.662567 6.889586 44 H 3.260239 3.972117 4.039220 10.879002 4.124438 45 H 2.515565 4.194349 2.734768 9.116697 3.750672 46 H 5.640309 6.899309 3.003208 9.652964 6.634616 47 H 6.653136 7.873724 3.486218 10.574191 7.728601 48 H 6.077418 6.861598 4.185611 11.333138 6.940706 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342379 1.553603 0.000000 14 C 4.761212 2.549920 1.563999 0.000000 15 C 5.837069 3.921447 2.559838 1.535490 0.000000 16 C 5.440852 2.967384 2.521407 1.506383 2.487597 17 C 7.217654 4.773408 4.810869 3.917141 4.684909 18 C 6.661494 4.353955 4.257717 3.669287 4.360481 19 C 10.318003 8.893392 8.893358 8.911172 9.277936 20 C 7.362406 5.317649 5.263313 4.931997 5.495762 21 C 8.331445 6.337345 6.493732 6.138075 6.787797 22 C 9.200915 7.409543 7.556354 7.334696 7.903002 23 C 9.203104 7.604102 7.591225 7.529409 7.943180 24 C 8.334683 6.780023 6.573031 6.590081 6.879413 25 C 7.371448 5.594203 5.324930 5.230501 5.568399 26 C 3.217754 2.512154 1.526225 2.538046 3.004387 27 C 3.596425 3.566519 2.532740 3.629388 3.683227 28 C 4.231151 4.701403 3.806288 4.779449 4.687030 29 C 4.541370 5.063012 4.350546 5.133884 5.128779 30 C 4.241837 4.382752 3.848991 4.427807 4.661908 31 C 3.585109 3.107810 2.563072 3.125058 3.627296 32 H 3.130869 4.459236 5.201470 6.632936 7.612555 33 H 1.080512 2.856849 3.532126 4.814544 5.835177 34 H 4.351453 2.648788 1.924639 2.495949 3.085106 35 H 4.879927 2.752053 2.166737 1.092268 2.154952 36 H 8.142263 5.731538 5.869900 4.953883 5.684878 37 H 8.570697 6.485513 6.781896 6.303520 7.067811 38 H 10.029235 8.261989 8.512835 8.264406 8.883814 39 H 8.587033 7.243775 6.918255 7.065664 7.216615 40 H 6.837576 5.128013 4.621415 4.608470 4.789232 41 H 3.895031 3.805284 2.724300 3.871276 3.833737 42 H 5.365009 6.107492 5.433381 6.185747 6.097061 43 H 4.901197 5.065859 4.698210 5.102200 5.375187 44 H 2.739459 1.090526 2.189894 2.811067 4.229433 45 H 3.310258 1.090398 2.180610 2.759723 4.196325 46 H 6.013988 4.218077 2.779562 2.168799 1.091946 47 H 6.795751 4.716560 3.511115 2.172223 1.092441 48 H 5.800309 4.242895 2.824230 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226557 1.365963 0.000000 19 C 7.735586 6.614207 5.702978 0.000000 20 C 3.596486 2.537595 1.474753 4.228312 0.000000 21 C 4.717086 3.035119 2.503617 3.719903 1.400048 22 C 5.973011 4.411859 3.775558 2.453681 2.420808 23 C 6.316788 5.203126 4.267286 1.435701 2.792612 24 C 5.538081 4.939011 3.764649 2.454366 2.420719 25 C 4.155349 3.756387 2.486705 3.720905 1.399620 26 C 3.866609 6.243169 5.750371 10.265583 6.752712 27 C 4.883016 7.242773 6.558781 10.508373 7.369658 28 C 6.138798 8.536366 7.912796 11.845053 8.751334 29 C 6.585604 8.990818 8.553182 12.888429 9.542920 30 C 5.873511 8.211976 7.955610 12.700152 9.081666 31 C 4.526816 6.845991 6.598012 11.456124 7.748375 32 H 6.799623 7.999879 7.096229 8.866317 7.171480 33 H 5.699180 7.612376 7.191508 11.226076 8.044326 34 H 2.462885 4.205587 3.185710 7.077232 3.780441 35 H 2.119917 4.266228 4.328771 9.791498 5.699080 36 H 3.490188 1.079737 2.208317 6.610878 2.939441 37 H 4.822914 2.753833 2.728974 4.585138 2.160758 38 H 6.860114 5.077927 4.649084 2.674440 3.403838 39 H 6.179641 5.875501 4.633401 2.675649 3.403793 40 H 3.777277 4.022335 2.685851 4.594613 2.150443 41 H 4.905381 7.146769 6.288548 9.751875 6.912506 42 H 7.650968 10.058722 9.631167 13.907529 10.615006 43 H 6.516485 8.769550 8.653853 13.590475 9.854905 44 H 3.359482 5.097911 4.953254 9.791462 6.061262 45 H 2.575751 3.926632 3.505848 8.032498 4.421607 46 H 2.772005 4.808304 4.204415 8.592034 5.104621 47 H 2.697880 4.501941 4.416678 9.466672 5.610906 48 H 3.440266 5.717006 5.413305 10.251280 6.539427 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407733 1.399505 0.000000 24 C 2.788419 2.425804 1.398940 0.000000 25 C 2.413843 2.788736 2.407918 1.386166 0.000000 26 C 8.008375 9.045997 9.003606 7.910636 6.707501 27 C 8.683866 9.587462 9.346244 8.140959 7.064481 28 C 10.067084 10.970988 10.707350 9.482122 8.429805 29 C 10.820956 11.824527 11.687962 10.518368 9.384633 30 C 10.294406 11.398305 11.424175 10.348661 9.125613 31 C 8.937425 10.065566 10.151215 9.126061 7.870822 32 H 7.926351 8.358475 8.084552 7.338221 6.851545 33 H 9.043188 9.999628 10.059082 9.171638 8.125437 34 H 5.098523 5.984125 5.823891 4.714524 3.533813 35 H 6.793258 8.061599 8.386623 7.535241 6.162736 36 H 2.942370 4.261492 5.271877 5.280242 4.280308 37 H 1.084486 2.133640 3.385885 3.872656 3.401378 38 H 2.147263 1.083897 2.156819 3.407382 3.872604 39 H 3.872395 3.407510 2.156285 1.083985 2.147817 40 H 3.395019 3.872291 3.391184 2.142868 1.083570 41 H 8.245482 9.034176 8.660976 7.402978 6.428280 42 H 11.899081 12.891574 12.727151 11.537997 10.426084 43 H 11.020431 12.176492 12.285891 11.256883 10.001149 44 H 6.998476 8.151112 8.472218 7.719703 6.495218 45 H 5.339942 6.428674 6.725847 6.025051 4.851133 46 H 6.463450 7.450245 7.320551 6.160293 4.928997 47 H 6.816552 7.973416 8.115839 7.142625 5.826675 48 H 7.844950 8.947049 8.939351 7.825697 6.543547 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824749 2.428694 1.385058 0.000000 30 C 2.442840 2.786050 2.381188 1.390392 0.000000 31 C 1.394815 2.379017 2.720871 2.393840 1.384227 32 H 5.571987 5.508201 6.292272 7.062142 7.113044 33 H 3.039433 3.518997 3.894018 3.886011 3.446322 34 H 3.197162 3.608520 4.993060 5.876726 5.635446 35 H 2.757159 4.038913 4.997535 5.053986 4.097911 36 H 7.296663 8.317848 9.606331 10.030243 9.206821 37 H 8.305368 9.121407 10.489994 11.129284 10.478449 38 H 10.017183 10.603371 11.987680 12.810990 12.339054 39 H 8.138888 8.185049 9.473538 10.602765 10.574520 40 H 5.903072 6.145395 7.489176 8.493108 8.325144 41 H 2.145679 1.081631 2.146285 3.402938 3.867577 42 H 3.907719 3.404379 2.147171 1.083164 2.162535 43 H 3.409885 3.868972 3.377845 2.162524 1.083423 44 H 2.748596 3.987459 4.922249 4.980830 4.053188 45 H 3.461194 4.469662 5.690336 6.120474 5.429163 46 H 3.332317 3.678814 4.772515 5.478560 5.250820 47 H 4.011301 4.743926 5.668841 5.992898 5.429108 48 H 2.669433 3.206029 3.958361 4.274007 3.879743 31 32 33 34 35 31 C 0.000000 32 H 6.416105 0.000000 33 H 2.987672 4.161768 0.000000 34 H 4.435535 4.999055 4.917471 0.000000 35 H 2.822276 7.126007 4.727892 3.497582 0.000000 36 H 7.843315 8.811886 8.542855 5.245353 5.211408 37 H 9.099604 8.383316 9.217191 5.628658 6.805493 38 H 10.991833 9.103595 10.832787 7.004685 8.928698 39 H 9.428035 7.387910 9.449227 5.000130 8.073209 40 H 7.128124 6.501612 7.550353 2.758973 5.623690 41 H 3.366858 5.163958 4.095467 3.167662 4.521622 42 H 3.386797 7.822968 4.648159 6.929938 6.061535 43 H 2.135390 7.906671 3.970886 6.557127 4.570443 44 H 2.817159 5.159663 2.705666 3.630510 2.567515 45 H 4.112129 4.598773 3.800784 2.535822 3.068458 46 H 4.260273 7.381404 6.168679 2.655970 3.061228 47 H 4.435401 8.581587 6.759717 3.899524 2.514262 48 H 3.079927 7.835978 5.637741 3.749942 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336722 0.000000 38 H 4.727144 2.458310 0.000000 39 H 6.290728 4.956594 4.301989 0.000000 40 H 4.746262 4.297257 4.956166 2.472959 0.000000 41 H 8.222497 8.794612 10.072383 7.344529 5.464493 42 H 11.094231 12.212380 13.882489 11.581776 9.514921 43 H 9.715173 11.120605 13.085371 11.535285 9.242383 44 H 5.988256 7.000923 8.947547 8.244553 6.076729 45 H 4.832419 5.443991 7.240870 6.600361 4.560012 46 H 5.819318 6.901155 8.477591 6.381409 4.040980 47 H 5.394035 7.007707 8.907873 7.553461 5.155261 48 H 6.714861 8.126446 9.937861 8.087074 5.700819 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950579 2.519442 0.000000 44 H 4.469874 5.977613 4.533274 0.000000 45 H 4.538870 7.175557 6.084923 1.772509 0.000000 46 H 3.518110 6.438918 6.085546 4.762020 4.407717 47 H 4.912452 6.912920 6.010014 4.911756 4.850897 48 H 3.563414 5.175699 4.578537 4.426076 4.754465 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321907 0.0729803 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5402849411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4978314269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000033 0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1618 1401. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000320 0.000001587 0.000000689 2 9 0.000001325 0.000000965 0.000002064 3 9 -0.000000051 -0.000000526 -0.000001118 4 8 -0.000000070 -0.000000447 0.000000606 5 7 -0.000001627 -0.000004179 0.000000120 6 7 0.000004814 0.000001396 -0.000000522 7 7 0.000004725 -0.000002457 0.000003180 8 7 -0.000000665 0.000000149 0.000000723 9 7 0.000004075 -0.000004645 0.000002268 10 6 0.000003555 -0.000000671 0.000001572 11 6 -0.000002669 -0.000000143 -0.000000410 12 6 -0.000001082 0.000000269 -0.000001345 13 6 -0.000000313 0.000002587 0.000000516 14 6 0.000000986 0.000001343 0.000000416 15 6 -0.000001904 0.000002780 0.000000622 16 6 -0.000000346 -0.000000240 0.000001914 17 6 0.000001200 0.000000671 0.000001707 18 6 -0.000000025 0.000000303 -0.000002879 19 6 -0.000005506 0.000000027 -0.000005269 20 6 -0.000000441 -0.000000438 -0.000001961 21 6 -0.000000291 -0.000000210 -0.000000550 22 6 0.000003026 -0.000002634 -0.000000382 23 6 -0.000000056 -0.000002529 -0.000002950 24 6 -0.000001639 -0.000001566 0.000001914 25 6 -0.000000817 -0.000000162 -0.000000788 26 6 -0.000001683 0.000000053 0.000001460 27 6 -0.000000274 -0.000000258 -0.000000486 28 6 -0.000002510 0.000001989 -0.000000782 29 6 0.000001580 0.000000420 -0.000000200 30 6 0.000000355 0.000001414 0.000001613 31 6 -0.000001068 0.000000070 0.000000612 32 1 0.000000623 -0.000002247 -0.000001402 33 1 0.000000452 0.000001042 -0.000001140 34 1 0.000000320 0.000000263 -0.000000702 35 1 -0.000000794 0.000001934 -0.000000075 36 1 -0.000000065 0.000000656 0.000001105 37 1 0.000000490 -0.000000162 0.000000071 38 1 0.000000582 -0.000001396 -0.000000672 39 1 -0.000000961 -0.000001704 -0.000001408 40 1 -0.000000927 -0.000000678 -0.000001166 41 1 -0.000000929 -0.000000069 -0.000000305 42 1 -0.000000524 0.000001314 0.000000918 43 1 -0.000000187 0.000001928 0.000001447 44 1 0.000001207 0.000000121 0.000001020 45 1 0.000001563 0.000000340 -0.000000172 46 1 -0.000000752 0.000000534 -0.000000007 47 1 -0.000001229 0.000001873 0.000000313 48 1 -0.000001149 0.000001333 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005506 RMS 0.000001638 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 0.000006095 RMS 0.000000890 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= 3.23D-10 DEPred=-1.50D-10 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00199 0.00361 0.00434 0.00626 Eigenvalues --- 0.00717 0.00833 0.01070 0.01270 0.01375 Eigenvalues --- 0.01484 0.01573 0.01728 0.01827 0.01920 Eigenvalues --- 0.01956 0.02014 0.02029 0.02110 0.02141 Eigenvalues --- 0.02166 0.02214 0.02229 0.02264 0.02336 Eigenvalues --- 0.02346 0.02398 0.02468 0.02491 0.02830 Eigenvalues --- 0.02872 0.03150 0.03572 0.04337 0.04419 Eigenvalues --- 0.04546 0.04831 0.04928 0.05049 0.05311 Eigenvalues --- 0.05465 0.05637 0.05867 0.06478 0.06708 Eigenvalues --- 0.07031 0.07808 0.08277 0.08961 0.11084 Eigenvalues --- 0.12028 0.12743 0.13710 0.13929 0.14231 Eigenvalues --- 0.14345 0.14852 0.15121 0.15286 0.15493 Eigenvalues --- 0.15610 0.15755 0.15885 0.16003 0.16349 Eigenvalues --- 0.17061 0.17768 0.18391 0.18710 0.19802 Eigenvalues --- 0.19924 0.20807 0.21507 0.21871 0.22150 Eigenvalues --- 0.22451 0.22991 0.23395 0.23581 0.24297 Eigenvalues --- 0.24391 0.24617 0.24851 0.25498 0.26963 Eigenvalues --- 0.27449 0.28715 0.29274 0.29626 0.29929 Eigenvalues --- 0.31124 0.31651 0.31889 0.32934 0.33567 Eigenvalues --- 0.33981 0.34115 0.34387 0.34725 0.34957 Eigenvalues --- 0.35260 0.35344 0.35454 0.35461 0.35517 Eigenvalues --- 0.35591 0.35735 0.35890 0.36347 0.36568 Eigenvalues --- 0.36855 0.37202 0.37786 0.38927 0.39686 Eigenvalues --- 0.40474 0.41355 0.41596 0.42570 0.43034 Eigenvalues --- 0.44225 0.44616 0.44918 0.45900 0.46618 Eigenvalues --- 0.47312 0.48029 0.48554 0.49330 0.50126 Eigenvalues --- 0.50788 0.51151 0.51996 0.53313 0.57604 Eigenvalues --- 0.60625 0.62943 1.21500 Eigenvalue 1 is 3.58D-11 Eigenvector: D57 D58 D64 D66 D59 1 -0.23196 -0.22983 0.21496 0.21463 -0.20768 D68 D13 D60 D61 D54 1 0.20475 0.20411 -0.20087 -0.19873 -0.19320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-3.28296547D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07412 0.15891 0.15629 0.46816 0.14252 Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00001 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60703 R15 2.19146 0.00001 0.00000 0.00000 0.00001 2.19147 R16 2.04227 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00001 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 -0.00001 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00000 0.00000 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.730540D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992107 7.926181 6.673672 2 9 0 -2.014840 10.809370 2.836365 3 9 0 2.403545 9.481238 -0.007315 4 8 0 1.073317 8.394733 4.462039 5 7 0 1.118739 11.163813 5.087806 6 7 0 2.143243 10.900637 5.930148 7 7 0 2.713930 12.533174 4.472639 8 7 0 -0.509839 7.358282 6.485078 9 7 0 3.787414 4.284691 11.983395 10 6 0 3.070943 11.746305 5.522163 11 6 0 1.479662 12.132276 4.227404 12 6 0 -0.105592 10.394854 5.142206 13 6 0 -0.065300 9.168643 4.189079 14 6 0 -1.364282 8.316388 4.369065 15 6 0 -1.369628 7.100462 3.431398 16 6 0 -1.497276 7.857325 5.797619 17 6 0 -2.208369 7.236580 8.038609 18 6 0 -0.889757 7.008692 7.764413 19 6 0 2.997219 4.747663 11.271992 20 6 0 0.110847 6.432132 8.681616 21 6 0 -0.107480 6.402894 10.064228 22 6 0 0.833231 5.848477 10.917198 23 6 0 2.017884 5.320013 10.391906 24 6 0 2.251850 5.352253 9.013049 25 6 0 1.301853 5.905477 8.168710 26 6 0 0.057824 9.654023 2.747342 27 6 0 1.183253 9.331015 1.991458 28 6 0 1.306130 9.807530 0.696393 29 6 0 0.343030 10.607161 0.103595 30 6 0 -0.785392 10.935836 0.846448 31 6 0 -0.906455 10.458295 2.140040 32 1 0 4.037471 11.801907 6.002461 33 1 0 0.820460 12.508974 3.458597 34 1 0 0.916330 7.957452 5.317644 35 1 0 -2.220441 8.952055 4.132486 36 1 0 -2.756618 7.022986 8.943945 37 1 0 -1.010529 6.831395 10.484942 38 1 0 0.658954 5.831204 11.986853 39 1 0 3.171062 4.943631 8.609192 40 1 0 1.477149 5.927204 7.099633 41 1 0 1.959018 8.713487 2.423631 42 1 0 0.474323 10.962699 -0.911096 43 1 0 -1.570790 11.558123 0.434485 44 1 0 -0.944895 11.045776 4.894994 45 1 0 -0.214873 10.059236 6.173896 46 1 0 -0.487717 6.482569 3.612481 47 1 0 -2.263842 6.495555 3.598412 48 1 0 -1.362019 7.422340 2.387644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898241 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651723 4.243819 4.788019 0.000000 5 N 5.467750 3.874781 5.517430 2.839269 0.000000 6 N 5.980973 5.183577 6.110312 3.095099 1.352187 7 N 7.656878 5.292461 5.429607 4.451787 2.190482 8 N 2.553376 5.242914 7.426029 2.770072 4.368833 9 N 9.349627 12.645385 13.141397 8.990526 10.099173 10 C 7.258092 5.827225 6.012576 4.043193 2.083043 11 C 6.608493 3.987055 5.080788 3.766882 1.344797 12 C 4.095327 3.022243 5.800692 2.419284 1.446805 13 C 4.035234 2.884879 4.878794 1.403529 2.488043 14 C 2.848383 2.997892 5.891188 2.440629 3.845752 15 C 3.718412 3.811347 5.632910 2.950481 5.044450 16 C 1.733992 4.213250 7.179886 2.946274 4.275539 17 C 1.718385 6.313924 9.541757 4.990254 5.932962 18 C 2.539956 6.324289 8.795401 4.084170 5.335102 19 C 8.192653 11.533640 12.246712 7.961029 9.107131 20 C 3.986521 7.605638 9.489523 4.752156 6.026618 21 C 4.705034 8.677388 10.826700 6.061866 6.995337 22 C 6.079275 9.900598 11.619287 6.943352 7.894057 23 C 6.761464 10.172616 11.207512 6.746068 7.943044 24 C 6.292605 9.280959 9.921618 5.599760 7.103922 25 C 4.975588 7.967592 8.991505 4.470797 6.097179 26 C 5.263419 2.374592 3.622209 2.357376 2.980398 27 C 6.428866 3.623147 2.346651 2.644330 3.598705 28 C 7.598827 4.075782 1.343872 4.028684 4.599905 29 C 7.840708 3.615033 2.350686 4.942084 5.074834 30 C 6.919838 2.342499 3.607504 4.794216 4.654761 31 C 5.596013 1.355226 4.064711 3.683676 3.645338 32 H 8.055231 6.902156 6.646248 4.771576 3.124541 33 H 6.773062 3.363741 4.866815 4.242383 2.133717 34 H 4.137108 4.783507 5.734886 0.973611 3.220954 35 H 2.847018 2.274164 6.228903 3.356793 4.117600 36 H 2.454660 7.224229 10.620515 6.052898 6.858181 37 H 4.432944 8.679497 11.347468 6.562149 7.241044 38 H 6.778574 10.754662 12.658057 7.960289 8.731837 39 H 7.115230 9.727590 9.768477 5.788740 7.436589 40 H 4.914428 7.362404 7.999880 3.634375 5.621208 41 H 6.572392 4.511609 2.587768 2.245257 3.715910 42 H 8.874980 4.501433 2.594888 5.985301 6.036765 43 H 7.357894 2.554767 4.505993 5.763639 5.389103 44 H 4.133599 2.332085 6.139418 3.359860 2.075980 45 H 3.537334 3.865449 6.737770 2.713015 2.044065 46 H 4.210329 4.653565 5.518545 2.610546 5.164429 47 H 3.469046 4.387679 6.610603 3.935653 5.954224 48 H 4.613142 3.478434 4.914709 3.343580 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460389 6.420444 0.000000 9 N 9.116789 11.207199 7.625277 0.000000 10 C 1.319937 1.359456 5.744907 9.896289 0.000000 11 C 2.203772 1.320711 5.643246 11.272343 2.087475 12 C 2.435966 3.601449 3.344770 9.964510 3.472919 13 C 3.302845 4.373167 2.957471 9.972350 4.272877 14 C 4.627964 5.867181 2.474984 10.038554 5.724089 15 C 5.746768 6.875607 3.182870 10.375948 6.758241 16 C 4.746861 6.430660 1.302565 8.885690 6.005720 17 C 6.066914 8.062200 2.305054 7.760438 7.385205 18 C 5.264110 7.371718 1.379583 6.862647 6.569613 19 C 8.192904 10.340486 6.483004 1.159675 9.057979 20 C 5.627500 7.855842 2.463288 5.387986 6.854543 21 C 6.510459 8.763935 3.726255 4.831169 7.699661 22 C 7.218804 9.473888 4.871041 3.508476 8.300491 23 C 7.146074 9.356917 5.080082 2.595374 8.131455 24 C 6.348279 8.508494 4.247555 3.510072 7.330833 25 C 5.538115 7.718890 2.868360 4.832886 6.652004 26 C 4.004157 4.280310 4.423045 11.315664 4.599583 27 C 4.347249 4.330479 5.191421 11.492861 4.675776 28 C 5.411823 4.865292 6.542586 12.808394 5.491946 29 C 6.105376 5.330969 7.211513 13.891258 6.172523 30 C 5.867039 5.286398 6.683485 13.754268 6.114777 31 C 4.884798 4.780515 5.352265 12.531459 5.377493 32 H 2.098956 2.151015 6.376265 9.609508 1.080718 33 H 3.231883 2.148044 6.120368 12.211218 3.147164 34 H 3.246970 4.988249 1.938005 8.134159 4.363439 35 H 5.105908 6.106401 3.316769 10.932310 6.143109 36 H 6.937420 8.960003 3.347607 7.717570 8.244927 37 H 6.873948 9.084584 4.065368 5.634831 8.089743 38 H 8.036539 10.276320 5.828171 3.489839 9.088363 39 H 6.612081 8.655703 4.887887 3.492756 7.471021 40 H 5.152322 7.215924 2.524635 5.646796 6.236228 41 H 4.136813 4.399810 4.942386 10.693286 4.476077 42 H 7.042142 6.038777 8.286361 14.894303 6.981640 43 H 6.665481 5.967933 7.441368 14.662554 6.889526 44 H 3.260247 3.972120 4.039214 10.878992 4.124445 45 H 2.515567 4.194345 2.734774 9.116685 3.750673 46 H 5.640289 6.899292 3.003194 9.652959 6.634596 47 H 6.653131 7.873711 3.486211 10.574194 7.728593 48 H 6.077397 6.861573 4.185604 11.333135 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342379 1.553598 0.000000 14 C 4.761206 2.549915 1.563998 0.000000 15 C 5.837056 3.921436 2.559829 1.535488 0.000000 16 C 5.440859 2.967390 2.521411 1.506384 2.487597 17 C 7.217665 4.773417 4.810873 3.917144 4.684913 18 C 6.661508 4.353961 4.257715 3.669282 4.360472 19 C 10.318029 8.893396 8.893355 8.911167 9.277927 20 C 7.362426 5.317653 5.263309 4.931990 5.495749 21 C 8.331468 6.337353 6.493730 6.138069 6.787786 22 C 9.200943 7.409553 7.556352 7.334691 7.902990 23 C 9.203135 7.604111 7.591224 7.529404 7.943167 24 C 8.334710 6.780028 6.573029 6.590075 6.879401 25 C 7.371468 5.594205 5.324925 5.230494 5.568386 26 C 3.217755 2.512152 1.526223 2.538038 3.004367 27 C 3.596439 3.566523 2.532743 3.629383 3.683204 28 C 4.231146 4.701400 3.806291 4.779448 4.687019 29 C 4.541333 5.062997 4.350545 5.133886 5.128782 30 C 4.241792 4.382731 3.848985 4.427805 4.661909 31 C 3.585088 3.107798 2.563066 3.125049 3.627283 32 H 3.130872 4.459239 5.201457 6.632930 7.612533 33 H 1.080514 2.856855 3.532136 4.814544 5.835172 34 H 4.351450 2.648778 1.924640 2.495962 3.085118 35 H 4.879916 2.752051 2.166737 1.092269 2.154949 36 H 8.142277 5.731549 5.869906 4.953889 5.684885 37 H 8.570717 6.485521 6.781894 6.303515 7.067802 38 H 10.029264 8.261999 8.512833 8.264400 8.883803 39 H 8.587055 7.243775 6.918249 7.065657 7.216601 40 H 6.837590 5.128010 4.621407 4.608463 4.789219 41 H 3.895060 3.805293 2.724305 3.871269 3.833709 42 H 5.364960 6.107472 5.433379 6.185752 6.097072 43 H 4.901136 5.065830 4.698201 5.102197 5.375193 44 H 2.739459 1.090524 2.189893 2.811058 4.229422 45 H 3.310253 1.090397 2.180602 2.759723 4.196319 46 H 6.013975 4.218062 2.779549 2.168796 1.091947 47 H 6.795740 4.716553 3.511108 2.172222 1.092441 48 H 5.800290 4.242883 2.824221 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226552 1.365962 0.000000 19 C 7.735583 6.614199 5.702977 0.000000 20 C 3.596481 2.537589 1.474752 4.228312 0.000000 21 C 4.717081 3.035111 2.503617 3.719898 1.400049 22 C 5.973008 4.411852 3.775559 2.453674 2.420809 23 C 6.316785 5.203119 4.267287 1.435700 2.792613 24 C 5.538079 4.939005 3.764648 2.454369 2.420718 25 C 4.155347 3.756384 2.486704 3.720909 1.399619 26 C 3.866607 6.243169 5.750364 10.265577 6.752703 27 C 4.883018 7.242775 6.558778 10.508373 7.369654 28 C 6.138802 8.536371 7.912795 11.845056 8.751332 29 C 6.585608 8.990823 8.553179 12.888427 9.542915 30 C 5.873509 8.211975 7.955601 12.700142 9.081655 31 C 4.526810 6.845988 6.598001 11.456115 7.748363 32 H 6.799640 7.999914 7.096264 8.866367 7.171523 33 H 5.699190 7.612388 7.191522 11.226103 8.044346 34 H 2.462904 4.205597 3.185714 7.077225 3.780438 35 H 2.119922 4.266239 4.328773 9.791499 5.699080 36 H 3.490190 1.079737 2.208319 6.610866 2.939436 37 H 4.822909 2.753823 2.728974 4.585131 2.160759 38 H 6.860110 5.077918 4.649084 2.674429 3.403840 39 H 6.179639 5.875496 4.633399 2.675656 3.403791 40 H 3.777276 4.022335 2.685850 4.594618 2.150442 41 H 4.905383 7.146772 6.288545 9.751878 6.912503 42 H 7.650974 10.058728 9.631165 13.907527 10.615003 43 H 6.516481 8.769546 8.653842 13.590462 9.854891 44 H 3.359475 5.097907 4.953246 9.791456 6.061255 45 H 2.575762 3.926648 3.505856 8.032492 4.421611 46 H 2.772002 4.808304 4.204400 8.592019 5.104602 47 H 2.697880 4.501949 4.416672 9.466664 5.610895 48 H 3.440267 5.717012 5.413297 10.251269 6.539414 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045993 9.003601 7.910629 6.707490 27 C 8.683864 9.587462 9.346244 8.140957 7.064476 28 C 10.067084 10.970989 10.707352 9.482123 8.429802 29 C 10.820953 11.824525 11.687960 10.518366 9.384628 30 C 10.294397 11.398297 11.424167 10.348653 9.125603 31 C 8.937416 10.065558 10.151207 9.126052 7.870810 32 H 7.926407 8.358537 8.084610 7.338264 6.851578 33 H 9.043210 9.999656 10.059113 9.171667 8.125458 34 H 5.098519 5.984120 5.823885 4.714520 3.533809 35 H 6.793260 8.061602 8.386625 7.535241 6.162735 36 H 2.942360 4.261481 5.271867 5.280235 4.280305 37 H 1.084486 2.133641 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245482 9.034177 8.660978 7.402977 6.428274 42 H 11.899078 12.891572 12.727150 11.537996 10.426081 43 H 11.020418 12.176480 12.285879 11.256872 10.001136 44 H 6.998471 8.151110 8.472217 7.719700 6.495211 45 H 5.339949 6.428680 6.725849 6.025047 4.851129 46 H 6.463433 7.450226 7.320531 6.160274 4.928978 47 H 6.816543 7.973406 8.115827 7.142613 5.826663 48 H 7.844940 8.947037 8.939337 7.825683 6.543532 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571965 5.508177 6.292227 7.062077 7.112985 33 H 3.039448 3.519025 3.894027 3.885984 3.446281 34 H 3.197161 3.608523 4.993065 5.876728 5.635443 35 H 2.757150 4.038904 4.997527 5.053981 4.097902 36 H 7.296665 8.317852 9.606338 10.030250 9.206823 37 H 8.305363 9.121406 10.489995 11.129281 10.478440 38 H 10.017178 10.603372 11.987681 12.810987 12.339045 39 H 8.138877 8.185043 9.473535 10.602760 10.574509 40 H 5.903058 6.145385 7.489170 8.493101 8.325131 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987473 4.922257 4.980827 4.053178 45 H 3.461189 4.469658 5.690328 6.120460 5.429145 46 H 3.332296 3.678791 4.772507 5.478565 5.250822 47 H 4.011281 4.743902 5.668827 5.992899 5.429109 48 H 2.669409 3.205997 3.958343 4.274009 3.879747 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987661 4.161771 0.000000 34 H 4.435531 4.999033 4.917479 0.000000 35 H 2.822262 7.126003 4.727883 3.497594 0.000000 36 H 7.843314 8.811928 8.542869 5.245363 5.211423 37 H 9.099596 8.383373 9.217210 5.628655 6.805497 38 H 10.991825 9.103660 10.832814 7.004679 8.928702 39 H 9.428022 7.387940 9.449252 5.000122 8.073207 40 H 7.128108 6.501629 7.550370 2.758969 5.623687 41 H 3.366856 5.163944 4.095508 3.167665 4.521613 42 H 3.386798 7.822887 4.648117 6.929941 6.061531 43 H 2.135387 7.906603 3.970825 6.557121 4.570432 44 H 2.817159 5.159669 2.705673 3.630500 2.567509 45 H 4.112120 4.598773 3.800787 2.535799 3.068470 46 H 4.260261 7.381374 6.168676 2.655976 3.061225 47 H 4.435388 8.581572 6.759711 3.899538 2.514262 48 H 3.079914 7.835943 5.637731 3.749950 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290721 4.956591 4.301984 0.000000 40 H 4.746263 4.297257 4.956166 2.472959 0.000000 41 H 8.222500 8.794613 10.072385 7.344523 5.464482 42 H 11.094239 12.212377 13.882486 11.581773 9.514917 43 H 9.715172 11.120591 13.085357 11.535272 9.242369 44 H 5.988254 7.000917 8.947545 8.244546 6.076719 45 H 4.832438 5.444001 7.240877 6.600351 4.560001 46 H 5.819319 6.901140 8.477573 6.381388 4.040960 47 H 5.394046 7.007702 8.907864 7.553448 5.155249 48 H 6.714870 8.126439 9.937850 8.087057 5.700803 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469890 5.977605 4.533253 0.000000 45 H 4.538868 7.175538 6.084900 1.772508 0.000000 46 H 3.518078 6.438931 6.085553 4.762006 4.407701 47 H 4.912422 6.912929 6.010021 4.911747 4.850898 48 H 3.563376 5.175710 4.578550 4.426069 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729803 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415850748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991314889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000009 -0.000009 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000213 0.000001273 0.000000744 2 9 0.000000328 0.000001629 0.000001137 3 9 -0.000000993 0.000000079 -0.000000417 4 8 -0.000000179 -0.000000391 -0.000000358 5 7 0.000001280 -0.000000007 0.000000091 6 7 0.000000925 -0.000000910 -0.000000364 7 7 0.000001600 -0.000000712 0.000000188 8 7 -0.000000389 0.000000512 -0.000000431 9 7 -0.000000777 -0.000002625 -0.000002334 10 6 0.000001750 -0.000001411 -0.000000056 11 6 0.000001087 -0.000000814 0.000000356 12 6 0.000000767 0.000000019 0.000000638 13 6 -0.000000135 0.000000852 -0.000000006 14 6 -0.000000713 0.000000884 0.000000462 15 6 -0.000001053 0.000001247 0.000000179 16 6 -0.000000043 0.000000965 0.000000407 17 6 -0.000000129 0.000001005 0.000000423 18 6 -0.000000081 -0.000000219 0.000000213 19 6 0.000000318 -0.000002688 -0.000000861 20 6 -0.000000005 -0.000000571 -0.000000105 21 6 0.000000352 -0.000000777 -0.000000302 22 6 0.000000441 -0.000001397 -0.000000757 23 6 -0.000000274 -0.000001486 -0.000001149 24 6 -0.000000482 -0.000001644 -0.000000978 25 6 -0.000000470 -0.000001045 -0.000000691 26 6 -0.000000212 0.000000515 0.000000324 27 6 -0.000000639 0.000000420 -0.000000092 28 6 -0.000000791 0.000000443 0.000000314 29 6 -0.000000627 0.000000908 0.000000351 30 6 -0.000000104 0.000001398 0.000000577 31 6 0.000000255 0.000001215 0.000001085 32 1 0.000001739 -0.000001735 -0.000000265 33 1 0.000001378 0.000000104 0.000000707 34 1 -0.000000336 -0.000000405 -0.000000134 35 1 -0.000000090 0.000001456 0.000000748 36 1 0.000000301 0.000000832 0.000000448 37 1 0.000000626 -0.000000329 0.000000031 38 1 0.000000541 -0.000001408 -0.000000665 39 1 -0.000000836 -0.000001927 -0.000001440 40 1 -0.000000783 -0.000000833 -0.000000853 41 1 -0.000000667 -0.000000174 -0.000000430 42 1 -0.000000621 0.000001180 0.000000433 43 1 0.000000051 0.000001872 0.000001078 44 1 0.000001027 0.000000871 0.000000731 45 1 0.000000788 0.000000116 0.000000514 46 1 -0.000001490 0.000000661 -0.000000184 47 1 -0.000001489 0.000001646 0.000000389 48 1 -0.000001356 0.000001409 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000843 RMS 0.000000134 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= -4.48D-10 DEPred=-3.73D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00352 0.00463 0.00588 0.00793 Eigenvalues --- 0.00880 0.00976 0.01181 0.01280 0.01523 Eigenvalues --- 0.01686 0.01752 0.01830 0.01947 0.01980 Eigenvalues --- 0.02041 0.02070 0.02088 0.02140 0.02168 Eigenvalues --- 0.02193 0.02212 0.02283 0.02302 0.02343 Eigenvalues --- 0.02417 0.02467 0.02567 0.02756 0.02917 Eigenvalues --- 0.03271 0.03531 0.03676 0.04381 0.04546 Eigenvalues --- 0.04885 0.05048 0.05423 0.05462 0.05542 Eigenvalues --- 0.05661 0.05908 0.06314 0.06655 0.07146 Eigenvalues --- 0.07556 0.07955 0.08487 0.09819 0.11090 Eigenvalues --- 0.12405 0.12910 0.13740 0.14126 0.14321 Eigenvalues --- 0.14565 0.14974 0.15260 0.15355 0.15574 Eigenvalues --- 0.15756 0.15834 0.15953 0.16018 0.16516 Eigenvalues --- 0.17071 0.17625 0.18470 0.18528 0.19754 Eigenvalues --- 0.20638 0.21477 0.21767 0.22022 0.22147 Eigenvalues --- 0.22347 0.23131 0.23333 0.23893 0.24433 Eigenvalues --- 0.24690 0.24944 0.25289 0.25836 0.26961 Eigenvalues --- 0.28426 0.28618 0.29847 0.30418 0.31253 Eigenvalues --- 0.32002 0.32223 0.33240 0.33463 0.34030 Eigenvalues --- 0.34163 0.34372 0.34683 0.34809 0.35073 Eigenvalues --- 0.35304 0.35453 0.35494 0.35578 0.35684 Eigenvalues --- 0.35877 0.35975 0.36248 0.36516 0.36653 Eigenvalues --- 0.37118 0.37483 0.39234 0.39434 0.40540 Eigenvalues --- 0.41501 0.42083 0.42424 0.43475 0.44261 Eigenvalues --- 0.44882 0.45323 0.45861 0.46782 0.47222 Eigenvalues --- 0.47669 0.48526 0.49485 0.50033 0.50256 Eigenvalues --- 0.51526 0.52010 0.52047 0.53459 0.58075 Eigenvalues --- 0.60960 0.65902 1.24259 Eigenvalue 1 is 4.66D-10 Eigenvector: D58 D61 D59 D55 D62 1 -0.28824 -0.28602 -0.28062 -0.27870 -0.27840 D56 D57 D60 D54 D63 1 -0.27109 -0.26873 -0.26651 -0.25920 0.12342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-1.16788488D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.32268 0.01623 -0.01248 0.00226 0.67131 Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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3.10759 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.768420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926208 6.673686 2 9 0 -2.014836 10.809360 2.836361 3 9 0 2.403559 9.481232 -0.007304 4 8 0 1.073320 8.394739 4.462050 5 7 0 1.118731 11.163831 5.087792 6 7 0 2.143235 10.900674 5.930142 7 7 0 2.713909 12.533204 4.472621 8 7 0 -0.509835 7.358288 6.485083 9 7 0 3.787405 4.284651 11.983389 10 6 0 3.070927 11.746351 5.522156 11 6 0 1.479647 12.132289 4.227384 12 6 0 -0.105595 10.394865 5.142200 13 6 0 -0.065296 9.168649 4.189084 14 6 0 -1.364279 8.316392 4.369070 15 6 0 -1.369626 7.100463 3.431406 16 6 0 -1.497271 7.857336 5.797627 17 6 0 -2.208361 7.236605 8.038620 18 6 0 -0.889753 7.008699 7.764420 19 6 0 2.997213 4.747622 11.271982 20 6 0 0.110849 6.432127 8.681619 21 6 0 -0.107473 6.402886 10.064230 22 6 0 0.833236 5.848458 10.917196 23 6 0 2.017882 5.319984 10.391900 24 6 0 2.251842 5.352226 9.013042 25 6 0 1.301849 5.905462 8.168708 26 6 0 0.057831 9.654020 2.747346 27 6 0 1.183265 9.331015 1.991468 28 6 0 1.306140 9.807522 0.696400 29 6 0 0.343034 10.607139 0.103594 30 6 0 -0.785390 10.935813 0.846441 31 6 0 -0.906451 10.458283 2.140039 32 1 0 4.037449 11.801972 6.002462 33 1 0 0.820447 12.508973 3.458571 34 1 0 0.916328 7.957462 5.317655 35 1 0 -2.220438 8.952058 4.132488 36 1 0 -2.756611 7.023012 8.943955 37 1 0 -1.010515 6.831395 10.484951 38 1 0 0.658961 5.831185 11.986851 39 1 0 3.171048 4.943596 8.609179 40 1 0 1.477138 5.927186 7.099630 41 1 0 1.959035 8.713499 2.423649 42 1 0 0.474329 10.962672 -0.911099 43 1 0 -1.570791 11.558094 0.434475 44 1 0 -0.944902 11.045780 4.894984 45 1 0 -0.214875 10.059256 6.173893 46 1 0 -0.487732 6.482554 3.612509 47 1 0 -2.263857 6.495576 3.598403 48 1 0 -1.361989 7.422340 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898231 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651718 4.243815 4.788019 0.000000 5 N 5.467740 3.874769 5.517421 2.839275 0.000000 6 N 5.980966 5.183568 6.110307 3.095113 1.352188 7 N 7.656867 5.292449 5.429602 4.451801 2.190482 8 N 2.553377 5.242909 7.426025 2.770067 4.368845 9 N 9.349628 12.645392 13.141393 8.990530 10.099218 10 C 7.258084 5.827215 6.012577 4.043212 2.083044 11 C 6.608481 3.987041 5.080777 3.766888 1.344795 12 C 4.095317 3.022235 5.800687 2.419286 1.446804 13 C 4.035230 2.884873 4.878794 1.403530 2.488041 14 C 2.848385 2.997884 5.891188 2.440630 3.845752 15 C 3.718420 3.811337 5.632914 2.950485 5.044452 16 C 1.733993 4.213243 7.179884 2.946270 4.275540 17 C 1.718384 6.313916 9.541753 4.990247 5.932961 18 C 2.539956 6.324287 8.795398 4.084166 5.335116 19 C 8.192654 11.533646 12.246705 7.961030 9.107175 20 C 3.986521 7.605639 9.489518 4.752153 6.026644 21 C 4.705035 8.677392 10.826694 6.061862 6.995363 22 C 6.079277 9.900604 11.619281 6.943350 7.894090 23 C 6.761466 10.172622 11.207506 6.746068 7.943084 24 C 6.292605 9.280961 9.921610 5.599761 7.103962 25 C 4.975589 7.967593 8.991500 4.470799 6.097214 26 C 5.263416 2.374591 3.622209 2.357374 2.980390 27 C 6.428865 3.623147 2.346652 2.644329 3.598694 28 C 7.598825 4.075781 1.343872 4.028681 4.599893 29 C 7.840702 3.615033 2.350686 4.942082 5.074824 30 C 6.919831 2.342500 3.607504 4.794214 4.654753 31 C 5.596007 1.355226 4.064711 3.683673 3.645327 32 H 8.055224 6.902147 6.646256 4.771600 3.124542 33 H 6.773050 3.363727 4.866801 4.242386 2.133716 34 H 4.137100 4.783499 5.734887 0.973611 3.220963 35 H 2.847019 2.274156 6.228905 3.356793 4.117596 36 H 2.454656 7.224221 10.620510 6.052891 6.858181 37 H 4.432948 8.679504 11.347465 6.562145 7.241064 38 H 6.778575 10.754668 12.658050 7.960285 8.731868 39 H 7.115229 9.727591 9.768469 5.788742 7.436632 40 H 4.914427 7.362402 7.999876 3.634380 5.621245 41 H 6.572394 4.511609 2.587770 2.245256 3.715898 42 H 8.874975 4.501433 2.594886 5.985298 6.036755 43 H 7.357885 2.554767 4.505994 5.763636 5.389094 44 H 4.133585 2.332076 6.139416 3.359862 2.075980 45 H 3.537323 3.865441 6.737768 2.713019 2.044066 46 H 4.210320 4.653569 5.518576 2.610566 5.164449 47 H 3.469064 4.387648 6.610601 3.935666 5.954225 48 H 4.613158 3.478427 4.914692 3.343564 5.238653 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460408 6.420458 0.000000 9 N 9.116845 11.207259 7.625280 0.000000 10 C 1.319937 1.359457 5.744926 9.896355 0.000000 11 C 2.203772 1.320710 5.643255 11.272391 2.087476 12 C 2.435966 3.601449 3.344778 9.964538 3.472920 13 C 3.302848 4.373169 2.957471 9.972359 4.272883 14 C 4.627971 5.867183 2.474984 10.038558 5.724096 15 C 5.746780 6.875613 3.182869 10.375942 6.758256 16 C 4.746868 6.430663 1.302565 8.885693 6.005727 17 C 6.066916 8.062199 2.305054 7.760440 7.385207 18 C 5.264130 7.371735 1.379585 6.862648 6.569633 19 C 8.192959 10.340544 6.483006 1.159675 9.058042 20 C 5.627533 7.855872 2.463289 5.387987 6.854578 21 C 6.510489 8.763965 3.726256 4.831166 7.699694 22 C 7.218844 9.473928 4.871043 3.508472 8.300534 23 C 7.146125 9.356969 5.080085 2.595373 8.131513 24 C 6.348334 8.508547 4.247555 3.510076 7.330895 25 C 5.538164 7.718934 2.868361 4.832888 6.652057 26 C 4.004154 4.280307 4.423042 11.315667 4.599584 27 C 4.347243 4.330474 5.191417 11.492860 4.675775 28 C 5.411817 4.865285 6.542580 12.808391 5.491944 29 C 6.105370 5.330963 7.211506 13.891259 6.172521 30 C 5.867034 5.286391 6.683479 13.754273 6.114774 31 C 4.884790 4.780506 5.352259 12.531463 5.377488 32 H 2.098956 2.151017 6.376288 9.609586 1.080719 33 H 3.231881 2.148041 6.120374 12.211259 3.147163 34 H 3.246989 4.988265 1.937998 8.134164 4.363461 35 H 5.105909 6.106396 3.316771 10.932315 6.143110 36 H 6.937422 8.960002 3.347606 7.717573 8.244928 37 H 6.873970 9.084606 4.065371 5.634825 8.089765 38 H 8.036574 10.276358 5.828172 3.489834 9.088402 39 H 6.612142 8.655764 4.887886 3.492763 7.471092 40 H 5.152375 7.215972 2.524635 5.646800 6.236286 41 H 4.136805 4.399803 4.942384 10.693281 4.476074 42 H 7.042135 6.038768 8.286354 14.894303 6.981636 43 H 6.665474 5.967924 7.441361 14.662560 6.889520 44 H 3.260245 3.972118 4.039219 10.879021 4.124443 45 H 2.515568 4.194344 2.734788 9.116719 3.750673 46 H 5.640319 6.899323 3.003178 9.652938 6.634634 47 H 6.653147 7.873714 3.486228 10.574211 7.728609 48 H 6.077388 6.861557 4.185596 11.333116 6.940672 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342376 1.553595 0.000000 14 C 4.761204 2.549915 1.563999 0.000000 15 C 5.837055 3.921438 2.559833 1.535488 0.000000 16 C 5.440858 2.967389 2.521410 1.506385 2.487599 17 C 7.217662 4.773414 4.810868 3.917144 4.684915 18 C 6.661521 4.353970 4.257716 3.669283 4.360471 19 C 10.318075 8.893424 8.893362 8.911168 9.277918 20 C 7.362449 5.317671 5.263312 4.931991 5.495745 21 C 8.331494 6.337371 6.493733 6.138071 6.787783 22 C 9.200977 7.409575 7.556357 7.334694 7.902985 23 C 9.203177 7.604138 7.591231 7.529406 7.943160 24 C 8.334750 6.780054 6.573035 6.590075 6.879391 25 C 7.371501 5.594228 5.324931 5.230494 5.568378 26 C 3.217746 2.512147 1.526221 2.538037 3.004367 27 C 3.596428 3.566517 2.532742 3.629384 3.683210 28 C 4.231133 4.701394 3.806289 4.779446 4.687019 29 C 4.541323 5.062991 4.350542 5.133880 5.128774 30 C 4.241783 4.382726 3.848982 4.427797 4.661897 31 C 3.585076 3.107791 2.563061 3.125041 3.627274 32 H 3.130872 4.459239 5.201466 6.632941 7.612554 33 H 1.080513 2.856854 3.532132 4.814538 5.835164 34 H 4.351459 2.648781 1.924639 2.495960 3.085121 35 H 4.879908 2.752049 2.166737 1.092269 2.154948 36 H 8.142275 5.731546 5.869901 4.953887 5.684885 37 H 8.570737 6.485536 6.781898 6.303520 7.067804 38 H 10.029296 8.262020 8.512837 8.264403 8.883798 39 H 8.587100 7.243802 6.918255 7.065655 7.216588 40 H 6.837624 5.128033 4.621414 4.608461 4.789208 41 H 3.895047 3.805287 2.724305 3.871275 3.833725 42 H 5.364948 6.107466 5.433376 6.185746 6.097063 43 H 4.901125 5.065825 4.698196 5.102188 5.375178 44 H 2.739459 1.090525 2.189890 2.811053 4.229417 45 H 3.310252 1.090397 2.180601 2.759727 4.196325 46 H 6.013997 4.218075 2.779568 2.168797 1.091947 47 H 6.795733 4.716552 3.511111 2.172220 1.092441 48 H 5.800270 4.242872 2.824211 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035113 2.503617 3.719898 1.400048 22 C 5.973010 4.411854 3.775559 2.453673 2.420810 23 C 6.316787 5.203123 4.267289 1.435699 2.792615 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155347 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243164 5.750362 10.265579 6.752702 27 C 4.883016 7.242771 6.558775 10.508370 7.369650 28 C 6.138799 8.536365 7.912790 11.845051 8.751327 29 C 6.585602 8.990815 8.553174 12.888425 9.542911 30 C 5.873503 8.211968 7.955598 12.700145 9.081654 31 C 4.526803 6.845980 6.597998 11.456117 7.748361 32 H 6.799650 7.999917 7.096287 8.866442 7.171562 33 H 5.699187 7.612385 7.191532 11.226142 8.044365 34 H 2.462897 4.205588 3.185709 7.077228 3.780436 35 H 2.119923 4.266239 4.328776 9.791503 5.699083 36 H 3.490188 1.079737 2.208318 6.610870 2.939438 37 H 4.822914 2.753827 2.728976 4.585129 2.160759 38 H 6.860111 5.077919 4.649084 2.674429 3.403839 39 H 6.179637 5.875497 4.633398 2.675657 3.403791 40 H 3.777275 4.022335 2.685850 4.594618 2.150442 41 H 4.905384 7.146769 6.288543 9.751870 6.912498 42 H 7.650968 10.058721 9.631160 13.907524 10.614998 43 H 6.516473 8.769538 8.653838 13.590465 9.854889 44 H 3.359472 5.097901 4.953254 9.791484 6.061271 45 H 2.575766 3.926646 3.505872 8.032526 4.421634 46 H 2.771991 4.808287 4.204381 8.591994 5.104578 47 H 2.697893 4.501970 4.416690 9.466679 5.610912 48 H 3.440269 5.717018 5.413293 10.251248 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399503 0.000000 24 C 2.788414 2.425798 1.398938 0.000000 25 C 2.413840 2.788734 2.407918 1.386166 0.000000 26 C 8.008370 9.045994 9.003603 7.910629 6.707490 27 C 8.683860 9.587458 9.346240 8.140953 7.064472 28 C 10.067079 10.970984 10.707347 9.482116 8.429796 29 C 10.820951 11.824523 11.687958 10.518361 9.384624 30 C 10.294398 11.398300 11.424169 10.348651 9.125600 31 C 8.937417 10.065560 10.151210 9.126051 7.870808 32 H 7.926442 8.358585 8.084676 7.338338 6.851640 33 H 9.043233 9.999686 10.059148 9.171699 8.125484 34 H 5.098514 5.984118 5.823888 4.714524 3.533813 35 H 6.793266 8.061608 8.386630 7.535243 6.162737 36 H 2.942364 4.261486 5.271872 5.280237 4.280306 37 H 1.084486 2.133639 3.385884 3.872652 3.401376 38 H 2.147262 1.083896 2.156818 3.407377 3.872601 39 H 3.872390 3.407505 2.156282 1.083985 2.147815 40 H 3.395016 3.872289 3.391185 2.142869 1.083571 41 H 8.245475 9.034170 8.660971 7.402971 6.428271 42 H 11.899075 12.891570 12.727147 11.537990 10.426075 43 H 11.020420 12.176483 12.285883 11.256871 10.001134 44 H 6.998490 8.151134 8.472244 7.719724 6.495231 45 H 5.339972 6.428708 6.725882 6.025080 4.851159 46 H 6.463409 7.450201 7.320506 6.160249 4.928954 47 H 6.816561 7.973423 8.115843 7.142626 5.826678 48 H 7.844932 8.947025 8.939319 7.825659 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405871 1.385409 0.000000 29 C 2.824749 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390392 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384227 32 H 5.571969 5.508182 6.292231 7.062080 7.112985 33 H 3.039438 3.519012 3.894011 3.885970 3.446269 34 H 3.197157 3.608521 4.993062 5.876725 5.635439 35 H 2.757150 4.038907 4.997526 5.053976 4.097896 36 H 7.296660 8.317847 9.606331 10.030242 9.206815 37 H 8.305366 9.121405 10.489992 11.129282 10.478444 38 H 10.017179 10.603367 11.987676 12.810986 12.339048 39 H 8.138876 8.185037 9.473528 10.602753 10.574506 40 H 5.903058 6.145383 7.489165 8.493096 8.325127 41 H 2.145678 1.081631 2.146287 3.402938 3.867575 42 H 3.907718 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868971 3.377846 2.162527 1.083423 44 H 2.748603 3.987470 4.922253 4.980823 4.053175 45 H 3.461186 4.469654 5.690324 6.120455 5.429142 46 H 3.332317 3.678822 4.772533 5.478582 5.250833 47 H 4.011272 4.743903 5.668817 5.992874 5.429076 48 H 2.669394 3.205982 3.958324 4.273988 3.879728 31 32 33 34 35 31 C 0.000000 32 H 6.416071 0.000000 33 H 2.987647 4.161770 0.000000 34 H 4.435525 4.999061 4.917483 0.000000 35 H 2.822256 7.126006 4.727874 3.497592 0.000000 36 H 7.843307 8.811930 8.542866 5.245353 5.211422 37 H 9.099599 8.383394 9.217230 5.628650 6.805506 38 H 10.991828 9.103703 10.832844 7.004675 8.928707 39 H 9.428020 7.388028 9.449287 5.000128 8.073207 40 H 7.128105 6.501698 7.550396 2.758978 5.623687 41 H 3.366856 5.163949 4.095494 3.167665 4.521619 42 H 3.386798 7.822887 4.648102 6.929937 6.061527 43 H 2.135388 7.906599 3.970812 6.557116 4.570423 44 H 2.817153 5.159667 2.705675 3.630501 2.567501 45 H 4.112114 4.598773 3.800787 2.535804 3.068469 46 H 4.260272 7.381419 6.168692 2.655986 3.061226 47 H 4.435362 8.581597 6.759692 3.899554 2.514247 48 H 3.079899 7.835940 5.637706 3.749934 2.474152 36 37 38 39 40 36 H 0.000000 37 H 2.336715 0.000000 38 H 4.727135 2.458307 0.000000 39 H 6.290723 4.956589 4.301984 0.000000 40 H 4.746262 4.297256 4.956164 2.472958 0.000000 41 H 8.222497 8.794608 10.072376 7.344517 5.464482 42 H 11.094232 12.212377 13.882484 11.581764 9.514910 43 H 9.715163 11.120597 13.085362 11.535269 9.242364 44 H 5.988248 7.000934 8.947568 8.244571 6.076738 45 H 4.832437 5.444020 7.240902 6.600385 4.560033 46 H 5.819298 6.901120 8.477547 6.381362 4.040936 47 H 5.394063 7.007723 8.907881 7.553457 5.155260 48 H 6.714875 8.126439 9.937839 8.087027 5.700778 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950577 2.519446 0.000000 44 H 4.469886 5.977601 4.533248 0.000000 45 H 4.538863 7.175533 6.084895 1.772506 0.000000 46 H 3.518120 6.438947 6.085559 4.762014 4.407714 47 H 4.912439 6.912903 6.009982 4.911733 4.850907 48 H 3.563368 5.175690 4.578533 4.426058 4.754453 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774204 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414354475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989818502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000019 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2209 1158. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000000300 0.000001464 -0.000000233 2 9 0.000000226 0.000001625 0.000000950 3 9 -0.000001304 0.000000240 -0.000000064 4 8 -0.000000593 0.000000517 -0.000000226 5 7 0.000001959 -0.000000942 0.000001504 6 7 0.000000594 -0.000000682 -0.000000054 7 7 0.000002271 -0.000000767 0.000000828 8 7 -0.000001176 -0.000000523 0.000000552 9 7 -0.000001191 -0.000002668 -0.000002961 10 6 0.000001190 -0.000001458 -0.000000994 11 6 0.000001658 0.000000190 0.000000340 12 6 0.000000266 0.000000322 0.000001155 13 6 -0.000000110 -0.000001060 -0.000000729 14 6 -0.000000010 0.000001276 0.000001134 15 6 -0.000000881 0.000001783 0.000000792 16 6 -0.000000424 0.000001174 0.000000077 17 6 0.000000077 -0.000000086 0.000000727 18 6 0.000000788 0.000001109 -0.000000653 19 6 0.000001348 -0.000002629 0.000000420 20 6 -0.000000031 -0.000000853 -0.000000423 21 6 0.000000482 -0.000000676 0.000000428 22 6 0.000000281 -0.000001261 -0.000000930 23 6 -0.000001004 -0.000001306 -0.000002078 24 6 -0.000000031 -0.000001908 -0.000000553 25 6 -0.000001126 -0.000000917 -0.000001346 26 6 -0.000000372 0.000000873 0.000000528 27 6 -0.000000390 0.000000048 0.000000106 28 6 -0.000000662 0.000000484 -0.000000793 29 6 0.000000192 0.000000946 0.000000204 30 6 -0.000000424 0.000001615 0.000001764 31 6 -0.000000189 0.000001653 -0.000000494 32 1 0.000001708 -0.000001931 -0.000000542 33 1 0.000000712 0.000000362 0.000000047 34 1 -0.000000104 -0.000000821 0.000000230 35 1 -0.000000234 0.000001581 0.000000815 36 1 0.000000177 0.000000824 0.000001118 37 1 0.000000234 -0.000000227 -0.000000006 38 1 0.000000541 -0.000001525 -0.000000433 39 1 -0.000000667 -0.000001966 -0.000001500 40 1 -0.000000566 -0.000000676 -0.000000909 41 1 -0.000000890 -0.000000313 -0.000000590 42 1 -0.000000760 0.000001100 0.000000386 43 1 0.000000121 0.000001841 0.000000993 44 1 0.000001239 0.000000806 0.000000645 45 1 0.000001142 0.000000035 0.000000532 46 1 -0.000001497 0.000000691 -0.000000255 47 1 -0.000001323 0.000001419 0.000000310 48 1 -0.000001548 0.000001218 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002961 RMS 0.000001027 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 0.000001493 RMS 0.000000295 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= -1.55D-11 DEPred=-3.77D-11 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00260 0.00402 0.00460 0.00668 Eigenvalues --- 0.00835 0.01031 0.01236 0.01259 0.01553 Eigenvalues --- 0.01677 0.01690 0.01809 0.01955 0.01963 Eigenvalues --- 0.02019 0.02045 0.02082 0.02139 0.02168 Eigenvalues --- 0.02207 0.02217 0.02256 0.02303 0.02334 Eigenvalues --- 0.02437 0.02463 0.02558 0.02565 0.02937 Eigenvalues --- 0.03157 0.03532 0.04059 0.04336 0.04762 Eigenvalues --- 0.04898 0.05012 0.05437 0.05453 0.05573 Eigenvalues --- 0.05686 0.05880 0.06276 0.06742 0.07103 Eigenvalues --- 0.07293 0.08143 0.08254 0.09541 0.11265 Eigenvalues --- 0.11938 0.13106 0.13820 0.14355 0.14532 Eigenvalues --- 0.14645 0.14906 0.15276 0.15370 0.15573 Eigenvalues --- 0.15706 0.15872 0.15926 0.16052 0.16695 Eigenvalues --- 0.17524 0.17641 0.18591 0.18847 0.19904 Eigenvalues --- 0.20466 0.21074 0.21604 0.21887 0.22147 Eigenvalues --- 0.22622 0.23244 0.23299 0.23692 0.24096 Eigenvalues --- 0.24761 0.24943 0.25020 0.26000 0.26439 Eigenvalues --- 0.27457 0.28964 0.29674 0.30232 0.30816 Eigenvalues --- 0.31612 0.32364 0.33365 0.33644 0.34022 Eigenvalues --- 0.34085 0.34328 0.34562 0.34849 0.35097 Eigenvalues --- 0.35278 0.35436 0.35541 0.35589 0.35721 Eigenvalues --- 0.35757 0.35941 0.36064 0.36494 0.36780 Eigenvalues --- 0.36960 0.37228 0.38221 0.39312 0.39659 Eigenvalues --- 0.41081 0.41710 0.42172 0.42794 0.44094 Eigenvalues --- 0.44916 0.45215 0.45330 0.46350 0.46782 Eigenvalues --- 0.47504 0.48288 0.49392 0.49838 0.50548 Eigenvalues --- 0.51084 0.51445 0.52158 0.53819 0.58038 Eigenvalues --- 0.61390 0.65131 1.23861 Eigenvalue 1 is 2.89D-08 Eigenvector: D16 D15 D14 D64 D57 1 -0.30929 -0.30089 -0.23079 -0.19117 -0.16775 D58 D93 D68 D63 D59 1 -0.16237 0.15625 -0.15348 -0.15102 -0.14718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-4.49866806D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16811 0.41634 0.09889 0.12471 0.19196 Iteration 1 RMS(Cart)= 0.00005716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24727 0.00000 0.00000 -0.00001 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00001 0.00001 2.56102 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 -0.00001 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00001 2.54130 R9 2.73406 0.00000 0.00000 0.00001 0.00002 2.73408 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 -0.00001 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93586 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95554 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00002 -0.00001 2.71306 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 -0.00001 -0.00001 2.64360 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61947 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00001 0.00001 2.11099 A5 2.25742 0.00000 0.00000 -0.00001 -0.00002 2.25740 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00001 0.00001 2.12254 A11 2.15100 0.00000 0.00000 0.00000 -0.00001 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 -0.00001 0.00000 1.95462 A16 1.90236 0.00000 0.00000 -0.00001 -0.00002 1.90235 A17 1.85874 0.00000 0.00000 0.00001 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89765 0.00000 0.00000 0.00000 0.00001 1.89766 A21 1.91446 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00001 0.00001 1.86883 A24 1.91553 0.00000 0.00000 -0.00001 -0.00001 1.91552 A25 1.90775 0.00000 0.00000 0.00001 0.00001 1.90776 A26 1.92731 0.00000 0.00000 -0.00001 -0.00001 1.92730 A27 1.94350 0.00000 0.00000 -0.00001 -0.00001 1.94349 A28 1.92679 0.00000 0.00000 -0.00001 -0.00001 1.92678 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 -0.00001 -0.00001 1.92619 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14495 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11042 0.00000 0.00000 -0.00001 -0.00001 2.11041 A44 2.24653 0.00000 0.00000 0.00001 0.00001 2.24654 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11361 0.00000 0.00000 0.00000 -0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08840 A71 2.10164 0.00000 0.00000 0.00000 -0.00001 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 -0.00001 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14092 0.00000 0.00000 -0.00001 -0.00001 3.14092 A85 3.14257 0.00000 0.00001 -0.00003 -0.00002 3.14255 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.12810 0.00000 0.00000 0.00002 0.00002 3.12812 D3 0.00818 0.00000 0.00000 -0.00001 -0.00001 0.00817 D4 -3.11230 0.00000 -0.00001 0.00000 -0.00001 -3.11231 D5 1.24830 0.00000 0.00000 -0.00002 -0.00002 1.24828 D6 -0.86634 0.00000 0.00001 -0.00001 -0.00001 -0.86635 D7 -2.96655 0.00000 0.00000 0.00000 0.00000 -2.96655 D8 0.00556 0.00000 0.00000 0.00001 0.00001 0.00556 D9 3.08553 0.00000 -0.00001 -0.00002 -0.00003 3.08550 D10 -0.00683 0.00000 0.00000 -0.00002 -0.00002 -0.00685 D11 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D12 -3.08009 0.00000 0.00000 0.00001 0.00002 -3.08007 D13 0.06785 0.00000 0.00001 0.00003 0.00003 0.06789 D14 -1.59133 0.00000 0.00000 0.00006 0.00006 -1.59127 D15 2.55000 0.00000 0.00000 0.00008 0.00008 2.55008 D16 0.50559 0.00000 0.00000 0.00008 0.00008 0.50567 D17 1.47518 0.00000 -0.00001 0.00003 0.00002 1.47520 D18 -0.66668 0.00000 -0.00001 0.00004 0.00004 -0.66664 D19 -2.71109 0.00000 -0.00001 0.00004 0.00004 -2.71105 D20 -0.00269 0.00000 0.00000 0.00000 0.00001 -0.00268 D21 3.13201 0.00000 0.00000 -0.00002 -0.00002 3.13199 D22 -0.00121 0.00000 0.00000 -0.00001 -0.00002 -0.00123 D23 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D24 0.00477 0.00000 0.00000 0.00002 0.00002 0.00479 D25 3.13972 0.00000 0.00000 0.00000 0.00001 3.13972 D26 -0.00819 0.00000 -0.00001 0.00000 -0.00001 -0.00820 D27 -3.13623 0.00000 0.00000 -0.00001 -0.00002 -3.13624 D28 0.01490 0.00000 0.00001 -0.00001 0.00000 0.01490 D29 -3.13696 0.00000 0.00001 -0.00001 0.00000 -3.13696 D30 0.94368 0.00000 -0.00001 0.00003 0.00003 0.94371 D31 3.06664 0.00000 -0.00001 0.00003 0.00002 3.06666 D32 -1.10040 0.00000 -0.00001 0.00001 0.00000 -1.10040 D33 3.06948 0.00000 -0.00001 0.00001 0.00000 3.06948 D34 -1.09074 0.00000 -0.00001 0.00000 -0.00001 -1.09075 D35 1.02540 0.00000 -0.00001 -0.00001 -0.00002 1.02538 D36 -1.11839 0.00000 0.00000 0.00002 0.00002 -1.11838 D37 1.00456 0.00000 -0.00001 0.00001 0.00001 1.00457 D38 3.12071 0.00000 0.00000 0.00000 -0.00001 3.12070 D39 -1.03819 0.00000 0.00000 0.00003 0.00003 -1.03816 D40 1.09354 0.00000 0.00000 0.00001 0.00001 1.09356 D41 -3.12669 0.00000 0.00000 0.00002 0.00002 -3.12666 D42 3.13099 0.00000 0.00001 0.00002 0.00003 3.13102 D43 -1.02046 0.00000 0.00001 0.00001 0.00001 -1.02045 D44 1.04249 0.00000 0.00001 0.00002 0.00002 1.04252 D45 1.02665 0.00000 0.00001 0.00003 0.00003 1.02669 D46 -3.12480 0.00000 0.00001 0.00001 0.00002 -3.12478 D47 -1.06185 0.00000 0.00001 0.00002 0.00003 -1.06182 D48 -0.03074 0.00000 0.00001 -0.00001 -0.00001 -0.03075 D49 -3.13925 0.00000 0.00001 -0.00001 0.00000 -3.13925 D50 2.04195 0.00000 0.00000 0.00001 0.00002 2.04196 D51 -1.06656 0.00000 0.00000 0.00002 0.00002 -1.06654 D52 -2.13225 0.00000 0.00000 0.00000 0.00000 -2.13225 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00528 0.00000 -0.00002 0.00001 -0.00001 1.00527 D55 3.10228 0.00000 -0.00002 0.00001 -0.00001 3.10227 D56 -1.08950 0.00000 -0.00002 0.00001 -0.00001 -1.08951 D57 -1.13323 0.00000 -0.00002 0.00004 0.00001 -1.13322 D58 0.96377 0.00000 -0.00002 0.00004 0.00001 0.96378 D59 3.05518 0.00000 -0.00002 0.00003 0.00001 3.05519 D60 3.08317 0.00000 -0.00002 0.00002 0.00000 3.08318 D61 -1.10301 0.00000 -0.00002 0.00002 0.00000 -1.10301 D62 0.98840 0.00000 -0.00002 0.00002 0.00000 0.98840 D63 2.36832 0.00000 0.00000 0.00003 0.00003 2.36835 D64 -0.78805 0.00000 0.00000 0.00004 0.00004 -0.78802 D65 -1.76647 0.00000 0.00000 0.00001 0.00001 -1.76646 D66 1.36034 0.00000 0.00000 0.00002 0.00002 1.36036 D67 0.30833 0.00000 0.00000 0.00002 0.00002 0.30835 D68 -2.84805 0.00000 0.00000 0.00003 0.00003 -2.84802 D69 -0.01461 0.00000 -0.00001 0.00002 0.00001 -0.01460 D70 3.13813 0.00000 0.00000 0.00001 0.00001 3.13814 D71 3.10378 0.00000 0.00000 0.00000 0.00001 3.10378 D72 -0.02667 0.00000 0.00001 0.00000 0.00001 -0.02666 D73 2.83218 0.00000 0.00000 -0.00001 -0.00001 2.83217 D74 -0.30762 0.00000 0.00001 -0.00001 0.00000 -0.30762 D75 -0.32107 0.00000 0.00000 -0.00001 -0.00001 -0.32108 D76 2.82231 0.00000 0.00000 0.00000 0.00000 2.82231 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13160 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 -0.00001 -0.00001 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 -0.00001 -0.00001 -3.13525 D82 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00038 D83 0.00811 0.00000 0.00000 -0.00001 -0.00001 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00001 0.00001 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00002 0.00002 3.13875 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00693 0.00000 0.00000 0.00003 0.00003 0.00696 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 -0.00004 -0.00004 3.14082 D94 0.00209 0.00000 0.00000 -0.00001 -0.00001 0.00208 D95 -0.00456 0.00000 0.00000 -0.00002 -0.00002 -0.00458 D96 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D97 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D98 -3.13564 0.00000 0.00000 0.00002 0.00001 -3.13562 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00001 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 -0.00001 -0.00001 3.10758 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13969 0.00000 0.00000 -0.00001 -0.00001 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 -0.00001 0.00460 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00001 0.00002 -3.14069 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00100 D116 3.13970 0.00000 0.00000 -0.00001 0.00000 3.13970 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00055 D118 3.14121 0.00000 0.00000 -0.00003 -0.00003 3.14118 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00049 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00001 0.00002 0.00092 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00003 0.00003 -3.13972 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.266311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992113 7.926152 6.673636 2 9 0 -2.014818 10.809389 2.836424 3 9 0 2.403529 9.481269 -0.007316 4 8 0 1.073312 8.394673 4.462025 5 7 0 1.118746 11.163771 5.087827 6 7 0 2.143291 10.900561 5.930105 7 7 0 2.713896 12.533169 4.472643 8 7 0 -0.509841 7.358281 6.485059 9 7 0 3.787391 4.284738 11.983414 10 6 0 3.070969 11.746251 5.522112 11 6 0 1.479626 12.132268 4.227442 12 6 0 -0.105584 10.394797 5.142227 13 6 0 -0.065287 9.168612 4.189078 14 6 0 -1.364285 8.316369 4.369043 15 6 0 -1.369620 7.100442 3.431376 16 6 0 -1.497280 7.857306 5.797594 17 6 0 -2.208371 7.236589 8.038586 18 6 0 -0.889760 7.008698 7.764399 19 6 0 2.997206 4.747696 11.271995 20 6 0 0.110849 6.432149 8.681607 21 6 0 -0.107481 6.402928 10.064220 22 6 0 0.833228 5.848520 10.917195 23 6 0 2.017889 5.320059 10.391910 24 6 0 2.251860 5.352298 9.013059 25 6 0 1.301857 5.905495 8.168712 26 6 0 0.057831 9.654010 2.747355 27 6 0 1.183250 9.331010 1.991457 28 6 0 1.306121 9.807548 0.696400 29 6 0 0.343021 10.607196 0.103623 30 6 0 -0.785388 10.935876 0.846491 31 6 0 -0.906444 10.458305 2.140075 32 1 0 4.037515 11.801854 6.002373 33 1 0 0.820387 12.508992 3.458685 34 1 0 0.916318 7.957381 5.317623 35 1 0 -2.220440 8.952040 4.132455 36 1 0 -2.756630 7.023006 8.943915 37 1 0 -1.010530 6.831431 10.484932 38 1 0 0.658946 5.831260 11.986849 39 1 0 3.171070 4.943674 8.609203 40 1 0 1.477153 5.927203 7.099635 41 1 0 1.959018 8.713472 2.423609 42 1 0 0.474312 10.962757 -0.911059 43 1 0 -1.570770 11.558201 0.434556 44 1 0 -0.944885 11.045727 4.895017 45 1 0 -0.214867 10.059173 6.173915 46 1 0 -0.487730 6.482532 3.612491 47 1 0 -2.263856 6.495558 3.598365 48 1 0 -1.361972 7.422320 2.387621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898200 0.000000 3 F 8.727340 5.419645 0.000000 4 O 4.651711 4.243817 4.788025 0.000000 5 N 5.467736 3.874742 5.517423 2.839296 0.000000 6 N 5.980997 5.183537 6.110244 3.095091 1.352185 7 N 7.656861 5.292387 5.429590 4.451829 2.190480 8 N 2.553373 5.242866 7.426017 2.770044 4.368789 9 N 9.349615 12.645321 13.141408 8.990499 10.099103 10 C 7.258108 5.827166 6.012503 4.043204 2.083041 11 C 6.608459 3.986989 5.080803 3.766927 1.344798 12 C 4.095299 3.022216 5.800688 2.419291 1.446812 13 C 4.035226 2.884874 4.878783 1.403527 2.488041 14 C 2.848375 2.997877 5.891174 2.440626 3.845750 15 C 3.718404 3.811370 5.632903 2.950455 5.044446 16 C 1.733989 4.213214 7.179870 2.946260 4.275520 17 C 1.718382 6.313862 9.541737 4.990229 5.932912 18 C 2.539956 6.324236 8.795391 4.084146 5.335051 19 C 8.192644 11.533576 12.246715 7.960998 9.107062 20 C 3.986523 7.605581 9.489515 4.752126 6.026555 21 C 4.705037 8.677320 10.826689 6.061840 6.995266 22 C 6.079275 9.900528 11.619280 6.943324 7.893982 23 C 6.761464 10.172554 11.207510 6.746036 7.942967 24 C 6.292605 9.280906 9.921621 5.599726 7.103846 25 C 4.975589 7.967548 8.991511 4.470768 6.097118 26 C 5.263396 2.374597 3.622202 2.357377 2.980390 27 C 6.428849 3.623150 2.346646 2.644338 3.598706 28 C 7.598804 4.075785 1.343867 4.028691 4.599900 29 C 7.840675 3.615036 2.350683 4.942090 5.074821 30 C 6.919805 2.342505 3.607500 4.794222 4.654738 31 C 5.595980 1.355233 4.064702 3.683675 3.645315 32 H 8.055267 6.902098 6.646156 4.771589 3.124541 33 H 6.772998 3.363666 4.866889 4.242439 2.133715 34 H 4.137098 4.783499 5.734894 0.973611 3.220982 35 H 2.847021 2.274143 6.228874 3.356796 4.117603 36 H 2.454646 7.224156 10.620491 6.052872 6.858126 37 H 4.432952 8.679426 11.347454 6.562128 7.240976 38 H 6.778571 10.754584 12.658046 7.960261 8.731758 39 H 7.115224 9.727540 9.768484 5.788701 7.436514 40 H 4.914429 7.362376 7.999894 3.634347 5.621163 41 H 6.572389 4.511613 2.587760 2.245272 3.715922 42 H 8.874947 4.501435 2.594886 5.985306 6.036749 43 H 7.357862 2.554774 4.505990 5.763644 5.389063 44 H 4.133568 2.332042 6.139403 3.359865 2.075977 45 H 3.537316 3.865423 6.737772 2.713030 2.044076 46 H 4.210295 4.653598 5.518587 2.610526 5.164435 47 H 3.469041 4.387678 6.610589 3.935637 5.954218 48 H 4.613148 3.478487 4.914671 3.343536 5.238658 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460363 6.420418 0.000000 9 N 9.116728 11.207171 7.625272 0.000000 10 C 1.319938 1.359458 5.744889 9.896255 0.000000 11 C 2.203773 1.320707 5.643206 11.272294 2.087475 12 C 2.435978 3.601450 3.344705 9.964432 3.472928 13 C 3.302823 4.373158 2.957441 9.972313 4.272857 14 C 4.627964 5.867171 2.474981 10.038548 5.724084 15 C 5.746746 6.875598 3.182872 10.375948 6.758220 16 C 4.746864 6.430644 1.302563 8.885683 6.005721 17 C 6.066906 8.062160 2.305050 7.760428 7.385196 18 C 5.264089 7.371687 1.379586 6.862636 6.569599 19 C 8.192845 10.340457 6.483000 1.159672 9.057945 20 C 5.627458 7.855805 2.463291 5.387974 6.854517 21 C 6.510421 8.763889 3.726256 4.831155 7.699636 22 C 7.218757 9.473843 4.871042 3.508463 8.300460 23 C 7.146008 9.356875 5.080084 2.595363 8.131412 24 C 6.348198 8.508453 4.247558 3.510064 7.330777 25 C 5.538055 7.718863 2.868366 4.832875 6.651968 26 C 4.004114 4.280286 4.423014 11.315630 4.599538 27 C 4.347197 4.330471 5.191405 11.492851 4.675724 28 C 5.411765 4.865270 6.542569 12.808389 5.491881 29 C 6.105319 5.330924 7.211487 13.891241 6.172452 30 C 5.866987 5.286332 6.683454 13.754235 6.114705 31 C 4.884752 4.780460 5.352226 12.531414 5.377434 32 H 2.098960 2.151014 6.376267 9.609498 1.080719 33 H 3.231880 2.148039 6.120317 12.211162 3.147161 34 H 3.246984 4.988297 1.937978 8.134134 4.363470 35 H 5.105921 6.106380 3.316770 10.932305 6.143108 36 H 6.937414 8.959956 3.347602 7.717569 8.244919 37 H 6.873926 9.084535 4.065372 5.634815 8.089727 38 H 8.036494 10.276269 5.828169 3.489830 9.088333 39 H 6.611989 8.655667 4.887885 3.492757 7.470958 40 H 5.152264 7.215913 2.524645 5.646785 6.236197 41 H 4.136765 4.399825 4.942386 10.693292 4.476036 42 H 7.042080 6.038723 8.286336 14.894289 6.981560 43 H 6.665419 5.967836 7.441337 14.662513 6.889436 44 H 3.260263 3.972097 4.039153 10.878914 4.124447 45 H 2.515608 4.194357 2.734710 9.116603 3.750706 46 H 5.640265 6.899310 3.003177 9.652943 6.634586 47 H 6.653120 7.873698 3.486239 10.574231 7.728579 48 H 6.077354 6.861545 4.185597 11.333119 6.940633 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342377 1.553592 0.000000 14 C 4.761194 2.549903 1.564002 0.000000 15 C 5.837053 3.921424 2.559828 1.535489 0.000000 16 C 5.440831 2.967352 2.521398 1.506381 2.487594 17 C 7.217605 4.773351 4.810845 3.917135 4.684914 18 C 6.661458 4.353893 4.257688 3.669280 4.360478 19 C 10.317978 8.893318 8.893316 8.911160 9.277924 20 C 7.362370 5.317577 5.263276 4.931988 5.495755 21 C 8.331400 6.337273 6.493696 6.138066 6.787793 22 C 9.200876 7.409471 7.556316 7.334687 7.902995 23 C 9.203075 7.604030 7.591186 7.529402 7.943174 24 C 8.334655 6.779947 6.572992 6.590076 6.879412 25 C 7.371425 5.594134 5.324895 5.230498 5.568397 26 C 3.217750 2.512147 1.526216 2.538025 3.004365 27 C 3.596458 3.566524 2.532737 3.629374 3.683198 28 C 4.231156 4.701399 3.806284 4.779434 4.687015 29 C 4.541321 5.062992 4.350538 5.133867 5.128781 30 C 4.241753 4.382721 3.848980 4.427789 4.661921 31 C 3.585050 3.107785 2.563058 3.125029 3.627290 32 H 3.130870 4.459252 5.201441 6.632934 7.612516 33 H 1.080512 2.856844 3.532143 4.814523 5.835177 34 H 4.351493 2.648782 1.924641 2.495962 3.085090 35 H 4.879894 2.752054 2.166748 1.092270 2.154953 36 H 8.142207 5.731478 5.869875 4.953873 5.684881 37 H 8.570644 6.485445 6.781864 6.303513 7.067812 38 H 10.029188 8.261914 8.512794 8.264393 8.883806 39 H 8.587007 7.243695 6.918209 7.065654 7.216606 40 H 6.837567 5.127953 4.621384 4.608472 4.789231 41 H 3.895098 3.805301 2.724305 3.871272 3.833704 42 H 5.364942 6.107466 5.433371 6.185733 6.097073 43 H 4.901067 5.065812 4.698197 5.102187 5.375222 44 H 2.739431 1.090527 2.189887 2.811040 4.229411 45 H 3.310254 1.090396 2.180608 2.759727 4.196315 46 H 6.013998 4.218051 2.779557 2.168797 1.091946 47 H 6.795726 4.716536 3.511106 2.172217 1.092442 48 H 5.800279 4.242875 2.824212 2.173790 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431663 0.000000 18 C 2.226553 1.365961 0.000000 19 C 7.735576 6.614193 5.702969 0.000000 20 C 3.596482 2.537593 1.474753 4.228303 0.000000 21 C 4.717081 3.035115 2.503616 3.719891 1.400050 22 C 5.973007 4.411854 3.775556 2.453670 2.420808 23 C 6.316785 5.203124 4.267287 1.435691 2.792612 24 C 5.538080 4.939009 3.764650 2.454358 2.420717 25 C 4.155350 3.756387 2.486706 3.720896 1.399616 26 C 3.866584 6.243134 5.750334 10.265541 6.752670 27 C 4.883004 7.242753 6.558763 10.508358 7.369637 28 C 6.138785 8.536344 7.912779 11.845045 8.751316 29 C 6.585583 8.990785 8.553153 12.888404 9.542889 30 C 5.873482 8.211932 7.955568 12.700107 9.081621 31 C 4.526778 6.845940 6.597961 11.456068 7.748319 32 H 6.799658 7.999931 7.096275 8.866358 7.171522 33 H 5.699145 7.612300 7.191454 11.226045 8.044276 34 H 2.462893 4.205575 3.185691 7.077197 3.780410 35 H 2.119927 4.266237 4.328777 9.791495 5.699083 36 H 3.490180 1.079734 2.208318 6.610871 2.939448 37 H 4.822913 2.753831 2.728976 4.585125 2.160763 38 H 6.860106 5.077917 4.649079 2.674433 3.403836 39 H 6.179635 5.875495 4.633395 2.675649 3.403785 40 H 3.777282 4.022338 2.685855 4.594604 2.150440 41 H 4.905383 7.146766 6.288547 9.751879 6.912503 42 H 7.650949 10.058691 9.631139 13.907508 10.614978 43 H 6.516456 8.769501 8.653806 13.590419 9.854852 44 H 3.359437 5.097839 4.953181 9.791380 6.061183 45 H 2.575737 3.926581 3.505784 8.032411 4.421529 46 H 2.771980 4.808277 4.204381 8.591999 5.104584 47 H 2.697889 4.501973 4.416706 9.466699 5.610935 48 H 3.440267 5.717017 5.413299 10.251251 6.539411 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407734 1.399506 0.000000 24 C 2.788415 2.425797 1.398933 0.000000 25 C 2.413840 2.788731 2.407913 1.386165 0.000000 26 C 8.008332 9.045954 9.003565 7.910597 6.707465 27 C 8.683845 9.587443 9.346228 8.140945 7.064468 28 C 10.067063 10.970971 10.707338 9.482115 8.429798 29 C 10.820920 11.824493 11.687936 10.518349 9.384616 30 C 10.294353 11.398254 11.424131 10.348625 9.125582 31 C 8.937365 10.065506 10.151161 9.126012 7.870777 32 H 7.926411 8.358536 8.084590 7.338227 6.851562 33 H 9.043122 9.999572 10.059045 9.171612 8.125414 34 H 5.098497 5.984096 5.823857 4.714486 3.533778 35 H 6.793262 8.061602 8.386626 7.535244 6.162742 36 H 2.942375 4.261494 5.271883 5.280248 4.280314 37 H 1.084487 2.133638 3.385886 3.872653 3.401377 38 H 2.147258 1.083896 2.156823 3.407376 3.872598 39 H 3.872389 3.407504 2.156278 1.083983 2.147810 40 H 3.395017 3.872286 3.391179 2.142867 1.083571 41 H 8.245481 9.034177 8.660978 7.402979 6.428282 42 H 11.899045 12.891541 12.727128 11.537983 10.426072 43 H 11.020367 12.176428 12.285837 11.256841 10.001113 44 H 6.998392 8.151029 8.472139 7.719624 6.495146 45 H 5.339863 6.428594 6.725763 6.024961 4.851052 46 H 6.463415 7.450209 7.320519 6.160270 4.928971 47 H 6.816584 7.973448 8.115873 7.142664 5.826711 48 H 7.844939 8.947032 8.939329 7.825676 6.543528 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405871 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442842 2.786050 2.381188 1.390392 0.000000 31 C 1.394813 2.379013 2.720868 2.393839 1.384228 32 H 5.571917 5.508117 6.292148 7.061993 7.112906 33 H 3.039474 3.519091 3.894092 3.886019 3.446268 34 H 3.197159 3.608531 4.993072 5.876732 5.635446 35 H 2.757133 4.038886 4.997500 5.053945 4.097870 36 H 7.296624 8.317825 9.606306 10.030205 9.206770 37 H 8.305327 9.121387 10.489972 11.129244 10.478392 38 H 10.017136 10.603350 11.987658 12.810949 12.338994 39 H 8.138844 8.185030 9.473529 10.602746 10.574485 40 H 5.903042 6.145386 7.489176 8.493101 8.325124 41 H 2.145678 1.081630 2.146283 3.402935 3.867575 42 H 3.907719 3.404377 2.147169 1.083163 2.162533 43 H 3.409886 3.868973 3.377846 2.162527 1.083423 44 H 2.748594 3.987465 4.922245 4.980810 4.053156 45 H 3.461189 4.469665 5.690333 6.120458 5.429138 46 H 3.332323 3.678826 4.772549 5.478608 5.250869 47 H 4.011268 4.743890 5.668811 5.992879 5.429098 48 H 2.669400 3.205964 3.958316 4.274001 3.879769 31 32 33 34 35 31 C 0.000000 32 H 6.416011 0.000000 33 H 2.987641 4.161767 0.000000 34 H 4.435526 4.999073 4.917522 0.000000 35 H 2.822233 7.126011 4.727843 3.497602 0.000000 36 H 7.843258 8.811950 8.542765 5.245340 5.211412 37 H 9.099543 8.383388 9.217109 5.628640 6.805500 38 H 10.991767 9.103663 10.832717 7.004656 8.928697 39 H 9.427984 7.387891 9.449211 5.000083 8.073206 40 H 7.128089 6.501612 7.550352 2.758936 5.623699 41 H 3.366853 5.163894 4.095587 3.167682 4.521608 42 H 3.386795 7.822790 4.648147 6.929945 6.061494 43 H 2.135392 7.906505 3.970767 6.557123 4.570406 44 H 2.817135 5.159677 2.705620 3.630503 2.567503 45 H 4.112110 4.598816 3.800768 2.535812 3.068489 46 H 4.260293 7.381367 6.168716 2.655938 3.061228 47 H 4.435374 8.581568 6.759694 3.899523 2.514248 48 H 3.079933 7.835893 5.637740 3.749908 2.474158 36 37 38 39 40 36 H 0.000000 37 H 2.336729 0.000000 38 H 4.727141 2.458301 0.000000 39 H 6.290730 4.956588 4.301985 0.000000 40 H 4.746269 4.297259 4.956161 2.472949 0.000000 41 H 8.222493 8.794613 10.072383 7.344523 5.464495 42 H 11.094194 12.212339 13.882449 11.581763 9.514920 43 H 9.715115 11.120535 13.085296 11.535245 9.242362 44 H 5.988178 7.000839 8.947459 8.244472 6.076668 45 H 4.832367 5.443921 7.240788 6.600267 4.559941 46 H 5.819287 6.901124 8.477553 6.381382 4.040957 47 H 5.394064 7.007742 8.907902 7.553493 5.155295 48 H 6.714872 8.126445 9.937845 8.087041 5.700796 41 42 43 44 45 41 H 0.000000 42 H 4.287615 0.000000 43 H 4.950577 2.519443 0.000000 44 H 4.469890 5.977585 4.533220 0.000000 45 H 4.538885 7.175534 6.084883 1.772511 0.000000 46 H 3.518112 6.438978 6.085612 4.761998 4.407688 47 H 4.912419 6.912911 6.010026 4.911724 4.850893 48 H 3.563333 5.175706 4.578600 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774206 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321930 0.0729809 0.0655228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5486912833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5062375234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000047 -0.000011 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3667 3666. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000000969 0.000003090 0.000000470 2 9 0.000003850 0.000000472 -0.000001676 3 9 0.000001817 -0.000001051 -0.000002672 4 8 0.000001618 0.000001593 -0.000002477 5 7 -0.000002771 -0.000002895 -0.000002815 6 7 0.000001976 -0.000000286 0.000000498 7 7 0.000006351 -0.000001855 -0.000000236 8 7 0.000000859 -0.000002098 0.000002398 9 7 0.000003876 -0.000006513 0.000001501 10 6 0.000000536 0.000001069 0.000000900 11 6 -0.000001461 -0.000001242 0.000003904 12 6 0.000005683 0.000006636 0.000000097 13 6 -0.000005709 -0.000003430 0.000002124 14 6 0.000002685 -0.000000153 -0.000000800 15 6 -0.000003566 0.000001839 0.000000727 16 6 -0.000002790 0.000000994 -0.000000402 17 6 -0.000001389 -0.000000607 0.000001214 18 6 0.000002643 0.000000558 -0.000002134 19 6 0.000000209 0.000000701 -0.000000074 20 6 -0.000002766 0.000000881 0.000001352 21 6 -0.000000319 -0.000000423 -0.000001201 22 6 0.000002501 -0.000001520 -0.000000543 23 6 -0.000006151 -0.000000396 -0.000001005 24 6 -0.000001457 -0.000003780 -0.000002991 25 6 -0.000000497 0.000000747 -0.000003696 26 6 -0.000000374 0.000002923 -0.000001421 27 6 0.000000292 0.000000096 -0.000001035 28 6 -0.000003652 0.000001308 0.000001397 29 6 0.000000598 0.000001735 0.000000156 30 6 -0.000000381 0.000000549 0.000003617 31 6 -0.000003630 0.000004213 0.000001513 32 1 0.000001442 -0.000002759 -0.000000605 33 1 0.000000237 0.000000876 -0.000000787 34 1 -0.000000877 -0.000000011 0.000000896 35 1 0.000000703 0.000001019 0.000001366 36 1 0.000000032 -0.000000067 0.000002812 37 1 0.000000853 -0.000000466 -0.000000644 38 1 0.000000928 -0.000002171 -0.000000368 39 1 0.000000814 -0.000002341 -0.000001645 40 1 -0.000000776 -0.000000485 -0.000000782 41 1 -0.000000302 -0.000000750 0.000000326 42 1 -0.000000469 0.000001246 -0.000000078 43 1 -0.000000296 0.000000791 0.000001057 44 1 0.000001930 -0.000000613 0.000001587 45 1 0.000001386 -0.000000420 0.000000209 46 1 -0.000001159 0.000000453 -0.000000347 47 1 -0.000000713 0.000001371 -0.000000236 48 1 -0.000001347 0.000001170 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006636 RMS 0.000002094 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 0.000006233 RMS 0.000001164 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= 7.80D-10 DEPred=-9.27D-11 R=-8.42D+00 Trust test=-8.42D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00234 0.00325 0.00521 0.00576 Eigenvalues --- 0.00732 0.00830 0.00957 0.01462 0.01580 Eigenvalues --- 0.01654 0.01733 0.01931 0.01948 0.01965 Eigenvalues --- 0.02018 0.02063 0.02123 0.02137 0.02166 Eigenvalues --- 0.02173 0.02229 0.02239 0.02319 0.02357 Eigenvalues --- 0.02432 0.02495 0.02522 0.02621 0.02833 Eigenvalues --- 0.03019 0.03566 0.03813 0.04418 0.04785 Eigenvalues --- 0.04856 0.05038 0.05177 0.05434 0.05495 Eigenvalues --- 0.05677 0.05884 0.06210 0.06801 0.07033 Eigenvalues --- 0.07229 0.07926 0.08380 0.09125 0.10570 Eigenvalues --- 0.12028 0.12680 0.14152 0.14396 0.14468 Eigenvalues --- 0.14622 0.15001 0.15240 0.15390 0.15513 Eigenvalues --- 0.15746 0.15830 0.15943 0.16066 0.16576 Eigenvalues --- 0.17350 0.17618 0.18557 0.19345 0.19787 Eigenvalues --- 0.20293 0.21173 0.21557 0.21989 0.22106 Eigenvalues --- 0.22493 0.23098 0.23415 0.23760 0.23909 Eigenvalues --- 0.24772 0.24880 0.25112 0.25595 0.26726 Eigenvalues --- 0.27415 0.28908 0.29226 0.30014 0.31227 Eigenvalues --- 0.31716 0.32245 0.32991 0.33285 0.33641 Eigenvalues --- 0.33977 0.34419 0.34580 0.34841 0.34955 Eigenvalues --- 0.35253 0.35444 0.35559 0.35593 0.35637 Eigenvalues --- 0.35666 0.35914 0.36007 0.36228 0.36509 Eigenvalues --- 0.37170 0.37735 0.38181 0.38847 0.39959 Eigenvalues --- 0.40592 0.41407 0.42303 0.43364 0.43911 Eigenvalues --- 0.44707 0.44985 0.45307 0.46508 0.46699 Eigenvalues --- 0.47137 0.48252 0.48657 0.49698 0.50215 Eigenvalues --- 0.51116 0.51451 0.52045 0.53827 0.57679 Eigenvalues --- 0.60929 0.64628 1.26372 Eigenvalue 1 is 2.86D-06 Eigenvector: D34 D13 D37 D50 D48 1 -0.23223 0.22978 -0.22369 -0.21983 -0.21623 D52 D31 D35 D33 D12 1 -0.19915 -0.18784 -0.18184 -0.18117 0.17625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-6.17432245D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02430 0.27957 0.51744 0.07666 0.10204 Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56102 0.00000 -0.00001 0.00000 -0.00001 2.56100 R4 2.53954 0.00000 0.00001 0.00000 0.00001 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73408 0.00000 -0.00001 0.00000 -0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19146 0.00001 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00001 2.04188 R18 2.93586 0.00000 0.00001 0.00000 0.00001 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95554 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04040 0.00000 0.00000 0.00000 0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71306 0.00001 0.00001 0.00000 0.00002 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00001 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00001 0.00000 0.00001 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 -0.00001 2.11098 A5 2.25740 0.00000 0.00001 0.00000 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12254 0.00000 -0.00001 0.00000 -0.00001 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 -0.00001 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90235 0.00000 0.00001 0.00000 0.00001 1.90236 A17 1.85874 0.00000 -0.00001 0.00000 -0.00001 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91447 0.00000 -0.00001 0.00000 -0.00001 1.91445 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86883 0.00000 -0.00001 0.00000 -0.00001 1.86882 A24 1.91552 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90776 0.00000 -0.00001 0.00000 -0.00001 1.90776 A26 1.92730 0.00000 0.00001 0.00000 0.00001 1.92732 A27 1.94349 0.00000 0.00001 0.00000 0.00001 1.94349 A28 1.92678 0.00000 0.00001 0.00000 0.00001 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92619 0.00000 0.00001 0.00000 0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11041 0.00000 0.00001 0.00000 0.00001 2.11043 A44 2.24654 0.00000 -0.00001 0.00000 -0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09043 0.00000 -0.00001 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00001 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14092 0.00000 0.00001 0.00001 0.00002 3.14093 A85 3.14255 0.00000 0.00003 0.00000 0.00003 3.14258 D1 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D2 3.12812 0.00000 -0.00002 0.00000 -0.00002 3.12810 D3 0.00817 0.00000 0.00001 0.00000 0.00001 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24828 0.00000 0.00002 0.00001 0.00003 1.24831 D6 -0.86635 0.00000 0.00001 0.00002 0.00003 -0.86633 D7 -2.96655 0.00000 0.00000 0.00001 0.00001 -2.96653 D8 0.00556 0.00000 -0.00001 0.00000 -0.00001 0.00555 D9 3.08550 0.00000 0.00002 -0.00001 0.00001 3.08551 D10 -0.00685 0.00000 0.00002 0.00000 0.00002 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 0.00001 3.14111 D12 -3.08007 0.00000 -0.00001 0.00001 -0.00001 -3.08007 D13 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0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 -0.00001 0.00000 -0.00001 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13875 0.00000 -0.00002 0.00000 -0.00002 3.13874 D90 0.00097 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00696 0.00000 -0.00003 0.00001 -0.00002 0.00693 D92 -3.13083 0.00000 -0.00001 0.00000 -0.00001 -3.13084 D93 3.14082 0.00000 0.00004 -0.00001 0.00003 3.14086 D94 0.00208 0.00000 0.00001 -0.00001 0.00001 0.00208 D95 -0.00458 0.00000 0.00002 0.00000 0.00002 -0.00456 D96 3.13986 0.00000 -0.00001 0.00000 -0.00001 3.13985 D97 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D98 -3.13562 0.00000 -0.00002 0.00000 -0.00002 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00001 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00312 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 -0.00001 0.00000 -0.00001 -0.02330 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13277 0.00000 -0.00001 0.00000 -0.00001 -3.13278 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14069 0.00000 -0.00002 0.00000 -0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00100 0.00000 -0.00001 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13971 D117 0.00055 0.00000 0.00001 0.00000 0.00001 0.00056 D118 3.14118 0.00000 0.00003 0.00000 0.00003 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00049 0.00000 0.00001 0.00000 0.00002 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00002 -0.00868 D124 -3.13972 0.00000 -0.00003 0.00000 -0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-8.488214D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992099 7.926220 6.673689 2 9 0 -2.014846 10.809355 2.836345 3 9 0 2.403573 9.481253 -0.007293 4 8 0 1.073313 8.394740 4.462050 5 7 0 1.118723 11.163823 5.087802 6 7 0 2.143223 10.900653 5.930151 7 7 0 2.713917 12.533182 4.472636 8 7 0 -0.509840 7.358287 6.485079 9 7 0 3.787407 4.284640 11.983373 10 6 0 3.070925 11.746318 5.522165 11 6 0 1.479649 12.132282 4.227397 12 6 0 -0.105607 10.394862 5.142198 13 6 0 -0.065305 9.168648 4.189079 14 6 0 -1.364283 8.316390 4.369068 15 6 0 -1.369619 7.100454 3.431414 16 6 0 -1.497275 7.857339 5.797626 17 6 0 -2.208359 7.236616 8.038624 18 6 0 -0.889752 7.008708 7.764419 19 6 0 2.997214 4.747625 11.271977 20 6 0 0.110851 6.432134 8.681616 21 6 0 -0.107470 6.402896 10.064229 22 6 0 0.833240 5.848466 10.917194 23 6 0 2.017886 5.319993 10.391895 24 6 0 2.251846 5.352235 9.013037 25 6 0 1.301850 5.905469 8.168703 26 6 0 0.057825 9.654020 2.747341 27 6 0 1.183264 9.331024 1.991469 28 6 0 1.306146 9.807534 0.696404 29 6 0 0.343041 10.607147 0.103590 30 6 0 -0.785389 10.935816 0.846433 31 6 0 -0.906457 10.458284 2.140028 32 1 0 4.037449 11.801925 6.002469 33 1 0 0.820452 12.508980 3.458586 34 1 0 0.916314 7.957452 5.317651 35 1 0 -2.220444 8.952052 4.132481 36 1 0 -2.756603 7.023034 8.943966 37 1 0 -1.010512 6.831405 10.484949 38 1 0 0.658968 5.831192 11.986849 39 1 0 3.171053 4.943605 8.609174 40 1 0 1.477141 5.927197 7.099625 41 1 0 1.959033 8.713508 2.423652 42 1 0 0.474337 10.962681 -0.911101 43 1 0 -1.570791 11.558094 0.434462 44 1 0 -0.944907 11.045783 4.894973 45 1 0 -0.214898 10.059255 6.173890 46 1 0 -0.487706 6.482568 3.612505 47 1 0 -2.263831 6.495544 3.598432 48 1 0 -1.362011 7.422321 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898235 0.000000 3 F 8.727367 5.419646 0.000000 4 O 4.651713 4.243821 4.788019 0.000000 5 N 5.467721 3.874786 5.517416 2.839269 0.000000 6 N 5.980939 5.183580 6.110296 3.095097 1.352187 7 N 7.656850 5.292469 5.429581 4.451786 2.190483 8 N 2.553376 5.242916 7.426025 2.770064 4.368834 9 N 9.349628 12.645401 13.141379 8.990524 10.099205 10 C 7.258059 5.827229 6.012552 4.043188 2.083042 11 C 6.608467 3.987061 5.080766 3.766880 1.344796 12 C 4.095301 3.022244 5.800683 2.419285 1.446805 13 C 4.035225 2.884878 4.878793 1.403531 2.488042 14 C 2.848385 2.997891 5.891196 2.440628 3.845748 15 C 3.718424 3.811348 5.632930 2.950476 5.044446 16 C 1.733992 4.213249 7.179889 2.946267 4.275528 17 C 1.718385 6.313923 9.541756 4.990241 5.932941 18 C 2.539957 6.324292 8.795396 4.084159 5.335095 19 C 8.192654 11.533655 12.246696 7.961026 9.107159 20 C 3.986522 7.605646 9.489512 4.752146 6.026623 21 C 4.705036 8.677401 10.826688 6.061856 6.995342 22 C 6.079277 9.900613 11.619273 6.943344 7.894069 23 C 6.761465 10.172628 11.207495 6.746061 7.943063 24 C 6.292607 9.280967 9.921601 5.599755 7.103943 25 C 4.975590 7.967598 8.991492 4.470791 6.097194 26 C 5.263415 2.374592 3.622208 2.357378 2.980398 27 C 6.428866 3.623147 2.346651 2.644332 3.598694 28 C 7.598828 4.075780 1.343873 4.028684 4.599895 29 C 7.840710 3.615034 2.350686 4.942086 5.074834 30 C 6.919837 2.342500 3.607504 4.794218 4.654765 31 C 5.596010 1.355225 4.064711 3.683679 3.645341 32 H 8.055195 6.902160 6.646225 4.771572 3.124540 33 H 6.773044 3.363751 4.866797 4.242387 2.133719 34 H 4.137089 4.783506 5.734887 0.973613 3.220965 35 H 2.847020 2.274162 6.228910 3.356792 4.117597 36 H 2.454661 7.224228 10.620513 6.052884 6.858155 37 H 4.432945 8.679511 11.347458 6.562138 7.241041 38 H 6.778576 10.754679 12.658042 7.960280 8.731848 39 H 7.115232 9.727596 9.768458 5.788737 7.436614 40 H 4.914429 7.362404 7.999867 3.634370 5.621223 41 H 6.572393 4.511609 2.587768 2.245257 3.715894 42 H 8.874983 4.501433 2.594889 5.985303 6.036765 43 H 7.357893 2.554768 4.505994 5.763641 5.389110 44 H 4.133583 2.332084 6.139404 3.359861 2.075978 45 H 3.537298 3.865445 6.737766 2.713023 2.044066 46 H 4.210341 4.653566 5.518563 2.610539 5.164424 47 H 3.469066 4.387681 6.610626 3.935647 5.954220 48 H 4.613153 3.478436 4.914734 3.343578 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460386 6.420442 0.000000 9 N 9.116824 11.207230 7.625279 0.000000 10 C 1.319937 1.359457 5.744902 9.896322 0.000000 11 C 2.203772 1.320712 5.643246 11.272373 2.087475 12 C 2.435966 3.601450 3.344775 9.964539 3.472918 13 C 3.302842 4.373165 2.957471 9.972359 4.272872 14 C 4.627958 5.867179 2.474982 10.038554 5.724082 15 C 5.746760 6.875605 3.182854 10.375921 6.758234 16 C 4.746846 6.430650 1.302563 8.885691 6.005705 17 C 6.066885 8.062177 2.305054 7.760439 7.385176 18 C 5.264097 7.371709 1.379584 6.862648 6.569598 19 C 8.192933 10.340512 6.483007 1.159674 9.058006 20 C 5.627500 7.855842 2.463290 5.387986 6.854540 21 C 6.510456 8.763935 3.726257 4.831168 7.699656 22 C 7.218812 9.473896 4.871044 3.508474 8.300496 23 C 7.146092 9.356933 5.080084 2.595373 8.131471 24 C 6.348302 8.508511 4.247556 3.510071 7.330851 25 C 5.538130 7.718901 2.868361 4.832886 6.652015 26 C 4.004155 4.280309 4.423044 11.315667 4.599580 27 C 4.347237 4.330463 5.191418 11.492854 4.675759 28 C 5.411813 4.865276 6.542582 12.808384 5.491930 29 C 6.105375 5.330968 7.211511 13.891256 6.172521 30 C 5.867042 5.286404 6.683484 13.754273 6.114780 31 C 4.884799 4.780520 5.352265 12.531467 5.377495 32 H 2.098956 2.151015 6.376258 9.609543 1.080719 33 H 3.231883 2.148044 6.120373 12.211248 3.147164 34 H 3.246982 4.988259 1.937990 8.134161 4.363448 35 H 5.105903 6.106400 3.316771 10.932315 6.143104 36 H 6.937385 8.959973 3.347606 7.717568 8.244890 37 H 6.873937 9.084577 4.065370 5.634830 8.089729 38 H 8.036544 10.276327 5.828174 3.489838 9.088366 39 H 6.612111 8.655726 4.887887 3.492756 7.471047 40 H 5.152339 7.215936 2.524635 5.646797 6.236240 41 H 4.136794 4.399784 4.942382 10.693273 4.476050 42 H 7.042142 6.038776 8.286359 14.894299 6.981638 43 H 6.665487 5.967945 7.441368 14.662563 6.889533 44 H 3.260245 3.972117 4.039226 10.879029 4.124442 45 H 2.515570 4.194347 2.734786 9.116728 3.750675 46 H 5.640279 6.899286 3.003174 9.652923 6.634585 47 H 6.653121 7.873709 3.486192 10.574158 7.728583 48 H 6.077394 6.861576 4.185590 11.333107 6.940678 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342376 1.553596 0.000000 14 C 4.761203 2.549910 1.563997 0.000000 15 C 5.837055 3.921432 2.559828 1.535488 0.000000 16 C 5.440849 2.967381 2.521407 1.506384 2.487595 17 C 7.217645 4.773402 4.810866 3.917144 4.684913 18 C 6.661502 4.353960 4.257712 3.669281 4.360461 19 C 10.318055 8.893423 8.893363 8.911167 9.277902 20 C 7.362429 5.317663 5.263310 4.931989 5.495732 21 C 8.331472 6.337364 6.493732 6.138070 6.787772 22 C 9.200955 7.409570 7.556356 7.334692 7.902972 23 C 9.203152 7.604132 7.591229 7.529403 7.943143 24 C 8.334727 6.780049 6.573034 6.590073 6.879375 25 C 7.371479 5.594222 5.324928 5.230491 5.568361 26 C 3.217752 2.512150 1.526223 2.538040 3.004372 27 C 3.596424 3.566516 2.532742 3.629388 3.683219 28 C 4.231130 4.701392 3.806289 4.779453 4.687034 29 C 4.541331 5.062995 4.350545 5.133890 5.128793 30 C 4.241797 4.382731 3.848985 4.427806 4.661915 31 C 3.585091 3.107798 2.563066 3.125049 3.627288 32 H 3.130872 4.459238 5.201454 6.632923 7.612525 33 H 1.080515 2.856857 3.532138 4.814546 5.835178 34 H 4.351460 2.648787 1.924642 2.495951 3.085097 35 H 4.879914 2.752047 2.166735 1.092269 2.154951 36 H 8.142252 5.731531 5.869898 4.953889 5.684888 37 H 8.570715 6.485527 6.781895 6.303517 7.067792 38 H 10.029275 8.262015 8.512837 8.264402 8.883786 39 H 8.587077 7.243798 6.918254 7.065653 7.216571 40 H 6.837600 5.128025 4.621409 4.608457 4.789191 41 H 3.895038 3.805284 2.724303 3.871276 3.833726 42 H 5.364959 6.107470 5.433379 6.185756 6.097083 43 H 4.901145 5.065832 4.698200 5.102197 5.375198 44 H 2.739454 1.090524 2.189891 2.811057 4.229422 45 H 3.310252 1.090396 2.180604 2.759718 4.196314 46 H 6.013971 4.218057 2.779548 2.168797 1.091947 47 H 6.795738 4.716548 3.511106 2.172221 1.092440 48 H 5.800294 4.242882 2.824221 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474753 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411853 3.775560 2.453672 2.420810 23 C 6.316786 5.203121 4.267288 1.435700 2.792614 24 C 5.538080 4.939008 3.764650 2.454371 2.420719 25 C 4.155347 3.756387 2.486705 3.720910 1.399620 26 C 3.866606 6.243165 5.750362 10.265581 6.752702 27 C 4.883019 7.242772 6.558773 10.508367 7.369648 28 C 6.138803 8.536368 7.912790 11.845047 8.751324 29 C 6.585610 8.990822 8.553178 12.888425 9.542912 30 C 5.873509 8.211975 7.955602 12.700148 9.081657 31 C 4.526809 6.845986 6.598002 11.456123 7.748366 32 H 6.799625 7.999881 7.096247 8.866394 7.171517 33 H 5.699187 7.612376 7.191522 11.226130 8.044354 34 H 2.462887 4.205578 3.185698 7.077226 3.780427 35 H 2.119924 4.266242 4.328776 9.791505 5.699084 36 H 3.490190 1.079737 2.208318 6.610865 2.939436 37 H 4.822911 2.753822 2.728974 4.585131 2.160759 38 H 6.860112 5.077919 4.649085 2.674426 3.403840 39 H 6.179638 5.875500 4.633400 2.675658 3.403792 40 H 3.777274 4.022339 2.685852 4.594620 2.150443 41 H 4.905384 7.146767 6.288539 9.751866 6.912493 42 H 7.650976 10.058728 9.631163 13.907524 10.614999 43 H 6.516481 8.769547 8.653843 13.590470 9.854894 44 H 3.359475 5.097903 4.953256 9.791491 6.061275 45 H 2.575752 3.926628 3.505859 8.032532 4.421630 46 H 2.772000 4.808303 4.204386 8.591985 5.104577 47 H 2.697879 4.501952 4.416659 9.466631 5.610873 48 H 3.440266 5.717012 5.413288 10.251243 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413843 2.788736 2.407919 1.386167 0.000000 26 C 8.008370 9.045994 9.003602 7.910628 6.707489 27 C 8.683858 9.587455 9.346236 8.140949 7.064468 28 C 10.067077 10.970981 10.707341 9.482112 8.429792 29 C 10.820953 11.824524 11.687956 10.518360 9.384622 30 C 10.294402 11.398303 11.424170 10.348652 9.125601 31 C 8.937422 10.065565 10.151212 9.126054 7.870811 32 H 7.926397 8.358537 8.084624 7.338284 6.851589 33 H 9.043220 9.999672 10.059133 9.171686 8.125472 34 H 5.098508 5.984113 5.823882 4.714519 3.533804 35 H 6.793268 8.061610 8.386629 7.535243 6.162736 36 H 2.942357 4.261480 5.271868 5.280237 4.280307 37 H 1.084486 2.133642 3.385885 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395020 3.872291 3.391186 2.142871 1.083571 41 H 8.245470 9.034164 8.660964 7.402965 6.428264 42 H 11.899077 12.891570 12.727144 11.537988 10.426074 43 H 11.020426 12.176489 12.285885 11.256873 10.001136 44 H 6.998494 8.151139 8.472247 7.719727 6.495234 45 H 5.339967 6.428707 6.725883 6.025083 4.851159 46 H 6.463411 7.450199 7.320499 6.160239 4.928945 47 H 6.816525 7.973383 8.115797 7.142580 5.826633 48 H 7.844926 8.947019 8.939313 7.825656 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824751 2.428693 1.385055 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379017 2.720871 2.393843 1.384226 32 H 5.571963 5.508162 6.292213 7.062076 7.112989 33 H 3.039451 3.519016 3.894016 3.885985 3.446289 34 H 3.197161 3.608524 4.993065 5.876730 5.635444 35 H 2.757151 4.038909 4.997531 5.053984 4.097904 36 H 7.296661 8.317848 9.606334 10.030250 9.206823 37 H 8.305364 9.121401 10.489989 11.129283 10.478447 38 H 10.017180 10.603364 11.987673 12.810987 12.339052 39 H 8.138875 8.185033 9.473522 10.602750 10.574506 40 H 5.903054 6.145377 7.489159 8.493092 8.325126 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162528 1.083423 44 H 2.748600 3.987462 4.922244 4.980819 4.053173 45 H 3.461189 4.469656 5.690324 6.120459 5.429144 46 H 3.332300 3.678804 4.772520 5.478574 5.250828 47 H 4.011286 4.743917 5.668843 5.992911 5.429117 48 H 2.669417 3.206016 3.958363 4.274024 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416076 0.000000 33 H 2.987668 4.161771 0.000000 34 H 4.435531 4.999043 4.917491 0.000000 35 H 2.822262 7.125999 4.727887 3.497586 0.000000 36 H 7.843313 8.811887 8.542852 5.245343 5.211427 37 H 9.099603 8.383353 9.217215 5.628642 6.805507 38 H 10.991834 9.103658 10.832830 7.004671 8.928711 39 H 9.428022 7.387970 9.449274 5.000124 8.073206 40 H 7.128105 6.501642 7.550382 2.758966 5.623684 41 H 3.366856 5.163920 4.095493 3.167666 4.521618 42 H 3.386798 7.822887 4.648118 6.929942 6.061535 43 H 2.135387 7.906611 3.970837 6.557122 4.570432 44 H 2.817154 5.159667 2.705668 3.630508 2.567509 45 H 4.112118 4.598776 3.800786 2.535816 3.068462 46 H 4.260265 7.381363 6.168680 2.655952 3.061227 47 H 4.435393 8.581562 6.759717 3.899515 2.514264 48 H 3.079922 7.835941 5.637742 3.749933 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727129 2.458311 0.000000 39 H 6.290724 4.956592 4.301984 0.000000 40 H 4.746266 4.297258 4.956166 2.472959 0.000000 41 H 8.222495 8.794601 10.072371 7.344511 5.464473 42 H 11.094240 12.212378 13.882485 11.581761 9.514907 43 H 9.715173 11.120602 13.085369 11.535270 9.242364 44 H 5.988247 7.000937 8.947574 8.244573 6.076737 45 H 4.832414 5.444010 7.240901 6.600390 4.560031 46 H 5.819320 6.901123 8.477547 6.381350 4.040924 47 H 5.394053 7.007690 8.907842 7.553410 5.155215 48 H 6.714873 8.126430 9.937834 8.087025 5.700774 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469877 5.977596 4.533249 0.000000 45 H 4.538865 7.175536 6.084899 1.772506 0.000000 46 H 3.518095 6.438940 6.085556 4.762006 4.407699 47 H 4.912439 6.912942 6.010027 4.911748 4.850891 48 H 3.563396 5.175725 4.578556 4.426070 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5423064929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4998528854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000051 0.000017 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3625 148. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000072 0.000001329 0.000000724 2 9 0.000000060 0.000001598 0.000001126 3 9 -0.000001872 0.000000305 0.000000097 4 8 -0.000001054 0.000000176 -0.000000218 5 7 0.000000861 -0.000000237 -0.000000036 6 7 0.000001296 -0.000001331 -0.000000459 7 7 0.000000101 -0.000001905 0.000000111 8 7 0.000000393 -0.000000346 0.000000917 9 7 0.000000042 -0.000003078 -0.000001317 10 6 0.000002322 -0.000000431 0.000000386 11 6 0.000002253 0.000000556 0.000000276 12 6 0.000000915 0.000001632 0.000000229 13 6 0.000000844 -0.000000311 0.000000424 14 6 -0.000000457 0.000000629 0.000000397 15 6 -0.000000833 0.000001120 0.000000008 16 6 -0.000001322 0.000001265 -0.000000202 17 6 0.000000595 0.000000747 0.000000560 18 6 -0.000000081 -0.000000142 0.000000001 19 6 -0.000000105 -0.000002127 -0.000002115 20 6 0.000000229 -0.000000525 -0.000000156 21 6 0.000000759 -0.000001082 -0.000000655 22 6 -0.000000239 -0.000000753 -0.000001110 23 6 -0.000000447 -0.000001882 -0.000001087 24 6 -0.000000684 -0.000001625 -0.000001224 25 6 -0.000001071 -0.000000488 -0.000000077 26 6 -0.000000805 0.000001259 0.000000878 27 6 -0.000000825 -0.000000005 0.000000305 28 6 0.000000608 0.000000057 -0.000001541 29 6 -0.000000912 0.000001375 0.000001046 30 6 -0.000000210 0.000001297 0.000000916 31 6 0.000000821 0.000000781 0.000000484 32 1 0.000001688 -0.000001960 -0.000000381 33 1 0.000001479 -0.000000328 0.000000996 34 1 0.000000088 0.000000058 -0.000000712 35 1 -0.000000359 0.000001330 0.000000768 36 1 0.000000092 0.000000846 0.000000371 37 1 0.000000676 -0.000000344 0.000000141 38 1 0.000000499 -0.000001496 -0.000000518 39 1 -0.000000733 -0.000002008 -0.000001407 40 1 -0.000000711 -0.000000941 -0.000000853 41 1 -0.000000573 -0.000000289 -0.000000450 42 1 -0.000000528 0.000001118 0.000000400 43 1 0.000000151 0.000001857 0.000001048 44 1 0.000000857 0.000000614 0.000000743 45 1 0.000001026 -0.000000285 0.000000798 46 1 -0.000001840 0.000000992 -0.000000140 47 1 -0.000001708 0.000001472 0.000000402 48 1 -0.000001359 0.000001509 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000000997 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 0.000001101 RMS 0.000000240 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= -8.74D-10 DEPred=-8.49D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00006 0.00266 0.00440 0.00479 0.00834 Eigenvalues --- 0.00937 0.00984 0.01190 0.01421 0.01633 Eigenvalues --- 0.01702 0.01845 0.01869 0.01986 0.02009 Eigenvalues --- 0.02059 0.02085 0.02124 0.02143 0.02173 Eigenvalues --- 0.02198 0.02222 0.02247 0.02296 0.02368 Eigenvalues --- 0.02403 0.02443 0.02582 0.02706 0.02879 Eigenvalues --- 0.03081 0.03652 0.03961 0.04276 0.04667 Eigenvalues --- 0.04816 0.04957 0.05228 0.05463 0.05493 Eigenvalues --- 0.05779 0.06096 0.06342 0.07066 0.07126 Eigenvalues --- 0.07319 0.07883 0.08266 0.10040 0.10828 Eigenvalues --- 0.12462 0.12978 0.13710 0.14555 0.14684 Eigenvalues --- 0.14786 0.14900 0.15296 0.15508 0.15644 Eigenvalues --- 0.15673 0.15905 0.15922 0.16105 0.16454 Eigenvalues --- 0.17146 0.17738 0.18049 0.19064 0.20243 Eigenvalues --- 0.20361 0.21624 0.21786 0.22202 0.22366 Eigenvalues --- 0.22578 0.22824 0.23439 0.23802 0.24336 Eigenvalues --- 0.24865 0.24988 0.25374 0.26254 0.26860 Eigenvalues --- 0.28372 0.28768 0.29774 0.29935 0.30969 Eigenvalues --- 0.31835 0.32328 0.32928 0.33806 0.34031 Eigenvalues --- 0.34371 0.34651 0.34669 0.35102 0.35210 Eigenvalues --- 0.35335 0.35471 0.35620 0.35661 0.35822 Eigenvalues --- 0.35893 0.35970 0.36300 0.36556 0.36987 Eigenvalues --- 0.37457 0.37833 0.38846 0.39578 0.40243 Eigenvalues --- 0.41400 0.41935 0.42388 0.43241 0.45066 Eigenvalues --- 0.45292 0.45434 0.46000 0.46935 0.47181 Eigenvalues --- 0.47728 0.48672 0.49498 0.50216 0.50410 Eigenvalues --- 0.51137 0.51815 0.53018 0.53754 0.58351 Eigenvalues --- 0.61078 0.66246 1.27859 Eigenvalue 1 is 6.33D-05 Eigenvector: D7 D6 D5 D30 D32 1 -0.32577 -0.25952 -0.24326 -0.18833 -0.18507 D19 D54 D31 D36 D53 1 -0.17137 -0.16057 -0.15724 -0.15248 -0.15135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-2.73570568D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37355 0.01953 0.24008 0.32343 0.04340 Iteration 1 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 -0.00001 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.587056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926216 6.673694 2 9 0 -2.014809 10.809395 2.836363 3 9 0 2.403555 9.481168 -0.007307 4 8 0 1.073317 8.394726 4.462042 5 7 0 1.118726 11.163843 5.087794 6 7 0 2.143248 10.900695 5.930127 7 7 0 2.713870 12.533251 4.472612 8 7 0 -0.509841 7.358285 6.485087 9 7 0 3.787408 4.284630 11.983375 10 6 0 3.070917 11.746392 5.522131 11 6 0 1.479610 12.132320 4.227394 12 6 0 -0.105592 10.394858 5.142210 13 6 0 -0.065294 9.168648 4.189085 14 6 0 -1.364279 8.316395 4.369075 15 6 0 -1.369630 7.100463 3.431417 16 6 0 -1.497275 7.857342 5.797632 17 6 0 -2.208361 7.236602 8.038626 18 6 0 -0.889756 7.008691 7.764421 19 6 0 2.997219 4.747618 11.271978 20 6 0 0.110846 6.432119 8.681618 21 6 0 -0.107478 6.402876 10.064227 22 6 0 0.833233 5.848446 10.917193 23 6 0 2.017884 5.319985 10.391896 24 6 0 2.251846 5.352236 9.013039 25 6 0 1.301846 5.905462 8.168705 26 6 0 0.057837 9.654015 2.747349 27 6 0 1.183262 9.330982 1.991467 28 6 0 1.306145 9.807486 0.696401 29 6 0 0.343061 10.607131 0.103596 30 6 0 -0.785354 10.935831 0.846447 31 6 0 -0.906428 10.458301 2.140043 32 1 0 4.037448 11.802025 6.002416 33 1 0 0.820388 12.509004 3.458597 34 1 0 0.916301 7.957424 5.317631 35 1 0 -2.220436 8.952066 4.132485 36 1 0 -2.756601 7.023014 8.943967 37 1 0 -1.010525 6.831379 10.484944 38 1 0 0.658957 5.831165 11.986848 39 1 0 3.171056 4.943613 8.609177 40 1 0 1.477135 5.927196 7.099627 41 1 0 1.959017 8.713445 2.423646 42 1 0 0.474361 10.962663 -0.911095 43 1 0 -1.570739 11.558132 0.434480 44 1 0 -0.944902 11.045772 4.894996 45 1 0 -0.214858 10.059251 6.173906 46 1 0 -0.487737 6.482552 3.612517 47 1 0 -2.263861 6.495573 3.598422 48 1 0 -1.362001 7.422330 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898258 0.000000 3 F 8.727355 5.419648 0.000000 4 O 4.651720 4.243817 4.788003 0.000000 5 N 5.467740 3.874742 5.517449 2.839302 0.000000 6 N 5.980986 5.183546 6.110315 3.095143 1.352189 7 N 7.656867 5.292391 5.429658 4.451845 2.190483 8 N 2.553373 5.242927 7.426015 2.770074 4.368859 9 N 9.349629 12.645399 13.141367 8.990530 10.099231 10 C 7.258098 5.827171 6.012595 4.043248 2.083041 11 C 6.608470 3.986987 5.080844 3.766928 1.344795 12 C 4.095309 3.022232 5.800705 2.419294 1.446808 13 C 4.035232 2.884878 4.878790 1.403530 2.488048 14 C 2.848386 2.997907 5.891179 2.440625 3.845755 15 C 3.718418 3.811368 5.632895 2.950474 5.044458 16 C 1.733990 4.213262 7.179875 2.946274 4.275545 17 C 1.718385 6.313941 9.541744 4.990252 5.932970 18 C 2.539956 6.324306 8.795385 4.084171 5.335130 19 C 8.192656 11.533654 12.246681 7.961032 9.107184 20 C 3.986520 7.605654 9.489502 4.752158 6.026658 21 C 4.705030 8.677404 10.826679 6.061866 6.995375 22 C 6.079273 9.900615 11.619263 6.943353 7.894101 23 C 6.761463 10.172626 11.207480 6.746066 7.943088 24 C 6.292603 9.280963 9.921579 5.599754 7.103962 25 C 4.975586 7.967599 8.991474 4.470795 6.097221 26 C 5.263419 2.374593 3.622210 2.357367 2.980394 27 C 6.428860 3.623150 2.346651 2.644315 3.598720 28 C 7.598822 4.075781 1.343874 4.028666 4.599909 29 C 7.840713 3.615035 2.350687 4.942070 5.074822 30 C 6.919850 2.342501 3.607503 4.794205 4.654733 31 C 5.596022 1.355226 4.064713 3.683669 3.645309 32 H 8.055248 6.902103 6.646259 4.771636 3.124539 33 H 6.773024 3.363658 4.866899 4.242424 2.133717 34 H 4.137084 4.783497 5.734866 0.973612 3.221012 35 H 2.847029 2.274178 6.228894 3.356791 4.117594 36 H 2.454663 7.224248 10.620501 6.052893 6.858184 37 H 4.432936 8.679516 11.347451 6.562149 7.241076 38 H 6.778572 10.754682 12.658037 7.960292 8.731883 39 H 7.115229 9.727589 9.768432 5.788732 7.436629 40 H 4.914422 7.362402 7.999843 3.634368 5.621245 41 H 6.572380 4.511612 2.587768 2.245241 3.715942 42 H 8.874986 4.501433 2.594890 5.985286 6.036750 43 H 7.357912 2.554769 4.505993 5.763629 5.389065 44 H 4.133571 2.332069 6.139441 3.359867 2.075975 45 H 3.537328 3.865454 6.737778 2.713027 2.044067 46 H 4.210320 4.653594 5.518549 2.610553 5.164460 47 H 3.469059 4.387690 6.610585 3.935655 5.954231 48 H 4.613157 3.478463 4.914681 3.343560 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261681 0.000000 8 N 4.460441 6.420487 0.000000 9 N 9.116874 11.207310 7.625279 0.000000 10 C 1.319937 1.359456 5.744963 9.896409 0.000000 11 C 2.203773 1.320710 5.643271 11.272418 2.087473 12 C 2.435973 3.601451 3.344774 9.964531 3.472922 13 C 3.302858 4.373179 2.957475 9.972356 4.272890 14 C 4.627984 5.867189 2.474984 10.038555 5.724105 15 C 5.746793 6.875627 3.182862 10.375931 6.758269 16 C 4.746890 6.430673 1.302566 8.885694 6.005746 17 C 6.066947 8.062215 2.305051 7.760440 7.385237 18 C 5.264166 7.371763 1.379582 6.862649 6.569673 19 C 8.192985 10.340588 6.483007 1.159673 9.058090 20 C 5.627570 7.855908 2.463288 5.387988 6.854625 21 C 6.510525 8.763999 3.726251 4.831173 7.699740 22 C 7.218877 9.473966 4.871039 3.508478 8.300583 23 C 7.146147 9.357004 5.080080 2.595377 8.131555 24 C 6.348350 8.508580 4.247551 3.510075 7.330930 25 C 5.538189 7.718970 2.868357 4.832890 6.652099 26 C 4.004151 4.280309 4.423044 11.315660 4.599577 27 C 4.347253 4.330516 5.191411 11.492844 4.675792 28 C 5.411815 4.865312 6.542574 12.808372 5.491944 29 C 6.105351 5.330945 7.211510 13.891245 6.172490 30 C 5.867005 5.286340 6.683488 13.754265 6.114725 31 C 4.884770 4.780466 5.352270 12.531461 5.377450 32 H 2.098956 2.151012 6.376334 9.609662 1.080718 33 H 3.231884 2.148043 6.120381 12.211281 3.147162 34 H 3.247059 4.988337 1.937990 8.134176 4.363538 35 H 5.105919 6.106386 3.316777 10.932320 6.143109 36 H 6.937446 8.960010 3.347600 7.717565 8.244951 37 H 6.874007 9.084636 4.065362 5.634837 8.089810 38 H 8.036612 10.276399 5.828169 3.489841 9.088455 39 H 6.612150 8.655796 4.887883 3.492759 7.471123 40 H 5.152391 7.216002 2.524629 5.646802 6.236319 41 H 4.136836 4.399884 4.942370 10.693261 4.476125 42 H 7.042112 6.038745 8.286356 14.894286 6.981599 43 H 6.665437 5.967850 7.441375 14.662556 6.889456 44 H 3.260247 3.972105 4.039212 10.879013 4.124435 45 H 2.515576 4.194345 2.734788 9.116705 3.750676 46 H 5.640336 6.899348 3.003174 9.652927 6.634655 47 H 6.653162 7.873727 3.486215 10.574194 7.728623 48 H 6.077407 6.861579 4.185594 11.333108 6.940690 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342387 1.553597 0.000000 14 C 4.761204 2.549910 1.563999 0.000000 15 C 5.837066 3.921434 2.559833 1.535487 0.000000 16 C 5.440858 2.967381 2.521412 1.506385 2.487596 17 C 7.217665 4.773410 4.810873 3.917146 4.684909 18 C 6.661534 4.353967 4.257719 3.669283 4.360461 19 C 10.318097 8.893414 8.893360 8.911168 9.277912 20 C 7.362468 5.317665 5.263314 4.931990 5.495735 21 C 8.331507 6.337364 6.493733 6.138067 6.787770 22 C 9.200994 7.409567 7.556356 7.334690 7.902973 23 C 9.203191 7.604123 7.591225 7.529401 7.943149 24 C 8.334764 6.780035 6.573026 6.590069 6.879382 25 C 7.371519 5.594214 5.324925 5.230488 5.568367 26 C 3.217759 2.512154 1.526219 2.538037 3.004370 27 C 3.596482 3.566533 2.532740 3.629376 3.683196 28 C 4.231177 4.701407 3.806285 4.779440 4.687010 29 C 4.541327 5.063001 4.350541 5.133886 5.128784 30 C 4.241751 4.382729 3.848981 4.427811 4.661920 31 C 3.585046 3.107792 2.563062 3.125056 3.627297 32 H 3.130868 4.459243 5.201474 6.632954 7.612570 33 H 1.080515 2.856852 3.532142 4.814532 5.835173 34 H 4.351516 2.648796 1.924632 2.495930 3.085072 35 H 4.879894 2.752047 2.166737 1.092272 2.154948 36 H 8.142270 5.731539 5.869904 4.953891 5.684883 37 H 8.570746 6.485530 6.781897 6.303513 7.067786 38 H 10.029315 8.262015 8.512839 8.264401 8.883787 39 H 8.587114 7.243781 6.918243 7.065649 7.216580 40 H 6.837638 5.128012 4.621401 4.608451 4.789195 41 H 3.895131 3.805306 2.724302 3.871258 3.833694 42 H 5.364950 6.107475 5.433374 6.185751 6.097073 43 H 4.901073 5.065825 4.698198 5.102207 5.375211 44 H 2.739442 1.090525 2.189889 2.811045 4.229412 45 H 3.310249 1.090398 2.180609 2.759734 4.196328 46 H 6.014017 4.218072 2.779568 2.168798 1.091946 47 H 6.795741 4.716549 3.511112 2.172221 1.092443 48 H 5.800292 4.242881 2.824219 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226554 1.365961 0.000000 19 C 7.735588 6.614202 5.702981 0.000000 20 C 3.596483 2.537588 1.474751 4.228316 0.000000 21 C 4.717079 3.035106 2.503613 3.719904 1.400045 22 C 5.973008 4.411850 3.775557 2.453677 2.420808 23 C 6.316786 5.203119 4.267286 1.435704 2.792613 24 C 5.538078 4.939005 3.764646 2.454373 2.420717 25 C 4.155346 3.756382 2.486701 3.720913 1.399617 26 C 3.866605 6.243168 5.750363 10.265573 6.752701 27 C 4.883010 7.242766 6.558768 10.508356 7.369641 28 C 6.138794 8.536361 7.912783 11.845034 8.751317 29 C 6.585608 8.990824 8.553177 12.888413 9.542909 30 C 5.873514 8.211984 7.955608 12.700139 9.081658 31 C 4.526815 6.845995 6.598008 11.456116 7.748368 32 H 6.799678 7.999961 7.096341 8.866511 7.171626 33 H 5.699177 7.612373 7.191534 11.226158 8.044373 34 H 2.462878 4.205581 3.185705 7.077240 3.780440 35 H 2.119929 4.266251 4.328784 9.791510 5.699090 36 H 3.490190 1.079736 2.208312 6.610863 2.939428 37 H 4.822905 2.753814 2.728969 4.585138 2.160755 38 H 6.860111 5.077915 4.649083 2.674431 3.403838 39 H 6.179637 5.875496 4.633396 2.675658 3.403790 40 H 3.777270 4.022331 2.685844 4.594624 2.150439 41 H 4.905370 7.146755 6.288527 9.751852 6.912482 42 H 7.650973 10.058729 9.631162 13.907511 10.614995 43 H 6.516490 8.769562 8.653853 13.590464 9.854899 44 H 3.359458 5.097893 4.953247 9.791474 6.061263 45 H 2.575768 3.926650 3.505872 8.032510 4.421628 46 H 2.771993 4.808282 4.204373 8.591988 5.104570 47 H 2.697887 4.501957 4.416673 9.466667 5.610895 48 H 3.440269 5.717013 5.413287 10.251244 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407734 1.399502 0.000000 24 C 2.788414 2.425797 1.398938 0.000000 25 C 2.413839 2.788733 2.407919 1.386167 0.000000 26 C 8.008366 9.045990 9.003593 7.910616 6.707481 27 C 8.683851 9.587447 9.346223 8.140931 7.064454 28 C 10.067068 10.970972 10.707328 9.482092 8.429777 29 C 10.820948 11.824518 11.687945 10.518344 9.384612 30 C 10.294400 11.398300 11.424162 10.348640 9.125595 31 C 8.937421 10.065562 10.151206 9.126044 7.870806 32 H 7.926508 8.358655 8.084739 7.338392 6.851699 33 H 9.043235 9.999692 10.059156 9.171708 8.125496 34 H 5.098521 5.984127 5.823893 4.714523 3.533810 35 H 6.793270 8.061613 8.386632 7.535243 6.162738 36 H 2.942347 4.261471 5.271861 5.280229 4.280297 37 H 1.084486 2.133644 3.385886 3.872652 3.401373 38 H 2.147265 1.083897 2.156817 3.407376 3.872601 39 H 3.872391 3.407504 2.156282 1.083985 2.147817 40 H 3.395014 3.872289 3.391187 2.142872 1.083571 41 H 8.245460 9.034154 8.660949 7.402944 6.428246 42 H 11.899071 12.891563 12.727132 11.537971 10.426063 43 H 11.020428 12.176488 12.285879 11.256864 10.001133 44 H 6.998479 8.151123 8.472228 7.719704 6.495216 45 H 5.339963 6.428697 6.725862 6.025056 4.851141 46 H 6.463398 7.450191 7.320497 6.160241 4.928944 47 H 6.816540 7.973404 8.115827 7.142612 5.826662 48 H 7.844922 8.947017 8.939311 7.825653 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405871 1.385407 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442837 2.786048 2.381185 1.390392 0.000000 31 C 1.394814 2.379019 2.720872 2.393844 1.384227 32 H 5.571958 5.508188 6.292217 7.062035 7.112927 33 H 3.039461 3.519087 3.894084 3.886000 3.446246 34 H 3.197144 3.608503 4.993043 5.876709 5.635426 35 H 2.757147 4.038898 4.997518 5.053979 4.097906 36 H 7.296663 8.317841 9.606328 10.030252 9.206834 37 H 8.305362 9.121396 10.489983 11.129280 10.478447 38 H 10.017178 10.603360 11.987668 12.810984 12.339052 39 H 8.138860 8.185011 9.473499 10.602730 10.574490 40 H 5.903042 6.145357 7.489138 8.493077 8.325115 41 H 2.145680 1.081631 2.146286 3.402939 3.867574 42 H 3.907719 3.404379 2.147171 1.083162 2.162534 43 H 3.409881 3.868970 3.377843 2.162526 1.083423 44 H 2.748611 3.987489 4.922273 4.980840 4.053184 45 H 3.461194 4.469665 5.690333 6.120466 5.429151 46 H 3.332317 3.678803 4.772518 5.478585 5.250849 47 H 4.011279 4.743891 5.668812 5.992892 5.429111 48 H 2.669407 3.205976 3.958323 4.274007 3.879762 31 32 33 34 35 31 C 0.000000 32 H 6.416029 0.000000 33 H 2.987619 4.161767 0.000000 34 H 4.435515 4.999144 4.917529 0.000000 35 H 2.822266 7.126010 4.727848 3.497571 0.000000 36 H 7.843323 8.811967 8.542847 5.245345 5.211437 37 H 9.099603 8.383460 9.217224 5.628655 6.805508 38 H 10.991833 9.103779 10.832851 7.004688 8.928715 39 H 9.428009 7.388075 9.449299 5.000125 8.073206 40 H 7.128097 6.501745 7.550405 2.758962 5.623682 41 H 3.366858 5.163990 4.095591 3.167645 4.521604 42 H 3.386798 7.822835 4.648130 6.929921 6.061528 43 H 2.135388 7.906526 3.970759 6.557105 4.570441 44 H 2.817156 5.159662 2.705650 3.630508 2.567492 45 H 4.112123 4.598780 3.800780 2.535824 3.068485 46 H 4.260289 7.381443 6.168712 2.655934 3.061227 47 H 4.435392 8.581615 6.759697 3.899503 2.514252 48 H 3.079932 7.835958 5.637729 3.749896 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336690 0.000000 38 H 4.727120 2.458315 0.000000 39 H 6.290717 4.956590 4.301983 0.000000 40 H 4.746254 4.297251 4.956164 2.472963 0.000000 41 H 8.222481 8.794594 10.072365 7.344485 5.464448 42 H 11.094241 12.212375 13.882481 11.581740 9.514891 43 H 9.715191 11.120605 13.085370 11.535257 9.242357 44 H 5.988238 7.000923 8.947561 8.244550 6.076716 45 H 4.832435 5.444014 7.240895 6.600357 4.560008 46 H 5.819296 6.901104 8.477537 6.381356 4.040926 47 H 5.394056 7.007696 8.907862 7.553448 5.155244 48 H 6.714874 8.126425 9.937832 8.087022 5.700768 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519442 0.000000 44 H 4.469907 5.977617 4.533254 0.000000 45 H 4.538874 7.175542 6.084904 1.772512 0.000000 46 H 3.518082 6.438951 6.085583 4.762009 4.407714 47 H 4.912408 6.912922 6.010029 4.911727 4.850910 48 H 3.563346 5.175709 4.578574 4.426064 4.754466 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321901 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5402068612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4977533095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000012 -0.000009 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2262 856. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3120 1643. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000762 0.000001461 0.000000997 2 9 0.000000360 0.000001744 0.000001242 3 9 -0.000002124 0.000000505 0.000000423 4 8 -0.000001241 0.000000638 0.000002564 5 7 0.000000365 -0.000001611 0.000001349 6 7 -0.000000283 -0.000000956 -0.000001619 7 7 0.000001383 -0.000000762 0.000000973 8 7 -0.000000136 0.000000028 -0.000002933 9 7 0.000001236 -0.000003512 -0.000000622 10 6 0.000003521 -0.000000871 -0.000000025 11 6 0.000000464 -0.000000285 -0.000001446 12 6 0.000002732 0.000002389 0.000000606 13 6 -0.000000336 -0.000002158 -0.000000133 14 6 -0.000001840 0.000002903 -0.000000233 15 6 -0.000002270 0.000000126 0.000000057 16 6 0.000000548 0.000000315 0.000001252 17 6 -0.000000622 0.000000814 0.000000164 18 6 0.000000703 0.000001290 0.000000053 19 6 -0.000003622 -0.000000569 -0.000004134 20 6 -0.000000709 0.000000008 -0.000001920 21 6 0.000000673 -0.000001658 0.000002676 22 6 -0.000000937 -0.000000245 -0.000000134 23 6 0.000001591 -0.000002829 -0.000000710 24 6 -0.000000460 -0.000002446 -0.000001366 25 6 0.000001421 -0.000001110 -0.000001139 26 6 -0.000000503 0.000002263 -0.000001016 27 6 -0.000001938 0.000000749 0.000001189 28 6 0.000001208 0.000000288 -0.000002251 29 6 -0.000000690 0.000000888 0.000001428 30 6 -0.000001094 0.000001623 0.000001706 31 6 0.000001070 0.000000474 -0.000000797 32 1 0.000002045 -0.000002100 0.000000095 33 1 0.000001657 -0.000000239 0.000001015 34 1 0.000001584 -0.000000840 0.000000880 35 1 0.000000703 0.000000590 0.000001674 36 1 -0.000000978 0.000000760 0.000000993 37 1 0.000000949 -0.000000520 0.000000406 38 1 0.000000454 -0.000001323 -0.000000906 39 1 -0.000000903 -0.000001763 -0.000001492 40 1 -0.000000469 -0.000001095 -0.000000499 41 1 -0.000000819 -0.000000151 -0.000000661 42 1 -0.000000400 0.000001147 -0.000000196 43 1 -0.000000059 0.000001837 0.000001003 44 1 0.000000987 -0.000000076 0.000001314 45 1 0.000000601 -0.000000340 -0.000000483 46 1 -0.000001177 0.000000711 -0.000000106 47 1 -0.000000565 0.000002220 0.000000296 48 1 -0.000001320 0.000001691 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004134 RMS 0.000001369 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 0.000003466 RMS 0.000000687 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= 3.68D-10 DEPred=-3.59D-11 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00166 0.00238 0.00355 0.00483 0.00632 Eigenvalues --- 0.00816 0.00889 0.01014 0.01485 0.01597 Eigenvalues --- 0.01681 0.01794 0.01952 0.01973 0.02008 Eigenvalues --- 0.02044 0.02096 0.02137 0.02159 0.02170 Eigenvalues --- 0.02181 0.02240 0.02269 0.02370 0.02385 Eigenvalues --- 0.02411 0.02518 0.02578 0.02696 0.02861 Eigenvalues --- 0.02999 0.03416 0.03818 0.04379 0.04829 Eigenvalues --- 0.04941 0.05112 0.05157 0.05456 0.05526 Eigenvalues --- 0.05767 0.05995 0.06333 0.06848 0.07068 Eigenvalues --- 0.07224 0.08087 0.08316 0.09526 0.11386 Eigenvalues --- 0.12502 0.13510 0.13885 0.14520 0.14559 Eigenvalues --- 0.14881 0.14972 0.15274 0.15486 0.15650 Eigenvalues --- 0.15732 0.15897 0.16008 0.16089 0.16718 Eigenvalues --- 0.17584 0.17860 0.19180 0.19252 0.20231 Eigenvalues --- 0.20866 0.21374 0.21690 0.22154 0.22197 Eigenvalues --- 0.22545 0.23272 0.23503 0.23758 0.24086 Eigenvalues --- 0.24884 0.24935 0.25309 0.25873 0.26655 Eigenvalues --- 0.27929 0.29150 0.29490 0.30087 0.31174 Eigenvalues --- 0.32028 0.32606 0.33443 0.33772 0.34194 Eigenvalues --- 0.34366 0.34556 0.34931 0.35005 0.35150 Eigenvalues --- 0.35455 0.35538 0.35588 0.35615 0.35714 Eigenvalues --- 0.35834 0.35956 0.36318 0.36588 0.37373 Eigenvalues --- 0.37461 0.37829 0.38097 0.39024 0.39576 Eigenvalues --- 0.41118 0.41544 0.42575 0.42871 0.44465 Eigenvalues --- 0.45013 0.45364 0.45821 0.46283 0.46741 Eigenvalues --- 0.47430 0.48235 0.49164 0.49681 0.50546 Eigenvalues --- 0.51428 0.51791 0.52188 0.54129 0.58439 Eigenvalues --- 0.60750 0.65827 1.27815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-2.39696095D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03253 0.20530 0.01422 0.17811 0.56985 Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64489 0.00000 0.00000 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-0.02330 D106 3.10758 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 -0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00001 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.894442D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992100 7.926207 6.673681 2 9 0 -2.014835 10.809369 2.836362 3 9 0 2.403551 9.481232 -0.007311 4 8 0 1.073319 8.394734 4.462043 5 7 0 1.118733 11.163820 5.087800 6 7 0 2.143238 10.900655 5.930144 7 7 0 2.713912 12.533195 4.472634 8 7 0 -0.509839 7.358281 6.485078 9 7 0 3.787406 4.284658 11.983386 10 6 0 3.070932 11.746330 5.522160 11 6 0 1.479648 12.132285 4.227398 12 6 0 -0.105594 10.394855 5.142204 13 6 0 -0.065298 9.168643 4.189079 14 6 0 -1.364280 8.316387 4.369066 15 6 0 -1.369623 7.100457 3.431406 16 6 0 -1.497274 7.857332 5.797622 17 6 0 -2.208363 7.236605 8.038618 18 6 0 -0.889755 7.008700 7.764417 19 6 0 2.997215 4.747639 11.271986 20 6 0 0.110848 6.432131 8.681618 21 6 0 -0.107478 6.402888 10.064229 22 6 0 0.833232 5.848465 10.917197 23 6 0 2.017883 5.319999 10.391902 24 6 0 2.251847 5.352243 9.013045 25 6 0 1.301852 5.905473 8.168708 26 6 0 0.057828 9.654020 2.747343 27 6 0 1.183258 9.331012 1.991461 28 6 0 1.306135 9.807524 0.696395 29 6 0 0.343035 10.607152 0.103593 30 6 0 -0.785388 10.935828 0.846445 31 6 0 -0.906451 10.458292 2.140038 32 1 0 4.037457 11.801943 6.002461 33 1 0 0.820445 12.508977 3.458590 34 1 0 0.916328 7.957448 5.317645 35 1 0 -2.220439 8.952054 4.132483 36 1 0 -2.756611 7.023020 8.943956 37 1 0 -1.010524 6.831392 10.484946 38 1 0 0.658956 5.831189 11.986851 39 1 0 3.171058 4.943619 8.609185 40 1 0 1.477146 5.927203 7.099631 41 1 0 1.959024 8.713486 2.423636 42 1 0 0.474328 10.962687 -0.911098 43 1 0 -1.570785 11.558115 0.434480 44 1 0 -0.944900 11.045774 4.894989 45 1 0 -0.214874 10.059240 6.173894 46 1 0 -0.487717 6.482562 3.612495 47 1 0 -2.263841 6.495554 3.598418 48 1 0 -1.362009 7.422330 2.387649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651719 4.243819 4.788019 0.000000 5 N 5.467732 3.874772 5.517429 2.839274 0.000000 6 N 5.980959 5.183569 6.110311 3.095106 1.352187 7 N 7.656860 5.292449 5.429614 4.451799 2.190482 8 N 2.553376 5.242914 7.426027 2.770071 4.368839 9 N 9.349628 12.645390 13.141395 8.990527 10.099197 10 C 7.258077 5.827215 6.012580 4.043204 2.083043 11 C 6.608473 3.987042 5.080791 3.766889 1.344796 12 C 4.095309 3.022239 5.800692 2.419285 1.446805 13 C 4.035228 2.884878 4.878793 1.403529 2.488043 14 C 2.848383 2.997893 5.891188 2.440629 3.845751 15 C 3.718419 3.811352 5.632913 2.950480 5.044450 16 C 1.733991 4.213247 7.179885 2.946273 4.275535 17 C 1.718385 6.313918 9.541755 4.990249 5.932951 18 C 2.539957 6.324288 8.795399 4.084167 5.335103 19 C 8.192654 11.533644 12.246709 7.961029 9.107152 20 C 3.986522 7.605640 9.489520 4.752154 6.026628 21 C 4.705035 8.677393 10.826698 6.061866 6.995349 22 C 6.079276 9.900603 11.619284 6.943352 7.894072 23 C 6.761465 10.172619 11.207508 6.746067 7.943060 24 C 6.292606 9.280960 9.921612 5.599758 7.103937 25 C 4.975590 7.967592 8.991501 4.470795 6.097191 26 C 5.263414 2.374592 3.622209 2.357376 2.980396 27 C 6.428863 3.623147 2.346651 2.644330 3.598704 28 C 7.598824 4.075782 1.343872 4.028683 4.599903 29 C 7.840703 3.615033 2.350686 4.942084 5.074831 30 C 6.919832 2.342500 3.607504 4.794216 4.654756 31 C 5.596008 1.355226 4.064710 3.683676 3.645331 32 H 8.055217 6.902146 6.646255 4.771590 3.124541 33 H 6.773041 3.363725 4.866820 4.242389 2.133717 34 H 4.137102 4.783507 5.734886 0.973612 3.220965 35 H 2.847017 2.274164 6.228902 3.356793 4.117597 36 H 2.454659 7.224222 10.620512 6.052893 6.858167 37 H 4.432946 8.679504 11.347468 6.562149 7.241054 38 H 6.778576 10.754668 12.658055 7.960289 8.731853 39 H 7.115231 9.727589 9.768470 5.788738 7.436605 40 H 4.914429 7.362401 7.999874 3.634371 5.621217 41 H 6.572390 4.511610 2.587768 2.245257 3.715912 42 H 8.874976 4.501433 2.594888 5.985301 6.036762 43 H 7.357888 2.554768 4.505993 5.763639 5.389097 44 H 4.133578 2.332079 6.139419 3.359861 2.075979 45 H 3.537315 3.865446 6.737770 2.713016 2.044066 46 H 4.210333 4.653572 5.518555 2.610549 5.164435 47 H 3.469059 4.387680 6.610606 3.935654 5.954223 48 H 4.613150 3.478442 4.914708 3.343576 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460401 6.420454 0.000000 9 N 9.116821 11.207235 7.625278 0.000000 10 C 1.319937 1.359457 5.744920 9.896329 0.000000 11 C 2.203772 1.320711 5.643252 11.272371 2.087475 12 C 2.435966 3.601449 3.344773 9.964524 3.472919 13 C 3.302847 4.373170 2.957471 9.972354 4.272881 14 C 4.627967 5.867183 2.474983 10.038554 5.724092 15 C 5.746772 6.875613 3.182863 10.375936 6.758248 16 C 4.746862 6.430659 1.302565 8.885691 6.005721 17 C 6.066906 8.062189 2.305054 7.760440 7.385197 18 C 5.264116 7.371722 1.379584 6.862648 6.569619 19 C 8.192933 10.340518 6.483006 1.159674 9.058013 20 C 5.627514 7.855855 2.463289 5.387986 6.854559 21 C 6.510475 8.763950 3.726257 4.831168 7.699678 22 C 7.218824 9.473909 4.871043 3.508475 8.300514 23 C 7.146097 9.356942 5.080083 2.595374 8.131484 24 C 6.348303 8.508519 4.247555 3.510072 7.330861 25 C 5.538135 7.718909 2.868360 4.832886 6.652027 26 C 4.004155 4.280311 4.423045 11.315666 4.599583 27 C 4.347248 4.330485 5.191420 11.492861 4.675779 28 C 5.411821 4.865296 6.542584 12.808393 5.491948 29 C 6.105372 5.330968 7.211511 13.891259 6.172521 30 C 5.867033 5.286391 6.683484 13.754271 6.114771 31 C 4.884791 4.780508 5.352265 12.531462 5.377486 32 H 2.098956 2.151016 6.376280 9.609555 1.080719 33 H 3.231882 2.148044 6.120372 12.211242 3.147164 34 H 3.246987 4.988267 1.938002 8.134161 4.363458 35 H 5.105909 6.106398 3.316770 10.932312 6.143109 36 H 6.937408 8.959987 3.347606 7.717572 8.244914 37 H 6.873961 9.084596 4.065372 5.634830 8.089756 38 H 8.036559 10.276341 5.828173 3.489838 9.088386 39 H 6.612106 8.655732 4.887886 3.492756 7.471053 40 H 5.152339 7.215943 2.524633 5.646797 6.236250 41 H 4.136815 4.399821 4.942386 10.693284 4.476085 42 H 7.042138 6.038776 8.286359 14.894304 6.981638 43 H 6.665474 5.967923 7.441367 14.662558 6.889517 44 H 3.260245 3.972116 4.039216 10.879006 4.124442 45 H 2.515568 4.194344 2.734779 9.116701 3.750673 46 H 5.640298 6.899306 3.003182 9.652941 6.634610 47 H 6.653135 7.873715 3.486205 10.574183 7.728599 48 H 6.077397 6.861576 4.185596 11.333120 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837058 3.921436 2.559830 1.535488 0.000000 16 C 5.440854 2.967384 2.521409 1.506384 2.487597 17 C 7.217653 4.773405 4.810868 3.917144 4.684914 18 C 6.661509 4.353959 4.257714 3.669282 4.360468 19 C 10.318053 8.893407 8.893358 8.911166 9.277916 20 C 7.362435 5.317658 5.263310 4.931990 5.495742 21 C 8.331480 6.337360 6.493733 6.138070 6.787780 22 C 9.200959 7.409561 7.556355 7.334692 7.902982 23 C 9.203154 7.604120 7.591226 7.529403 7.943156 24 C 8.334727 6.780036 6.573030 6.590073 6.879390 25 C 7.371480 5.594210 5.324925 5.230492 5.568375 26 C 3.217753 2.512151 1.526222 2.538038 3.004370 27 C 3.596442 3.566523 2.532742 3.629383 3.683208 28 C 4.231147 4.701399 3.806290 4.779448 4.687022 29 C 4.541331 5.062996 4.350544 5.133885 5.128785 30 C 4.241785 4.382729 3.848984 4.427804 4.661912 31 C 3.585079 3.107795 2.563065 3.125049 3.627287 32 H 3.130872 4.459239 5.201463 6.632935 7.612543 33 H 1.080514 2.856854 3.532136 4.814540 5.835171 34 H 4.351463 2.648784 1.924641 2.495959 3.085111 35 H 4.879910 2.752050 2.166737 1.092269 2.154949 36 H 8.142260 5.731534 5.869900 4.953888 5.684888 37 H 8.570726 6.485528 6.781898 6.303518 7.067799 38 H 10.029281 8.262009 8.512837 8.264402 8.883796 39 H 8.587075 7.243783 6.918249 7.065654 7.216588 40 H 6.837600 5.128012 4.621405 4.608459 4.789207 41 H 3.895067 3.805294 2.724305 3.871270 3.833713 42 H 5.364958 6.107471 5.433378 6.185751 6.097074 43 H 4.901127 5.065829 4.698200 5.102197 5.375197 44 H 2.739456 1.090525 2.189892 2.811054 4.229420 45 H 3.310252 1.090397 2.180602 2.759723 4.196318 46 H 6.013984 4.218064 2.779554 2.168797 1.091947 47 H 6.795739 4.716551 3.511108 2.172221 1.092441 48 H 5.800290 4.242882 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203122 4.267287 1.435700 2.792613 24 C 5.538080 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756387 2.486704 3.720909 1.399619 26 C 3.866605 6.243165 5.750362 10.265579 6.752703 27 C 4.883017 7.242772 6.558776 10.508372 7.369652 28 C 6.138801 8.536367 7.912793 11.845054 8.751330 29 C 6.585606 8.990819 8.553177 12.888426 9.542914 30 C 5.873507 8.211971 7.955600 12.700144 9.081655 31 C 4.526807 6.845983 6.598000 11.456117 7.748363 32 H 6.799644 7.999907 7.096272 8.866408 7.171542 33 H 5.699183 7.612374 7.191521 11.226123 8.044352 34 H 2.462900 4.205591 3.185710 7.077226 3.780437 35 H 2.119922 4.266239 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822913 2.753823 2.728975 4.585131 2.160759 38 H 6.860112 5.077919 4.649084 2.674428 3.403839 39 H 6.179639 5.875500 4.633399 2.675656 3.403791 40 H 3.777275 4.022338 2.685851 4.594618 2.150442 41 H 4.905383 7.146769 6.288544 9.751876 6.912501 42 H 7.650972 10.058724 9.631163 13.907527 10.615001 43 H 6.516479 8.769542 8.653841 13.590465 9.854891 44 H 3.359468 5.097893 4.953244 9.791468 6.061259 45 H 2.575758 3.926635 3.505856 8.032506 4.421617 46 H 2.771999 4.808301 4.204392 8.592002 5.104588 47 H 2.697882 4.501956 4.416671 9.466655 5.610891 48 H 3.440267 5.717014 5.413293 10.251255 6.539407 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008371 9.045994 9.003601 7.910628 6.707489 27 C 8.683864 9.587461 9.346242 8.140954 7.064472 28 C 10.067083 10.970988 10.707349 9.482119 8.429798 29 C 10.820954 11.824525 11.687959 10.518363 9.384625 30 C 10.294399 11.398300 11.424168 10.348651 9.125601 31 C 8.937419 10.065560 10.151208 9.126051 7.870808 32 H 7.926426 8.358563 8.084643 7.338300 6.851607 33 H 9.043220 9.999669 10.059129 9.171680 8.125468 34 H 5.098519 5.984120 5.823885 4.714519 3.533807 35 H 6.793266 8.061607 8.386627 7.535242 6.162735 36 H 2.942360 4.261482 5.271871 5.280239 4.280309 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245481 9.034176 8.660975 7.402973 6.428271 42 H 11.899079 12.891572 12.727148 11.537993 10.426078 43 H 11.020422 12.176483 12.285881 11.256871 10.001134 44 H 6.998479 8.151120 8.472227 7.719707 6.495215 45 H 5.339957 6.428691 6.725860 6.025057 4.851136 46 H 6.463420 7.450211 7.320514 6.160257 4.928962 47 H 6.816539 7.973400 8.115819 7.142604 5.826656 48 H 7.844934 8.947028 8.939324 7.825668 6.543520 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571967 5.508182 6.292230 7.062076 7.112980 33 H 3.039447 3.519029 3.894030 3.885983 3.446273 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757149 4.038903 4.997525 5.053978 4.097900 36 H 7.296660 8.317848 9.606333 10.030245 9.206817 37 H 8.305367 9.121408 10.489996 11.129284 10.478445 38 H 10.017181 10.603372 11.987681 12.810989 12.339049 39 H 8.138874 8.185038 9.473530 10.602755 10.574506 40 H 5.903054 6.145380 7.489164 8.493096 8.325127 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987473 4.922257 4.980827 4.053177 45 H 3.461188 4.469658 5.690328 6.120459 5.429145 46 H 3.332305 3.678801 4.772517 5.478575 5.250831 47 H 4.011282 4.743904 5.668828 5.992898 5.429108 48 H 2.669411 3.205997 3.958344 4.274011 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987651 4.161772 0.000000 34 H 4.435530 4.999055 4.917488 0.000000 35 H 2.822261 7.126005 4.727876 3.497593 0.000000 36 H 7.843308 8.811916 8.542850 5.245357 5.211423 37 H 9.099600 8.383386 9.217218 5.628655 6.805504 38 H 10.991829 9.103686 10.832828 7.004679 8.928707 39 H 9.428020 7.387981 9.449267 5.000121 8.073205 40 H 7.128104 6.501657 7.550377 2.758965 5.623685 41 H 3.366856 5.163956 4.095515 3.167665 4.521613 42 H 3.386798 7.822886 4.648117 6.929940 6.061528 43 H 2.135388 7.906595 3.970814 6.557121 4.570430 44 H 2.817156 5.159667 2.705669 3.630504 2.567505 45 H 4.112118 4.598774 3.800786 2.535805 3.068470 46 H 4.260270 7.381391 6.168683 2.655968 3.061226 47 H 4.435389 8.581581 6.759706 3.899533 2.514259 48 H 3.079920 7.835949 5.637729 3.749939 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222498 8.794613 10.072383 7.344518 5.464478 42 H 11.094235 12.212380 13.882488 11.581767 9.514911 43 H 9.715166 11.120597 13.085362 11.535269 9.242364 44 H 5.988237 7.000925 8.947556 8.244553 6.076720 45 H 4.832422 5.444009 7.240888 6.600360 4.560006 46 H 5.819317 6.901130 8.477558 6.381370 4.040944 47 H 5.394054 7.007700 8.907858 7.553438 5.155241 48 H 6.714873 8.126436 9.937842 8.087040 5.700788 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977605 4.533251 0.000000 45 H 4.538868 7.175537 6.084899 1.772508 0.000000 46 H 3.518089 6.438940 6.085561 4.762007 4.407702 47 H 4.912426 6.912928 6.010021 4.911741 4.850897 48 H 3.563374 5.175712 4.578556 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5416425551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991889635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000014 0.000003 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2339 2303. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3667 3666. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000040 0.000001427 0.000000856 2 9 0.000000390 0.000001656 0.000001091 3 9 -0.000001044 -0.000000021 -0.000000418 4 8 -0.000000361 -0.000000185 -0.000000251 5 7 0.000001065 -0.000000364 0.000000136 6 7 0.000001596 -0.000001096 0.000000019 7 7 0.000001487 -0.000000947 0.000000299 8 7 -0.000000309 0.000000144 0.000000315 9 7 -0.000000181 -0.000002874 -0.000001773 10 6 0.000001532 -0.000001159 -0.000000184 11 6 0.000001439 -0.000000071 0.000000362 12 6 0.000000509 0.000000089 0.000000414 13 6 -0.000000086 0.000000628 0.000000258 14 6 -0.000000323 0.000001023 0.000000333 15 6 -0.000001176 0.000001309 0.000000215 16 6 -0.000000063 0.000000737 0.000000432 17 6 0.000000201 0.000000703 0.000000490 18 6 0.000000012 0.000000073 -0.000000293 19 6 -0.000000160 -0.000002453 -0.000001399 20 6 -0.000000118 -0.000000516 -0.000000388 21 6 0.000000221 -0.000000567 -0.000000530 22 6 0.000000254 -0.000001331 -0.000000542 23 6 -0.000000198 -0.000001737 -0.000001064 24 6 -0.000000468 -0.000001533 -0.000001253 25 6 -0.000000656 -0.000000921 -0.000000734 26 6 -0.000000324 0.000000700 0.000000452 27 6 -0.000000565 0.000000179 -0.000000181 28 6 -0.000000810 0.000000464 -0.000000055 29 6 -0.000000477 0.000001033 0.000000390 30 6 -0.000000034 0.000001481 0.000000753 31 6 0.000000014 0.000001093 0.000000797 32 1 0.000001628 -0.000001836 -0.000000408 33 1 0.000001319 0.000000127 0.000000664 34 1 -0.000000342 -0.000000267 -0.000000265 35 1 -0.000000185 0.000001483 0.000000745 36 1 0.000000234 0.000000778 0.000000563 37 1 0.000000591 -0.000000349 0.000000059 38 1 0.000000529 -0.000001450 -0.000000585 39 1 -0.000000797 -0.000001936 -0.000001449 40 1 -0.000000764 -0.000000858 -0.000000765 41 1 -0.000000743 -0.000000230 -0.000000422 42 1 -0.000000614 0.000001152 0.000000463 43 1 0.000000071 0.000001919 0.000001128 44 1 0.000001097 0.000000674 0.000000833 45 1 0.000000963 0.000000148 0.000000463 46 1 -0.000001474 0.000000714 -0.000000160 47 1 -0.000001501 0.000001577 0.000000320 48 1 -0.000001340 0.000001387 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000000902 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 0.000000765 RMS 0.000000104 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= -1.31D-10 DEPred=-2.89D-10 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00111 0.00226 0.00308 0.00387 Eigenvalues --- 0.00745 0.00858 0.01098 0.01206 0.01481 Eigenvalues --- 0.01619 0.01753 0.01823 0.01856 0.01933 Eigenvalues --- 0.01985 0.02027 0.02057 0.02097 0.02134 Eigenvalues --- 0.02169 0.02199 0.02244 0.02258 0.02273 Eigenvalues --- 0.02395 0.02513 0.02562 0.02837 0.03013 Eigenvalues --- 0.03072 0.03312 0.03813 0.04183 0.04356 Eigenvalues --- 0.04687 0.04805 0.05065 0.05199 0.05394 Eigenvalues --- 0.05474 0.06020 0.06190 0.06564 0.06937 Eigenvalues --- 0.07338 0.07734 0.08056 0.10371 0.10506 Eigenvalues --- 0.10844 0.12673 0.13387 0.13565 0.14235 Eigenvalues --- 0.14497 0.14538 0.14928 0.15249 0.15336 Eigenvalues --- 0.15650 0.15874 0.15939 0.15963 0.16109 Eigenvalues --- 0.16570 0.17474 0.17630 0.18583 0.19946 Eigenvalues --- 0.20916 0.21167 0.21693 0.22034 0.22337 Eigenvalues --- 0.22352 0.22894 0.23339 0.23713 0.23883 Eigenvalues --- 0.24518 0.24867 0.25335 0.25657 0.26335 Eigenvalues --- 0.27075 0.28312 0.29381 0.29623 0.29761 Eigenvalues --- 0.31391 0.31880 0.33077 0.33159 0.33529 Eigenvalues --- 0.34115 0.34455 0.34603 0.34902 0.35270 Eigenvalues --- 0.35282 0.35425 0.35496 0.35657 0.35759 Eigenvalues --- 0.35881 0.35930 0.36176 0.36585 0.36668 Eigenvalues --- 0.37468 0.37787 0.38256 0.39530 0.39606 Eigenvalues --- 0.40885 0.42113 0.42884 0.43186 0.43902 Eigenvalues --- 0.45400 0.45626 0.46418 0.47008 0.47569 Eigenvalues --- 0.47965 0.48297 0.49249 0.49541 0.50076 Eigenvalues --- 0.51989 0.52697 0.53125 0.54858 0.57722 Eigenvalues --- 0.60626 0.63713 1.26288 Eigenvalue 1 is 1.05D-05 Eigenvector: D13 D48 D25 D11 D49 1 -0.30223 -0.24255 0.23259 -0.22204 -0.19166 D50 D62 D60 D52 D93 1 -0.17218 0.16176 0.14783 -0.14679 0.13796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-9.97068669D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.86763 0.26005 -1.15549 0.02404 0.00376 Iteration 1 RMS(Cart)= 0.00013583 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 3.27677 0.00000 0.00000 -0.00002 -0.00002 3.27675 R2 3.24728 0.00000 0.00000 0.00002 0.00002 3.24730 R3 2.56101 0.00000 0.00000 0.00001 0.00001 2.56102 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00002 0.00001 1.83987 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55525 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49578 0.00000 0.00000 0.00002 0.00001 2.49579 R13 2.46149 0.00000 0.00000 -0.00001 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00002 0.00002 2.60705 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00003 0.00004 2.93591 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00001 0.00001 2.06056 R21 2.95553 0.00000 0.00000 0.00002 0.00003 2.95555 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 -0.00001 -0.00001 2.06440 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00001 0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00001 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00002 0.00002 2.78690 R32 2.71308 0.00000 0.00000 0.00004 0.00004 2.71312 R33 2.64571 0.00000 0.00000 0.00002 0.00001 2.64572 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R43 2.63363 0.00000 0.00000 -0.00001 -0.00001 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04399 R47 2.61738 0.00000 0.00000 -0.00001 -0.00001 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00001 0.00001 1.56300 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86268 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11098 0.00000 0.00000 0.00001 0.00002 2.11100 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00004 0.00004 1.78780 A7 1.78552 0.00000 0.00000 0.00002 0.00002 1.78554 A8 1.95816 0.00000 0.00000 0.00002 0.00002 1.95817 A9 2.00963 0.00000 0.00000 -0.00004 -0.00004 2.00960 A10 2.12253 0.00000 0.00000 0.00001 0.00001 2.12255 A11 2.15100 0.00000 0.00000 0.00002 0.00002 2.15102 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 -0.00001 -0.00001 2.14426 A14 2.20986 0.00000 0.00000 0.00001 0.00002 2.20987 A15 1.95463 0.00000 0.00000 0.00001 0.00001 1.95463 A16 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A17 1.85873 0.00000 0.00000 0.00004 0.00003 1.85877 A18 1.93050 0.00000 0.00000 0.00002 0.00002 1.93051 A19 1.91785 0.00000 0.00000 -0.00003 -0.00004 1.91782 A20 1.89766 0.00000 0.00000 -0.00002 -0.00002 1.89764 A21 1.91445 0.00000 0.00000 -0.00003 -0.00002 1.91443 A22 1.92937 0.00000 0.00000 0.00005 0.00005 1.92941 A23 1.86882 0.00000 0.00000 -0.00001 -0.00001 1.86881 A24 1.91553 0.00000 0.00000 -0.00002 -0.00002 1.91551 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00001 0.00001 1.92732 A27 1.94349 0.00000 0.00000 0.00001 0.00001 1.94350 A28 1.92679 0.00000 0.00000 -0.00002 -0.00002 1.92677 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91504 0.00000 0.00000 0.00002 0.00002 1.91506 A31 1.90271 0.00000 0.00000 0.00000 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00002 0.00002 1.88975 A33 1.92199 0.00000 0.00000 0.00001 0.00001 1.92200 A34 1.92620 0.00000 0.00000 -0.00002 -0.00002 1.92618 A35 1.92853 0.00000 0.00000 -0.00002 -0.00002 1.92851 A36 1.89908 0.00000 0.00000 0.00001 0.00001 1.89909 A37 1.89609 0.00000 0.00000 0.00001 0.00002 1.89611 A38 1.89121 0.00000 0.00000 0.00001 0.00001 1.89122 A39 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 -0.00001 -0.00001 1.92600 A43 2.11042 0.00000 0.00000 -0.00002 -0.00002 2.11040 A44 2.24653 0.00000 0.00000 0.00003 0.00003 2.24656 A45 1.99293 0.00000 0.00000 -0.00001 -0.00001 1.99292 A46 2.08170 0.00000 0.00000 0.00001 0.00001 2.08171 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00003 0.00003 2.11364 A49 2.09042 0.00000 0.00000 -0.00002 -0.00002 2.09040 A50 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07914 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10647 A52 2.09984 0.00000 0.00000 -0.00001 -0.00001 2.09983 A53 2.07673 0.00000 0.00000 0.00001 0.00001 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00001 0.00001 2.09987 A56 2.09497 0.00000 0.00000 -0.00001 -0.00001 2.09496 A57 2.09193 0.00000 0.00000 0.00002 0.00002 2.09195 A58 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09357 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00001 2.09981 A63 2.10615 0.00000 0.00000 0.00000 0.00001 2.10616 A64 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13992 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00001 0.00001 2.07590 A74 2.13766 0.00000 0.00000 -0.00001 -0.00001 2.13765 A75 2.06252 0.00000 0.00000 0.00001 0.00002 2.06253 A76 2.10152 0.00000 0.00000 -0.00001 -0.00001 2.10151 A77 2.11915 0.00000 0.00000 -0.00001 -0.00001 2.11914 A78 2.08142 0.00000 0.00000 -0.00001 -0.00001 2.08141 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00001 0.00001 2.08301 A81 2.08412 0.00000 0.00000 -0.00001 -0.00001 2.08411 A82 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14258 0.00000 0.00000 0.00008 0.00008 3.14266 D1 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D2 3.12811 0.00000 0.00000 0.00002 0.00002 3.12813 D3 0.00819 0.00000 0.00000 -0.00004 -0.00004 0.00815 D4 -3.11231 0.00000 0.00000 -0.00001 -0.00001 -3.11233 D5 1.24830 0.00000 0.00000 -0.00001 -0.00001 1.24829 D6 -0.86634 0.00000 -0.00001 0.00000 0.00000 -0.86634 D7 -2.96654 0.00000 0.00000 -0.00003 -0.00003 -2.96657 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D9 3.08552 0.00000 0.00001 0.00005 0.00006 3.08559 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00000 0.00008 0.00008 3.14118 D12 -3.08008 0.00000 -0.00001 -0.00006 -0.00007 -3.08015 D13 0.06786 0.00000 -0.00002 0.00003 0.00001 0.06787 D14 -1.59133 0.00000 -0.00001 0.00002 0.00001 -1.59131 D15 2.55001 0.00000 0.00000 0.00000 -0.00001 2.55000 D16 0.50559 0.00000 -0.00001 0.00000 -0.00001 0.50559 D17 1.47518 0.00000 0.00001 0.00008 0.00008 1.47526 D18 -0.66667 0.00000 0.00001 0.00005 0.00006 -0.66661 D19 -2.71109 0.00000 0.00001 0.00006 0.00007 -2.71102 D20 -0.00269 0.00000 0.00000 0.00000 -0.00001 -0.00269 D21 3.13202 0.00000 0.00000 0.00000 0.00001 3.13202 D22 -0.00121 0.00000 0.00000 0.00000 0.00001 -0.00121 D23 -3.13579 0.00000 0.00000 0.00000 -0.00001 -3.13580 D24 0.00477 0.00000 0.00000 0.00000 0.00000 0.00476 D25 3.13972 0.00000 0.00000 -0.00009 -0.00008 3.13963 D26 -0.00819 0.00000 0.00000 -0.00004 -0.00004 -0.00824 D27 -3.13623 0.00000 0.00000 -0.00002 -0.00002 -3.13625 D28 0.01491 0.00000 0.00000 0.00002 0.00001 0.01493 D29 -3.13695 0.00000 0.00000 -0.00002 -0.00001 -3.13696 D30 0.94368 0.00000 0.00001 0.00004 0.00005 0.94373 D31 3.06664 0.00000 0.00002 0.00007 0.00009 3.06672 D32 -1.10040 0.00000 0.00001 0.00007 0.00008 -1.10032 D33 3.06948 0.00000 0.00001 0.00005 0.00006 3.06954 D34 -1.09075 0.00000 0.00002 0.00008 0.00009 -1.09066 D35 1.02540 0.00000 0.00001 0.00008 0.00009 1.02548 D36 -1.11839 0.00000 0.00001 0.00002 0.00003 -1.11836 D37 1.00456 0.00000 0.00002 0.00004 0.00006 1.00462 D38 3.12071 0.00000 0.00001 0.00004 0.00006 3.12076 D39 -1.03818 0.00000 0.00000 -0.00003 -0.00003 -1.03821 D40 1.09355 0.00000 0.00001 -0.00001 -0.00001 1.09354 D41 -3.12668 0.00000 0.00001 -0.00001 -0.00001 -3.12669 D42 3.13100 0.00000 0.00000 -0.00001 -0.00002 3.13098 D43 -1.02045 0.00000 0.00000 0.00000 0.00000 -1.02045 D44 1.04250 0.00000 0.00000 0.00000 0.00000 1.04250 D45 1.02666 0.00000 0.00000 0.00000 -0.00001 1.02665 D46 -3.12480 0.00000 0.00000 0.00001 0.00001 -3.12478 D47 -1.06184 0.00000 0.00000 0.00001 0.00001 -1.06183 D48 -0.03073 0.00000 0.00001 0.00017 0.00019 -0.03055 D49 -3.13924 0.00000 0.00001 0.00013 0.00014 -3.13910 D50 2.04195 0.00000 0.00002 0.00013 0.00015 2.04211 D51 -1.06656 0.00000 0.00001 0.00010 0.00011 -1.06645 D52 -2.13225 0.00000 0.00002 0.00011 0.00013 -2.13211 D53 1.04243 0.00000 0.00001 0.00008 0.00008 1.04251 D54 1.00525 0.00000 0.00002 -0.00002 -0.00001 1.00525 D55 3.10225 0.00000 0.00001 -0.00001 0.00000 3.10225 D56 -1.08952 0.00000 0.00001 -0.00003 -0.00002 -1.08954 D57 -1.13325 0.00000 0.00001 -0.00002 0.00000 -1.13326 D58 0.96374 0.00000 0.00001 -0.00001 0.00000 0.96375 D59 3.05515 0.00000 0.00001 -0.00002 -0.00002 3.05514 D60 3.08315 0.00000 0.00001 -0.00004 -0.00003 3.08312 D61 -1.10304 0.00000 0.00001 -0.00004 -0.00002 -1.10306 D62 0.98838 0.00000 0.00001 -0.00005 -0.00004 0.98833 D63 2.36832 0.00000 0.00001 0.00000 0.00001 2.36832 D64 -0.78806 0.00000 0.00001 -0.00003 -0.00002 -0.78807 D65 -1.76648 0.00000 0.00001 0.00001 0.00002 -1.76646 D66 1.36034 0.00000 0.00001 -0.00002 -0.00001 1.36033 D67 0.30832 0.00000 0.00001 0.00002 0.00003 0.30835 D68 -2.84805 0.00000 0.00001 0.00000 0.00000 -2.84805 D69 -0.01462 0.00000 0.00000 0.00002 0.00002 -0.01460 D70 3.13813 0.00000 0.00000 0.00006 0.00005 3.13818 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 -0.00001 0.00003 0.00003 -0.02663 D73 2.83219 0.00000 0.00000 0.00011 0.00011 2.83230 D74 -0.30761 0.00000 0.00000 0.00010 0.00009 -0.30752 D75 -0.32106 0.00000 0.00001 0.00007 0.00008 -0.32099 D76 2.82232 0.00000 0.00001 0.00006 0.00006 2.82239 D77 3.13161 0.00000 0.00000 -0.00003 -0.00003 3.13158 D78 -0.02914 0.00000 0.00000 -0.00002 -0.00001 -0.02916 D79 -0.01177 0.00000 0.00000 -0.00002 -0.00002 -0.01179 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00004 0.00004 -3.13520 D82 0.00039 0.00000 0.00000 0.00001 0.00001 0.00039 D83 0.00811 0.00000 0.00000 0.00002 0.00002 0.00814 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D87 -3.11541 0.00000 0.00000 -0.00002 -0.00002 -3.11543 D88 0.01636 0.00000 0.00000 -0.00001 -0.00001 0.01635 D89 3.13873 0.00000 0.00000 0.00006 0.00006 3.13880 D90 0.00096 0.00000 0.00000 0.00002 0.00002 0.00098 D91 0.00693 0.00000 0.00000 0.00006 0.00005 0.00698 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 -0.00006 -0.00006 3.14080 D94 0.00208 0.00000 0.00000 -0.00005 -0.00005 0.00204 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00457 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 0.00002 0.00002 -3.13562 D99 3.13872 0.00000 0.00000 -0.00002 -0.00002 3.13870 D100 0.00313 0.00000 0.00000 0.00001 0.00001 0.00313 D101 -3.10887 0.00000 0.00000 -0.00003 -0.00003 -3.10890 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00004 0.00004 3.13660 D105 -0.02330 0.00000 0.00000 0.00000 -0.00001 -0.02330 D106 3.10759 0.00000 0.00000 0.00003 0.00003 3.10761 D107 -3.13278 0.00000 -0.00001 -0.00004 -0.00005 -3.13284 D108 -0.00190 0.00000 -0.00001 -0.00001 -0.00002 -0.00192 D109 3.13969 0.00000 0.00000 -0.00001 -0.00001 3.13967 D110 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 -0.00005 -0.00005 0.00456 D112 -3.13509 0.00000 0.00000 -0.00004 -0.00003 -3.13513 D113 -3.14070 0.00000 -0.00001 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 -0.00001 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 -0.00001 -0.00002 3.13969 D117 0.00057 0.00000 0.00000 -0.00001 0.00000 0.00056 D118 3.14121 0.00000 0.00000 -0.00002 -0.00002 3.14119 D119 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00004 0.00005 3.13203 D122 0.00091 0.00000 0.00000 0.00001 0.00002 0.00093 D123 -0.00868 0.00000 0.00001 0.00005 0.00006 -0.00862 D124 -3.13975 0.00000 0.00000 0.00003 0.00003 -3.13972 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000720 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-1.659507D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992084 7.926234 6.673670 2 9 0 -2.014674 10.809504 2.836433 3 9 0 2.403488 9.480906 -0.007389 4 8 0 1.073385 8.394758 4.462068 5 7 0 1.118680 11.163890 5.087757 6 7 0 2.143246 10.900801 5.930042 7 7 0 2.713704 12.533461 4.472617 8 7 0 -0.509845 7.358287 6.485090 9 7 0 3.787337 4.284277 11.983282 10 6 0 3.070857 11.746589 5.522096 11 6 0 1.479467 12.132435 4.227395 12 6 0 -0.105592 10.394847 5.142207 13 6 0 -0.065260 9.168617 4.189076 14 6 0 -1.364263 8.316366 4.369056 15 6 0 -1.369622 7.100435 3.431401 16 6 0 -1.497265 7.857344 5.797622 17 6 0 -2.208353 7.236701 8.038658 18 6 0 -0.889746 7.008758 7.764458 19 6 0 2.997205 4.747431 11.271938 20 6 0 0.110855 6.432171 8.681666 21 6 0 -0.107473 6.402852 10.064283 22 6 0 0.833231 5.848376 10.917226 23 6 0 2.017881 5.319930 10.391903 24 6 0 2.251861 5.352264 9.013051 25 6 0 1.301868 5.905554 8.168740 26 6 0 0.057891 9.653987 2.747345 27 6 0 1.183250 9.330842 1.991423 28 6 0 1.306132 9.807322 0.696344 29 6 0 0.343094 10.607047 0.103583 30 6 0 -0.785266 10.935863 0.846465 31 6 0 -0.906331 10.458349 2.140069 32 1 0 4.037391 11.802267 6.002372 33 1 0 0.820166 12.509137 3.458677 34 1 0 0.916409 7.957484 5.317688 35 1 0 -2.220400 8.952052 4.132444 36 1 0 -2.756626 7.023172 8.943998 37 1 0 -1.010528 6.831326 10.485009 38 1 0 0.658956 5.831031 11.986879 39 1 0 3.171071 4.943653 8.609176 40 1 0 1.477163 5.927339 7.099662 41 1 0 1.958951 8.713207 2.423565 42 1 0 0.474396 10.962567 -0.911113 43 1 0 -1.570595 11.558246 0.434522 44 1 0 -0.944947 11.045720 4.895042 45 1 0 -0.214835 10.059191 6.173895 46 1 0 -0.487726 6.482524 3.612484 47 1 0 -2.263853 6.495564 3.598427 48 1 0 -1.362017 7.422329 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898262 0.000000 3 F 8.727300 5.419654 0.000000 4 O 4.651746 4.243795 4.788000 0.000000 5 N 5.467717 3.874527 5.517579 2.839302 0.000000 6 N 5.981024 5.183343 6.110393 3.095125 1.352182 7 N 7.656840 5.292134 5.429988 4.451923 2.190484 8 N 2.553358 5.242910 7.425989 2.770110 4.368896 9 N 9.349673 12.645424 13.141392 8.990564 10.099459 10 C 7.258133 5.826967 6.012812 4.043306 2.083071 11 C 6.608417 3.986722 5.081123 3.766989 1.344794 12 C 4.095274 3.022107 5.800785 2.419283 1.446802 13 C 4.035223 2.884852 4.878787 1.403530 2.488063 14 C 2.848378 2.997950 5.891126 2.440681 3.845768 15 C 3.718419 3.811466 5.632786 2.950565 5.044485 16 C 1.733981 4.213264 7.179832 2.946313 4.275550 17 C 1.718395 6.313919 9.541719 4.990280 5.932940 18 C 2.539962 6.324283 8.795368 4.084196 5.335131 19 C 8.192706 11.533664 12.246694 7.961055 9.107354 20 C 3.986540 7.605634 9.489501 4.752180 6.026696 21 C 4.705096 8.677431 10.826722 6.061924 6.995481 22 C 6.079333 9.900635 11.619303 6.943399 7.894231 23 C 6.761496 10.172612 11.207483 6.746078 7.943198 24 C 6.292613 9.280916 9.921543 5.599734 7.104016 25 C 4.975581 7.967539 8.991429 4.470767 6.097222 26 C 5.263413 2.374591 3.622201 2.357363 2.980370 27 C 6.428825 3.623148 2.346646 2.644317 3.598822 28 C 7.598789 4.075795 1.343867 4.028671 4.599991 29 C 7.840678 3.615042 2.350688 4.942059 5.074800 30 C 6.919844 2.342517 3.607509 4.794203 4.654628 31 C 5.596028 1.355234 4.064710 3.683662 3.645178 32 H 8.055297 6.901902 6.646472 4.771686 3.124568 33 H 6.772920 3.363370 4.867310 4.242527 2.133706 34 H 4.137148 4.783502 5.734864 0.973619 3.220998 35 H 2.847039 2.274224 6.228824 3.356822 4.117561 36 H 2.454658 7.224205 10.620478 6.052927 6.858144 37 H 4.433023 8.679570 11.347520 6.562228 7.241200 38 H 6.778654 10.754727 12.658098 7.960353 8.732045 39 H 7.115227 9.727523 9.768369 5.788688 7.436669 40 H 4.914389 7.362308 7.999756 3.634294 5.621187 41 H 6.572326 4.511609 2.587762 2.245246 3.716157 42 H 8.874951 4.501445 2.594886 5.985275 6.036727 43 H 7.357929 2.554799 4.505992 5.763629 5.388906 44 H 4.133459 2.331949 6.139584 3.359870 2.075971 45 H 3.537287 3.865365 6.737827 2.712969 2.044094 46 H 4.210341 4.653663 5.518414 2.610651 5.164510 47 H 3.469043 4.387801 6.610465 3.935730 5.954234 48 H 4.613132 3.478551 4.914570 3.343650 5.238673 6 7 8 9 10 6 N 0.000000 7 N 2.261656 0.000000 8 N 4.460536 6.420572 0.000000 9 N 9.117189 11.207667 7.625315 0.000000 10 C 1.319939 1.359461 5.745083 9.896785 0.000000 11 C 2.203754 1.320717 5.643319 11.272694 2.087499 12 C 2.435969 3.601451 3.344765 9.964651 3.472946 13 C 3.302866 4.373238 2.957470 9.972408 4.272951 14 C 4.628024 5.867233 2.474984 10.038584 5.724179 15 C 5.746845 6.875715 3.182880 10.375916 6.758373 16 C 4.746945 6.430705 1.302563 8.885731 6.005820 17 C 6.066985 8.062193 2.305056 7.760487 7.385271 18 C 5.264230 7.371798 1.379593 6.862680 6.569749 19 C 8.193233 10.340861 6.483045 1.159668 9.058384 20 C 5.627673 7.855995 2.463312 5.388008 6.854745 21 C 6.510701 8.764139 3.726309 4.831197 7.699920 22 C 7.219082 9.474151 4.871089 3.508507 8.300802 23 C 7.146331 9.357198 5.080106 2.595388 8.131772 24 C 6.348465 8.508727 4.247556 3.510065 7.331092 25 C 5.538247 7.719051 2.868347 4.832890 6.652197 26 C 4.004098 4.280335 4.423042 11.315700 4.599585 27 C 4.347307 4.330748 5.191396 11.492882 4.675954 28 C 5.411843 4.865524 6.542563 12.808410 5.492075 29 C 6.105281 5.330977 7.211490 13.891273 6.172482 30 C 5.866869 5.286216 6.683487 13.754308 6.114612 31 C 4.884627 4.780326 5.352271 12.531502 5.377332 32 H 2.098966 2.151034 6.376467 9.610098 1.080719 33 H 3.231862 2.148058 6.120406 12.211524 3.147188 34 H 3.247033 4.988384 1.938058 8.134176 4.363570 35 H 5.105917 6.106357 3.316780 10.932369 6.143124 36 H 6.937484 8.959968 3.347619 7.717658 8.244976 37 H 6.874202 9.084774 4.065430 5.634872 8.089995 38 H 8.036850 10.276609 5.828232 3.489875 9.088702 39 H 6.612246 8.655951 4.887876 3.492729 7.471280 40 H 5.152378 7.216041 2.524581 5.646795 6.236364 41 H 4.137017 4.400296 4.942342 10.693297 4.476454 42 H 7.042036 6.038771 8.286338 14.894313 6.981582 43 H 6.665252 5.967618 7.441386 14.662602 6.889265 44 H 3.260239 3.972095 4.039149 10.879097 4.124451 45 H 2.515615 4.194365 2.734732 9.116797 3.750723 46 H 5.640413 6.899479 3.003218 9.652912 6.634795 47 H 6.653200 7.873784 3.486210 10.574142 7.728706 48 H 6.077430 6.861650 4.185605 11.333106 6.940773 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342435 1.553616 0.000000 14 C 4.761224 2.549921 1.564012 0.000000 15 C 5.837118 3.921451 2.559846 1.535484 0.000000 16 C 5.440860 2.967363 2.521407 1.506384 2.487611 17 C 7.217615 4.773355 4.810865 3.917160 4.684960 18 C 6.661535 4.353928 4.257713 3.669299 4.360512 19 C 10.318304 8.893495 8.893397 8.911200 9.277921 20 C 7.362516 5.317652 5.263318 4.932015 5.495787 21 C 8.331613 6.337417 6.493788 6.138132 6.787839 22 C 9.201134 7.409631 7.556407 7.334745 7.903024 23 C 9.203330 7.604158 7.591240 7.529423 7.943170 24 C 8.334856 6.780019 6.573000 6.590064 6.879394 25 C 7.371553 5.594157 5.324879 5.230475 5.568391 26 C 3.217783 2.512163 1.526217 2.538050 3.004390 27 C 3.596698 3.566603 2.532741 3.629342 3.683125 28 C 4.231372 4.701473 3.806289 4.779411 4.686943 29 C 4.541363 5.063011 4.350528 5.133863 5.128753 30 C 4.241637 4.382699 3.848976 4.427827 4.661961 31 C 3.584903 3.107740 2.563053 3.125089 3.627364 32 H 3.130899 4.459263 5.201529 6.633031 7.612681 33 H 1.080514 2.856838 3.532214 4.814546 5.835236 34 H 4.351551 2.648777 1.924651 2.496030 3.085215 35 H 4.879844 2.752034 2.166734 1.092270 2.154941 36 H 8.142199 5.731473 5.869894 4.953899 5.684933 37 H 8.570856 6.485609 6.781979 6.303599 7.067868 38 H 10.029483 8.262111 8.512913 8.264474 8.883846 39 H 8.587206 7.243749 6.918196 7.065625 7.216575 40 H 6.837627 5.127901 4.621305 4.608401 4.789205 41 H 3.895488 3.805425 2.724309 3.871197 3.833558 42 H 5.364981 6.107485 5.433362 6.185728 6.097040 43 H 4.900863 5.065770 4.698195 5.102246 5.375291 44 H 2.739432 1.090524 2.189920 2.811025 4.229405 45 H 3.310267 1.090403 2.180597 2.759723 4.196314 46 H 6.014105 4.218097 2.779574 2.168799 1.091946 47 H 6.795761 4.716540 3.511110 2.172199 1.092436 48 H 5.800326 4.242880 2.824221 2.173767 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431683 0.000000 18 C 2.226571 1.365967 0.000000 19 C 7.735629 6.614257 5.703017 0.000000 20 C 3.596510 2.537608 1.474763 4.228341 0.000000 21 C 4.717146 3.035153 2.503651 3.719929 1.400055 22 C 5.973065 4.411897 3.775591 2.453708 2.420820 23 C 6.316814 5.203155 4.267306 1.435720 2.792622 24 C 5.538082 4.939033 3.764658 2.454370 2.420727 25 C 4.155338 3.756398 2.486700 3.720921 1.399618 26 C 3.866604 6.243166 5.750363 10.265600 6.752709 27 C 4.882982 7.242751 6.558759 10.508380 7.369646 28 C 6.138769 8.536350 7.912779 11.845059 8.751326 29 C 6.585581 8.990802 8.553162 12.888427 9.542905 30 C 5.873515 8.211980 7.955607 12.700168 9.081666 31 C 4.526823 6.845994 6.598008 11.456143 7.748373 32 H 6.799762 8.000011 7.096433 8.866850 7.171767 33 H 5.699151 7.612275 7.191503 11.226336 8.044393 34 H 2.462964 4.205632 3.185743 7.077234 3.780456 35 H 2.119936 4.266272 4.328805 9.791558 5.699121 36 H 3.490202 1.079740 2.208339 6.610966 2.939481 37 H 4.822989 2.753861 2.729006 4.585171 2.160757 38 H 6.860185 5.077974 4.649125 2.674460 3.403853 39 H 6.179627 5.875522 4.633405 2.675638 3.403801 40 H 3.777228 4.022334 2.685829 4.594627 2.150439 41 H 4.905323 7.146730 6.288510 9.751874 6.912482 42 H 7.650947 10.058709 9.631148 13.907524 10.614993 43 H 6.516509 8.769570 8.653863 13.590496 9.854913 44 H 3.359382 5.097758 4.953146 9.791517 6.061194 45 H 2.575721 3.926564 3.505786 8.032561 4.421568 46 H 2.772026 4.808363 4.204453 8.592004 5.104649 47 H 2.697881 4.502001 4.416713 9.466650 5.610934 48 H 3.440264 5.717044 5.413326 10.251263 6.539447 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407734 1.399505 0.000000 24 C 2.788419 2.425803 1.398937 0.000000 25 C 2.413841 2.788739 2.407921 1.386173 0.000000 26 C 8.008421 9.046037 9.003603 7.910588 6.707440 27 C 8.683902 9.587494 9.346234 8.140901 7.064412 28 C 10.067123 10.971022 10.707340 9.482065 8.429740 29 C 10.820989 11.824553 11.687944 10.518306 9.384564 30 C 10.294452 11.398345 11.424172 10.348615 9.125560 31 C 8.937472 10.065606 10.151213 9.126016 7.870767 32 H 7.926708 8.358903 8.084992 7.338586 6.851822 33 H 9.043299 9.999793 10.059266 9.171786 8.125518 34 H 5.098566 5.984152 5.823881 4.714479 3.533764 35 H 6.793349 8.061683 8.386666 7.535245 6.162728 36 H 2.942422 4.261555 5.271942 5.280307 4.280358 37 H 1.084485 2.133647 3.385889 3.872656 3.401372 38 H 2.147270 1.083896 2.156815 3.407377 3.872606 39 H 3.872396 3.407508 2.156281 1.083986 2.147826 40 H 3.395019 3.872296 3.391190 2.142878 1.083573 41 H 8.245509 9.034200 8.660959 7.402909 6.428196 42 H 11.899113 12.891599 12.727131 11.537934 10.426017 43 H 11.020486 12.176538 12.285893 11.256844 10.001105 44 H 6.998473 8.151135 8.472219 7.719651 6.495119 45 H 5.339987 6.428732 6.725861 6.024995 4.851030 46 H 6.463485 7.450256 7.320533 6.160272 4.928997 47 H 6.816587 7.973431 8.115829 7.142616 5.826684 48 H 7.844989 8.947069 8.939340 7.825674 6.543535 26 27 28 29 30 26 C 0.000000 27 C 1.393655 0.000000 28 C 2.405872 1.385411 0.000000 29 C 2.824738 2.428683 1.385052 0.000000 30 C 2.442839 2.786050 2.381194 1.390392 0.000000 31 C 1.394815 2.379016 2.720876 2.393835 1.384228 32 H 5.571959 5.508337 6.292338 7.062018 7.112809 33 H 3.039562 3.519407 3.894413 3.886155 3.446194 34 H 3.197161 3.608512 4.993056 5.876714 5.635448 35 H 2.757141 4.038848 4.997469 5.053933 4.097899 36 H 7.296657 8.317828 9.606315 10.030222 9.206815 37 H 8.305443 9.121472 10.490064 11.129348 10.478526 38 H 10.017248 10.603429 11.987740 12.811043 12.339121 39 H 8.138808 8.184956 9.473446 10.602669 10.574443 40 H 5.902957 6.145269 7.489059 8.492992 8.325045 41 H 2.145677 1.081634 2.146288 3.402932 3.867580 42 H 3.907707 3.404367 2.147160 1.083163 2.162532 43 H 3.409886 3.868971 3.377846 2.162523 1.083420 44 H 2.748673 3.987610 4.922403 4.980920 4.053214 45 H 3.461187 4.469699 5.690373 6.120468 5.429130 46 H 3.332318 3.678711 4.772429 5.478535 5.250868 47 H 4.011294 4.743816 5.668741 5.992863 5.429159 48 H 2.669423 3.205902 3.958250 4.273969 3.879798 31 32 33 34 35 31 C 0.000000 32 H 6.415910 0.000000 33 H 2.987516 4.161802 0.000000 34 H 4.435536 4.999168 4.917594 0.000000 35 H 2.822281 7.126031 4.727776 3.497648 0.000000 36 H 7.843308 8.812013 8.542716 5.245403 5.211446 37 H 9.099681 8.383662 9.217284 5.628724 6.805612 38 H 10.991900 9.104054 10.832973 7.004726 8.928808 39 H 9.427960 7.388269 9.449388 5.000056 8.073187 40 H 7.128020 6.501815 7.550396 2.758870 5.623633 41 H 3.366858 5.164307 4.096020 3.167642 4.521536 42 H 3.386791 7.822807 4.648280 6.929925 6.061482 43 H 2.135394 7.906328 3.970572 6.557133 4.570462 44 H 2.817157 5.159674 2.705616 3.630493 2.567447 45 H 4.112086 4.598822 3.800773 2.535741 3.068481 46 H 4.260331 7.381593 6.168817 2.656092 3.061222 47 H 4.435464 8.581709 6.759716 3.899633 2.514238 48 H 3.079995 7.836049 5.637786 3.750029 2.474100 36 37 38 39 40 36 H 0.000000 37 H 2.336746 0.000000 38 H 4.727211 2.458328 0.000000 39 H 6.290794 4.956594 4.301981 0.000000 40 H 4.746303 4.297252 4.956170 2.472972 0.000000 41 H 8.222465 8.794667 10.072432 7.344423 5.464345 42 H 11.094212 12.212443 13.882540 11.581678 9.514809 43 H 9.715181 11.120690 13.085444 11.535215 9.242296 44 H 5.988081 7.000939 8.947604 8.244489 6.076577 45 H 4.832347 5.444075 7.240969 6.600279 4.559836 46 H 5.819385 6.901202 8.477606 6.381367 4.040969 47 H 5.394100 7.007751 8.907892 7.553438 5.155262 48 H 6.714902 8.126500 9.937891 8.087030 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287611 0.000000 43 H 4.950580 2.519436 0.000000 44 H 4.470060 5.977699 4.533250 0.000000 45 H 4.538942 7.175547 6.084871 1.772503 0.000000 46 H 3.517912 6.438897 6.085639 4.762012 4.407703 47 H 4.912262 6.912892 6.010129 4.911684 4.850871 48 H 3.563212 5.175670 4.578650 4.426049 4.754440 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774211 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321879 0.0729786 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5327658398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4903124795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000148 -0.000009 -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3663 3661. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3663 3661. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 5 cycles NFock= 5 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 -0.000004030 0.000004574 0.000007727 2 9 0.000004270 0.000002308 -0.000003339 3 9 0.000000576 -0.000000675 -0.000003405 4 8 -0.000007115 -0.000008167 0.000007960 5 7 0.000010140 0.000002512 0.000003742 6 7 0.000004982 -0.000011085 0.000014233 7 7 0.000000008 0.000001520 -0.000003302 8 7 0.000008299 0.000000629 0.000007207 9 7 0.000010847 -0.000005889 0.000006697 10 6 -0.000017835 -0.000003309 -0.000012783 11 6 0.000007688 0.000005931 0.000004589 12 6 -0.000002700 -0.000009453 0.000001067 13 6 0.000000579 0.000011404 0.000006619 14 6 0.000010101 0.000004115 0.000000793 15 6 -0.000000182 0.000005515 0.000002151 16 6 -0.000001193 -0.000005318 0.000000987 17 6 0.000000729 0.000000125 -0.000005568 18 6 -0.000003852 0.000000511 -0.000001294 19 6 -0.000023161 0.000006290 -0.000016078 20 6 0.000000251 0.000001241 -0.000001740 21 6 -0.000000682 0.000000281 -0.000005386 22 6 0.000002472 -0.000001560 -0.000002675 23 6 0.000009678 -0.000006532 0.000003435 24 6 -0.000004937 0.000000796 -0.000002558 25 6 0.000002646 -0.000004260 -0.000000470 26 6 -0.000006091 -0.000000164 -0.000001085 27 6 0.000003206 -0.000002628 -0.000000615 28 6 -0.000002946 0.000000035 0.000007058 29 6 0.000000811 0.000004837 -0.000005254 30 6 0.000000558 -0.000000003 0.000005913 31 6 -0.000004230 -0.000000396 0.000000942 32 1 0.000000705 -0.000001570 -0.000001222 33 1 0.000004291 -0.000000183 -0.000002188 34 1 -0.000001256 0.000003168 -0.000008026 35 1 -0.000000399 0.000001331 0.000002370 36 1 0.000002581 0.000000360 -0.000000246 37 1 0.000000395 -0.000000341 0.000001462 38 1 -0.000000794 -0.000001172 -0.000000473 39 1 -0.000001494 -0.000001474 -0.000001870 40 1 -0.000000162 -0.000000862 0.000000808 41 1 -0.000001406 0.000002457 -0.000000782 42 1 -0.000001159 0.000001219 0.000000022 43 1 -0.000001833 0.000001741 0.000000568 44 1 0.000001792 0.000000108 -0.000000950 45 1 0.000004922 0.000004137 -0.000002644 46 1 -0.000000855 0.000000248 -0.000000300 47 1 -0.000003407 -0.000001910 -0.000000526 48 1 -0.000000807 -0.000000441 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023161 RMS 0.000005120 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 0.000015318 RMS 0.000003202 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= 5.65D-09 DEPred=-1.66D-10 R=-3.41D+01 Trust test=-3.41D+01 RLast= 5.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00002 0.00221 0.00282 0.00402 0.00691 Eigenvalues --- 0.00722 0.00857 0.01021 0.01463 0.01556 Eigenvalues --- 0.01710 0.01773 0.01867 0.01900 0.01964 Eigenvalues --- 0.02006 0.02038 0.02067 0.02131 0.02153 Eigenvalues --- 0.02165 0.02189 0.02240 0.02273 0.02333 Eigenvalues --- 0.02359 0.02501 0.02534 0.02556 0.02979 Eigenvalues --- 0.03090 0.03403 0.03828 0.04249 0.04435 Eigenvalues --- 0.04670 0.04701 0.05073 0.05211 0.05349 Eigenvalues --- 0.05477 0.05807 0.06187 0.06612 0.06882 Eigenvalues --- 0.07334 0.07741 0.07958 0.10107 0.10264 Eigenvalues --- 0.11478 0.12768 0.13364 0.13735 0.14312 Eigenvalues --- 0.14495 0.14779 0.15004 0.15184 0.15297 Eigenvalues --- 0.15664 0.15862 0.15933 0.16036 0.16245 Eigenvalues --- 0.16325 0.17641 0.18193 0.18390 0.19882 Eigenvalues --- 0.20211 0.21169 0.21296 0.21869 0.22309 Eigenvalues --- 0.22384 0.22988 0.23083 0.23674 0.23958 Eigenvalues --- 0.24354 0.24852 0.25046 0.25567 0.26180 Eigenvalues --- 0.27840 0.28785 0.29109 0.29673 0.29912 Eigenvalues --- 0.31352 0.32076 0.32716 0.33396 0.33734 Eigenvalues --- 0.34064 0.34419 0.34688 0.34798 0.35150 Eigenvalues --- 0.35290 0.35419 0.35488 0.35647 0.35734 Eigenvalues --- 0.35831 0.35914 0.36231 0.36568 0.36662 Eigenvalues --- 0.37146 0.37336 0.37906 0.39408 0.39587 Eigenvalues --- 0.40472 0.41231 0.42332 0.43081 0.43661 Eigenvalues --- 0.44673 0.45532 0.45729 0.47010 0.47431 Eigenvalues --- 0.47883 0.47965 0.48200 0.49094 0.50216 Eigenvalues --- 0.50900 0.51770 0.52885 0.53564 0.57653 Eigenvalues --- 0.60460 0.63932 1.26305 Eigenvalue 1 is 2.06D-05 Eigenvector: D13 D12 D9 D18 D37 1 0.36062 0.25885 -0.24106 -0.21647 -0.19127 D31 D17 D34 D36 D19 1 -0.18923 -0.18250 -0.17481 -0.17322 -0.17312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-4.43527260D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00314 1.49022 0.89024 -1.50918 0.12558 Iteration 1 RMS(Cart)= 0.00016054 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 3.27675 0.00000 0.00001 -0.00002 -0.00001 3.27674 R2 3.24730 -0.00001 -0.00002 0.00000 -0.00002 3.24728 R3 2.56102 -0.00001 -0.00001 0.00000 -0.00001 2.56101 R4 2.53954 0.00000 0.00001 -0.00004 -0.00003 2.53951 R5 2.65229 0.00000 -0.00001 -0.00003 -0.00003 2.65225 R6 1.83987 -0.00001 -0.00002 0.00000 -0.00002 1.83986 R7 2.55525 0.00000 0.00001 -0.00003 -0.00002 2.55523 R8 2.54129 0.00001 0.00000 0.00002 0.00002 2.54131 R9 2.73406 0.00000 0.00001 -0.00003 -0.00002 2.73404 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56901 0.00000 -0.00001 -0.00002 -0.00003 2.56898 R12 2.49579 -0.00001 -0.00002 -0.00002 -0.00004 2.49576 R13 2.46149 0.00000 0.00001 0.00001 0.00002 2.46150 R14 2.60705 -0.00001 -0.00002 0.00000 -0.00002 2.60703 R15 2.19146 0.00001 0.00001 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93591 -0.00001 -0.00003 0.00000 -0.00004 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06056 0.00000 -0.00001 0.00000 -0.00001 2.06055 R21 2.95555 -0.00001 -0.00002 -0.00001 -0.00003 2.95553 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00000 -0.00003 -0.00003 2.84662 R25 2.06409 0.00000 0.00000 -0.00002 -0.00002 2.06407 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06347 R27 2.06440 0.00000 0.00001 0.00000 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58130 0.00000 -0.00001 0.00002 0.00001 2.58131 R30 2.04041 0.00000 -0.00001 0.00001 0.00000 2.04041 R31 2.78690 -0.00001 -0.00002 0.00001 -0.00001 2.78689 R32 2.71312 -0.00001 -0.00003 -0.00002 -0.00005 2.71307 R33 2.64572 -0.00001 -0.00002 0.00001 -0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64490 R35 2.61840 0.00000 0.00000 -0.00003 -0.00004 2.61836 R36 2.04938 0.00000 0.00000 0.00000 0.00001 2.04939 R37 2.64468 0.00000 0.00000 -0.00002 -0.00002 2.64466 R38 2.04827 0.00000 0.00000 0.00001 0.00001 2.04827 R39 2.64361 0.00000 0.00000 -0.00002 -0.00002 2.64359 R40 2.61949 -0.00001 -0.00001 -0.00001 -0.00002 2.61947 R41 2.04844 0.00000 0.00000 0.00001 0.00000 2.04844 R42 2.04766 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00001 -0.00001 0.00000 2.63363 R44 2.63582 0.00000 0.00000 -0.00001 -0.00001 2.63581 R45 2.61805 0.00000 0.00000 0.00001 0.00001 2.61806 R46 2.04399 0.00000 -0.00001 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00001 0.00001 0.00002 2.61739 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 2.61581 0.00000 0.00000 -0.00002 -0.00002 2.61579 R51 2.04737 0.00000 0.00000 0.00001 0.00001 2.04738 A1 1.56300 -0.00001 -0.00001 -0.00001 -0.00002 1.56298 A2 1.86268 0.00000 -0.00002 0.00008 0.00007 1.86275 A3 1.91279 0.00001 0.00001 0.00001 0.00003 1.91282 A4 2.11100 0.00000 -0.00001 0.00001 0.00000 2.11099 A5 2.25742 0.00000 -0.00001 -0.00001 -0.00001 2.25741 A6 1.78780 -0.00002 -0.00004 -0.00002 -0.00006 1.78774 A7 1.78554 -0.00001 -0.00002 0.00000 -0.00002 1.78552 A8 1.95817 -0.00001 -0.00002 -0.00002 -0.00003 1.95814 A9 2.00960 0.00001 0.00004 0.00002 0.00006 2.00965 A10 2.12255 -0.00001 -0.00001 -0.00002 -0.00003 2.12251 A11 2.15102 -0.00001 -0.00003 0.00001 -0.00002 2.15100 A12 1.92903 0.00000 0.00000 -0.00001 0.00000 1.92902 A13 2.14426 0.00000 0.00001 -0.00001 0.00000 2.14427 A14 2.20987 0.00000 -0.00001 0.00002 0.00000 2.20988 A15 1.95463 0.00000 0.00000 0.00003 0.00003 1.95466 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85877 0.00000 -0.00004 -0.00001 -0.00004 1.85873 A18 1.93051 0.00000 -0.00002 -0.00004 -0.00006 1.93045 A19 1.91782 0.00000 0.00004 -0.00002 0.00002 1.91784 A20 1.89764 0.00000 0.00002 0.00004 0.00006 1.89770 A21 1.91443 0.00000 0.00003 0.00000 0.00003 1.91446 A22 1.92941 -0.00001 -0.00005 0.00002 -0.00003 1.92938 A23 1.86881 0.00000 0.00000 0.00001 0.00002 1.86883 A24 1.91551 0.00000 0.00002 0.00000 0.00002 1.91553 A25 1.90776 0.00000 0.00001 -0.00001 0.00000 1.90775 A26 1.92732 0.00000 -0.00001 -0.00002 -0.00003 1.92729 A27 1.94350 0.00000 0.00000 -0.00001 -0.00002 1.94349 A28 1.92677 0.00000 0.00002 0.00003 0.00004 1.92682 A29 1.88488 0.00000 0.00002 0.00004 0.00006 1.88494 A30 1.91506 0.00000 -0.00002 -0.00002 -0.00004 1.91502 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90270 A32 1.88975 0.00000 -0.00001 -0.00003 -0.00004 1.88970 A33 1.92200 0.00000 -0.00001 0.00000 -0.00001 1.92199 A34 1.92618 0.00000 0.00002 0.00001 0.00002 1.92620 A35 1.92851 0.00000 0.00003 0.00001 0.00004 1.92855 A36 1.89909 0.00000 -0.00001 -0.00002 -0.00003 1.89906 A37 1.89611 0.00000 -0.00001 0.00000 -0.00002 1.89609 A38 1.89122 0.00000 -0.00001 0.00000 -0.00001 1.89121 A39 1.98458 0.00000 0.00001 0.00003 0.00003 1.98461 A40 2.14496 0.00000 0.00000 0.00002 0.00002 2.14498 A41 2.15356 0.00000 0.00000 -0.00004 -0.00005 2.15351 A42 1.92600 0.00000 0.00001 0.00000 0.00001 1.92601 A43 2.11040 0.00000 0.00002 -0.00002 0.00000 2.11041 A44 2.24656 0.00000 -0.00003 0.00002 -0.00001 2.24654 A45 1.99292 0.00001 0.00001 0.00000 0.00001 1.99293 A46 2.08171 0.00000 -0.00001 -0.00001 -0.00002 2.08169 A47 2.20850 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11364 -0.00001 -0.00003 -0.00001 -0.00003 2.11361 A49 2.09040 0.00000 0.00002 0.00001 0.00003 2.09043 A50 2.07914 0.00000 0.00001 0.00000 0.00000 2.07914 A51 2.10647 0.00000 0.00000 0.00000 -0.00001 2.10646 A52 2.09983 0.00000 0.00001 0.00001 0.00003 2.09986 A53 2.07673 0.00000 -0.00001 -0.00001 -0.00002 2.07671 A54 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 A55 2.09987 0.00000 -0.00001 0.00000 -0.00001 2.09986 A56 2.09496 0.00000 0.00001 0.00000 0.00000 2.09496 A57 2.09195 0.00000 -0.00002 -0.00003 -0.00005 2.09190 A58 2.09357 0.00000 0.00002 0.00002 0.00004 2.09361 A59 2.09766 0.00000 -0.00001 0.00001 0.00000 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09981 0.00000 0.00000 0.00000 0.00000 2.09981 A63 2.10616 0.00000 0.00000 -0.00001 -0.00001 2.10615 A64 2.08481 0.00000 0.00001 0.00002 0.00002 2.08483 A65 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 A66 2.09878 0.00000 -0.00001 -0.00002 -0.00003 2.09875 A67 2.13992 0.00000 0.00001 0.00003 0.00004 2.13996 A68 2.04403 0.00000 0.00000 -0.00001 -0.00001 2.04402 A69 2.09314 0.00000 0.00000 0.00001 0.00001 2.09315 A70 2.08839 0.00000 0.00000 0.00001 0.00002 2.08841 A71 2.10164 0.00000 0.00000 -0.00002 -0.00002 2.10161 A72 2.06964 0.00000 0.00000 0.00002 0.00002 2.06966 A73 2.07590 0.00000 -0.00001 -0.00001 -0.00002 2.07588 A74 2.13765 0.00000 0.00001 -0.00001 0.00000 2.13765 A75 2.06253 0.00000 -0.00002 0.00000 -0.00002 2.06251 A76 2.10151 0.00000 0.00001 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0.00003 0.00002 -1.06180 D48 -0.03055 0.00000 -0.00016 0.00014 -0.00003 -0.03057 D49 -3.13910 0.00000 -0.00013 0.00010 -0.00003 -3.13913 D50 2.04211 0.00000 -0.00012 0.00014 0.00002 2.04212 D51 -1.06645 0.00000 -0.00008 0.00010 0.00002 -1.06643 D52 -2.13211 0.00000 -0.00010 0.00012 0.00002 -2.13210 D53 1.04251 0.00000 -0.00006 0.00008 0.00002 1.04253 D54 1.00525 0.00000 0.00004 0.00005 0.00009 1.00534 D55 3.10225 0.00000 0.00003 0.00003 0.00006 3.10231 D56 -1.08954 0.00000 0.00004 0.00005 0.00009 -1.08945 D57 -1.13326 0.00000 0.00003 0.00004 0.00007 -1.13319 D58 0.96375 0.00000 0.00002 0.00002 0.00004 0.96379 D59 3.05514 0.00000 0.00004 0.00004 0.00007 3.05521 D60 3.08312 0.00000 0.00006 0.00009 0.00015 3.08327 D61 -1.10306 0.00000 0.00005 0.00007 0.00012 -1.10294 D62 0.98833 0.00000 0.00006 0.00009 0.00015 0.98848 D63 2.36832 0.00000 0.00001 -0.00001 0.00000 2.36832 D64 -0.78807 0.00000 0.00003 -0.00007 -0.00004 -0.78811 D65 -1.76646 0.00000 0.00000 -0.00002 -0.00002 -1.76648 D66 1.36033 0.00000 0.00002 -0.00008 -0.00005 1.36028 D67 0.30835 0.00000 -0.00001 -0.00005 -0.00007 0.30828 D68 -2.84805 0.00000 0.00001 -0.00011 -0.00010 -2.84815 D69 -0.01460 0.00000 -0.00001 -0.00003 -0.00004 -0.01464 D70 3.13818 0.00000 -0.00006 -0.00005 -0.00011 3.13807 D71 3.10378 0.00000 0.00001 -0.00001 0.00000 3.10378 D72 -0.02663 0.00000 -0.00004 -0.00003 -0.00007 -0.02670 D73 2.83230 0.00000 -0.00012 0.00006 -0.00006 2.83224 D74 -0.30752 0.00000 -0.00010 0.00009 -0.00001 -0.30753 D75 -0.32099 0.00000 -0.00007 0.00008 0.00002 -0.32097 D76 2.82239 0.00000 -0.00005 0.00011 0.00006 2.82245 D77 3.13158 0.00000 0.00003 0.00010 0.00013 3.13171 D78 -0.02916 0.00000 0.00002 0.00003 0.00005 -0.02910 D79 -0.01179 0.00000 0.00002 0.00007 0.00009 -0.01170 D80 3.11067 0.00000 0.00000 0.00000 0.00001 3.11067 D81 -3.13520 0.00000 -0.00004 -0.00008 -0.00012 -3.13532 D82 0.00039 0.00000 -0.00001 -0.00004 -0.00005 0.00034 D83 0.00814 0.00000 -0.00003 -0.00005 -0.00008 0.00806 D84 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13946 D85 0.00727 0.00000 0.00001 -0.00002 -0.00002 0.00725 D86 3.13906 0.00000 0.00000 -0.00001 -0.00002 3.13904 D87 -3.11543 0.00000 0.00002 0.00004 0.00006 -3.11537 D88 0.01635 0.00000 0.00001 0.00005 0.00007 0.01642 D89 3.13880 0.00000 -0.00006 -0.00005 -0.00011 3.13869 D90 0.00098 0.00000 -0.00002 -0.00005 -0.00007 0.00091 D91 0.00698 0.00000 -0.00005 -0.00006 -0.00011 0.00687 D92 -3.13083 0.00000 -0.00001 -0.00006 -0.00007 -3.13090 D93 3.14080 0.00000 0.00005 0.00007 0.00012 3.14092 D94 0.00204 0.00000 0.00005 0.00001 0.00005 0.00209 D95 -0.00457 0.00000 0.00001 0.00007 0.00008 -0.00449 D96 3.13985 0.00000 0.00000 0.00000 0.00001 3.13986 D97 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00006 D98 -3.13562 0.00000 -0.00001 -0.00006 -0.00008 -3.13570 D99 3.13870 0.00000 0.00002 0.00004 0.00006 3.13877 D100 0.00313 0.00000 -0.00001 0.00000 -0.00001 0.00313 D101 -3.10890 0.00000 0.00003 -0.00001 0.00001 -3.10888 D102 0.02627 0.00000 -0.00001 -0.00001 -0.00002 0.02625 D103 0.00143 0.00000 -0.00001 0.00002 0.00001 0.00145 D104 3.13660 0.00000 -0.00004 0.00002 -0.00002 3.13658 D105 -0.02330 0.00000 0.00000 0.00002 0.00002 -0.02328 D106 3.10761 0.00000 -0.00003 0.00001 -0.00001 3.10760 D107 -3.13284 0.00000 0.00004 -0.00002 0.00002 -3.13282 D108 -0.00192 0.00000 0.00001 -0.00002 -0.00001 -0.00193 D109 3.13967 0.00000 0.00002 0.00000 0.00002 3.13969 D110 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D111 0.00456 0.00000 0.00005 0.00000 0.00005 0.00461 D112 -3.13513 0.00000 0.00004 0.00000 0.00004 -3.13508 D113 -3.14070 0.00000 -0.00002 -0.00003 -0.00004 -3.14074 D114 0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 D115 -0.00101 0.00000 -0.00001 -0.00003 -0.00004 -0.00106 D116 3.13969 0.00000 0.00001 0.00003 0.00004 3.13973 D117 0.00056 0.00000 0.00001 0.00003 0.00004 0.00060 D118 3.14119 0.00000 0.00002 0.00007 0.00009 3.14128 D119 -3.14013 0.00000 -0.00001 -0.00003 -0.00004 -3.14017 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D121 3.13203 0.00000 -0.00004 -0.00001 -0.00004 3.13198 D122 0.00093 0.00000 -0.00001 -0.00001 -0.00001 0.00091 D123 -0.00862 0.00000 -0.00005 -0.00005 -0.00010 -0.00872 D124 -3.13972 0.00000 -0.00002 -0.00005 -0.00007 -3.13979 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000826 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-6.232245D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926335 6.673717 2 9 0 -2.014557 10.809716 2.836504 3 9 0 2.403373 9.480712 -0.007434 4 8 0 1.073365 8.394630 4.462058 5 7 0 1.118823 11.163885 5.087680 6 7 0 2.143447 10.900886 5.929905 7 7 0 2.713571 12.533766 4.472547 8 7 0 -0.509878 7.358205 6.485078 9 7 0 3.787390 4.284714 11.983392 10 6 0 3.070871 11.746883 5.521949 11 6 0 1.479410 12.132553 4.227354 12 6 0 -0.105411 10.394809 5.142267 13 6 0 -0.065200 9.168601 4.189136 14 6 0 -1.364237 8.316432 4.369134 15 6 0 -1.369645 7.100489 3.431490 16 6 0 -1.497290 7.857382 5.797668 17 6 0 -2.208414 7.236597 8.038616 18 6 0 -0.889812 7.008605 7.764405 19 6 0 2.997206 4.747708 11.271993 20 6 0 0.110777 6.431974 8.681590 21 6 0 -0.107582 6.402653 10.064195 22 6 0 0.833149 5.848292 10.917151 23 6 0 2.017846 5.319944 10.391872 24 6 0 2.251820 5.352187 9.013029 25 6 0 1.301812 5.905374 8.168685 26 6 0 0.057901 9.653981 2.747399 27 6 0 1.183208 9.330743 1.991436 28 6 0 1.306097 9.807222 0.696352 29 6 0 0.343117 10.607058 0.103624 30 6 0 -0.785201 10.935933 0.846551 31 6 0 -0.906262 10.458420 2.140144 32 1 0 4.037412 11.802702 6.002196 33 1 0 0.820069 12.509076 3.458585 34 1 0 0.916422 7.957284 5.317637 35 1 0 -2.220374 8.952114 4.132554 36 1 0 -2.756690 7.023026 8.943943 37 1 0 -1.010649 6.831103 10.484928 38 1 0 0.658849 5.830962 11.986804 39 1 0 3.171076 4.943641 8.609187 40 1 0 1.477147 5.927146 7.099614 41 1 0 1.958887 8.713059 2.423542 42 1 0 0.474397 10.962549 -0.911090 43 1 0 -1.570529 11.558333 0.434612 44 1 0 -0.944808 11.045651 4.895155 45 1 0 -0.214485 10.059168 6.173971 46 1 0 -0.487821 6.482502 3.612652 47 1 0 -2.263931 6.495672 3.598460 48 1 0 -1.361930 7.422331 2.387720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898335 0.000000 3 F 8.727257 5.419626 0.000000 4 O 4.651747 4.243858 4.787991 0.000000 5 N 5.467809 3.874442 5.517547 2.839408 0.000000 6 N 5.981226 5.183286 6.110357 3.095314 1.352171 7 N 7.656909 5.291898 5.430248 4.452283 2.190476 8 N 2.553387 5.243003 7.425954 2.770099 4.369049 9 N 9.349628 12.645308 13.141302 8.990429 10.099262 10 C 7.258291 5.826790 6.012917 4.043637 2.083019 11 C 6.608432 3.986499 5.081280 3.767231 1.344806 12 C 4.095324 3.022173 5.800775 2.419279 1.446792 13 C 4.035234 2.884938 4.878778 1.403513 2.488061 14 C 2.848372 2.998056 5.891076 2.440626 3.845762 15 C 3.718390 3.811599 5.632701 2.950453 5.044465 16 C 1.733977 4.213352 7.179804 2.946312 4.275639 17 C 1.718386 6.314011 9.541675 4.990279 5.933137 18 C 2.539969 6.324374 8.795332 4.084192 5.335337 19 C 8.192655 11.533568 12.246609 7.960931 9.107216 20 C 3.986542 7.605702 9.489465 4.752162 6.026883 21 C 4.705039 8.677458 10.826683 6.061893 6.995649 22 C 6.079270 9.900607 11.619236 6.943325 7.894293 23 C 6.761473 10.172584 11.207416 6.745993 7.943194 24 C 6.292640 9.280952 9.921514 5.599692 7.104074 25 C 4.975630 7.967624 8.991407 4.470757 6.097378 26 C 5.263388 2.374605 3.622204 2.357369 2.980315 27 C 6.428788 3.623148 2.346653 2.644304 3.598788 28 C 7.598759 4.075781 1.343852 4.028663 4.599931 29 C 7.840668 3.615015 2.350669 4.942069 5.074700 30 C 6.919824 2.342469 3.607488 4.794203 4.654508 31 C 5.596022 1.355228 4.064689 3.683672 3.645081 32 H 8.055508 6.901736 6.646606 4.772059 3.124514 33 H 6.772830 3.363022 4.867353 4.242615 2.133716 34 H 4.137204 4.783621 5.734827 0.973611 3.221201 35 H 2.846980 2.274378 6.228801 3.356796 4.117576 36 H 2.454651 7.224307 10.620435 6.052927 6.858359 37 H 4.432946 8.679608 11.347495 6.562217 7.241404 38 H 6.778563 10.754678 12.658033 7.960278 8.732099 39 H 7.115283 9.727564 9.768344 5.788644 7.436679 40 H 4.914501 7.362446 7.999742 3.634312 5.621362 41 H 6.572306 4.511626 2.587760 2.245238 3.716165 42 H 8.874937 4.501412 2.594876 5.985289 6.036643 43 H 7.357901 2.554735 4.505975 5.763637 5.388807 44 H 4.133379 2.331969 6.139604 3.359837 2.075962 45 H 3.537495 3.865523 6.737771 2.712912 2.044050 46 H 4.210248 4.653828 5.518450 2.610561 5.164528 47 H 3.469039 4.387909 6.610346 3.935657 5.954243 48 H 4.613161 3.478751 4.914387 3.343487 5.238620 6 7 8 9 10 6 N 0.000000 7 N 2.261688 0.000000 8 N 4.460823 6.420852 0.000000 9 N 9.117071 11.207709 7.625242 0.000000 10 C 1.319945 1.359446 5.745422 9.896849 0.000000 11 C 2.203776 1.320698 5.643491 11.272598 2.087454 12 C 2.435950 3.601433 3.344802 9.964345 3.472900 13 C 3.302910 4.373354 2.957468 9.972223 4.273040 14 C 4.628095 5.867292 2.474944 10.038473 5.724261 15 C 5.746905 6.875824 3.182769 10.375868 6.758490 16 C 4.747143 6.430852 1.302571 8.885662 6.006024 17 C 6.067319 8.062430 2.305058 7.760447 7.385603 18 C 5.264589 7.372116 1.379582 6.862628 6.570152 19 C 8.193193 10.340968 6.482969 1.159674 9.058526 20 C 5.628027 7.856363 2.463287 5.387960 6.855198 21 C 6.511035 8.764472 3.726258 4.831128 7.700348 22 C 7.219294 9.474411 4.871019 3.508445 8.301143 23 C 7.146456 9.357439 5.080053 2.595366 8.132069 24 C 6.348657 8.509069 4.247543 3.510062 7.331481 25 C 5.538558 7.719461 2.868357 4.832869 6.652670 26 C 4.004076 4.280406 4.423032 11.315551 4.599604 27 C 4.347292 4.330967 5.191364 11.492752 4.676059 28 C 5.411777 4.865662 6.542538 12.808286 5.492094 29 C 6.105168 5.330923 7.211491 13.891146 6.172365 30 C 5.866746 5.286050 6.683482 13.754147 6.114433 31 C 4.884547 4.780204 5.352280 12.531343 5.377205 32 H 2.098952 2.151008 6.376878 9.610273 1.080719 33 H 3.231877 2.148041 6.120448 12.211366 3.147145 34 H 3.247346 4.988798 1.938078 8.134035 4.363996 35 H 5.105988 6.106360 3.316731 10.932223 6.143161 36 H 6.937837 8.960212 3.347615 7.717616 8.245323 37 H 6.874568 9.085092 4.065391 5.634773 8.090418 38 H 8.037051 10.276844 5.828154 3.489794 9.089022 39 H 6.612363 8.656275 4.887881 3.492748 7.471626 40 H 5.152695 7.216485 2.524649 5.646777 6.236853 41 H 4.137056 4.400655 4.942318 10.693194 4.476687 42 H 7.041928 6.038722 8.286338 14.894196 6.981465 43 H 6.665141 5.967403 7.441384 14.662440 6.889060 44 H 3.260212 3.972004 4.039094 10.878744 4.124351 45 H 2.515532 4.194281 2.734821 9.116397 3.750611 46 H 5.640510 6.899719 3.003028 9.652823 6.635014 47 H 6.653310 7.873889 3.486148 10.574209 7.728851 48 H 6.077425 6.861703 4.185504 11.333007 6.940812 11 12 13 14 15 11 C 0.000000 12 C 2.523585 0.000000 13 C 3.342499 1.553596 0.000000 14 C 4.761220 2.549908 1.563997 0.000000 15 C 5.837139 3.921427 2.559823 1.535488 0.000000 16 C 5.440930 2.967391 2.521418 1.506367 2.487565 17 C 7.217766 4.773443 4.810873 3.917114 4.684834 18 C 6.661740 4.353995 4.257712 3.669245 4.360371 19 C 10.318265 8.893230 8.893227 8.911085 9.277848 20 C 7.362742 5.317669 5.263291 4.931950 5.495645 21 C 8.331807 6.337404 6.493734 6.138034 6.787677 22 C 9.201248 7.409521 7.556299 7.334627 7.902875 23 C 9.203414 7.604001 7.591124 7.529330 7.943070 24 C 8.335026 6.779924 6.572939 6.590021 6.879328 25 C 7.371797 5.594150 5.324864 5.230450 5.568304 26 C 3.217806 2.512148 1.526223 2.538019 3.004362 27 C 3.596833 3.566582 2.532725 3.629290 3.683048 28 C 4.231451 4.701465 3.806289 4.779379 4.686895 29 C 4.541305 5.063017 4.350551 5.133867 5.128768 30 C 4.241485 4.382705 3.848993 4.427828 4.661986 31 C 3.584774 3.107756 2.563082 3.125100 3.627396 32 H 3.130853 4.459218 5.201644 6.633158 7.612858 33 H 1.080512 2.856820 3.532164 4.814411 5.835100 34 H 4.351844 2.648854 1.924677 2.496007 3.085085 35 H 4.879814 2.752082 2.166758 1.092259 2.154935 36 H 8.142361 5.731575 5.869906 4.953858 5.684808 37 H 8.571056 6.485637 6.781944 6.303504 7.067704 38 H 10.029578 8.261991 8.512796 8.264342 8.883687 39 H 8.587354 7.243628 6.918137 7.065610 7.216557 40 H 6.837907 5.127935 4.621336 4.608435 4.789165 41 H 3.895713 3.805400 2.724293 3.871149 3.833467 42 H 5.364939 6.107506 5.433390 6.185731 6.097048 43 H 4.900689 5.065804 4.698222 5.102248 5.375314 44 H 2.739370 1.090525 2.189861 2.810918 4.229316 45 H 3.310215 1.090397 2.180588 2.759800 4.196353 46 H 6.014228 4.218069 2.779581 2.168794 1.091944 47 H 6.795774 4.716547 3.511106 2.172223 1.092442 48 H 5.800316 4.242875 2.824193 2.173803 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431649 0.000000 18 C 2.226545 1.365973 0.000000 19 C 7.735554 6.614210 5.702959 0.000000 20 C 3.596480 2.537613 1.474758 4.228287 0.000000 21 C 4.717073 3.035116 2.503617 3.719856 1.400049 22 C 5.972980 4.411854 3.775544 2.453638 2.420793 23 C 6.316762 5.203138 4.267275 1.435692 2.792595 24 C 5.538084 4.939045 3.764656 2.454366 2.420714 25 C 4.155361 3.756429 2.486721 3.720896 1.399623 26 C 3.866592 6.243149 5.750350 10.265464 6.752685 27 C 4.882956 7.242715 6.558727 10.508260 7.369608 28 C 6.138752 8.536319 7.912752 11.844945 8.751292 29 C 6.585586 8.990796 8.553159 12.888314 9.542893 30 C 5.873509 8.211968 7.955599 12.700023 9.081645 31 C 4.526830 6.846000 6.598015 11.456001 7.748364 32 H 6.800022 8.000416 7.096921 8.867115 7.172331 33 H 5.699098 7.612320 7.191589 11.226224 8.044504 34 H 2.463009 4.205676 3.185772 7.077104 3.780452 35 H 2.119880 4.266199 4.328736 9.791412 5.699043 36 H 3.490171 1.079740 2.208337 6.610916 2.939480 37 H 4.822911 2.753817 2.728984 4.585074 2.160770 38 H 6.860082 5.077913 4.649070 2.674380 3.403827 39 H 6.179657 5.875552 4.633417 2.675660 3.403793 40 H 3.777320 4.022405 2.685888 4.594605 2.150457 41 H 4.905310 7.146705 6.288487 9.751780 6.912454 42 H 7.650950 10.058699 9.631144 13.907420 10.614982 43 H 6.516500 8.769560 8.653858 13.590351 9.854897 44 H 3.359290 5.097738 4.953116 9.791201 6.061135 45 H 2.575859 3.926774 3.505921 8.032210 4.421593 46 H 2.771934 4.808145 4.204216 8.591882 5.104411 47 H 2.697871 4.501892 4.416604 9.466680 5.610838 48 H 3.440253 5.716962 5.413206 10.251145 6.539302 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407712 1.399492 0.000000 24 C 2.788406 2.425784 1.398925 0.000000 25 C 2.413842 2.788721 2.407902 1.386163 0.000000 26 C 8.008373 9.045946 9.003512 7.910552 6.707438 27 C 8.683852 9.587408 9.346146 8.140860 7.064391 28 C 10.067078 10.970940 10.707257 9.482027 8.429721 29 C 10.820957 11.824480 11.687871 10.518284 9.384569 30 C 10.294405 11.398252 11.424078 10.348579 9.125558 31 C 8.937434 10.065519 10.151126 9.125987 7.870777 32 H 7.927253 8.359371 8.085422 7.339114 6.852420 33 H 9.043396 9.999821 10.059262 9.171849 8.125638 34 H 5.098556 5.984091 5.823793 4.714418 3.533743 35 H 6.793232 8.061542 8.386550 7.535185 6.162691 36 H 2.942380 4.261513 5.271924 5.280308 4.280375 37 H 1.084488 2.133618 3.385859 3.872645 3.401386 38 H 2.147248 1.083900 2.156808 3.407363 3.872592 39 H 3.872385 3.407491 2.156272 1.083988 2.147818 40 H 3.395027 3.872278 3.391166 2.142860 1.083572 41 H 8.245474 9.034133 8.660888 7.402878 6.428181 42 H 11.899085 12.891532 12.727064 11.537917 10.426023 43 H 11.020441 12.176447 12.285803 11.256813 10.001109 44 H 6.998382 8.150957 8.472009 7.719510 6.495056 45 H 5.339979 6.428590 6.725640 6.024830 4.850984 46 H 6.463232 7.450026 7.320364 6.160139 4.928824 47 H 6.816466 7.973345 8.115811 7.142627 5.826657 48 H 7.844832 8.946908 8.939203 7.825560 6.543412 26 27 28 29 30 26 C 0.000000 27 C 1.393656 0.000000 28 C 2.405882 1.385416 0.000000 29 C 2.824756 2.428696 1.385061 0.000000 30 C 2.442835 2.786043 2.381193 1.390396 0.000000 31 C 1.394809 2.379003 2.720870 2.393837 1.384218 32 H 5.572003 5.508471 6.292376 7.061907 7.112634 33 H 3.039449 3.519403 3.894376 3.885990 3.445924 34 H 3.197181 3.608486 4.993034 5.876725 5.635466 35 H 2.757138 4.038826 4.997469 5.053969 4.097936 36 H 7.296645 8.317795 9.606287 10.030221 9.206812 37 H 8.305408 9.121437 10.490034 11.129330 10.478491 38 H 10.017147 10.603339 11.987655 12.810962 12.339014 39 H 8.138779 8.184920 9.473411 10.602652 10.574414 40 H 5.902995 6.145271 7.489060 8.493025 8.325081 41 H 2.145685 1.081632 2.146279 3.402934 3.867569 42 H 3.907730 3.404389 2.147178 1.083168 2.162544 43 H 3.409886 3.868969 3.377850 2.162526 1.083427 44 H 2.748641 3.987599 4.922421 4.980952 4.053235 45 H 3.461180 4.469647 5.690339 6.120475 5.429166 46 H 3.332380 3.678743 4.772495 5.478658 5.250981 47 H 4.011251 4.743724 5.668660 5.992835 5.429141 48 H 2.669373 3.205745 3.958131 4.273963 3.879848 31 32 33 34 35 31 C 0.000000 32 H 6.415797 0.000000 33 H 2.987255 4.161757 0.000000 34 H 4.435574 4.999644 4.917740 0.000000 35 H 2.822330 7.126099 4.727632 3.497655 0.000000 36 H 7.843322 8.812435 8.542781 5.245445 5.211380 37 H 9.099656 8.384188 9.217397 5.628746 6.805495 38 H 10.991800 9.104499 10.832992 7.004669 8.928648 39 H 9.427937 7.388752 9.449431 4.999982 8.073154 40 H 7.128074 6.502418 7.550540 2.758862 5.623658 41 H 3.366850 5.164583 4.096091 3.167604 4.521514 42 H 3.386797 7.822689 4.648149 6.929938 6.061517 43 H 2.135392 7.906118 3.970300 6.557164 4.570499 44 H 2.817164 5.159571 2.705575 3.630520 2.567397 45 H 4.112142 4.598701 3.800746 2.535779 3.068638 46 H 4.260434 7.381882 6.168784 2.655909 3.061212 47 H 4.435462 8.581925 6.759560 3.899554 2.514212 48 H 3.080059 7.836133 5.637627 3.749863 2.474188 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727148 2.458279 0.000000 39 H 6.290812 4.956585 4.301967 0.000000 40 H 4.746354 4.297280 4.956156 2.472951 0.000000 41 H 8.222440 8.794649 10.072366 7.344394 5.464343 42 H 11.094208 12.212429 13.882467 11.581667 9.514840 43 H 9.715180 11.120658 13.085337 11.535192 9.242340 44 H 5.988082 7.000879 8.947412 8.244335 6.076562 45 H 4.832568 5.444137 7.240820 6.600070 4.559829 46 H 5.819158 6.900945 8.477369 6.381300 4.040845 47 H 5.393988 7.007615 8.907794 7.553508 5.155285 48 H 6.714824 8.126360 9.937727 8.086946 5.700691 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.470045 5.977753 4.533301 0.000000 45 H 4.538862 7.175566 6.084948 1.772537 0.000000 46 H 3.517918 6.439015 6.085742 4.761931 4.407676 47 H 4.912172 6.912849 6.010098 4.911601 4.850978 48 H 3.563016 5.175653 4.578718 4.426023 4.754496 46 47 48 46 H 0.000000 47 H 1.776215 0.000000 48 H 1.774204 1.771495 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321831 0.0729786 0.0655230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5321557452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4897023175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000076 -0.000015 0.000079 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2415 593. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 6 cycles NFock= 6 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 0.000000859 0.000000026 0.000004131 2 9 0.000000510 -0.000003023 0.000006918 3 9 0.000011817 -0.000004676 -0.000006065 4 8 0.000014067 -0.000006330 -0.000000677 5 7 -0.000004506 0.000008412 -0.000011772 6 7 0.000009805 0.000011403 0.000001960 7 7 0.000009553 0.000002320 -0.000002482 8 7 -0.000007349 0.000004450 0.000002964 9 7 0.000002003 0.000001296 0.000000505 10 6 0.000013626 -0.000010858 0.000011933 11 6 -0.000011450 -0.000013375 0.000001909 12 6 -0.000006476 -0.000009389 -0.000004068 13 6 -0.000010103 0.000008328 0.000004037 14 6 -0.000001769 -0.000003114 -0.000005409 15 6 -0.000003180 -0.000000599 -0.000003112 16 6 0.000015256 -0.000005503 0.000000788 17 6 0.000006123 -0.000000975 0.000003317 18 6 -0.000005727 -0.000001287 0.000002672 19 6 0.000001923 -0.000014941 -0.000003573 20 6 -0.000003174 -0.000000667 -0.000004071 21 6 -0.000008829 0.000008959 -0.000006696 22 6 -0.000000215 -0.000004121 0.000013765 23 6 0.000003279 -0.000002807 0.000006184 24 6 0.000008342 -0.000000670 -0.000006659 25 6 -0.000005472 0.000002691 -0.000003535 26 6 0.000004634 -0.000004392 0.000000864 27 6 0.000005738 0.000002098 -0.000009281 28 6 -0.000017340 0.000008965 0.000008822 29 6 -0.000001902 -0.000003455 -0.000000607 30 6 0.000005128 0.000002289 -0.000011322 31 6 -0.000009593 0.000004433 0.000004172 32 1 0.000002045 -0.000001654 -0.000001744 33 1 -0.000000290 0.000005048 0.000002270 34 1 -0.000009057 0.000004419 -0.000001775 35 1 -0.000002691 0.000010359 -0.000005406 36 1 0.000002355 0.000000935 -0.000000180 37 1 0.000000392 -0.000001728 -0.000002767 38 1 0.000001699 -0.000000018 -0.000002542 39 1 -0.000002986 -0.000001570 -0.000001400 40 1 -0.000003016 -0.000000911 0.000000014 41 1 -0.000001855 0.000000120 0.000000990 42 1 -0.000000513 0.000000911 0.000004037 43 1 0.000002304 0.000001607 0.000004398 44 1 0.000001345 0.000001289 0.000005456 45 1 -0.000002940 0.000001050 0.000000061 46 1 0.000000865 0.000000305 -0.000000504 47 1 -0.000001494 0.000002899 0.000000158 48 1 -0.000001743 0.000001451 0.000003323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017340 RMS 0.000005868 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 0.000018031 RMS 0.000003906 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= 5.17D-09 DEPred=-6.23D-09 R=-8.29D-01 Trust test=-8.29D-01 RLast= 9.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00018 0.00223 0.00297 0.00388 0.00679 Eigenvalues --- 0.00757 0.00879 0.00994 0.01303 0.01544 Eigenvalues --- 0.01716 0.01724 0.01857 0.01881 0.01929 Eigenvalues --- 0.01985 0.02047 0.02068 0.02124 0.02156 Eigenvalues --- 0.02171 0.02206 0.02230 0.02279 0.02341 Eigenvalues --- 0.02414 0.02473 0.02523 0.02578 0.02967 Eigenvalues --- 0.03032 0.03437 0.04022 0.04411 0.04477 Eigenvalues --- 0.04720 0.04783 0.05151 0.05341 0.05414 Eigenvalues --- 0.05685 0.05839 0.06224 0.06583 0.06919 Eigenvalues --- 0.07352 0.07832 0.07948 0.09789 0.10458 Eigenvalues --- 0.11644 0.12452 0.13192 0.13627 0.14124 Eigenvalues --- 0.14510 0.14903 0.15087 0.15188 0.15275 Eigenvalues --- 0.15694 0.15842 0.15914 0.16056 0.16216 Eigenvalues --- 0.16462 0.17845 0.18366 0.19315 0.19807 Eigenvalues --- 0.20285 0.20717 0.21225 0.21353 0.22094 Eigenvalues --- 0.22358 0.22809 0.23121 0.23350 0.23822 Eigenvalues --- 0.24404 0.24765 0.24969 0.25542 0.25689 Eigenvalues --- 0.28024 0.28805 0.29154 0.29617 0.29817 Eigenvalues --- 0.31660 0.31953 0.32779 0.33436 0.33719 Eigenvalues --- 0.34009 0.34466 0.34615 0.34787 0.35132 Eigenvalues --- 0.35217 0.35439 0.35496 0.35580 0.35666 Eigenvalues --- 0.35806 0.35984 0.36198 0.36260 0.36607 Eigenvalues --- 0.36983 0.37612 0.37746 0.38738 0.39476 Eigenvalues --- 0.40294 0.40758 0.42303 0.43022 0.43614 Eigenvalues --- 0.44549 0.45506 0.46109 0.46958 0.47355 Eigenvalues --- 0.47646 0.47925 0.48717 0.49572 0.50317 Eigenvalues --- 0.50869 0.51717 0.52470 0.54014 0.57519 Eigenvalues --- 0.60332 0.65008 1.26006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-7.09855307D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03100 0.03820 0.31696 0.22630 0.38754 Iteration 1 RMS(Cart)= 0.00021036 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 3.27674 0.00000 0.00003 0.00000 0.00003 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53951 0.00001 0.00004 0.00000 0.00004 2.53955 R5 2.65225 0.00001 0.00003 0.00000 0.00003 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55523 0.00001 0.00003 0.00000 0.00003 2.55526 R8 2.54131 -0.00001 -0.00002 0.00000 -0.00002 2.54130 R9 2.73404 0.00001 0.00002 0.00000 0.00002 2.73406 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56898 0.00001 0.00002 0.00000 0.00002 2.56900 R12 2.49576 0.00002 0.00002 0.00000 0.00002 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84662 0.00001 0.00003 0.00000 0.00003 2.84665 R25 2.06407 0.00001 0.00002 0.00000 0.00002 2.06409 R26 2.06347 0.00000 0.00001 0.00000 0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58131 -0.00001 -0.00002 0.00000 -0.00002 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71307 0.00001 0.00002 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 -0.00001 0.00000 -0.00001 2.64490 R35 2.61836 0.00002 0.00003 0.00000 0.00003 2.61840 R36 2.04939 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64466 0.00001 0.00002 0.00000 0.00002 2.64468 R38 2.04827 0.00000 -0.00001 0.00000 -0.00001 2.04827 R39 2.64359 0.00001 0.00002 0.00000 0.00002 2.64361 R40 2.61947 0.00001 0.00001 0.00000 0.00001 2.61948 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00001 0.00000 0.00001 2.63363 R44 2.63581 0.00000 0.00001 0.00000 0.00001 2.63581 R45 2.61806 0.00000 -0.00001 0.00000 -0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61739 0.00000 -0.00001 0.00000 -0.00001 2.61738 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 2.61579 0.00001 0.00002 0.00000 0.00001 2.61581 R51 2.04738 0.00000 -0.00001 0.00000 -0.00001 2.04737 A1 1.56298 0.00000 0.00001 0.00000 0.00001 1.56298 A2 1.86275 -0.00002 -0.00008 0.00000 -0.00008 1.86267 A3 1.91282 -0.00001 -0.00001 0.00000 -0.00001 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 -0.00001 2.11098 A5 2.25741 0.00000 0.00001 0.00000 0.00001 2.25741 A6 1.78774 0.00001 0.00002 0.00000 0.00002 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95814 0.00000 0.00002 0.00000 0.00002 1.95816 A9 2.00965 -0.00001 -0.00002 0.00000 -0.00002 2.00963 A10 2.12251 0.00001 0.00002 0.00000 0.00002 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92902 0.00000 0.00001 0.00000 0.00000 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20988 0.00000 -0.00002 0.00000 -0.00002 2.20986 A15 1.95466 -0.00001 -0.00003 0.00000 -0.00003 1.95463 A16 1.90235 0.00000 0.00001 0.00000 0.00001 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93045 0.00001 0.00004 0.00000 0.00004 1.93050 A19 1.91784 0.00000 0.00002 -0.00001 0.00001 1.91785 A20 1.89770 0.00000 -0.00004 0.00000 -0.00004 1.89766 A21 1.91446 0.00000 -0.00001 0.00000 -0.00001 1.91445 A22 1.92938 0.00000 -0.00001 0.00000 -0.00001 1.92937 A23 1.86883 0.00000 -0.00001 0.00001 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00001 0.00001 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92729 0.00000 0.00002 -0.00001 0.00001 1.92730 A27 1.94349 0.00000 0.00001 -0.00001 0.00000 1.94349 A28 1.92682 0.00000 -0.00003 0.00000 -0.00002 1.92680 A29 1.88494 0.00000 -0.00004 0.00000 -0.00004 1.88490 A30 1.91502 0.00000 0.00002 0.00000 0.00002 1.91504 A31 1.90270 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88970 0.00000 0.00003 0.00000 0.00003 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92855 0.00000 -0.00002 0.00000 -0.00002 1.92853 A36 1.89906 0.00000 0.00002 0.00000 0.00002 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98461 -0.00001 -0.00002 0.00000 -0.00002 1.98459 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2.09359 A59 2.09766 0.00000 -0.00001 0.00000 -0.00001 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09981 0.00000 -0.00001 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00001 0.00000 0.00001 2.10615 A64 2.08483 0.00000 -0.00002 0.00000 -0.00002 2.08481 A65 2.09219 0.00000 0.00001 0.00000 0.00001 2.09220 A66 2.09875 0.00001 0.00002 0.00000 0.00002 2.09878 A67 2.13996 -0.00001 -0.00003 0.00000 -0.00003 2.13993 A68 2.04402 0.00000 0.00001 0.00000 0.00001 2.04403 A69 2.09315 0.00000 -0.00001 0.00000 -0.00001 2.09314 A70 2.08841 0.00000 -0.00001 0.00000 -0.00001 2.08839 A71 2.10161 0.00000 0.00002 0.00000 0.00002 2.10164 A72 2.06966 0.00000 -0.00002 0.00000 -0.00002 2.06964 A73 2.07588 0.00000 0.00001 0.00000 0.00001 2.07589 A74 2.13765 0.00000 0.00001 0.00000 0.00001 2.13765 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 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-1.06182 D48 -0.03057 0.00000 -0.00015 0.00001 -0.00014 -0.03071 D49 -3.13913 0.00000 -0.00011 0.00000 -0.00011 -3.13924 D50 2.04212 0.00000 -0.00016 0.00001 -0.00015 2.04198 D51 -1.06643 0.00000 -0.00012 0.00000 -0.00012 -1.06655 D52 -2.13210 0.00000 -0.00014 0.00001 -0.00013 -2.13222 D53 1.04253 0.00000 -0.00010 0.00000 -0.00010 1.04243 D54 1.00534 0.00000 -0.00008 -0.00001 -0.00009 1.00525 D55 3.10231 0.00000 -0.00006 -0.00001 -0.00006 3.10225 D56 -1.08945 0.00000 -0.00007 -0.00001 -0.00008 -1.08952 D57 -1.13319 0.00000 -0.00006 -0.00001 -0.00007 -1.13326 D58 0.96379 0.00000 -0.00004 -0.00001 -0.00005 0.96374 D59 3.05521 0.00000 -0.00006 -0.00001 -0.00006 3.05515 D60 3.08327 0.00000 -0.00012 -0.00001 -0.00013 3.08314 D61 -1.10294 0.00000 -0.00009 -0.00001 -0.00011 -1.10304 D62 0.98848 0.00000 -0.00011 -0.00001 -0.00012 0.98837 D63 2.36832 0.00000 -0.00001 0.00002 0.00001 2.36834 D64 -0.78811 0.00000 0.00005 0.00002 0.00007 -0.78804 D65 -1.76648 0.00000 0.00000 0.00002 0.00002 -1.76646 D66 1.36028 0.00000 0.00005 0.00002 0.00007 1.36035 D67 0.30828 0.00000 0.00004 0.00002 0.00006 0.30834 D68 -2.84815 0.00000 0.00009 0.00002 0.00011 -2.84804 D69 -0.01464 0.00000 0.00002 0.00000 0.00002 -0.01462 D70 3.13807 0.00000 0.00006 -0.00001 0.00005 3.13812 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10379 D72 -0.02670 0.00000 0.00004 -0.00001 0.00003 -0.02667 D73 2.83224 0.00000 -0.00005 0.00001 -0.00004 2.83220 D74 -0.30753 0.00000 -0.00008 0.00001 -0.00007 -0.30760 D75 -0.32097 0.00000 -0.00009 0.00002 -0.00007 -0.32104 D76 2.82245 0.00000 -0.00012 0.00002 -0.00010 2.82235 D77 3.13171 0.00000 -0.00010 0.00000 -0.00010 3.13161 D78 -0.02910 0.00000 -0.00003 0.00000 -0.00003 -0.02914 D79 -0.01170 0.00000 -0.00007 0.00000 -0.00007 -0.01176 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13532 0.00000 0.00008 0.00000 0.00008 -3.13524 D82 0.00034 0.00000 0.00004 0.00000 0.00004 0.00038 D83 0.00806 0.00000 0.00005 0.00000 0.00005 0.00811 D84 -3.13946 0.00000 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D103 0.00145 0.00000 -0.00002 0.00000 -0.00002 0.00142 D104 3.13658 0.00000 -0.00003 0.00000 -0.00002 3.13656 D105 -0.02328 0.00000 -0.00001 0.00001 0.00000 -0.02329 D106 3.10760 0.00000 -0.00001 0.00001 0.00000 3.10760 D107 -3.13282 0.00000 0.00003 -0.00001 0.00002 -3.13279 D108 -0.00193 0.00000 0.00003 0.00000 0.00003 -0.00191 D109 3.13969 0.00000 0.00000 0.00001 0.00000 3.13969 D110 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14074 0.00000 0.00003 -0.00001 0.00003 -3.14071 D114 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 D115 -0.00106 0.00000 0.00004 0.00000 0.00004 -0.00101 D116 3.13973 0.00000 -0.00002 0.00000 -0.00002 3.13971 D117 0.00060 0.00000 -0.00004 0.00000 -0.00004 0.00056 D118 3.14128 0.00000 -0.00007 0.00000 -0.00007 3.14121 D119 -3.14017 0.00000 0.00003 0.00000 0.00003 -3.14015 D120 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00050 D121 3.13198 0.00000 0.00000 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00001 0.00000 0.00092 D123 -0.00872 0.00000 0.00004 0.00000 0.00004 -0.00867 D124 -3.13979 0.00000 0.00004 0.00000 0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001416 0.000006 NO RMS Displacement 0.000210 0.000004 NO Predicted change in Energy=-1.097043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926182 6.673659 2 9 0 -2.014805 10.809403 2.836420 3 9 0 2.403488 9.481187 -0.007363 4 8 0 1.073341 8.394720 4.462034 5 7 0 1.118765 11.163824 5.087787 6 7 0 2.143314 10.900639 5.930072 7 7 0 2.713894 12.533243 4.472597 8 7 0 -0.509832 7.358280 6.485082 9 7 0 3.787383 4.284693 11.983436 10 6 0 3.070977 11.746344 5.522075 11 6 0 1.479625 12.132327 4.227405 12 6 0 -0.105551 10.394844 5.142221 13 6 0 -0.065272 9.168641 4.189085 14 6 0 -1.364259 8.316394 4.369067 15 6 0 -1.369602 7.100470 3.431399 16 6 0 -1.497264 7.857329 5.797619 17 6 0 -2.208375 7.236568 8.038597 18 6 0 -0.889762 7.008678 7.764411 19 6 0 2.997190 4.747659 11.272027 20 6 0 0.110834 6.432115 8.681623 21 6 0 -0.107523 6.402841 10.064228 22 6 0 0.833181 5.848427 10.917209 23 6 0 2.017858 5.320002 10.391932 24 6 0 2.251854 5.352276 9.013081 25 6 0 1.301863 5.905498 8.168732 26 6 0 0.057838 9.654025 2.747351 27 6 0 1.183244 9.330996 1.991442 28 6 0 1.306098 9.807505 0.696372 29 6 0 0.342997 10.607151 0.103596 30 6 0 -0.785400 10.935849 0.846475 31 6 0 -0.906441 10.458313 2.140070 32 1 0 4.037525 11.801952 6.002332 33 1 0 0.820379 12.509039 3.458645 34 1 0 0.916352 7.957435 5.317637 35 1 0 -2.220411 8.952068 4.132480 36 1 0 -2.756634 7.022970 8.943926 37 1 0 -1.010591 6.831311 10.484932 38 1 0 0.658882 5.831127 11.986859 39 1 0 3.171086 4.943685 8.609237 40 1 0 1.477182 5.927252 7.099660 41 1 0 1.959008 8.713453 2.423597 42 1 0 0.474272 10.962682 -0.911100 43 1 0 -1.570796 11.558150 0.434531 44 1 0 -0.944870 11.045757 4.895036 45 1 0 -0.214799 10.059215 6.173911 46 1 0 -0.487697 6.482571 3.612485 47 1 0 -2.263822 6.495567 3.598406 48 1 0 -1.361986 7.422351 2.387646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898211 0.000000 3 F 8.727340 5.419647 0.000000 4 O 4.651734 4.243814 4.788028 0.000000 5 N 5.467772 3.874730 5.517457 2.839290 0.000000 6 N 5.981037 5.183528 6.110292 3.095095 1.352187 7 N 7.656896 5.292381 5.429681 4.451842 2.190480 8 N 2.553376 5.242893 7.426036 2.770084 4.368858 9 N 9.349630 12.645360 13.141460 8.990541 10.099204 10 C 7.258147 5.827159 6.012584 4.043220 2.083043 11 C 6.608490 3.986980 5.080878 3.766938 1.344796 12 C 4.095334 3.022223 5.800712 2.419285 1.446804 13 C 4.035237 2.884872 4.878795 1.403528 2.488044 14 C 2.848382 2.997884 5.891162 2.440629 3.845754 15 C 3.718407 3.811361 5.632860 2.950468 5.044446 16 C 1.733991 4.213228 7.179874 2.946283 4.275555 17 C 1.718385 6.313894 9.541754 4.990268 5.932999 18 C 2.539958 6.324265 8.795412 4.084186 5.335141 19 C 8.192656 11.533616 12.246771 7.961046 9.107166 20 C 3.986522 7.605615 9.489550 4.752175 6.026661 21 C 4.705031 8.677368 10.826742 6.061897 6.995406 22 C 6.079273 9.900578 11.619340 6.943383 7.894121 23 C 6.761466 10.172594 11.207565 6.746088 7.943083 24 C 6.292610 9.280935 9.921658 5.599766 7.103936 25 C 4.975593 7.967567 8.991533 4.470801 6.097191 26 C 5.263408 2.374590 3.622209 2.357379 2.980386 27 C 6.428854 3.623147 2.346651 2.644337 3.598718 28 C 7.598806 4.075783 1.343871 4.028691 4.599916 29 C 7.840676 3.615033 2.350687 4.942088 5.074827 30 C 6.919804 2.342500 3.607504 4.794217 4.654733 31 C 5.595989 1.355226 4.064711 3.683676 3.645304 32 H 8.055303 6.902091 6.646237 4.771597 3.124541 33 H 6.773026 3.363658 4.866964 4.242452 2.133715 34 H 4.137122 4.783497 5.734895 0.973612 3.220983 35 H 2.847023 2.274146 6.228861 3.356791 4.117593 36 H 2.454659 7.224197 10.620511 6.052913 6.858221 37 H 4.432936 8.679481 11.347512 6.562188 7.241132 38 H 6.778571 10.754644 12.658118 7.960325 8.731915 39 H 7.115238 9.727565 9.768517 5.788736 7.436582 40 H 4.914437 7.362377 7.999892 3.634358 5.621190 41 H 6.572389 4.511609 2.587768 2.245267 3.715943 42 H 8.874944 4.501433 2.594888 5.985306 6.036760 43 H 7.357854 2.554768 4.505994 5.763639 5.389066 44 H 4.133570 2.332065 6.139454 3.359860 2.075978 45 H 3.537369 3.865443 6.737781 2.713001 2.044069 46 H 4.210325 4.653580 5.518509 2.610533 5.164433 47 H 3.469038 4.387688 6.610543 3.935643 5.954223 48 H 4.613136 3.478460 4.914638 3.343561 5.238654 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460440 6.420494 0.000000 9 N 9.116848 11.207304 7.625280 0.000000 10 C 1.319938 1.359457 5.744970 9.896396 0.000000 11 C 2.203772 1.320709 5.643276 11.272405 2.087476 12 C 2.435966 3.601446 3.344763 9.964492 3.472920 13 C 3.302832 4.373178 2.957472 9.972351 4.272876 14 C 4.627972 5.867185 2.474984 10.038557 5.724098 15 C 5.746758 6.875613 3.182868 10.375954 6.758241 16 C 4.746903 6.430684 1.302565 8.885694 6.005763 17 C 6.067000 8.062248 2.305053 7.760441 7.385290 18 C 5.264191 7.371783 1.379584 6.862648 6.569703 19 C 8.192970 10.340591 6.483008 1.159674 9.058089 20 C 5.627585 7.855926 2.463290 5.387987 6.854649 21 C 6.510584 8.764049 3.726258 4.831170 7.699808 22 C 7.218921 9.474010 4.871046 3.508477 8.300640 23 C 7.146149 9.357021 5.080086 2.595374 8.131570 24 C 6.348311 8.508569 4.247557 3.510070 7.330906 25 C 5.538147 7.718954 2.868361 4.832886 6.652070 26 C 4.004119 4.280304 4.423045 11.315675 4.599554 27 C 4.347220 4.330520 5.191428 11.492896 4.675769 28 C 5.411792 4.865327 6.542589 12.808436 5.491931 29 C 6.105334 5.330962 7.211508 13.891287 6.172484 30 C 5.866989 5.286348 6.683474 13.754276 6.114718 31 C 4.884749 4.780464 5.352255 12.531457 5.377438 32 H 2.098957 2.151017 6.376341 9.609649 1.080719 33 H 3.231881 2.148042 6.120384 12.211267 3.147164 34 H 3.246993 4.988313 1.938019 8.134170 4.363489 35 H 5.105915 6.106379 3.316772 10.932314 6.143105 36 H 6.937516 8.960054 3.347606 7.717573 8.245021 37 H 6.874103 9.084712 4.065372 5.634832 8.089913 38 H 8.036676 10.276457 5.828176 3.489841 9.088533 39 H 6.612075 8.655761 4.887889 3.492751 7.471061 40 H 5.152305 7.215957 2.524634 5.646795 6.236248 41 H 4.136801 4.399892 4.942401 10.693334 4.476101 42 H 7.042101 6.038771 8.286355 14.894338 6.981601 43 H 6.665426 5.967860 7.441352 14.662553 6.889455 44 H 3.260251 3.972106 4.039182 10.878953 4.124442 45 H 2.515581 4.194345 2.734762 9.116641 3.750683 46 H 5.640280 6.899319 3.003194 9.652968 6.634607 47 H 6.653132 7.873715 3.486209 10.574203 7.728599 48 H 6.077367 6.861561 4.185601 11.333141 6.940657 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342396 1.553597 0.000000 14 C 4.761206 2.549915 1.563997 0.000000 15 C 5.837063 3.921433 2.559824 1.535487 0.000000 16 C 5.440868 2.967388 2.521412 1.506384 2.487595 17 C 7.217685 4.773423 4.810877 3.917142 4.684905 18 C 6.661545 4.353963 4.257720 3.669282 4.360466 19 C 10.318092 8.893381 8.893358 8.911171 9.277933 20 C 7.362476 5.317650 5.263314 4.931991 5.495747 21 C 8.331539 6.337369 6.493746 6.138072 6.787779 22 C 9.201019 7.409562 7.556367 7.334696 7.902987 23 C 9.203198 7.604101 7.591229 7.529408 7.943172 24 C 8.334753 6.780000 6.573023 6.590078 6.879411 25 C 7.371503 5.594177 5.324917 5.230495 5.568393 26 C 3.217765 2.512153 1.526222 2.538027 3.004356 27 C 3.596502 3.566536 2.532743 3.629365 3.683171 28 C 4.231206 4.701414 3.806291 4.779426 4.686981 29 C 4.541353 5.063005 4.350543 5.133862 5.128751 30 C 4.241766 4.382729 3.848981 4.427785 4.661894 31 C 3.585052 3.107791 2.563062 3.125035 3.627280 32 H 3.130873 4.459240 5.201455 6.632943 7.612533 33 H 1.080513 2.856850 3.532164 4.814538 5.835184 34 H 4.351506 2.648777 1.924638 2.495961 3.085104 35 H 4.879890 2.752056 2.166734 1.092269 2.154949 36 H 8.142296 5.731556 5.869910 4.953886 5.684876 37 H 8.570798 6.485555 6.781918 6.303519 7.067790 38 H 10.029350 8.262018 8.512853 8.264406 8.883798 39 H 8.587087 7.243734 6.918237 7.065660 7.216618 40 H 6.837603 5.127962 4.621386 4.608462 4.789234 41 H 3.895155 3.805312 2.724308 3.871254 3.833670 42 H 5.364982 6.107481 5.433377 6.185725 6.097037 43 H 4.901086 5.065824 4.698196 5.102178 5.375185 44 H 2.739441 1.090525 2.189892 2.811041 4.229411 45 H 3.310249 1.090397 2.180599 2.759736 4.196321 46 H 6.014002 4.218058 2.779547 2.168798 1.091947 47 H 6.795740 4.716551 3.511103 2.172220 1.092441 48 H 5.800287 4.242879 2.824213 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735587 6.614201 5.702979 0.000000 20 C 3.596483 2.537589 1.474752 4.228314 0.000000 21 C 4.717083 3.035105 2.503616 3.719900 1.400048 22 C 5.973011 4.411848 3.775559 2.453676 2.420810 23 C 6.316789 5.203120 4.267288 1.435700 2.792615 24 C 5.538083 4.939010 3.764650 2.454369 2.420719 25 C 4.155350 3.756388 2.486704 3.720909 1.399618 26 C 3.866600 6.243165 5.750365 10.265589 6.752710 27 C 4.883012 7.242775 6.558787 10.508408 7.369674 28 C 6.138790 8.536364 7.912801 11.845097 8.751351 29 C 6.585589 8.990805 8.553175 12.888454 9.542922 30 C 5.873488 8.211952 7.955589 12.700150 9.081651 31 C 4.526793 6.845969 6.597990 11.456114 7.748356 32 H 6.799694 8.000023 7.096376 8.866512 7.171655 33 H 5.699181 7.612375 7.191535 11.226151 8.044373 34 H 2.462914 4.205614 3.185732 7.077239 3.780457 35 H 2.119925 4.266243 4.328778 9.791504 5.699085 36 H 3.490189 1.079737 2.208319 6.610869 2.939436 37 H 4.822910 2.753811 2.728972 4.585132 2.160758 38 H 6.860113 5.077913 4.649085 2.674430 3.403841 39 H 6.179644 5.875503 4.633401 2.675652 3.403792 40 H 3.777280 4.022343 2.685852 4.594617 2.150442 41 H 4.905383 7.146782 6.288564 9.751926 6.912534 42 H 7.650953 10.058707 9.631159 13.907559 10.615011 43 H 6.516456 8.769515 8.653823 13.590461 9.854879 44 H 3.359444 5.097876 4.953217 9.791419 6.061224 45 H 2.575774 3.926669 3.505858 8.032452 4.421596 46 H 2.772002 4.808296 4.204395 8.592028 5.104600 47 H 2.697878 4.501939 4.416665 9.466673 5.610892 48 H 3.440265 5.717004 5.413291 10.251274 6.539412 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788414 2.425799 1.398938 0.000000 25 C 2.413840 2.788735 2.407919 1.386168 0.000000 26 C 8.008385 9.046011 9.003614 7.910633 6.707491 27 C 8.683896 9.587499 9.346277 8.140980 7.064490 28 C 10.067114 10.971028 10.707389 9.482150 8.429819 29 C 10.820970 11.824549 11.687984 10.518382 9.384636 30 C 10.294399 11.398304 11.424174 10.348654 9.125598 31 C 8.937416 10.065560 10.151207 9.126046 7.870800 32 H 7.926590 8.358725 8.084758 7.338361 6.851664 33 H 9.043250 9.999704 10.059159 9.171702 8.125484 34 H 5.098550 5.984149 5.823903 4.714522 3.533809 35 H 6.793268 8.061610 8.386631 7.535245 6.162738 36 H 2.942350 4.261475 5.271868 5.280241 4.280311 37 H 1.084486 2.133640 3.385883 3.872652 3.401375 38 H 2.147264 1.083897 2.156817 3.407377 3.872603 39 H 3.872390 3.407505 2.156281 1.083985 2.147818 40 H 3.395017 3.872290 3.391185 2.142870 1.083571 41 H 8.245527 9.034229 8.661024 7.403010 6.428299 42 H 11.899095 12.891598 12.727177 11.538016 10.426091 43 H 11.020411 12.176477 12.285877 11.256867 10.001126 44 H 6.998454 8.151090 8.472184 7.719654 6.495164 45 H 5.339958 6.428676 6.725816 6.024992 4.851076 46 H 6.463426 7.450225 7.320538 6.160287 4.928988 47 H 6.816530 7.973399 8.115833 7.142629 5.826678 48 H 7.844934 8.947035 8.939341 7.825690 6.543538 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824749 2.428693 1.385056 0.000000 30 C 2.442836 2.786048 2.381188 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393841 1.384225 32 H 5.571930 5.508156 6.292196 7.062024 7.112918 33 H 3.039491 3.519135 3.894145 3.886056 3.446285 34 H 3.197161 3.608528 4.993071 5.876730 5.635441 35 H 2.757126 4.038874 4.997488 5.053936 4.097862 36 H 7.296660 8.317852 9.606330 10.030230 9.206796 37 H 8.305385 9.121442 10.490028 11.129299 10.478444 38 H 10.017201 10.603415 11.987726 12.811016 12.339056 39 H 8.138878 8.185061 9.473561 10.602776 10.574511 40 H 5.903048 6.145386 7.489175 8.493100 8.325121 41 H 2.145680 1.081632 2.146287 3.402938 3.867574 42 H 3.907718 3.404378 2.147169 1.083163 2.162536 43 H 3.409879 3.868970 3.377846 2.162527 1.083423 44 H 2.748616 3.987497 4.922287 4.980851 4.053191 45 H 3.461188 4.469662 5.690336 6.120466 5.429148 46 H 3.332295 3.678770 4.772484 5.478551 5.250821 47 H 4.011266 4.743865 5.668780 5.992856 5.429084 48 H 2.669392 3.205947 3.958287 4.273968 3.879733 31 32 33 34 35 31 C 0.000000 32 H 6.416014 0.000000 33 H 2.987645 4.161772 0.000000 34 H 4.435527 4.999084 4.917536 0.000000 35 H 2.822231 7.126005 4.727843 3.497596 0.000000 36 H 7.843294 8.812051 8.542849 5.245381 5.211427 37 H 9.099599 8.383582 9.217252 5.628694 6.805507 38 H 10.991831 9.103875 10.832868 7.004713 8.928711 39 H 9.428015 7.387997 9.449285 5.000114 8.073210 40 H 7.128093 6.501660 7.550384 2.758946 5.623688 41 H 3.366856 5.163953 4.095641 3.167674 4.521588 42 H 3.386797 7.822831 4.648191 6.929943 6.061484 43 H 2.135386 7.906523 3.970790 6.557117 4.570393 44 H 2.817163 5.159670 2.705645 3.630492 2.567495 45 H 4.112119 4.598786 3.800776 2.535782 3.068501 46 H 4.260267 7.381383 6.168715 2.655959 3.061227 47 H 4.435378 8.581582 6.759709 3.899528 2.514262 48 H 3.079915 7.835915 5.637743 3.749931 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336685 0.000000 38 H 4.727122 2.458311 0.000000 39 H 6.290731 4.956589 4.301982 0.000000 40 H 4.746274 4.297255 4.956165 2.472961 0.000000 41 H 8.222512 8.794663 10.072443 7.344551 5.464489 42 H 11.094216 12.212395 13.882517 11.581794 9.514918 43 H 9.715137 11.120585 13.085356 11.535268 9.242356 44 H 5.988223 7.000915 8.947533 8.244493 6.076660 45 H 4.832462 5.444038 7.240885 6.600278 4.559927 46 H 5.819310 6.901128 8.477568 6.381410 4.040980 47 H 5.394034 7.007678 8.907852 7.553475 5.155277 48 H 6.714861 8.126428 9.937846 8.087071 5.700813 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469917 5.977631 4.533259 0.000000 45 H 4.538873 7.175545 6.084901 1.772509 0.000000 46 H 3.518047 6.438913 6.085557 4.761996 4.407693 47 H 4.912380 6.912880 6.010003 4.911732 4.850908 48 H 3.563318 5.175665 4.578547 4.426066 4.754460 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729799 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5404563523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4980027926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000193 0.000007 -0.000054 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 0.000001092 0.000001113 2 9 0.000000336 0.000002142 0.000000746 3 9 -0.000000631 0.000000202 -0.000000611 4 8 -0.000000096 -0.000000631 0.000000061 5 7 0.000000399 -0.000001157 0.000001013 6 7 0.000002106 -0.000000236 -0.000000311 7 7 0.000003212 -0.000000159 0.000000762 8 7 -0.000000375 0.000000050 -0.000001148 9 7 -0.000000003 -0.000002987 -0.000001641 10 6 0.000000823 -0.000001689 -0.000000193 11 6 0.000001350 -0.000000729 0.000000401 12 6 0.000000253 -0.000000583 0.000000516 13 6 -0.000000659 0.000001504 0.000000057 14 6 -0.000000279 0.000000738 0.000000847 15 6 -0.000001494 0.000000669 0.000000090 16 6 0.000000723 0.000000882 0.000000712 17 6 -0.000000592 0.000000742 0.000000777 18 6 -0.000000432 0.000000938 0.000000025 19 6 -0.000001011 -0.000002191 -0.000001621 20 6 0.000000104 -0.000000817 -0.000000593 21 6 0.000000223 -0.000000731 0.000000708 22 6 0.000000620 -0.000001491 -0.000000907 23 6 0.000000390 -0.000001602 -0.000001853 24 6 -0.000001001 -0.000001210 -0.000000610 25 6 0.000000381 -0.000001518 -0.000000608 26 6 0.000001174 0.000000079 0.000000404 27 6 -0.000000466 0.000000479 -0.000000175 28 6 -0.000001860 0.000000350 0.000000782 29 6 0.000000028 0.000001007 0.000000284 30 6 0.000000030 0.000001478 0.000000052 31 6 -0.000000416 0.000001253 0.000001099 32 1 0.000001376 -0.000001801 -0.000000625 33 1 0.000000938 0.000000421 0.000000105 34 1 -0.000000153 -0.000000132 -0.000000505 35 1 -0.000000275 0.000001025 0.000001278 36 1 0.000000312 0.000000834 0.000000395 37 1 0.000000448 -0.000000224 0.000000191 38 1 0.000000248 -0.000001310 -0.000000609 39 1 -0.000000918 -0.000001942 -0.000001734 40 1 -0.000000739 -0.000000849 -0.000001007 41 1 -0.000000949 -0.000000084 -0.000000409 42 1 -0.000000725 0.000001228 0.000000486 43 1 -0.000000081 0.000001993 0.000000942 44 1 0.000001155 0.000000781 0.000000893 45 1 0.000001026 0.000000496 0.000000246 46 1 -0.000001686 0.000000971 -0.000000080 47 1 -0.000001537 0.000001509 0.000000257 48 1 -0.000001416 0.000001212 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003212 RMS 0.000000998 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 0.000001444 RMS 0.000000367 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= -1.08D-08 DEPred=-1.10D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.04D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00189 0.00310 0.00396 0.00458 0.00641 Eigenvalues --- 0.00833 0.00890 0.00942 0.01426 0.01522 Eigenvalues --- 0.01699 0.01784 0.01883 0.01931 0.01994 Eigenvalues --- 0.02010 0.02070 0.02119 0.02147 0.02165 Eigenvalues --- 0.02198 0.02211 0.02230 0.02316 0.02351 Eigenvalues --- 0.02401 0.02485 0.02511 0.02647 0.02887 Eigenvalues --- 0.03060 0.03577 0.04099 0.04260 0.04680 Eigenvalues --- 0.04815 0.05016 0.05277 0.05377 0.05570 Eigenvalues --- 0.05703 0.05924 0.06417 0.06840 0.07116 Eigenvalues --- 0.07495 0.07829 0.08474 0.09514 0.10449 Eigenvalues --- 0.11533 0.12322 0.13221 0.13735 0.14390 Eigenvalues --- 0.14657 0.14929 0.15108 0.15245 0.15593 Eigenvalues --- 0.15781 0.15827 0.15907 0.16036 0.16558 Eigenvalues --- 0.16771 0.17538 0.18809 0.19685 0.20141 Eigenvalues --- 0.20324 0.21112 0.21172 0.21867 0.22112 Eigenvalues --- 0.22332 0.22862 0.23409 0.23527 0.23678 Eigenvalues --- 0.24146 0.24846 0.24954 0.25259 0.26050 Eigenvalues --- 0.27688 0.28203 0.29236 0.29545 0.30031 Eigenvalues --- 0.31052 0.31903 0.33307 0.33506 0.33840 Eigenvalues --- 0.34056 0.34366 0.34524 0.34715 0.34997 Eigenvalues --- 0.35285 0.35387 0.35480 0.35574 0.35609 Eigenvalues --- 0.35755 0.35940 0.36101 0.36256 0.36631 Eigenvalues --- 0.36890 0.37676 0.38530 0.38869 0.39395 Eigenvalues --- 0.40461 0.41463 0.41536 0.43116 0.44394 Eigenvalues --- 0.44509 0.45313 0.46106 0.46465 0.46897 Eigenvalues --- 0.47349 0.48041 0.48642 0.50065 0.50504 Eigenvalues --- 0.51617 0.52218 0.52645 0.53562 0.57817 Eigenvalues --- 0.61231 0.67030 1.21068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-6.30737208D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.23973 0.01934 0.01651 0.60540 0.11902 Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00001 0.00000 0.00001 3.13874 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00692 0.00000 0.00000 0.00000 0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 -0.00001 0.00000 -0.00001 3.14086 D94 0.00209 0.00000 0.00000 0.00000 -0.00001 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13873 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10888 0.00000 0.00001 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00001 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D105 -0.02329 0.00000 -0.00001 0.00000 0.00000 -0.02329 D106 3.10760 0.00000 -0.00001 0.00000 -0.00001 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.570708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926225 6.673680 2 9 0 -2.014807 10.809401 2.836383 3 9 0 2.403521 9.481177 -0.007341 4 8 0 1.073327 8.394722 4.462041 5 7 0 1.118738 11.163823 5.087797 6 7 0 2.143264 10.900655 5.930118 7 7 0 2.713879 12.533242 4.472638 8 7 0 -0.509835 7.358272 6.485076 9 7 0 3.787397 4.284658 11.983396 10 6 0 3.070934 11.746359 5.522138 11 6 0 1.479619 12.132314 4.227413 12 6 0 -0.105580 10.394843 5.142211 13 6 0 -0.065288 9.168638 4.189080 14 6 0 -1.364271 8.316383 4.369064 15 6 0 -1.369618 7.100454 3.431403 16 6 0 -1.497266 7.857332 5.797620 17 6 0 -2.208360 7.236617 8.038616 18 6 0 -0.889755 7.008696 7.764416 19 6 0 2.997206 4.747638 11.271992 20 6 0 0.110844 6.432125 8.681619 21 6 0 -0.107493 6.402867 10.064227 22 6 0 0.833216 5.848448 10.917198 23 6 0 2.017877 5.319998 10.391908 24 6 0 2.251852 5.352255 9.013052 25 6 0 1.301857 5.905484 8.168714 26 6 0 0.057836 9.654019 2.747344 27 6 0 1.183251 9.330988 1.991448 28 6 0 1.306121 9.807496 0.696380 29 6 0 0.343031 10.607146 0.103591 30 6 0 -0.785375 10.935845 0.846456 31 6 0 -0.906434 10.458308 2.140050 32 1 0 4.037468 11.801977 6.002421 33 1 0 0.820395 12.509012 3.458627 34 1 0 0.916336 7.957437 5.317641 35 1 0 -2.220429 8.952051 4.132481 36 1 0 -2.756612 7.023041 8.943956 37 1 0 -1.010547 6.831354 10.484943 38 1 0 0.658930 5.831160 11.986850 39 1 0 3.171069 4.943645 8.609195 40 1 0 1.477160 5.927224 7.099639 41 1 0 1.959008 8.713443 2.423611 42 1 0 0.474319 10.962679 -0.911102 43 1 0 -1.570765 11.558148 0.434501 44 1 0 -0.944895 11.045756 4.895014 45 1 0 -0.214843 10.059217 6.173900 46 1 0 -0.487720 6.482548 3.612499 47 1 0 -2.263844 6.495560 3.598408 48 1 0 -1.361992 7.422327 2.387647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898227 0.000000 3 F 8.727344 5.419646 0.000000 4 O 4.651716 4.243820 4.788024 0.000000 5 N 5.467721 3.874738 5.517463 2.839287 0.000000 6 N 5.980968 5.183539 6.110325 3.095111 1.352188 7 N 7.656846 5.292394 5.429700 4.451839 2.190481 8 N 2.553377 5.242918 7.426025 2.770073 4.368850 9 N 9.349628 12.645382 13.141411 8.990528 10.099204 10 C 7.258081 5.827173 6.012623 4.043230 2.083043 11 C 6.608448 3.986989 5.080873 3.766924 1.344794 12 C 4.095292 3.022227 5.800712 2.419284 1.446805 13 C 4.035220 2.884877 4.878796 1.403531 2.488046 14 C 2.848381 2.997907 5.891173 2.440629 3.845754 15 C 3.718424 3.811378 5.632883 2.950479 5.044455 16 C 1.733992 4.213252 7.179874 2.946270 4.275536 17 C 1.718385 6.313912 9.541747 4.990248 5.932947 18 C 2.539957 6.324288 8.795399 4.084170 5.335111 19 C 8.192654 11.533636 12.246723 7.961028 9.107158 20 C 3.986522 7.605637 9.489526 4.752157 6.026638 21 C 4.705033 8.677392 10.826711 6.061874 6.995370 22 C 6.079275 9.900599 11.619300 6.943358 7.894089 23 C 6.761466 10.172612 11.207520 6.746067 7.943068 24 C 6.292608 9.280951 9.921618 5.599753 7.103934 25 C 4.975592 7.967585 8.991503 4.470790 6.097188 26 C 5.263405 2.374591 3.622210 2.357379 2.980393 27 C 6.428851 3.623147 2.346652 2.644335 3.598725 28 C 7.598810 4.075780 1.343873 4.028687 4.599922 29 C 7.840691 3.615032 2.350687 4.942088 5.074832 30 C 6.919822 2.342498 3.607504 4.794218 4.654739 31 C 5.595999 1.355225 4.064711 3.683678 3.645311 32 H 8.055230 6.902105 6.646288 4.771613 3.124542 33 H 6.773001 3.363664 4.866930 4.242427 2.133715 34 H 4.137102 4.783508 5.734888 0.973610 3.220979 35 H 2.847011 2.274181 6.228886 3.356793 4.117597 36 H 2.454658 7.224212 10.620504 6.052892 6.858161 37 H 4.432943 8.679508 11.347486 6.562164 7.241085 38 H 6.778571 10.754664 12.658075 7.960298 8.731875 39 H 7.115233 9.727578 9.768471 5.788726 7.436593 40 H 4.914433 7.362394 7.999869 3.634358 5.621204 41 H 6.572380 4.511610 2.587766 2.245264 3.715952 42 H 8.874962 4.501431 2.594890 5.985305 6.036765 43 H 7.357879 2.554766 4.505993 5.763641 5.389071 44 H 4.133538 2.332067 6.139453 3.359861 2.075979 45 H 3.537307 3.865446 6.737782 2.713003 2.044068 46 H 4.210333 4.653601 5.518540 2.610555 5.164450 47 H 3.469069 4.387701 6.610569 3.935656 5.954226 48 H 4.613156 3.478476 4.914664 3.343568 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460425 6.420480 0.000000 9 N 9.116840 11.207277 7.625275 0.000000 10 C 1.319937 1.359457 5.744951 9.896370 0.000000 11 C 2.203772 1.320711 5.643266 11.272391 2.087476 12 C 2.435968 3.601448 3.344768 9.964509 3.472921 13 C 3.302847 4.373184 2.957473 9.972352 4.272889 14 C 4.627975 5.867192 2.474984 10.038553 5.724104 15 C 5.746776 6.875631 3.182863 10.375938 6.758262 16 C 4.746876 6.430666 1.302565 8.885689 6.005737 17 C 6.066925 8.062189 2.305054 7.760441 7.385214 18 C 5.264143 7.371743 1.379584 6.862647 6.569651 19 C 8.192952 10.340557 6.483002 1.159675 9.058054 20 C 5.627544 7.855886 2.463288 5.387986 6.854599 21 C 6.510519 8.763989 3.726258 4.831168 7.699732 22 C 7.218863 9.473949 4.871043 3.508476 8.300566 23 C 7.146119 9.356979 5.080081 2.595374 8.131525 24 C 6.348308 8.508549 4.247550 3.510072 7.330889 25 C 5.538141 7.718935 2.868355 4.832885 6.652053 26 C 4.004142 4.280319 4.423047 11.315667 4.599579 27 C 4.347252 4.330538 5.191420 11.492869 4.675804 28 C 5.411822 4.865347 6.542583 12.808403 5.491967 29 C 6.105358 5.330979 7.211512 13.891266 6.172513 30 C 5.867008 5.286365 6.683486 13.754270 6.114741 31 C 4.884766 4.780480 5.352267 12.531459 5.377458 32 H 2.098957 2.151017 6.376318 9.609613 1.080719 33 H 3.231882 2.148043 6.120378 12.211256 3.147165 34 H 3.247001 4.988305 1.938006 8.134161 4.363490 35 H 5.105915 6.106393 3.316771 10.932310 6.143112 36 H 6.937427 8.959981 3.347607 7.717576 8.244929 37 H 6.874020 9.084640 4.065376 5.634828 8.089819 38 H 8.036606 10.276386 5.828173 3.489841 9.088445 39 H 6.612096 8.655756 4.887879 3.492757 7.471068 40 H 5.152329 7.215961 2.524626 5.646795 6.236261 41 H 4.136838 4.399909 4.942386 10.693298 4.476140 42 H 7.042124 6.038788 8.286360 14.894312 6.981629 43 H 6.665441 5.967875 7.441370 14.662555 6.889474 44 H 3.260248 3.972108 4.039197 10.878979 4.124441 45 H 2.515575 4.194343 2.734767 9.116671 3.750676 46 H 5.640310 6.899345 3.003179 9.652941 6.634639 47 H 6.653144 7.873729 3.486211 10.574196 7.728614 48 H 6.077391 6.861587 4.185595 11.333118 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342392 1.553596 0.000000 14 C 4.761209 2.549914 1.563998 0.000000 15 C 5.837071 3.921436 2.559831 1.535487 0.000000 16 C 5.440852 2.967375 2.521406 1.506383 2.487598 17 C 7.217639 4.773389 4.810862 3.917142 4.684917 18 C 6.661515 4.353950 4.257714 3.669282 4.360469 19 C 10.318071 8.893392 8.893355 8.911164 9.277917 20 C 7.362448 5.317648 5.263310 4.931990 5.495743 21 C 8.331499 6.337359 6.493738 6.138071 6.787779 22 C 9.200980 7.409556 7.556358 7.334692 7.902982 23 C 9.203171 7.604106 7.591224 7.529402 7.943159 24 C 8.334739 6.780014 6.573023 6.590070 6.879393 25 C 7.371490 5.594188 5.324918 5.230489 5.568380 26 C 3.217766 2.512153 1.526223 2.538037 3.004373 27 C 3.596499 3.566537 2.532744 3.629373 3.683190 28 C 4.231203 4.701414 3.806291 4.779437 4.687004 29 C 4.541352 5.063005 4.350545 5.133881 5.128780 30 C 4.241770 4.382730 3.848984 4.427806 4.661921 31 C 3.585057 3.107792 2.563064 3.125053 3.627301 32 H 3.130873 4.459241 5.201470 6.632949 7.612557 33 H 1.080514 2.856850 3.532151 4.814540 5.835186 34 H 4.351492 2.648781 1.924642 2.495959 3.085109 35 H 4.879902 2.752053 2.166736 1.092269 2.154949 36 H 8.142241 5.731516 5.869894 4.953885 5.684891 37 H 8.570751 6.485537 6.781910 6.303523 7.067798 38 H 10.029304 8.262007 8.512842 8.264402 8.883794 39 H 8.587082 7.243754 6.918237 7.065649 7.216592 40 H 6.837604 5.127983 4.621393 4.608455 4.789214 41 H 3.895150 3.805314 2.724309 3.871257 3.833684 42 H 5.364980 6.107481 5.433379 6.185745 6.097067 43 H 4.901091 5.065825 4.698199 5.102202 5.375213 44 H 2.739446 1.090525 2.189891 2.811046 4.229415 45 H 3.310249 1.090397 2.180598 2.759726 4.196317 46 H 6.014016 4.218069 2.779563 2.168798 1.091946 47 H 6.795745 4.716549 3.511109 2.172219 1.092441 48 H 5.800300 4.242883 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735581 6.614201 5.702976 0.000000 20 C 3.596481 2.537591 1.474751 4.228311 0.000000 21 C 4.717083 3.035108 2.503616 3.719897 1.400048 22 C 5.973009 4.411851 3.775558 2.453673 2.420809 23 C 6.316785 5.203123 4.267286 1.435699 2.792613 24 C 5.538077 4.939011 3.764648 2.454369 2.420719 25 C 4.155344 3.756390 2.486703 3.720907 1.399619 26 C 3.866602 6.243159 5.750363 10.265578 6.752705 27 C 4.883009 7.242766 6.558777 10.508379 7.369657 28 C 6.138792 8.536359 7.912793 11.845062 8.751334 29 C 6.585601 8.990811 8.553177 12.888431 9.542917 30 C 5.873505 8.211963 7.955600 12.700143 9.081656 31 C 4.526807 6.845976 6.597999 11.456113 7.748363 32 H 6.799665 7.999936 7.096315 8.866465 7.171596 33 H 5.699173 7.612346 7.191516 11.226135 8.044356 34 H 2.462900 4.205593 3.185715 7.077226 3.780442 35 H 2.119921 4.266234 4.328773 9.791498 5.699080 36 H 3.490189 1.079738 2.208319 6.610872 2.939439 37 H 4.822916 2.753817 2.728975 4.585128 2.160759 38 H 6.860111 5.077914 4.649082 2.674431 3.403838 39 H 6.179634 5.875503 4.633398 2.675656 3.403791 40 H 3.777271 4.022343 2.685851 4.594616 2.150443 41 H 4.905374 7.146766 6.288546 9.751888 6.912509 42 H 7.650966 10.058716 9.631163 13.907533 10.615005 43 H 6.516478 8.769534 8.653840 13.590460 9.854890 44 H 3.359444 5.097855 4.953218 9.791440 6.061234 45 H 2.575751 3.926620 3.505842 8.032476 4.421597 46 H 2.771997 4.808299 4.204388 8.592000 5.104586 47 H 2.697887 4.501965 4.416679 9.466666 5.610899 48 H 3.440269 5.717017 5.413294 10.251252 6.539406 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398938 0.000000 25 C 2.413840 2.788734 2.407918 1.386167 0.000000 26 C 8.008377 9.045999 9.003602 7.910624 6.707485 27 C 8.683875 9.587472 9.346249 8.140955 7.064472 28 C 10.067093 10.970999 10.707357 9.482121 8.429798 29 C 10.820961 11.824532 11.687964 10.518363 9.384625 30 C 10.294402 11.398302 11.424167 10.348648 9.125597 31 C 8.937421 10.065561 10.151206 9.126045 7.870803 32 H 7.926497 8.358634 8.084701 7.338339 6.851643 33 H 9.043226 9.999678 10.059138 9.171688 8.125472 34 H 5.098528 5.984127 5.823887 4.714513 3.533802 35 H 6.793265 8.061606 8.386624 7.535237 6.162731 36 H 2.942355 4.261481 5.271875 5.280247 4.280315 37 H 1.084486 2.133638 3.385883 3.872653 3.401376 38 H 2.147262 1.083897 2.156819 3.407378 3.872602 39 H 3.872391 3.407506 2.156283 1.083985 2.147816 40 H 3.395017 3.872289 3.391184 2.142869 1.083571 41 H 8.245496 9.034192 8.660987 7.402978 6.428273 42 H 11.899086 12.891580 12.727154 11.537994 10.426078 43 H 11.020422 12.176483 12.285878 11.256866 10.001131 44 H 6.998459 8.151098 8.472200 7.719675 6.495183 45 H 5.339950 6.428676 6.725832 6.025019 4.851098 46 H 6.463414 7.450207 7.320514 6.160259 4.928964 47 H 6.816543 7.973407 8.115831 7.142620 5.826672 48 H 7.844932 8.947026 8.939323 7.825667 6.543520 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381186 1.390392 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571958 5.508199 6.292240 7.062059 7.112944 33 H 3.039474 3.519107 3.894114 3.886031 3.446272 34 H 3.197162 3.608524 4.993066 5.876730 5.635444 35 H 2.757146 4.038893 4.997513 5.053971 4.097899 36 H 7.296653 8.317842 9.606325 10.030236 9.206807 37 H 8.305378 9.121423 10.490011 11.129296 10.478452 38 H 10.017187 10.603385 11.987695 12.810998 12.339052 39 H 8.138866 8.185034 9.473528 10.602751 10.574499 40 H 5.903046 6.145373 7.489158 8.493091 8.325121 41 H 2.145680 1.081631 2.146285 3.402937 3.867573 42 H 3.907720 3.404379 2.147170 1.083163 2.162535 43 H 3.409881 3.868969 3.377844 2.162526 1.083423 44 H 2.748615 3.987497 4.922284 4.980849 4.053190 45 H 3.461188 4.469664 5.690336 6.120466 5.429148 46 H 3.332319 3.678798 4.772514 5.478584 5.250851 47 H 4.011280 4.743883 5.668803 5.992885 5.429110 48 H 2.669409 3.205967 3.958313 4.274001 3.879763 31 32 33 34 35 31 C 0.000000 32 H 6.416037 0.000000 33 H 2.987637 4.161772 0.000000 34 H 4.435531 4.999088 4.917517 0.000000 35 H 2.822264 7.126011 4.727860 3.497594 0.000000 36 H 7.843299 8.811945 8.542814 5.245360 5.211416 37 H 9.099608 8.383468 9.217226 5.628672 6.805508 38 H 10.991830 9.103766 10.832837 7.004689 8.928706 39 H 9.428010 7.388006 9.449275 5.000109 8.073199 40 H 7.128097 6.501676 7.550380 2.758950 5.623680 41 H 3.366856 5.164002 4.095612 3.167668 4.521600 42 H 3.386798 7.822868 4.648166 6.929942 6.061520 43 H 2.135388 7.906546 3.970784 6.557122 4.570433 44 H 2.817162 5.159667 2.705655 3.630498 2.567498 45 H 4.112119 4.598779 3.800779 2.535789 3.068483 46 H 4.260292 7.381421 6.168720 2.655970 3.061227 47 H 4.435396 8.581600 6.759709 3.899537 2.514252 48 H 3.079938 7.835949 5.637746 3.749932 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336692 0.000000 38 H 4.727125 2.458306 0.000000 39 H 6.290735 4.956590 4.301986 0.000000 40 H 4.746276 4.297257 4.956164 2.472957 0.000000 41 H 8.222495 8.794634 10.072403 7.344517 5.464470 42 H 11.094225 12.212391 13.882498 11.581765 9.514908 43 H 9.715155 11.120602 13.085362 11.535262 9.242360 44 H 5.988195 7.000914 8.947536 8.244517 6.076685 45 H 4.832407 5.444017 7.240879 6.600313 4.559960 46 H 5.819316 6.901123 8.477551 6.381374 4.040951 47 H 5.394065 7.007700 8.907861 7.553456 5.155263 48 H 6.714877 8.126436 9.937839 8.087038 5.700789 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950575 2.519444 0.000000 44 H 4.469918 5.977629 4.533258 0.000000 45 H 4.538877 7.175545 6.084901 1.772509 0.000000 46 H 3.518071 6.438948 6.085586 4.762008 4.407697 47 H 4.912396 6.912913 6.010030 4.911730 4.850898 48 H 3.563330 5.175700 4.578578 4.426070 4.754456 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408553010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4984017527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000467 0.000001131 0.000000655 2 9 -0.000000089 0.000001737 0.000001600 3 9 -0.000001708 0.000000396 0.000000090 4 8 -0.000000442 0.000000959 -0.000001902 5 7 0.000000827 -0.000002039 0.000001768 6 7 0.000000777 -0.000000766 -0.000000282 7 7 0.000002284 -0.000001123 0.000000359 8 7 -0.000000955 0.000000218 -0.000000076 9 7 -0.000001958 -0.000001799 -0.000003408 10 6 0.000001026 -0.000001060 -0.000001027 11 6 0.000002299 0.000000734 0.000000106 12 6 0.000000252 0.000000290 0.000000567 13 6 0.000001030 -0.000000391 0.000000001 14 6 0.000000234 0.000001919 0.000000400 15 6 -0.000001565 0.000001072 0.000000269 16 6 -0.000000717 0.000000209 0.000000933 17 6 -0.000000228 0.000000440 0.000000905 18 6 -0.000000173 0.000000789 -0.000000638 19 6 0.000001984 -0.000003601 0.000000771 20 6 0.000000151 -0.000000561 -0.000000758 21 6 0.000000204 -0.000000525 0.000000252 22 6 0.000000723 -0.000001752 -0.000000619 23 6 -0.000000553 -0.000001637 -0.000001916 24 6 -0.000000803 -0.000001410 -0.000000402 25 6 -0.000000405 -0.000001177 -0.000001083 26 6 0.000000359 -0.000000047 0.000000240 27 6 -0.000000995 0.000000373 0.000000320 28 6 -0.000000086 0.000000409 -0.000000597 29 6 -0.000000176 0.000000795 0.000000204 30 6 -0.000000312 0.000001424 0.000000860 31 6 0.000000067 0.000001256 0.000000262 32 1 0.000001464 -0.000001766 -0.000000443 33 1 0.000001125 0.000000348 0.000000356 34 1 -0.000000622 -0.000000675 0.000000643 35 1 -0.000000319 0.000001620 0.000000557 36 1 0.000000403 0.000000806 0.000000461 37 1 0.000000310 -0.000000147 0.000000022 38 1 0.000000681 -0.000001509 -0.000000555 39 1 -0.000000759 -0.000002005 -0.000001375 40 1 -0.000000828 -0.000000723 -0.000000875 41 1 -0.000000685 -0.000000216 -0.000000154 42 1 -0.000000568 0.000001150 0.000000513 43 1 -0.000000066 0.000001884 0.000001109 44 1 0.000001297 0.000000694 0.000000917 45 1 0.000001029 0.000000451 0.000000494 46 1 -0.000001218 0.000000802 -0.000000092 47 1 -0.000001417 0.000001560 0.000000285 48 1 -0.000001349 0.000001465 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001058 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 0.000002636 RMS 0.000000318 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= 1.97D-10 DEPred=-8.57D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00239 0.00394 0.00478 0.00545 0.00762 Eigenvalues --- 0.00886 0.00975 0.01131 0.01469 0.01559 Eigenvalues --- 0.01720 0.01804 0.01875 0.01934 0.02003 Eigenvalues --- 0.02012 0.02073 0.02128 0.02164 0.02168 Eigenvalues --- 0.02215 0.02229 0.02256 0.02321 0.02362 Eigenvalues --- 0.02423 0.02520 0.02536 0.02694 0.02986 Eigenvalues --- 0.03135 0.03644 0.04135 0.04395 0.04852 Eigenvalues --- 0.04968 0.05145 0.05406 0.05471 0.05602 Eigenvalues --- 0.05874 0.05967 0.06895 0.07034 0.07298 Eigenvalues --- 0.07459 0.08075 0.08748 0.09622 0.11242 Eigenvalues --- 0.12240 0.13019 0.14021 0.14281 0.14554 Eigenvalues --- 0.14804 0.14917 0.15152 0.15398 0.15562 Eigenvalues --- 0.15808 0.15859 0.15919 0.16060 0.16491 Eigenvalues --- 0.17221 0.17557 0.19260 0.19930 0.20328 Eigenvalues --- 0.21162 0.21269 0.21647 0.21917 0.22368 Eigenvalues --- 0.22497 0.23266 0.23542 0.23738 0.24174 Eigenvalues --- 0.24389 0.24817 0.25014 0.26415 0.27065 Eigenvalues --- 0.27846 0.29177 0.29766 0.30048 0.31175 Eigenvalues --- 0.32074 0.33532 0.33684 0.33794 0.34081 Eigenvalues --- 0.34357 0.34450 0.34711 0.35034 0.35182 Eigenvalues --- 0.35390 0.35451 0.35609 0.35740 0.35800 Eigenvalues --- 0.35919 0.36067 0.36380 0.36581 0.37027 Eigenvalues --- 0.37463 0.38104 0.38348 0.38826 0.41016 Eigenvalues --- 0.41459 0.41679 0.42742 0.43514 0.44656 Eigenvalues --- 0.44960 0.45532 0.46118 0.46421 0.46896 Eigenvalues --- 0.47825 0.48621 0.48928 0.50027 0.50567 Eigenvalues --- 0.51378 0.52128 0.53174 0.54279 0.58627 Eigenvalues --- 0.60961 0.66849 1.26120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-4.22915880D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26412 0.20463 0.01137 0.00960 0.51028 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 -0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.697207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926212 6.673679 2 9 0 -2.014812 10.809395 2.836383 3 9 0 2.403527 9.481192 -0.007335 4 8 0 1.073328 8.394725 4.462039 5 7 0 1.118741 11.163826 5.087792 6 7 0 2.143267 10.900657 5.930109 7 7 0 2.713885 12.533243 4.472628 8 7 0 -0.509836 7.358278 6.485079 9 7 0 3.787391 4.284655 11.983403 10 6 0 3.070939 11.746358 5.522127 11 6 0 1.479623 12.132319 4.227407 12 6 0 -0.105577 10.394848 5.142208 13 6 0 -0.065286 9.168640 4.189080 14 6 0 -1.364271 8.316389 4.369067 15 6 0 -1.369618 7.100459 3.431407 16 6 0 -1.497269 7.857334 5.797623 17 6 0 -2.208363 7.236604 8.038616 18 6 0 -0.889755 7.008696 7.764417 19 6 0 2.997203 4.747634 11.271998 20 6 0 0.110845 6.432124 8.681619 21 6 0 -0.107492 6.402868 10.064229 22 6 0 0.833214 5.848443 10.917199 23 6 0 2.017874 5.319992 10.391910 24 6 0 2.251850 5.352250 9.013055 25 6 0 1.301857 5.905480 8.168715 26 6 0 0.057835 9.654018 2.747344 27 6 0 1.183253 9.330993 1.991451 28 6 0 1.306123 9.807502 0.696383 29 6 0 0.343028 10.607143 0.103591 30 6 0 -0.785381 10.935837 0.846454 31 6 0 -0.906438 10.458303 2.140049 32 1 0 4.037472 11.801977 6.002411 33 1 0 0.820398 12.509020 3.458622 34 1 0 0.916336 7.957439 5.317641 35 1 0 -2.220428 8.952059 4.132483 36 1 0 -2.756613 7.023020 8.943953 37 1 0 -1.010545 6.831360 10.484943 38 1 0 0.658928 5.831154 11.986853 39 1 0 3.171068 4.943638 8.609200 40 1 0 1.477161 5.927220 7.099640 41 1 0 1.959013 8.713455 2.423618 42 1 0 0.474316 10.962676 -0.911103 43 1 0 -1.570774 11.558135 0.434497 44 1 0 -0.944890 11.045762 4.895008 45 1 0 -0.214841 10.059228 6.173899 46 1 0 -0.487715 6.482558 3.612501 47 1 0 -2.263840 6.495561 3.598416 48 1 0 -1.361998 7.422331 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898231 0.000000 3 F 8.727351 5.419646 0.000000 4 O 4.651723 4.243819 4.788021 0.000000 5 N 5.467738 3.874741 5.517449 2.839287 0.000000 6 N 5.980984 5.183540 6.110307 3.095108 1.352187 7 N 7.656865 5.292403 5.429678 4.451839 2.190482 8 N 2.553376 5.242913 7.426027 2.770075 4.368852 9 N 9.349628 12.645386 13.141418 8.990536 10.099215 10 C 7.258097 5.827176 6.012601 4.043227 2.083043 11 C 6.608468 3.986997 5.080857 3.766927 1.344796 12 C 4.095309 3.022227 5.800704 2.419285 1.446805 13 C 4.035229 2.884877 4.878793 1.403529 2.488045 14 C 2.848383 2.997899 5.891176 2.440629 3.845752 15 C 3.718418 3.811369 5.632891 2.950477 5.044452 16 C 1.733991 4.213248 7.179878 2.946276 4.275542 17 C 1.718385 6.313915 9.541751 4.990254 5.932963 18 C 2.539957 6.324285 8.795400 4.084173 5.335118 19 C 8.192655 11.533640 12.246729 7.961037 9.107170 20 C 3.986522 7.605636 9.489527 4.752160 6.026645 21 C 4.705033 8.677390 10.826712 6.061877 6.995376 22 C 6.079275 9.900601 11.619303 6.943363 7.894100 23 C 6.761465 10.172614 11.207524 6.746074 7.943079 24 C 6.292609 9.280954 9.921623 5.599760 7.103945 25 C 4.975592 7.967587 8.991506 4.470796 6.097198 26 C 5.263411 2.374592 3.622208 2.357377 2.980392 27 C 6.428857 3.623147 2.346651 2.644332 3.598717 28 C 7.598816 4.075782 1.343872 4.028685 4.599913 29 C 7.840695 3.615033 2.350686 4.942085 5.074829 30 C 6.919826 2.342500 3.607504 4.794217 4.654741 31 C 5.596004 1.355226 4.064710 3.683677 3.645313 32 H 8.055245 6.902108 6.646267 4.771610 3.124541 33 H 6.773022 3.363676 4.866919 4.242434 2.133717 34 H 4.137106 4.783505 5.734887 0.973612 3.220980 35 H 2.847018 2.274170 6.228886 3.356793 4.117594 36 H 2.454659 7.224217 10.620509 6.052898 6.858179 37 H 4.432942 8.679504 11.347484 6.562164 7.241088 38 H 6.778573 10.754667 12.658077 7.960304 8.731887 39 H 7.115235 9.727583 9.768479 5.788735 7.436605 40 H 4.914434 7.362396 7.999873 3.634364 5.621213 41 H 6.572385 4.511610 2.587768 2.245259 3.715938 42 H 8.874967 4.501433 2.594888 5.985302 6.036761 43 H 7.357881 2.554768 4.505993 5.763640 5.389075 44 H 4.133559 2.332068 6.139441 3.359861 2.075977 45 H 3.537326 3.865444 6.737776 2.713008 2.044066 46 H 4.210329 4.653589 5.518541 2.610546 5.164441 47 H 3.469058 4.387696 6.610578 3.935653 5.954225 48 H 4.613150 3.478467 4.914676 3.343569 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460426 6.420482 0.000000 9 N 9.116853 11.207291 7.625281 0.000000 10 C 1.319937 1.359456 5.744952 9.896384 0.000000 11 C 2.203772 1.320711 5.643270 11.272405 2.087475 12 C 2.435966 3.601449 3.344769 9.964518 3.472920 13 C 3.302843 4.373185 2.957472 9.972357 4.272886 14 C 4.627971 5.867191 2.474983 10.038557 5.724100 15 C 5.746772 6.875630 3.182861 10.375940 6.758257 16 C 4.746880 6.430673 1.302565 8.885693 6.005741 17 C 6.066941 8.062206 2.305054 7.760439 7.385230 18 C 5.264150 7.371751 1.379584 6.862648 6.569658 19 C 8.192966 10.340571 6.483008 1.159674 9.058069 20 C 5.627551 7.855894 2.463290 5.387986 6.854606 21 C 6.510528 8.763998 3.726259 4.831167 7.699740 22 C 7.218877 9.473963 4.871045 3.508473 8.300580 23 C 7.146133 9.356993 5.080085 2.595374 8.131538 24 C 6.348320 8.508561 4.247555 3.510073 7.330901 25 C 5.538152 7.718946 2.868360 4.832887 6.652063 26 C 4.004139 4.280320 4.423046 11.315673 4.599576 27 C 4.347241 4.330529 5.191420 11.492876 4.675791 28 C 5.411810 4.865335 6.542584 12.808410 5.491953 29 C 6.105352 5.330976 7.211511 13.891272 6.172507 30 C 5.867007 5.286370 6.683483 13.754277 6.114742 31 C 4.884766 4.780486 5.352264 12.531465 5.377459 32 H 2.098956 2.151016 6.376319 9.609627 1.080719 33 H 3.231882 2.148043 6.120384 12.211270 3.147164 34 H 3.247000 4.988307 1.938007 8.134168 4.363489 35 H 5.105911 6.106392 3.316770 10.932315 6.143108 36 H 6.937446 8.960003 3.347606 7.717571 8.244949 37 H 6.874025 9.084645 4.065374 5.634828 8.089824 38 H 8.036620 10.276400 5.828176 3.489835 9.088460 39 H 6.612109 8.655769 4.887887 3.492759 7.471081 40 H 5.152337 7.215970 2.524633 5.646798 6.236269 41 H 4.136820 4.399892 4.942386 10.693303 4.476119 42 H 7.042118 6.038784 8.286358 14.894318 6.981623 43 H 6.665444 5.967885 7.441366 14.662561 6.889478 44 H 3.260246 3.972108 4.039199 10.878989 4.124439 45 H 2.515574 4.194343 2.734773 9.116682 3.750676 46 H 5.640299 6.899337 3.003178 9.652944 6.634628 47 H 6.653139 7.873728 3.486206 10.574191 7.728610 48 H 6.077388 6.861587 4.185594 11.333123 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342395 1.553597 0.000000 14 C 4.761209 2.549911 1.563998 0.000000 15 C 5.837072 3.921434 2.559829 1.535488 0.000000 16 C 5.440860 2.967381 2.521410 1.506384 2.487596 17 C 7.217657 4.773404 4.810869 3.917144 4.684912 18 C 6.661524 4.353957 4.257715 3.669282 4.360466 19 C 10.318086 8.893402 8.893361 8.911169 9.277919 20 C 7.362457 5.317654 5.263311 4.931990 5.495741 21 C 8.331508 6.337365 6.493739 6.138072 6.787777 22 C 9.200993 7.409565 7.556362 7.334694 7.902981 23 C 9.203185 7.604116 7.591228 7.529405 7.943158 24 C 8.334752 6.780023 6.573027 6.590074 6.879394 25 C 7.371502 5.594197 5.324922 5.230493 5.568379 26 C 3.217769 2.512152 1.526222 2.538035 3.004369 27 C 3.596492 3.566531 2.532742 3.629374 3.683193 28 C 4.231194 4.701408 3.806290 4.779438 4.687007 29 C 4.541350 5.063001 4.350544 5.133879 5.128777 30 C 4.241775 4.382729 3.848984 4.427801 4.661915 31 C 3.585063 3.107791 2.563064 3.125049 3.627294 32 H 3.130872 4.459240 5.201467 6.632945 7.612553 33 H 1.080514 2.856854 3.532158 4.814544 5.835190 34 H 4.351497 2.648782 1.924640 2.495958 3.085106 35 H 4.879901 2.752050 2.166736 1.092269 2.154950 36 H 8.142262 5.731534 5.869901 4.953888 5.684885 37 H 8.570756 6.485540 6.781908 6.303521 7.067794 38 H 10.029318 8.262017 8.512846 8.264405 8.883793 39 H 8.587097 7.243764 6.918243 7.065655 7.216595 40 H 6.837615 5.127992 4.621397 4.608459 4.789215 41 H 3.895137 3.805305 2.724305 3.871260 3.833690 42 H 5.364977 6.107477 5.433378 6.185744 6.097065 43 H 4.901099 5.065826 4.698200 5.102196 5.375204 44 H 2.739445 1.090524 2.189891 2.811044 4.229414 45 H 3.310249 1.090397 2.180600 2.759727 4.196318 46 H 6.014010 4.218062 2.779555 2.168797 1.091947 47 H 6.795747 4.716549 3.511108 2.172221 1.092441 48 H 5.800301 4.242881 2.824218 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735586 6.614200 5.702979 0.000000 20 C 3.596483 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035108 2.503617 3.719898 1.400049 22 C 5.973011 4.411851 3.775559 2.453672 2.420810 23 C 6.316788 5.203121 4.267288 1.435700 2.792614 24 C 5.538081 4.939010 3.764650 2.454371 2.420719 25 C 4.155348 3.756389 2.486705 3.720910 1.399619 26 C 3.866604 6.243164 5.750363 10.265585 6.752706 27 C 4.883013 7.242770 6.558777 10.508385 7.369657 28 C 6.138795 8.536364 7.912793 11.845069 8.751335 29 C 6.585601 8.990815 8.553177 12.888438 9.542917 30 C 5.873503 8.211967 7.955599 12.700149 9.081656 31 C 4.526806 6.845980 6.597999 11.456119 7.748363 32 H 6.799669 7.999951 7.096321 8.866480 7.171602 33 H 5.699182 7.612364 7.191526 11.226150 8.044366 34 H 2.462903 4.205597 3.185716 7.077233 3.780443 35 H 2.119923 4.266240 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822913 2.753817 2.728974 4.585129 2.160760 38 H 6.860113 5.077915 4.649085 2.674427 3.403840 39 H 6.179640 5.875503 4.633400 2.675658 3.403792 40 H 3.777277 4.022343 2.685853 4.594619 2.150443 41 H 4.905378 7.146769 6.288546 9.751893 6.912508 42 H 7.650967 10.058719 9.631162 13.907540 10.615004 43 H 6.516476 8.769537 8.653838 13.590467 9.854890 44 H 3.359451 5.097874 4.953226 9.791452 6.061242 45 H 2.575760 3.926640 3.505852 8.032489 4.421607 46 H 2.771997 4.808296 4.204386 8.592003 5.104584 47 H 2.697882 4.501954 4.416670 9.466662 5.610892 48 H 3.440267 5.717013 5.413291 10.251257 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008378 9.046002 9.003606 7.910629 6.707488 27 C 8.683875 9.587475 9.346252 8.140960 7.064475 28 C 10.067094 10.971002 10.707361 9.482126 8.429801 29 C 10.820961 11.824536 11.687967 10.518367 9.384627 30 C 10.294403 11.398305 11.424171 10.348652 9.125600 31 C 8.937421 10.065564 10.151210 9.126050 7.870806 32 H 7.926504 8.358647 8.084714 7.338351 6.851653 33 H 9.043235 9.999691 10.059152 9.171703 8.125486 34 H 5.098530 5.984131 5.823892 4.714519 3.533806 35 H 6.793268 8.061609 8.386629 7.535242 6.162735 36 H 2.942354 4.261478 5.271870 5.280242 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245495 9.034193 8.660989 7.402981 6.428275 42 H 11.899086 12.891583 12.727158 11.537998 10.426080 43 H 11.020423 12.176486 12.285882 11.256870 10.001133 44 H 6.998467 8.151109 8.472210 7.719685 6.495193 45 H 5.339958 6.428688 6.725845 6.025032 4.851112 46 H 6.463414 7.450207 7.320514 6.160260 4.928963 47 H 6.816536 7.973399 8.115823 7.142614 5.826665 48 H 7.844931 8.947026 8.939325 7.825670 6.543521 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571956 5.508188 6.292228 7.062055 7.112947 33 H 3.039482 3.519106 3.894110 3.886033 3.446281 34 H 3.197160 3.608523 4.993065 5.876728 5.635443 35 H 2.757143 4.038892 4.997512 5.053967 4.097892 36 H 7.296659 8.317846 9.606330 10.030240 9.206812 37 H 8.305376 9.121421 10.490009 11.129293 10.478450 38 H 10.017191 10.603388 11.987698 12.811002 12.339056 39 H 8.138873 8.185041 9.473535 10.602758 10.574506 40 H 5.903050 6.145377 7.489162 8.493094 8.325124 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748612 3.987489 4.922276 4.980843 4.053186 45 H 3.461188 4.469660 5.690332 6.120463 5.429147 46 H 3.332308 3.678793 4.772510 5.478575 5.250839 47 H 4.011278 4.743887 5.668808 5.992886 5.429106 48 H 2.669407 3.205974 3.958320 4.274000 3.879756 31 32 33 34 35 31 C 0.000000 32 H 6.416039 0.000000 33 H 2.987647 4.161771 0.000000 34 H 4.435529 4.999087 4.917524 0.000000 35 H 2.822257 7.126007 4.727862 3.497592 0.000000 36 H 7.843305 8.811963 8.542836 5.245363 5.211423 37 H 9.099605 8.383472 9.217231 5.628670 6.805507 38 H 10.991835 9.103780 10.832851 7.004693 8.928710 39 H 9.428017 7.388018 9.449291 5.000117 8.073206 40 H 7.128100 6.501683 7.550393 2.758956 5.623685 41 H 3.366856 5.163983 4.095606 3.167666 4.521601 42 H 3.386798 7.822863 4.648166 6.929941 6.061516 43 H 2.135387 7.906552 3.970796 6.557120 4.570425 44 H 2.817159 5.159664 2.705655 3.630498 2.567495 45 H 4.112118 4.598777 3.800780 2.535794 3.068482 46 H 4.260281 7.381409 6.168717 2.655962 3.061226 47 H 4.435392 8.581595 6.759715 3.899531 2.514258 48 H 3.079931 7.835947 5.637751 3.749932 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336694 0.000000 38 H 4.727125 2.458309 0.000000 39 H 6.290731 4.956591 4.301984 0.000000 40 H 4.746273 4.297258 4.956165 2.472958 0.000000 41 H 8.222498 8.794630 10.072404 7.344523 5.464474 42 H 11.094229 12.212389 13.882501 11.581772 9.514910 43 H 9.715160 11.120599 13.085366 11.535268 9.242362 44 H 5.988217 7.000919 8.947549 8.244528 6.076694 45 H 4.832428 5.444022 7.240891 6.600328 4.559973 46 H 5.819311 6.901121 8.477552 6.381377 4.040951 47 H 5.394052 7.007693 8.907855 7.553452 5.155256 48 H 6.714872 8.126433 9.937840 8.087044 5.700792 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519445 0.000000 44 H 4.469908 5.977622 4.533257 0.000000 45 H 4.538871 7.175542 6.084901 1.772508 0.000000 46 H 3.518071 6.438939 6.085573 4.762002 4.407696 47 H 4.912402 6.912914 6.010024 4.911732 4.850900 48 H 3.563342 5.175699 4.578567 4.426068 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5403616286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4979080904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000081 0.000001428 0.000000851 2 9 0.000000269 0.000001654 0.000001089 3 9 -0.000000955 0.000000028 -0.000000441 4 8 -0.000000417 -0.000000145 -0.000000108 5 7 0.000001207 -0.000000127 0.000000189 6 7 0.000001441 -0.000000928 -0.000000001 7 7 0.000001509 -0.000001036 0.000000103 8 7 -0.000000199 0.000000188 0.000000153 9 7 -0.000000050 -0.000002907 -0.000001683 10 6 0.000001614 -0.000001213 0.000000107 11 6 0.000001389 -0.000000446 0.000000427 12 6 0.000000749 0.000000479 0.000000503 13 6 -0.000000227 0.000000613 0.000000104 14 6 -0.000000499 0.000000601 0.000000399 15 6 -0.000000997 0.000001317 0.000000238 16 6 -0.000000109 0.000000673 0.000000278 17 6 0.000000162 0.000000775 0.000000475 18 6 -0.000000059 0.000000087 -0.000000184 19 6 -0.000000398 -0.000002370 -0.000001760 20 6 -0.000000139 -0.000000544 -0.000000160 21 6 0.000000256 -0.000000845 -0.000000441 22 6 0.000000312 -0.000001069 -0.000000684 23 6 -0.000000145 -0.000001758 -0.000000894 24 6 -0.000000428 -0.000001788 -0.000001077 25 6 -0.000000592 -0.000000722 -0.000000621 26 6 -0.000000374 0.000000844 0.000000422 27 6 -0.000000484 0.000000280 -0.000000176 28 6 -0.000000815 0.000000505 -0.000000033 29 6 -0.000000594 0.000001112 0.000000597 30 6 -0.000000027 0.000001376 0.000000671 31 6 0.000000167 0.000000946 0.000000646 32 1 0.000001656 -0.000001915 -0.000000495 33 1 0.000001316 0.000000069 0.000000588 34 1 -0.000000172 -0.000000278 -0.000000291 35 1 -0.000000220 0.000001476 0.000000752 36 1 0.000000219 0.000000815 0.000000589 37 1 0.000000605 -0.000000354 0.000000005 38 1 0.000000526 -0.000001398 -0.000000693 39 1 -0.000000883 -0.000001906 -0.000001452 40 1 -0.000000801 -0.000000845 -0.000000916 41 1 -0.000000730 -0.000000167 -0.000000447 42 1 -0.000000613 0.000001145 0.000000467 43 1 0.000000112 0.000001849 0.000001120 44 1 0.000000959 0.000000677 0.000000785 45 1 0.000000935 0.000000096 0.000000593 46 1 -0.000001593 0.000000797 -0.000000204 47 1 -0.000001582 0.000001516 0.000000356 48 1 -0.000001380 0.000001414 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000902 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 0.000000356 RMS 0.000000090 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= -1.84D-10 DEPred=-4.70D-11 R= 3.91D+00 Trust test= 3.91D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00214 0.00247 0.00400 0.00473 0.00550 Eigenvalues --- 0.00762 0.00922 0.00988 0.01191 0.01437 Eigenvalues --- 0.01692 0.01726 0.01889 0.01908 0.01992 Eigenvalues --- 0.02007 0.02098 0.02118 0.02146 0.02174 Eigenvalues --- 0.02191 0.02217 0.02251 0.02277 0.02349 Eigenvalues --- 0.02442 0.02545 0.02721 0.02827 0.03052 Eigenvalues --- 0.03191 0.03508 0.03936 0.04177 0.04656 Eigenvalues --- 0.04741 0.05001 0.05109 0.05450 0.05560 Eigenvalues --- 0.05827 0.05960 0.06682 0.07022 0.07246 Eigenvalues --- 0.07363 0.08240 0.08433 0.09566 0.11382 Eigenvalues --- 0.12083 0.13277 0.13826 0.14254 0.14641 Eigenvalues --- 0.14698 0.14881 0.15179 0.15421 0.15706 Eigenvalues --- 0.15800 0.15840 0.15938 0.16057 0.16535 Eigenvalues --- 0.17115 0.17574 0.18985 0.19705 0.20438 Eigenvalues --- 0.20734 0.21062 0.21362 0.22238 0.22298 Eigenvalues --- 0.22744 0.22856 0.23209 0.23824 0.24229 Eigenvalues --- 0.24777 0.24946 0.25736 0.26331 0.27204 Eigenvalues --- 0.28031 0.29237 0.29595 0.30601 0.31205 Eigenvalues --- 0.31974 0.32761 0.33327 0.33723 0.33873 Eigenvalues --- 0.34297 0.34564 0.34785 0.34851 0.35013 Eigenvalues --- 0.35433 0.35484 0.35599 0.35649 0.35798 Eigenvalues --- 0.35896 0.36027 0.36476 0.36758 0.37375 Eigenvalues --- 0.37526 0.38335 0.38790 0.39417 0.40874 Eigenvalues --- 0.41639 0.41781 0.42946 0.44074 0.44694 Eigenvalues --- 0.44900 0.45721 0.46469 0.46753 0.47606 Eigenvalues --- 0.47867 0.48878 0.49299 0.49861 0.50211 Eigenvalues --- 0.52414 0.52992 0.53835 0.55110 0.58146 Eigenvalues --- 0.61778 0.67901 1.28605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-5.65693985D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.90841 0.20507 -0.09860 -0.01055 -0.00433 Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.661398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926231 6.673691 2 9 0 -2.014830 10.809367 2.836358 3 9 0 2.403555 9.481210 -0.007310 4 8 0 1.073322 8.394734 4.462049 5 7 0 1.118722 11.163831 5.087795 6 7 0 2.143236 10.900675 5.930131 7 7 0 2.713878 12.533232 4.472628 8 7 0 -0.509837 7.358277 6.485077 9 7 0 3.787387 4.284613 11.983383 10 6 0 3.070914 11.746368 5.522147 11 6 0 1.479618 12.132306 4.227395 12 6 0 -0.105597 10.394855 5.142205 13 6 0 -0.065296 9.168642 4.189082 14 6 0 -1.364277 8.316386 4.369067 15 6 0 -1.369617 7.100455 3.431408 16 6 0 -1.497271 7.857333 5.797623 17 6 0 -2.208351 7.236629 8.038629 18 6 0 -0.889747 7.008709 7.764419 19 6 0 2.997202 4.747602 11.271980 20 6 0 0.110853 6.432132 8.681619 21 6 0 -0.107469 6.402897 10.064231 22 6 0 0.833236 5.848458 10.917196 23 6 0 2.017878 5.319978 10.391898 24 6 0 2.251841 5.352222 9.013042 25 6 0 1.301849 5.905461 8.168707 26 6 0 0.057832 9.654015 2.747345 27 6 0 1.183261 9.331000 1.991463 28 6 0 1.306141 9.807510 0.696396 29 6 0 0.343046 10.607143 0.103595 30 6 0 -0.785375 10.935826 0.846445 31 6 0 -0.906443 10.458290 2.140038 32 1 0 4.037442 11.801992 6.002441 33 1 0 0.820406 12.508991 3.458591 34 1 0 0.916330 7.957448 5.317650 35 1 0 -2.220436 8.952052 4.132482 36 1 0 -2.756594 7.023057 8.943974 37 1 0 -1.010509 6.831412 10.484949 38 1 0 0.658961 5.831181 11.986851 39 1 0 3.171047 4.943589 8.609180 40 1 0 1.477142 5.927191 7.099629 41 1 0 1.959024 8.713472 2.423639 42 1 0 0.474342 10.962679 -0.911096 43 1 0 -1.570770 11.558116 0.434479 44 1 0 -0.944908 11.045766 4.894991 45 1 0 -0.214871 10.059239 6.173896 46 1 0 -0.487712 6.482559 3.612503 47 1 0 -2.263836 6.495553 3.598417 48 1 0 -1.361997 7.422325 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727354 5.419647 0.000000 4 O 4.651713 4.243819 4.788018 0.000000 5 N 5.467714 3.874759 5.517436 2.839281 0.000000 6 N 5.980951 5.183558 6.110306 3.095113 1.352187 7 N 7.656841 5.292425 5.429639 4.451820 2.190483 8 N 2.553376 5.242917 7.426020 2.770068 4.368849 9 N 9.349627 12.645402 13.141397 8.990535 10.099235 10 C 7.258066 5.827197 6.012587 4.043221 2.083043 11 C 6.608450 3.987018 5.080816 3.766906 1.344797 12 C 4.095289 3.022237 5.800697 2.419286 1.446804 13 C 4.035219 2.884878 4.878793 1.403529 2.488044 14 C 2.848384 2.997895 5.891183 2.440629 3.845750 15 C 3.718430 3.811353 5.632903 2.950479 5.044449 16 C 1.733991 4.213249 7.179879 2.946270 4.275535 17 C 1.718387 6.313915 9.541747 4.990241 5.932937 18 C 2.539957 6.324287 8.795389 4.084159 5.335101 19 C 8.192653 11.533654 12.246708 7.961034 9.107186 20 C 3.986522 7.605642 9.489512 4.752149 6.026636 21 C 4.705035 8.677393 10.826689 6.061859 6.995352 22 C 6.079276 9.900608 11.619277 6.943349 7.894086 23 C 6.761464 10.172625 11.207502 6.746067 7.943085 24 C 6.292607 9.280966 9.921607 5.599761 7.103965 25 C 4.975590 7.967597 8.991495 4.470796 6.097213 26 C 5.263408 2.374592 3.622209 2.357375 2.980392 27 C 6.428856 3.623148 2.346651 2.644329 3.598709 28 C 7.598819 4.075782 1.343872 4.028682 4.599904 29 C 7.840701 3.615034 2.350685 4.942082 5.074823 30 C 6.919831 2.342500 3.607503 4.794214 4.654742 31 C 5.596004 1.355226 4.064710 3.683675 3.645319 32 H 8.055211 6.902128 6.646256 4.771606 3.124540 33 H 6.773011 3.363696 4.866855 4.242405 2.133719 34 H 4.137097 4.783508 5.734883 0.973612 3.220976 35 H 2.847017 2.274166 6.228898 3.356792 4.117591 36 H 2.454662 7.224218 10.620505 6.052884 6.858148 37 H 4.432943 8.679501 11.347456 6.562138 7.241046 38 H 6.778575 10.754674 12.658049 7.960286 8.731867 39 H 7.115232 9.727597 9.768467 5.788744 7.436639 40 H 4.914430 7.362404 7.999867 3.634373 5.621239 41 H 6.572383 4.511610 2.587768 2.245256 3.715924 42 H 8.874974 4.501433 2.594888 5.985299 6.036753 43 H 7.357887 2.554767 4.505993 5.763638 5.389079 44 H 4.133550 2.332077 6.139429 3.359861 2.075977 45 H 3.537297 3.865450 6.737772 2.713013 2.044066 46 H 4.210341 4.653575 5.518548 2.610549 5.164438 47 H 3.469078 4.387680 6.610594 3.935654 5.954222 48 H 4.613162 3.478446 4.914695 3.343573 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460420 6.420471 0.000000 9 N 9.116873 11.207301 7.625282 0.000000 10 C 1.319937 1.359456 5.744942 9.896398 0.000000 11 C 2.203772 1.320711 5.643262 11.272419 2.087475 12 C 2.435967 3.601449 3.344775 9.964542 3.472920 13 C 3.302848 4.373176 2.957470 9.972364 4.272885 14 C 4.627972 5.867186 2.474982 10.038558 5.724098 15 C 5.746775 6.875619 3.182858 10.375930 6.758255 16 C 4.746871 6.430663 1.302565 8.885694 6.005731 17 C 6.066903 8.062177 2.305054 7.760436 7.385193 18 C 5.264124 7.371727 1.379582 6.862648 6.569630 19 C 8.192980 10.340576 6.483008 1.159675 9.058077 20 C 5.627535 7.855874 2.463290 5.387986 6.854585 21 C 6.510489 8.763962 3.726258 4.831167 7.699697 22 C 7.218852 9.473937 4.871045 3.508472 8.300548 23 C 7.146136 9.356987 5.080084 2.595375 8.131534 24 C 6.348344 8.508569 4.247556 3.510074 7.330916 25 C 5.538170 7.718949 2.868360 4.832888 6.652073 26 C 4.004148 4.280312 4.423042 11.315673 4.599579 27 C 4.347245 4.330503 5.191414 11.492866 4.675785 28 C 5.411813 4.865307 6.542579 12.808398 5.491946 29 C 6.105356 5.330958 7.211508 13.891265 6.172504 30 C 5.867015 5.286367 6.683483 13.754279 6.114747 31 C 4.884777 4.780490 5.352265 12.531471 5.377469 32 H 2.098955 2.151014 6.376306 9.609640 1.080718 33 H 3.231883 2.148045 6.120377 12.211284 3.147165 34 H 3.247001 4.988290 1.938000 8.134167 4.363481 35 H 5.105909 6.106390 3.316771 10.932318 6.143106 36 H 6.937399 8.959968 3.347606 7.717562 8.244903 37 H 6.873964 9.084592 4.065371 5.634829 8.089760 38 H 8.036585 10.276367 5.828176 3.489833 9.088419 39 H 6.612153 8.655793 4.887887 3.492759 7.471118 40 H 5.152373 7.215984 2.524632 5.646800 6.236295 41 H 4.136819 4.399856 4.942378 10.693287 4.476104 42 H 7.042119 6.038762 8.286356 14.894309 6.981617 43 H 6.665452 5.967889 7.441368 14.662567 6.889487 44 H 3.260246 3.972110 4.039213 10.879022 4.124439 45 H 2.515573 4.194344 2.734783 9.116716 3.750675 46 H 5.640305 6.899321 3.003173 9.652930 6.634625 47 H 6.653141 7.873719 3.486203 10.574176 7.728607 48 H 6.077396 6.861579 4.185591 11.333114 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761203 2.549912 1.563997 0.000000 15 C 5.837059 3.921433 2.559828 1.535487 0.000000 16 C 5.440853 2.967380 2.521407 1.506383 2.487596 17 C 7.217636 4.773388 4.810860 3.917144 4.684923 18 C 6.661507 4.353950 4.257707 3.669280 4.360468 19 C 10.318096 8.893423 8.893365 8.911169 9.277909 20 C 7.362446 5.317657 5.263307 4.931990 5.495740 21 C 8.331484 6.337356 6.493728 6.138070 6.787779 22 C 9.200977 7.409565 7.556355 7.334693 7.902979 23 C 9.203185 7.604130 7.591228 7.529404 7.943150 24 C 8.334763 6.780047 6.573034 6.590074 6.879383 25 C 7.371508 5.594218 5.324927 5.230492 5.568370 26 C 3.217755 2.512152 1.526222 2.538037 3.004368 27 C 3.596461 3.566527 2.532742 3.629379 3.683200 28 C 4.231161 4.701404 3.806290 4.779445 4.687016 29 C 4.541326 5.062997 4.350544 5.133885 5.128784 30 C 4.241766 4.382728 3.848984 4.427805 4.661914 31 C 3.585062 3.107794 2.563065 3.125050 3.627289 32 H 3.130872 4.459239 5.201467 6.632942 7.612551 33 H 1.080515 2.856853 3.532140 4.814534 5.835169 34 H 4.351481 2.648786 1.924642 2.495960 3.085110 35 H 4.879899 2.752046 2.166736 1.092269 2.154950 36 H 8.142238 5.731514 5.869891 4.953890 5.684899 37 H 8.570717 6.485515 6.781889 6.303516 7.067799 38 H 10.029297 8.262012 8.512837 8.264404 8.883794 39 H 8.587119 7.243798 6.918255 7.065655 7.216580 40 H 6.837630 5.128020 4.621407 4.608458 4.789199 41 H 3.895098 3.805300 2.724305 3.871265 3.833702 42 H 5.364951 6.107472 5.433378 6.185751 6.097074 43 H 4.901099 5.065825 4.698199 5.102199 5.375201 44 H 2.739449 1.090524 2.189891 2.811047 4.229413 45 H 3.310251 1.090397 2.180602 2.759725 4.196318 46 H 6.013993 4.218063 2.779554 2.168796 1.091947 47 H 6.795737 4.716549 3.511107 2.172220 1.092441 48 H 5.800289 4.242881 2.824219 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735586 6.614197 5.702978 0.000000 20 C 3.596483 2.537589 1.474753 4.228312 0.000000 21 C 4.717084 3.035108 2.503618 3.719898 1.400049 22 C 5.973011 4.411850 3.775560 2.453672 2.420809 23 C 6.316787 5.203118 4.267287 1.435700 2.792612 24 C 5.538081 4.939006 3.764649 2.454370 2.420718 25 C 4.155348 3.756386 2.486704 3.720909 1.399619 26 C 3.866602 6.243158 5.750356 10.265583 6.752699 27 C 4.883012 7.242764 6.558767 10.508374 7.369646 28 C 6.138797 8.536361 7.912785 11.845056 8.751324 29 C 6.585605 8.990815 8.553172 12.888429 9.542910 30 C 5.873507 8.211969 7.955597 12.700150 9.081654 31 C 4.526808 6.845979 6.597996 11.456124 7.748362 32 H 6.799656 7.999907 7.096289 8.866485 7.171574 33 H 5.699177 7.612353 7.191515 11.226160 8.044358 34 H 2.462898 4.205584 3.185702 7.077230 3.780432 35 H 2.119923 4.266240 4.328774 9.791506 5.699083 36 H 3.490191 1.079738 2.208319 6.610860 2.939434 37 H 4.822912 2.753818 2.728974 4.585131 2.160759 38 H 6.860114 5.077915 4.649086 2.674426 3.403840 39 H 6.179640 5.875499 4.633399 2.675656 3.403791 40 H 3.777274 4.022338 2.685850 4.594619 2.150442 41 H 4.905376 7.146760 6.288533 9.751875 6.912492 42 H 7.650971 10.058721 9.631158 13.907529 10.614997 43 H 6.516480 8.769541 8.653838 13.590471 9.854891 44 H 3.359458 5.097870 4.953231 9.791481 6.061254 45 H 2.575757 3.926617 3.505846 8.032519 4.421614 46 H 2.771996 4.808306 4.204387 8.591990 5.104581 47 H 2.697883 4.501972 4.416676 9.466648 5.610892 48 H 3.440268 5.717023 5.413293 10.251247 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788416 2.425798 1.398936 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008366 9.045993 9.003602 7.910629 6.707489 27 C 8.683857 9.587457 9.346239 8.140952 7.064469 28 C 10.067076 10.970984 10.707346 9.482116 8.429794 29 C 10.820949 11.824523 11.687958 10.518362 9.384623 30 C 10.294396 11.398300 11.424169 10.348653 9.125601 31 C 8.937416 10.065562 10.151211 9.126054 7.870810 32 H 7.926452 8.358607 8.084705 7.338366 6.851660 33 H 9.043220 9.999683 10.059154 9.171710 8.125490 34 H 5.098512 5.984117 5.823885 4.714521 3.533808 35 H 6.793267 8.061610 8.386629 7.535244 6.162737 36 H 2.942352 4.261474 5.271863 5.280235 4.280306 37 H 1.084486 2.133643 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156817 3.407376 3.872603 39 H 3.872392 3.407504 2.156281 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142871 1.083571 41 H 8.245471 9.034169 8.660970 7.402970 6.428266 42 H 11.899073 12.891569 12.727146 11.537991 10.426075 43 H 11.020420 12.176485 12.285884 11.256874 10.001136 44 H 6.998471 8.151120 8.472233 7.719715 6.495220 45 H 5.339952 6.428693 6.725868 6.025067 4.851143 46 H 6.463414 7.450203 7.320503 6.160245 4.928951 47 H 6.816543 7.973400 8.115813 7.142598 5.826651 48 H 7.844932 8.947024 8.939316 7.825660 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571961 5.508184 6.292224 7.062054 7.112953 33 H 3.039453 3.519056 3.894054 3.885987 3.446256 34 H 3.197160 3.608521 4.993062 5.876727 5.635443 35 H 2.757147 4.038900 4.997523 5.053978 4.097902 36 H 7.296653 8.317840 9.606328 10.030242 9.206815 37 H 8.305358 9.121397 10.489986 11.129276 10.478438 38 H 10.017180 10.603368 11.987677 12.810988 12.339050 39 H 8.138878 8.185038 9.473529 10.602755 10.574509 40 H 5.903053 6.145376 7.489159 8.493093 8.325126 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404378 2.147169 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987481 4.922266 4.980832 4.053179 45 H 3.461189 4.469659 5.690330 6.120460 5.429145 46 H 3.332305 3.678796 4.772514 5.478576 5.250835 47 H 4.011278 4.743895 5.668820 5.992896 5.429109 48 H 2.669408 3.205986 3.958334 4.274009 3.879756 31 32 33 34 35 31 C 0.000000 32 H 6.416049 0.000000 33 H 2.987634 4.161772 0.000000 34 H 4.435530 4.999079 4.917504 0.000000 35 H 2.822262 7.126004 4.727860 3.497594 0.000000 36 H 7.843305 8.811910 8.542823 5.245349 5.211425 37 H 9.099594 8.383397 9.217205 5.628645 6.805504 38 H 10.991831 9.103728 10.832840 7.004676 8.928711 39 H 9.428025 7.388059 9.449306 5.000126 8.073208 40 H 7.128105 6.501710 7.550400 2.758967 5.623685 41 H 3.366856 5.163971 4.095551 3.167662 4.521609 42 H 3.386797 7.822859 4.648118 6.929939 6.061529 43 H 2.135387 7.906561 3.970785 6.557121 4.570433 44 H 2.817157 5.159664 2.705661 3.630504 2.567495 45 H 4.112119 4.598776 3.800785 2.535804 3.068473 46 H 4.260273 7.381408 6.168690 2.655966 3.061227 47 H 4.435389 8.581592 6.759699 3.899533 2.514259 48 H 3.079923 7.835951 5.637727 3.749937 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727122 2.458313 0.000000 39 H 6.290723 4.956591 4.301983 0.000000 40 H 4.746267 4.297257 4.956165 2.472960 0.000000 41 H 8.222488 8.794600 10.072377 7.344517 5.464471 42 H 11.094232 12.212371 13.882486 11.581767 9.514908 43 H 9.715165 11.120592 13.085365 11.535273 9.242365 44 H 5.988210 7.000909 8.947557 8.244565 6.076724 45 H 4.832400 5.443995 7.240891 6.600373 4.560012 46 H 5.819325 6.901125 8.477550 6.381358 4.040932 47 H 5.394075 7.007707 8.907859 7.553429 5.155234 48 H 6.714886 8.126436 9.937839 8.087029 5.700778 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469899 5.977610 4.533251 0.000000 45 H 4.538869 7.175537 6.084899 1.772509 0.000000 46 H 3.518080 6.438943 6.085567 4.762002 4.407700 47 H 4.912414 6.912927 6.010024 4.911733 4.850898 48 H 3.563360 5.175711 4.578563 4.426065 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729799 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415833424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991297373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000006 0.000008 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2708 2642. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000000448 0.000000882 0.000001561 2 9 0.000000789 0.000001749 0.000001031 3 9 -0.000000839 0.000000022 -0.000000488 4 8 -0.000000151 0.000000016 -0.000000247 5 7 0.000001911 0.000000401 -0.000000381 6 7 0.000000861 -0.000001209 0.000000334 7 7 0.000000780 -0.000000835 -0.000000497 8 7 0.000000408 0.000000301 -0.000000656 9 7 -0.000000762 -0.000002686 -0.000002337 10 6 0.000001539 -0.000001561 -0.000000298 11 6 0.000001639 -0.000000049 0.000000633 12 6 0.000000767 -0.000000203 0.000000099 13 6 0.000000260 0.000000284 0.000000289 14 6 -0.000000375 0.000001023 0.000000409 15 6 -0.000001331 0.000000788 0.000000033 16 6 -0.000000578 0.000001279 0.000000569 17 6 0.000000130 0.000000977 -0.000000139 18 6 -0.000001333 -0.000000329 0.000001474 19 6 0.000000346 -0.000002193 -0.000001061 20 6 0.000000017 -0.000000173 -0.000000289 21 6 0.000000202 -0.000001217 -0.000000615 22 6 -0.000000709 -0.000000677 -0.000000588 23 6 0.000000315 -0.000002330 -0.000000354 24 6 -0.000000267 -0.000001913 -0.000001879 25 6 -0.000000387 -0.000000363 -0.000000752 26 6 -0.000000078 0.000000837 0.000000010 27 6 -0.000000535 0.000000410 0.000000126 28 6 -0.000000557 0.000000261 0.000000359 29 6 -0.000000831 0.000001266 0.000000380 30 6 -0.000000356 0.000001417 0.000000853 31 6 -0.000000464 0.000001063 0.000000671 32 1 0.000002032 -0.000001840 -0.000000157 33 1 0.000001639 -0.000000006 0.000001248 34 1 -0.000000499 -0.000000243 -0.000000269 35 1 -0.000000138 0.000001215 0.000000762 36 1 0.000000264 0.000000847 0.000000060 37 1 0.000000943 -0.000000576 0.000000117 38 1 0.000000522 -0.000001370 -0.000000642 39 1 -0.000000810 -0.000001938 -0.000001495 40 1 -0.000000777 -0.000001056 -0.000000721 41 1 -0.000000868 -0.000000171 -0.000000526 42 1 -0.000000598 0.000001137 0.000000257 43 1 0.000000140 0.000001869 0.000001104 44 1 0.000000785 0.000000793 0.000000983 45 1 0.000000859 0.000000212 0.000000521 46 1 -0.000001467 0.000000787 -0.000000162 47 1 -0.000001493 0.000001571 0.000000328 48 1 -0.000001391 0.000001535 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000000962 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 0.000001055 RMS 0.000000235 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= -9.28D-11 DEPred=-1.66D-11 R= 5.58D+00 Trust test= 5.58D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00136 0.00235 0.00399 0.00628 0.00795 Eigenvalues --- 0.00894 0.00979 0.01111 0.01497 0.01642 Eigenvalues --- 0.01766 0.01781 0.01896 0.01947 0.02003 Eigenvalues --- 0.02056 0.02097 0.02123 0.02164 0.02184 Eigenvalues --- 0.02188 0.02216 0.02283 0.02285 0.02333 Eigenvalues --- 0.02435 0.02488 0.02612 0.02785 0.02987 Eigenvalues --- 0.03298 0.03305 0.03908 0.04341 0.04420 Eigenvalues --- 0.04899 0.05043 0.05375 0.05450 0.05491 Eigenvalues --- 0.05774 0.05916 0.06896 0.07024 0.07475 Eigenvalues --- 0.07645 0.08247 0.08385 0.09215 0.10938 Eigenvalues --- 0.12102 0.13212 0.14259 0.14294 0.14629 Eigenvalues --- 0.14714 0.15042 0.15180 0.15473 0.15747 Eigenvalues --- 0.15824 0.15870 0.16038 0.16041 0.16638 Eigenvalues --- 0.16937 0.17975 0.19065 0.19822 0.20507 Eigenvalues --- 0.20901 0.21450 0.21761 0.22100 0.22396 Eigenvalues --- 0.22745 0.23132 0.23757 0.24048 0.24254 Eigenvalues --- 0.24801 0.24918 0.25194 0.26428 0.26974 Eigenvalues --- 0.27236 0.29036 0.29664 0.29968 0.30677 Eigenvalues --- 0.31785 0.32862 0.33363 0.33716 0.34142 Eigenvalues --- 0.34221 0.34573 0.34793 0.34900 0.35083 Eigenvalues --- 0.35427 0.35529 0.35615 0.35661 0.35752 Eigenvalues --- 0.35951 0.36108 0.36503 0.36680 0.37526 Eigenvalues --- 0.37672 0.38271 0.38908 0.39055 0.40074 Eigenvalues --- 0.41357 0.41653 0.42953 0.43614 0.44519 Eigenvalues --- 0.44704 0.45545 0.45895 0.46362 0.46880 Eigenvalues --- 0.47736 0.48450 0.49340 0.50015 0.50627 Eigenvalues --- 0.51594 0.52422 0.53345 0.54316 0.58696 Eigenvalues --- 0.62127 0.66160 1.28766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-3.17117245D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18848 0.55522 0.18241 0.07907 -0.00518 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.456440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926221 6.673681 2 9 0 -2.014820 10.809384 2.836377 3 9 0 2.403533 9.481208 -0.007330 4 8 0 1.073326 8.394726 4.462038 5 7 0 1.118739 11.163819 5.087797 6 7 0 2.143259 10.900647 5.930121 7 7 0 2.713894 12.533224 4.472636 8 7 0 -0.509840 7.358274 6.485076 9 7 0 3.787400 4.284662 11.983394 10 6 0 3.070937 11.746341 5.522140 11 6 0 1.479630 12.132306 4.227410 12 6 0 -0.105583 10.394847 5.142208 13 6 0 -0.065290 9.168639 4.189079 14 6 0 -1.364273 8.316385 4.369064 15 6 0 -1.369615 7.100454 3.431405 16 6 0 -1.497271 7.857332 5.797621 17 6 0 -2.208362 7.236616 8.038619 18 6 0 -0.889756 7.008699 7.764417 19 6 0 2.997208 4.747639 11.271992 20 6 0 0.110844 6.432128 8.681618 21 6 0 -0.107490 6.402873 10.064228 22 6 0 0.833219 5.848450 10.917198 23 6 0 2.017877 5.319997 10.391906 24 6 0 2.251849 5.352253 9.013051 25 6 0 1.301855 5.905483 8.168713 26 6 0 0.057832 9.654019 2.747343 27 6 0 1.183254 9.331000 1.991452 28 6 0 1.306125 9.807511 0.696385 29 6 0 0.343029 10.607150 0.103593 30 6 0 -0.785384 10.935837 0.846453 31 6 0 -0.906443 10.458299 2.140046 32 1 0 4.037469 11.801955 6.002428 33 1 0 0.820411 12.509008 3.458621 34 1 0 0.916333 7.957437 5.317638 35 1 0 -2.220432 8.952051 4.132477 36 1 0 -2.756612 7.023040 8.943958 37 1 0 -1.010542 6.831365 10.484945 38 1 0 0.658936 5.831164 11.986851 39 1 0 3.171065 4.943639 8.609194 40 1 0 1.477157 5.927222 7.099638 41 1 0 1.959016 8.713464 2.423620 42 1 0 0.474318 10.962686 -0.911100 43 1 0 -1.570779 11.558132 0.434495 44 1 0 -0.944893 11.045763 4.895003 45 1 0 -0.214854 10.059227 6.173898 46 1 0 -0.487710 6.482557 3.612499 47 1 0 -2.263835 6.495552 3.598415 48 1 0 -1.361997 7.422325 2.387648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898223 0.000000 3 F 8.727353 5.419646 0.000000 4 O 4.651721 4.243818 4.788020 0.000000 5 N 5.467726 3.874753 5.517445 2.839281 0.000000 6 N 5.980966 5.183551 6.110309 3.095104 1.352187 7 N 7.656852 5.292420 5.429661 4.451824 2.190482 8 N 2.553376 5.242912 7.426030 2.770077 4.368847 9 N 9.349629 12.645381 13.141409 8.990530 10.099198 10 C 7.258080 5.827190 6.012595 4.043216 2.083042 11 C 6.608459 3.987014 5.080841 3.766914 1.344796 12 C 4.095299 3.022231 5.800701 2.419285 1.446805 13 C 4.035225 2.884876 4.878794 1.403529 2.488044 14 C 2.848384 2.997897 5.891180 2.440629 3.845752 15 C 3.718425 3.811366 5.632897 2.950476 5.044451 16 C 1.733991 4.213244 7.179881 2.946276 4.275537 17 C 1.718385 6.313909 9.541753 4.990253 5.932948 18 C 2.539957 6.324282 8.795402 4.084173 5.335107 19 C 8.192655 11.533636 12.246723 7.961033 9.107155 20 C 3.986522 7.605633 9.489527 4.752159 6.026633 21 C 4.705034 8.677389 10.826711 6.061876 6.995364 22 C 6.079276 9.900598 11.619299 6.943361 7.894085 23 C 6.761466 10.172612 11.207520 6.746071 7.943065 24 C 6.292608 9.280951 9.921620 5.599757 7.103933 25 C 4.975591 7.967583 8.991505 4.470793 6.097185 26 C 5.263409 2.374592 3.622209 2.357376 2.980394 27 C 6.428857 3.623147 2.346651 2.644331 3.598714 28 C 7.598817 4.075782 1.343872 4.028684 4.599911 29 C 7.840695 3.615033 2.350686 4.942084 5.074830 30 C 6.919823 2.342500 3.607504 4.794216 4.654747 31 C 5.595999 1.355226 4.064711 3.683676 3.645320 32 H 8.055226 6.902122 6.646262 4.771599 3.124540 33 H 6.773016 3.363695 4.866894 4.242420 2.133717 34 H 4.137105 4.783504 5.734886 0.973611 3.220975 35 H 2.847017 2.274167 6.228889 3.356793 4.117598 36 H 2.454658 7.224209 10.620510 6.052896 6.858161 37 H 4.432944 8.679504 11.347484 6.562165 7.241077 38 H 6.778574 10.754665 12.658073 7.960301 8.731871 39 H 7.115234 9.727578 9.768475 5.788731 7.436593 40 H 4.914433 7.362391 7.999873 3.634362 5.621202 41 H 6.572387 4.511609 2.587768 2.245259 3.715931 42 H 8.874967 4.501433 2.594889 5.985301 6.036762 43 H 7.357878 2.554768 4.505993 5.763639 5.389083 44 H 4.133555 2.332072 6.139434 3.359861 2.075978 45 H 3.537310 3.865444 6.737777 2.713012 2.044067 46 H 4.210338 4.653586 5.518546 2.610544 5.164436 47 H 3.469069 4.387693 6.610586 3.935651 5.954224 48 H 4.613156 3.478463 4.914685 3.343568 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460416 6.420473 0.000000 9 N 9.116829 11.207260 7.625278 0.000000 10 C 1.319937 1.359457 5.744941 9.896352 0.000000 11 C 2.203772 1.320711 5.643264 11.272383 2.087475 12 C 2.435967 3.601449 3.344771 9.964512 3.472920 13 C 3.302843 4.373180 2.957473 9.972352 4.272883 14 C 4.627969 5.867189 2.474983 10.038553 5.724097 15 C 5.746768 6.875624 3.182860 10.375934 6.758251 16 C 4.746871 6.430665 1.302565 8.885691 6.005732 17 C 6.066918 8.062189 2.305054 7.760441 7.385207 18 C 5.264132 7.371736 1.379584 6.862648 6.569639 19 C 8.192943 10.340543 6.483005 1.159674 9.058039 20 C 5.627531 7.855874 2.463289 5.387986 6.854584 21 C 6.510506 8.763978 3.726259 4.831168 7.699716 22 C 7.218853 9.473938 4.871045 3.508475 8.300551 23 C 7.146111 9.356967 5.080083 2.595374 8.131510 24 C 6.348301 8.508536 4.247553 3.510072 7.330875 25 C 5.538133 7.718923 2.868357 4.832886 6.652039 26 C 4.004143 4.280318 4.423047 11.315666 4.599578 27 C 4.347242 4.330517 5.191423 11.492868 4.675787 28 C 5.411814 4.865326 6.542586 12.808402 5.491952 29 C 6.105358 5.330976 7.211512 13.891265 6.172512 30 C 5.867016 5.286379 6.683484 13.754270 6.114752 31 C 4.884775 4.780495 5.352265 12.531459 5.377469 32 H 2.098956 2.151016 6.376305 9.609588 1.080719 33 H 3.231882 2.148043 6.120380 12.211251 3.147164 34 H 3.246994 4.988294 1.938008 8.134163 4.363478 35 H 5.105913 6.106396 3.316771 10.932313 6.143111 36 H 6.937420 8.959982 3.347606 7.717576 8.244923 37 H 6.874004 9.084628 4.065376 5.634828 8.089801 38 H 8.036595 10.276375 5.828175 3.489838 9.088430 39 H 6.612092 8.655744 4.887883 3.492757 7.471056 40 H 5.152322 7.215949 2.524629 5.646796 6.236248 41 H 4.136818 4.399872 4.942389 10.693295 4.476108 42 H 7.042124 6.038783 8.286360 14.894310 6.981628 43 H 6.665454 5.967898 7.441367 14.662555 6.889491 44 H 3.260247 3.972109 4.039205 10.878988 4.124440 45 H 2.515574 4.194343 2.734775 9.116682 3.750676 46 H 5.640292 6.899324 3.003177 9.652938 6.634616 47 H 6.653134 7.873724 3.486202 10.574184 7.728603 48 H 6.077389 6.861584 4.185593 11.333118 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342390 1.553597 0.000000 14 C 4.761209 2.549913 1.563998 0.000000 15 C 5.837068 3.921435 2.559829 1.535487 0.000000 16 C 5.440856 2.967380 2.521409 1.506384 2.487597 17 C 7.217644 4.773395 4.810866 3.917144 4.684918 18 C 6.661513 4.353953 4.257714 3.669282 4.360467 19 C 10.318066 8.893398 8.893357 8.911166 9.277914 20 C 7.362444 5.317650 5.263310 4.931989 5.495740 21 C 8.331495 6.337361 6.493738 6.138072 6.787778 22 C 9.200976 7.409560 7.556359 7.334693 7.902979 23 C 9.203167 7.604112 7.591225 7.529403 7.943154 24 C 8.334735 6.780020 6.573024 6.590071 6.879388 25 C 7.371485 5.594193 5.324919 5.230489 5.568375 26 C 3.217766 2.512152 1.526222 2.538036 3.004371 27 C 3.596480 3.566529 2.532743 3.629377 3.683197 28 C 4.231183 4.701406 3.806290 4.779441 4.687012 29 C 4.541347 5.063000 4.350544 5.133881 5.128782 30 C 4.241781 4.382729 3.848983 4.427803 4.661917 31 C 3.585072 3.107793 2.563064 3.125048 3.627294 32 H 3.130872 4.459239 5.201463 6.632940 7.612545 33 H 1.080514 2.856853 3.532152 4.814545 5.835188 34 H 4.351486 2.648783 1.924640 2.495957 3.085102 35 H 4.879908 2.752054 2.166737 1.092269 2.154949 36 H 8.142247 5.731522 5.869897 4.953888 5.684892 37 H 8.570745 6.485537 6.781908 6.303523 7.067798 38 H 10.029300 8.262011 8.512843 8.264404 8.883793 39 H 8.587078 7.243762 6.918239 7.065650 7.216587 40 H 6.837600 5.127989 4.621394 4.608455 4.789208 41 H 3.895119 3.805303 2.724306 3.871263 3.833695 42 H 5.364974 6.107475 5.433378 6.185746 6.097071 43 H 4.901110 5.065826 4.698199 5.102196 5.375206 44 H 2.739447 1.090524 2.189892 2.811049 4.229418 45 H 3.310250 1.090397 2.180602 2.759726 4.196317 46 H 6.014001 4.218061 2.779554 2.168796 1.091947 47 H 6.795746 4.716550 3.511107 2.172221 1.092441 48 H 5.800301 4.242883 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614202 5.702979 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035109 2.503617 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435700 2.792614 24 C 5.538079 4.939011 3.764650 2.454370 2.420719 25 C 4.155346 3.756390 2.486705 3.720909 1.399619 26 C 3.866604 6.243162 5.750363 10.265580 6.752704 27 C 4.883014 7.242770 6.558778 10.508380 7.369657 28 C 6.138797 8.536364 7.912794 11.845063 8.751334 29 C 6.585603 8.990814 8.553177 12.888432 9.542916 30 C 5.873503 8.211964 7.955598 12.700144 9.081654 31 C 4.526805 6.845977 6.597997 11.456115 7.748361 32 H 6.799658 7.999925 7.096299 8.866443 7.171575 33 H 5.699181 7.612356 7.191519 11.226133 8.044355 34 H 2.462903 4.205596 3.185716 7.077230 3.780442 35 H 2.119923 4.266240 4.328776 9.791502 5.699083 36 H 3.490189 1.079737 2.208319 6.610872 2.939439 37 H 4.822916 2.753818 2.728976 4.585129 2.160760 38 H 6.860113 5.077916 4.649085 2.674428 3.403840 39 H 6.179637 5.875503 4.633400 2.675657 3.403792 40 H 3.777273 4.022343 2.685852 4.594618 2.150443 41 H 4.905381 7.146770 6.288548 9.751887 6.912508 42 H 7.650968 10.058719 9.631163 13.907534 10.615004 43 H 6.516475 8.769534 8.653837 13.590462 9.854888 44 H 3.359454 5.097870 4.953228 9.791451 6.061243 45 H 2.575756 3.926625 3.505847 8.032488 4.421604 46 H 2.771999 4.808304 4.204389 8.591998 5.104585 47 H 2.697883 4.501962 4.416671 9.466655 5.610890 48 H 3.440268 5.717017 5.413292 10.251252 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008376 9.045999 9.003603 7.910625 6.707485 27 C 8.683874 9.587471 9.346249 8.140956 7.064473 28 C 10.067093 10.970999 10.707357 9.482122 8.429800 29 C 10.820960 11.824532 11.687964 10.518364 9.384625 30 C 10.294401 11.398302 11.424168 10.348649 9.125597 31 C 8.937420 10.065561 10.151206 9.126046 7.870803 32 H 7.926475 8.358612 8.084680 7.338320 6.851624 33 H 9.043226 9.999678 10.059137 9.171687 8.125472 34 H 5.098530 5.984129 5.823889 4.714517 3.533804 35 H 6.793269 8.061610 8.386628 7.535240 6.162733 36 H 2.942356 4.261481 5.271873 5.280245 4.280314 37 H 1.084486 2.133639 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391184 2.142869 1.083571 41 H 8.245494 9.034189 8.660985 7.402978 6.428274 42 H 11.899085 12.891580 12.727154 11.537995 10.426078 43 H 11.020421 12.176483 12.285879 11.256867 10.001130 44 H 6.998469 8.151109 8.472210 7.719685 6.495193 45 H 5.339955 6.428685 6.725844 6.025033 4.851111 46 H 6.463415 7.450206 7.320511 6.160255 4.928960 47 H 6.816536 7.973397 8.115818 7.142606 5.826659 48 H 7.844932 8.947025 8.939321 7.825665 6.543518 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571958 5.508184 6.292228 7.062061 7.112957 33 H 3.039474 3.519087 3.894091 3.886022 3.446283 34 H 3.197159 3.608522 4.993064 5.876727 5.635442 35 H 2.757144 4.038894 4.997514 5.053969 4.097893 36 H 7.296656 8.317846 9.606330 10.030239 9.206808 37 H 8.305376 9.121421 10.490009 11.129294 10.478450 38 H 10.017188 10.603384 11.987694 12.810998 12.339053 39 H 8.138869 8.185037 9.473531 10.602754 10.574501 40 H 5.903047 6.145376 7.489161 8.493092 8.325121 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748609 3.987484 4.922270 4.980837 4.053182 45 H 3.461189 4.469662 5.690333 6.120463 5.429146 46 H 3.332309 3.678796 4.772513 5.478578 5.250840 47 H 4.011281 4.743892 5.668815 5.992892 5.429111 48 H 2.669410 3.205980 3.958328 4.274007 3.879759 31 32 33 34 35 31 C 0.000000 32 H 6.416048 0.000000 33 H 2.987653 4.161771 0.000000 34 H 4.435529 4.999074 4.917513 0.000000 35 H 2.822257 7.126008 4.727870 3.497593 0.000000 36 H 7.843300 8.811933 8.542825 5.245362 5.211422 37 H 9.099606 8.383444 9.217225 5.628672 6.805511 38 H 10.991832 9.103744 10.832838 7.004691 8.928711 39 H 9.428013 7.387988 9.449274 5.000114 8.073202 40 H 7.128097 6.501658 7.550379 2.758953 5.623681 41 H 3.366856 5.163972 4.095583 3.167665 4.521604 42 H 3.386797 7.822869 4.648155 6.929940 6.061518 43 H 2.135387 7.906565 3.970805 6.557119 4.570425 44 H 2.817158 5.159666 2.705657 3.630501 2.567504 45 H 4.112118 4.598778 3.800780 2.535801 3.068481 46 H 4.260279 7.381395 6.168709 2.655957 3.061226 47 H 4.435393 8.581586 6.759716 3.899526 2.514258 48 H 3.079931 7.835944 5.637750 3.749929 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336694 0.000000 38 H 4.727127 2.458308 0.000000 39 H 6.290734 4.956590 4.301984 0.000000 40 H 4.746276 4.297258 4.956165 2.472958 0.000000 41 H 8.222499 8.794630 10.072400 7.344519 5.464474 42 H 11.094227 12.212389 13.882497 11.581768 9.514909 43 H 9.715155 11.120600 13.085363 11.535264 9.242359 44 H 5.988211 7.000922 8.947549 8.244528 6.076694 45 H 4.832411 5.444018 7.240887 6.600330 4.559974 46 H 5.819321 6.901126 8.477552 6.381369 4.040945 47 H 5.394062 7.007696 8.907854 7.553442 5.155248 48 H 6.714877 8.126436 9.937840 8.087037 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469903 5.977615 4.533253 0.000000 45 H 4.538873 7.175541 6.084899 1.772508 0.000000 46 H 3.518074 6.438943 6.085574 4.762004 4.407696 47 H 4.912407 6.912921 6.010028 4.911738 4.850898 48 H 3.563349 5.175707 4.578570 4.426071 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412000176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987464564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000006 -0.000006 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000001417 0.000000777 2 9 0.000000233 0.000001685 0.000001093 3 9 -0.000001118 0.000000106 -0.000000344 4 8 -0.000000485 -0.000000227 -0.000000106 5 7 0.000000715 -0.000000505 0.000000503 6 7 0.000001228 -0.000000781 -0.000000195 7 7 0.000001857 -0.000001030 0.000000261 8 7 -0.000000132 0.000000289 -0.000000072 9 7 -0.000000243 -0.000002876 -0.000001751 10 6 0.000001656 -0.000001127 -0.000000217 11 6 0.000001534 -0.000000336 0.000000371 12 6 0.000000728 0.000000218 0.000000507 13 6 -0.000000070 0.000000585 0.000000185 14 6 -0.000000513 0.000001007 0.000000472 15 6 -0.000001128 0.000001123 0.000000197 16 6 -0.000000250 0.000000634 0.000000299 17 6 -0.000000008 0.000000650 0.000000388 18 6 -0.000000039 0.000000287 -0.000000023 19 6 -0.000000121 -0.000002419 -0.000001552 20 6 -0.000000049 -0.000000589 -0.000000257 21 6 0.000000314 -0.000000581 -0.000000234 22 6 0.000000377 -0.000001403 -0.000000694 23 6 -0.000000249 -0.000001669 -0.000000922 24 6 -0.000000435 -0.000001590 -0.000001044 25 6 -0.000000568 -0.000001087 -0.000000805 26 6 -0.000000334 0.000000562 0.000000264 27 6 -0.000000589 0.000000326 -0.000000072 28 6 -0.000000683 0.000000530 -0.000000038 29 6 -0.000000481 0.000000978 0.000000478 30 6 -0.000000134 0.000001355 0.000000652 31 6 0.000000183 0.000001236 0.000000740 32 1 0.000001666 -0.000001840 -0.000000406 33 1 0.000001271 0.000000108 0.000000577 34 1 -0.000000175 -0.000000275 -0.000000139 35 1 -0.000000053 0.000001478 0.000000849 36 1 0.000000292 0.000000767 0.000000593 37 1 0.000000502 -0.000000283 -0.000000026 38 1 0.000000549 -0.000001403 -0.000000684 39 1 -0.000000886 -0.000001958 -0.000001450 40 1 -0.000000810 -0.000000801 -0.000000882 41 1 -0.000000701 -0.000000141 -0.000000400 42 1 -0.000000596 0.000001167 0.000000438 43 1 0.000000028 0.000001851 0.000001094 44 1 0.000001023 0.000000727 0.000000799 45 1 0.000001022 0.000000147 0.000000366 46 1 -0.000001526 0.000000744 -0.000000186 47 1 -0.000001526 0.000001529 0.000000324 48 1 -0.000001371 0.000001416 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000898 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 0.000000256 RMS 0.000000078 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= -3.96D-11 DEPred=-5.46D-11 R= 7.25D-01 Trust test= 7.25D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00124 0.00171 0.00274 0.00506 0.00620 Eigenvalues --- 0.00869 0.00990 0.01216 0.01393 0.01567 Eigenvalues --- 0.01695 0.01778 0.01912 0.01965 0.02018 Eigenvalues --- 0.02102 0.02112 0.02150 0.02164 0.02190 Eigenvalues --- 0.02205 0.02212 0.02269 0.02284 0.02336 Eigenvalues --- 0.02390 0.02503 0.02740 0.02805 0.03108 Eigenvalues --- 0.03318 0.03389 0.04287 0.04357 0.04593 Eigenvalues --- 0.04881 0.05076 0.05315 0.05448 0.05646 Eigenvalues --- 0.05897 0.06057 0.07101 0.07183 0.07470 Eigenvalues --- 0.07807 0.08437 0.08532 0.09494 0.11236 Eigenvalues --- 0.12245 0.13220 0.13925 0.14516 0.14640 Eigenvalues --- 0.14882 0.15184 0.15334 0.15585 0.15758 Eigenvalues --- 0.15877 0.15898 0.15990 0.16130 0.16755 Eigenvalues --- 0.17119 0.18596 0.19375 0.19855 0.20489 Eigenvalues --- 0.20844 0.21100 0.21715 0.22153 0.22312 Eigenvalues --- 0.22482 0.23086 0.23475 0.23826 0.24389 Eigenvalues --- 0.24758 0.24971 0.25639 0.26321 0.27018 Eigenvalues --- 0.27744 0.29382 0.29649 0.30586 0.31101 Eigenvalues --- 0.32057 0.32771 0.33533 0.33629 0.33779 Eigenvalues --- 0.34157 0.34602 0.34645 0.34760 0.35280 Eigenvalues --- 0.35440 0.35543 0.35633 0.35674 0.35805 Eigenvalues --- 0.36060 0.36098 0.36477 0.36607 0.37527 Eigenvalues --- 0.37742 0.38539 0.38944 0.39557 0.40675 Eigenvalues --- 0.41321 0.42679 0.43355 0.44199 0.44597 Eigenvalues --- 0.45028 0.45834 0.46429 0.47283 0.47732 Eigenvalues --- 0.48189 0.48880 0.49581 0.50146 0.50338 Eigenvalues --- 0.51604 0.52020 0.53780 0.55345 0.58736 Eigenvalues --- 0.60829 0.68203 1.27568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-4.66332412D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.90438 0.27643 -0.16386 -0.02907 0.01212 Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00001 0.00000 3.14087 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00001 0.00000 -0.00455 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 0.00000 -0.00001 -0.00001 3.13655 D105 -0.02329 0.00000 0.00000 0.00001 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D109 3.13969 0.00000 0.00000 -0.00001 -0.00001 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00460 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13198 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.560042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992093 7.926240 6.673693 2 9 0 -2.014832 10.809370 2.836356 3 9 0 2.403569 9.481235 -0.007296 4 8 0 1.073321 8.394744 4.462054 5 7 0 1.118724 11.163832 5.087796 6 7 0 2.143238 10.900668 5.930131 7 7 0 2.713898 12.533207 4.472615 8 7 0 -0.509844 7.358272 6.485081 9 7 0 3.787420 4.284656 11.983368 10 6 0 3.070927 11.746343 5.522137 11 6 0 1.479632 12.132298 4.227390 12 6 0 -0.105601 10.394862 5.142205 13 6 0 -0.065298 9.168648 4.189083 14 6 0 -1.364277 8.316388 4.369071 15 6 0 -1.369615 7.100453 3.431416 16 6 0 -1.497273 7.857341 5.797630 17 6 0 -2.208363 7.236627 8.038627 18 6 0 -0.889760 7.008699 7.764422 19 6 0 2.997217 4.747629 11.271976 20 6 0 0.110841 6.432121 8.681619 21 6 0 -0.107483 6.402871 10.064231 22 6 0 0.833231 5.848449 10.917195 23 6 0 2.017881 5.319986 10.391896 24 6 0 2.251841 5.352231 9.013039 25 6 0 1.301843 5.905465 8.168707 26 6 0 0.057831 9.654020 2.747345 27 6 0 1.183265 9.331014 1.991469 28 6 0 1.306146 9.807521 0.696402 29 6 0 0.343044 10.607142 0.103593 30 6 0 -0.785381 10.935819 0.846439 31 6 0 -0.906448 10.458287 2.140035 32 1 0 4.037457 11.801953 6.002427 33 1 0 0.820419 12.508991 3.458590 34 1 0 0.916323 7.957451 5.317652 35 1 0 -2.220438 8.952049 4.132482 36 1 0 -2.756613 7.023052 8.943966 37 1 0 -1.010529 6.831370 10.484952 38 1 0 0.658956 5.831169 11.986849 39 1 0 3.171049 4.943608 8.609176 40 1 0 1.477134 5.927194 7.099629 41 1 0 1.959032 8.713493 2.423649 42 1 0 0.474340 10.962675 -0.911099 43 1 0 -1.570777 11.558105 0.434470 44 1 0 -0.944910 11.045777 4.894993 45 1 0 -0.214873 10.059249 6.173898 46 1 0 -0.487703 6.482565 3.612506 47 1 0 -2.263828 6.495545 3.598434 48 1 0 -1.362006 7.422323 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727360 5.419647 0.000000 4 O 4.651714 4.243819 4.788018 0.000000 5 N 5.467714 3.874764 5.517420 2.839271 0.000000 6 N 5.980947 5.183562 6.110287 3.095097 1.352188 7 N 7.656842 5.292433 5.429590 4.451795 2.190483 8 N 2.553375 5.242925 7.426029 2.770076 4.368858 9 N 9.349630 12.645388 13.141367 8.990513 10.099204 10 C 7.258064 5.827202 6.012546 4.043194 2.083043 11 C 6.608453 3.987028 5.080784 3.766891 1.344797 12 C 4.095289 3.022237 5.800691 2.419284 1.446805 13 C 4.035220 2.884878 4.878792 1.403529 2.488042 14 C 2.848383 2.997899 5.891191 2.440629 3.845751 15 C 3.718430 3.811360 5.632920 2.950481 5.044449 16 C 1.733991 4.213251 7.179886 2.946272 4.275534 17 C 1.718384 6.313919 9.541754 4.990247 5.932947 18 C 2.539956 6.324296 8.795400 4.084170 5.335117 19 C 8.192656 11.533647 12.246691 7.961022 9.107167 20 C 3.986522 7.605649 9.489518 4.752156 6.026648 21 C 4.705037 8.677406 10.826697 6.061868 6.995372 22 C 6.079278 9.900614 11.619277 6.943350 7.894093 23 C 6.761467 10.172625 11.207496 6.746063 7.943079 24 C 6.292607 9.280963 9.921600 5.599756 7.103957 25 C 4.975589 7.967596 8.991494 4.470795 6.097210 26 C 5.263409 2.374592 3.622209 2.357376 2.980392 27 C 6.428860 3.623147 2.346651 2.644330 3.598699 28 C 7.598822 4.075782 1.343872 4.028682 4.599896 29 C 7.840701 3.615033 2.350687 4.942083 5.074826 30 C 6.919829 2.342500 3.607504 4.794216 4.654752 31 C 5.596002 1.355226 4.064711 3.683676 3.645327 32 H 8.055206 6.902132 6.646209 4.771575 3.124541 33 H 6.773016 3.363708 4.866830 4.242396 2.133717 34 H 4.137093 4.783507 5.734884 0.973612 3.220975 35 H 2.847015 2.274171 6.228904 3.356793 4.117598 36 H 2.454657 7.224220 10.620511 6.052890 6.858160 37 H 4.432948 8.679523 11.347472 6.562154 7.241080 38 H 6.778577 10.754680 12.658048 7.960287 8.731874 39 H 7.115231 9.727588 9.768453 5.788733 7.436622 40 H 4.914427 7.362402 7.999867 3.634373 5.621237 41 H 6.572388 4.511610 2.587767 2.245257 3.715906 42 H 8.874975 4.501433 2.594889 5.985300 6.036757 43 H 7.357886 2.554769 4.505993 5.763639 5.389091 44 H 4.133551 2.332082 6.139426 3.359861 2.075981 45 H 3.537298 3.865452 6.737767 2.713011 2.044065 46 H 4.210349 4.653576 5.518555 2.610547 5.164431 47 H 3.469075 4.387693 6.610616 3.935653 5.954223 48 H 4.613156 3.478448 4.914722 3.343581 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460423 6.420473 0.000000 9 N 9.116832 11.207250 7.625271 0.000000 10 C 1.319937 1.359455 5.744941 9.896345 0.000000 11 C 2.203772 1.320711 5.643271 11.272381 2.087475 12 C 2.435968 3.601450 3.344788 9.964524 3.472921 13 C 3.302843 4.373166 2.957480 9.972347 4.272874 14 C 4.627966 5.867180 2.474983 10.038544 5.724089 15 C 5.746767 6.875608 3.182852 10.375915 6.758241 16 C 4.746863 6.430657 1.302565 8.885686 6.005721 17 C 6.066909 8.062187 2.305054 7.760446 7.385199 18 C 5.264135 7.371739 1.379584 6.862647 6.569639 19 C 8.192953 10.340541 6.483000 1.159674 9.058039 20 C 5.627542 7.855881 2.463288 5.387985 6.854589 21 C 6.510507 8.763981 3.726258 4.831169 7.699714 22 C 7.218853 9.473938 4.871042 3.508476 8.300548 23 C 7.146123 9.356970 5.080080 2.595372 8.131515 24 C 6.348328 8.508546 4.247549 3.510067 7.330891 25 C 5.538160 7.718935 2.868354 4.832883 6.652056 26 C 4.004145 4.280300 4.423051 11.315654 4.599569 27 C 4.347231 4.330470 5.191424 11.492842 4.675757 28 C 5.411803 4.865277 6.542587 12.808371 5.491921 29 C 6.105358 5.330950 7.211516 13.891242 6.172498 30 C 5.867023 5.286375 6.683490 13.754260 6.114754 31 C 4.884784 4.780495 5.352272 12.531454 5.377473 32 H 2.098955 2.151014 6.376300 9.609575 1.080718 33 H 3.231882 2.148045 6.120388 12.211249 3.147164 34 H 3.246995 4.988276 1.938003 8.134150 4.363466 35 H 5.105910 6.106394 3.316773 10.932307 6.143107 36 H 6.937410 8.959983 3.347606 7.717587 8.244915 37 H 6.873996 9.084629 4.065375 5.634830 8.089794 38 H 8.036588 10.276371 5.828172 3.489842 9.088421 39 H 6.612128 8.655757 4.887878 3.492750 7.471080 40 H 5.152364 7.215967 2.524625 5.646792 6.236277 41 H 4.136795 4.399806 4.942388 10.693261 4.476060 42 H 7.042122 6.038756 8.286363 14.894285 6.981613 43 H 6.665464 5.967905 7.441375 14.662550 6.889500 44 H 3.260249 3.972119 4.039227 10.879006 4.124446 45 H 2.515570 4.194345 2.734797 9.116700 3.750675 46 H 5.640289 6.899297 3.003172 9.652917 6.634598 47 H 6.653131 7.873711 3.486186 10.574155 7.728592 48 H 6.077394 6.861572 4.185588 11.333101 6.940677 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342379 1.553598 0.000000 14 C 4.761204 2.549913 1.563998 0.000000 15 C 5.837058 3.921436 2.559830 1.535487 0.000000 16 C 5.440852 2.967380 2.521408 1.506384 2.487597 17 C 7.217647 4.773397 4.810866 3.917143 4.684916 18 C 6.661523 4.353967 4.257719 3.669282 4.360461 19 C 10.318071 8.893414 8.893356 8.911160 9.277897 20 C 7.362456 5.317670 5.263316 4.931988 5.495730 21 C 8.331505 6.337376 6.493740 6.138072 6.787770 22 C 9.200983 7.409574 7.556360 7.334691 7.902969 23 C 9.203176 7.604131 7.591228 7.529399 7.943140 24 C 8.334750 6.780045 6.573031 6.590067 6.879371 25 C 7.371502 5.594220 5.324927 5.230486 5.568358 26 C 3.217750 2.512153 1.526222 2.538039 3.004373 27 C 3.596439 3.566523 2.532742 3.629384 3.683211 28 C 4.231142 4.701400 3.806289 4.779449 4.687026 29 C 4.541325 5.062998 4.350544 5.133887 5.128789 30 C 4.241778 4.382732 3.848984 4.427807 4.661917 31 C 3.585072 3.107797 2.563064 3.125051 3.627291 32 H 3.130871 4.459240 5.201453 6.632930 7.612531 33 H 1.080515 2.856853 3.532139 4.814540 5.835175 34 H 4.351475 2.648788 1.924642 2.495952 3.085100 35 H 4.879909 2.752051 2.166736 1.092269 2.154948 36 H 8.142252 5.731524 5.869896 4.953886 5.684889 37 H 8.570753 6.485546 6.781909 6.303524 7.067794 38 H 10.029304 8.262021 8.512842 8.264402 8.883784 39 H 8.587095 7.243790 6.918247 7.065644 7.216565 40 H 6.837622 5.128022 4.621407 4.608450 4.789186 41 H 3.895066 3.805293 2.724304 3.871271 3.833716 42 H 5.364951 6.107473 5.433378 6.185753 6.097078 43 H 4.901116 5.065831 4.698200 5.102201 5.375203 44 H 2.739457 1.090525 2.189895 2.811054 4.229422 45 H 3.310253 1.090397 2.180604 2.759727 4.196320 46 H 6.013982 4.218062 2.779552 2.168796 1.091947 47 H 6.795739 4.716551 3.511108 2.172221 1.092441 48 H 5.800292 4.242884 2.824222 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735581 6.614205 5.702978 0.000000 20 C 3.596481 2.537592 1.474753 4.228312 0.000000 21 C 4.717084 3.035113 2.503618 3.719897 1.400048 22 C 5.973009 4.411857 3.775560 2.453673 2.420809 23 C 6.316784 5.203127 4.267288 1.435699 2.792614 24 C 5.538076 4.939012 3.764650 2.454368 2.420719 25 C 4.155343 3.756389 2.486704 3.720908 1.399619 26 C 3.866606 6.243164 5.750367 10.265573 6.752707 27 C 4.883017 7.242771 6.558778 10.508361 7.369653 28 C 6.138801 8.536366 7.912795 11.845041 8.751330 29 C 6.585607 8.990819 8.553180 12.888417 9.542916 30 C 5.873509 8.211971 7.955605 12.700140 9.081660 31 C 4.526809 6.845983 6.598005 11.456115 7.748369 32 H 6.799643 7.999912 7.096294 8.866439 7.171575 33 H 5.699180 7.612364 7.191531 11.226138 8.044369 34 H 2.462893 4.205587 3.185711 7.077221 3.780438 35 H 2.119923 4.266239 4.328777 9.791499 5.699084 36 H 3.490188 1.079737 2.208319 6.610880 2.939442 37 H 4.822917 2.753823 2.728976 4.585129 2.160759 38 H 6.860112 5.077921 4.649085 2.674428 3.403839 39 H 6.179633 5.875503 4.633398 2.675655 3.403791 40 H 3.777269 4.022340 2.685849 4.594617 2.150442 41 H 4.905383 7.146768 6.288545 9.751861 6.912500 42 H 7.650973 10.058724 9.631166 13.907517 10.615003 43 H 6.516482 8.769544 8.653847 13.590463 9.854898 44 H 3.359461 5.097879 4.953248 9.791473 6.061268 45 H 2.575757 3.926629 3.505866 8.032511 4.421630 46 H 2.772004 4.808309 4.204387 8.591982 5.104577 47 H 2.697880 4.501955 4.416656 9.466628 5.610869 48 H 3.440267 5.717014 5.413287 10.251239 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413840 2.788733 2.407918 1.386168 0.000000 26 C 8.008378 9.045997 9.003600 7.910625 6.707488 27 C 8.683866 9.587459 9.346236 8.140947 7.064469 28 C 10.067085 10.970985 10.707342 9.482110 8.429793 29 C 10.820959 11.824526 11.687955 10.518356 9.384621 30 C 10.294408 11.398305 11.424168 10.348649 9.125600 31 C 8.937428 10.065567 10.151210 9.126050 7.870809 32 H 7.926466 8.358602 8.084679 7.338333 6.851637 33 H 9.043240 9.999688 10.059147 9.171700 8.125486 34 H 5.098520 5.984119 5.823883 4.714517 3.533807 35 H 6.793271 8.061610 8.386627 7.535238 6.162731 36 H 2.942364 4.261491 5.271881 5.280249 4.280315 37 H 1.084486 2.133640 3.385884 3.872652 3.401375 38 H 2.147262 1.083896 2.156817 3.407376 3.872601 39 H 3.872390 3.407504 2.156282 1.083985 2.147816 40 H 3.395017 3.872289 3.391185 2.142870 1.083571 41 H 8.245480 9.034170 8.660965 7.402964 6.428266 42 H 11.899083 12.891572 12.727143 11.537985 10.426073 43 H 11.020433 12.176491 12.285884 11.256870 10.001135 44 H 6.998491 8.151130 8.472235 7.719714 6.495222 45 H 5.339974 6.428703 6.725870 6.025066 4.851145 46 H 6.463410 7.450198 7.320497 6.160237 4.928944 47 H 6.816520 7.973379 8.115794 7.142576 5.826629 48 H 7.844926 8.947017 8.939310 7.825652 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571948 5.508152 6.292195 7.062046 7.112958 33 H 3.039452 3.519040 3.894041 3.885990 3.446273 34 H 3.197160 3.608521 4.993062 5.876726 5.635442 35 H 2.757150 4.038904 4.997526 5.053980 4.097903 36 H 7.296657 8.317846 9.606332 10.030243 9.206816 37 H 8.305378 9.121415 10.490003 11.129295 10.478460 38 H 10.017184 10.603370 11.987679 12.810991 12.339056 39 H 8.138868 8.185027 9.473516 10.602743 10.574498 40 H 5.903052 6.145376 7.489158 8.493090 8.325123 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748612 3.987480 4.922265 4.980837 4.053187 45 H 3.461191 4.469657 5.690327 6.120462 5.429150 46 H 3.332302 3.678798 4.772514 5.478571 5.250829 47 H 4.011286 4.743909 5.668835 5.992906 5.429118 48 H 2.669416 3.206006 3.958353 4.274018 3.879756 31 32 33 34 35 31 C 0.000000 32 H 6.416051 0.000000 33 H 2.987648 4.161771 0.000000 34 H 4.435530 4.999059 4.917501 0.000000 35 H 2.822263 7.126002 4.727872 3.497588 0.000000 36 H 7.843306 8.811921 8.542836 5.245352 5.211420 37 H 9.099615 8.383429 9.217239 5.628659 6.805515 38 H 10.991837 9.103727 10.832847 7.004678 8.928712 39 H 9.428015 7.388011 9.449286 5.000118 8.073198 40 H 7.128102 6.501685 7.550396 2.758966 5.623678 41 H 3.366856 5.163921 4.095527 3.167663 4.521614 42 H 3.386798 7.822853 4.648123 6.929939 6.061530 43 H 2.135388 7.906573 3.970807 6.557121 4.570435 44 H 2.817165 5.159670 2.705668 3.630507 2.567506 45 H 4.112123 4.598776 3.800784 2.535806 3.068478 46 H 4.260268 7.381374 6.168685 2.655955 3.061225 47 H 4.435396 8.581571 6.759710 3.899518 2.514261 48 H 3.079924 7.835937 5.637736 3.749933 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727138 2.458308 0.000000 39 H 6.290736 4.956589 4.301983 0.000000 40 H 4.746272 4.297256 4.956164 2.472959 0.000000 41 H 8.222496 8.794616 10.072377 7.344505 5.464474 42 H 11.094233 12.212391 13.882489 11.581755 9.514905 43 H 9.715166 11.120615 13.085372 11.535263 9.242362 44 H 5.988219 7.000940 8.947566 8.244558 6.076726 45 H 4.832413 5.444029 7.240901 6.600366 4.560015 46 H 5.819326 6.901125 8.477545 6.381345 4.040921 47 H 5.394054 7.007686 8.907838 7.553406 5.155210 48 H 6.714872 8.126433 9.937832 8.087020 5.700770 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469896 5.977615 4.533261 0.000000 45 H 4.538864 7.175540 6.084905 1.772509 0.000000 46 H 3.518086 6.438937 6.085562 4.762007 4.407701 47 H 4.912430 6.912938 6.010033 4.911743 4.850898 48 H 3.563385 5.175719 4.578561 4.426072 4.754460 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418797841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994261728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000007 0.000008 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3663 3661. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3663 3661. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000454 0.000001643 0.000000479 2 9 0.000000435 0.000001250 0.000000913 3 9 -0.000001441 -0.000000055 -0.000000397 4 8 -0.000000744 -0.000000791 0.000000251 5 7 0.000001751 0.000000515 0.000000214 6 7 0.000000458 -0.000001566 -0.000000786 7 7 0.000001115 -0.000000017 -0.000000588 8 7 -0.000000368 0.000000862 -0.000000081 9 7 0.000000381 -0.000003549 -0.000000746 10 6 0.000001611 -0.000001792 0.000000563 11 6 0.000000643 -0.000001068 0.000000691 12 6 0.000001561 0.000000502 0.000000797 13 6 0.000000076 0.000000475 0.000000894 14 6 -0.000000430 0.000001413 0.000000476 15 6 -0.000001143 0.000001197 0.000000318 16 6 -0.000000144 -0.000000090 0.000000087 17 6 0.000000128 0.000000382 0.000000532 18 6 0.000000650 0.000000226 -0.000000109 19 6 -0.000000160 -0.000001907 -0.000002202 20 6 -0.000000322 -0.000000644 -0.000000578 21 6 0.000000361 -0.000000267 0.000000030 22 6 -0.000000047 -0.000001510 -0.000000585 23 6 -0.000000680 -0.000001635 -0.000001225 24 6 -0.000000705 -0.000001226 -0.000001567 25 6 -0.000000350 -0.000001483 -0.000001033 26 6 -0.000000317 0.000000659 0.000000506 27 6 -0.000000683 -0.000000017 0.000000141 28 6 -0.000000253 0.000000606 -0.000000344 29 6 -0.000000360 0.000001124 0.000000243 30 6 -0.000000209 0.000001396 0.000001184 31 6 -0.000000157 0.000001732 0.000000661 32 1 0.000002089 -0.000001670 -0.000000139 33 1 0.000001707 0.000000135 0.000000776 34 1 0.000000005 0.000000084 -0.000000802 35 1 -0.000000203 0.000001571 0.000000810 36 1 0.000000217 0.000000777 0.000001026 37 1 0.000000357 -0.000000250 0.000000111 38 1 0.000000484 -0.000001434 -0.000000427 39 1 -0.000000606 -0.000001998 -0.000001516 40 1 -0.000000587 -0.000000650 -0.000000648 41 1 -0.000000737 -0.000000270 -0.000000408 42 1 -0.000000586 0.000001160 0.000000426 43 1 -0.000000028 0.000001815 0.000001115 44 1 0.000001207 0.000000642 0.000000719 45 1 0.000000734 0.000000027 0.000000038 46 1 -0.000001575 0.000000752 -0.000000186 47 1 -0.000001369 0.000001633 0.000000268 48 1 -0.000001315 0.000001311 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000000962 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 0.000001289 RMS 0.000000251 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= 8.59D-11 DEPred=-1.56D-11 R=-5.51D+00 Trust test=-5.51D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00338 0.00437 0.00690 0.00773 Eigenvalues --- 0.00888 0.01095 0.01349 0.01382 0.01576 Eigenvalues --- 0.01753 0.01879 0.01897 0.01980 0.02013 Eigenvalues --- 0.02068 0.02105 0.02142 0.02156 0.02181 Eigenvalues --- 0.02201 0.02221 0.02256 0.02348 0.02404 Eigenvalues --- 0.02470 0.02572 0.02680 0.02734 0.03012 Eigenvalues --- 0.03259 0.03554 0.04138 0.04597 0.04818 Eigenvalues --- 0.04986 0.05180 0.05368 0.05427 0.05666 Eigenvalues --- 0.05797 0.05996 0.06525 0.06792 0.07446 Eigenvalues --- 0.07496 0.08137 0.08615 0.09721 0.11220 Eigenvalues --- 0.12359 0.13269 0.13924 0.14417 0.14676 Eigenvalues --- 0.14735 0.14951 0.15297 0.15582 0.15772 Eigenvalues --- 0.15820 0.15901 0.15999 0.16103 0.17007 Eigenvalues --- 0.17202 0.18240 0.18996 0.19616 0.20574 Eigenvalues --- 0.20625 0.21463 0.21769 0.22068 0.22413 Eigenvalues --- 0.22490 0.23103 0.23594 0.24177 0.24432 Eigenvalues --- 0.24633 0.24689 0.24991 0.26257 0.27404 Eigenvalues --- 0.28228 0.29122 0.29827 0.30186 0.30896 Eigenvalues --- 0.31747 0.33116 0.33211 0.33596 0.33972 Eigenvalues --- 0.34333 0.34520 0.34719 0.34942 0.35083 Eigenvalues --- 0.35439 0.35556 0.35632 0.35672 0.35743 Eigenvalues --- 0.35956 0.36055 0.36450 0.36566 0.37348 Eigenvalues --- 0.37669 0.38363 0.38788 0.39254 0.40525 Eigenvalues --- 0.40751 0.41690 0.42295 0.43942 0.44742 Eigenvalues --- 0.45272 0.45504 0.46043 0.46243 0.47390 Eigenvalues --- 0.47520 0.48585 0.49607 0.50122 0.50344 Eigenvalues --- 0.51420 0.51740 0.52977 0.53823 0.58114 Eigenvalues --- 0.61125 0.67216 1.28251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-3.83213612D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13705 0.37348 0.14381 0.28994 0.05572 Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13968 0.00000 0.00000 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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 0.000016 0.000004 NO Predicted change in Energy=-6.529435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992096 7.926218 6.673682 2 9 0 -2.014823 10.809381 2.836372 3 9 0 2.403538 9.481208 -0.007323 4 8 0 1.073324 8.394730 4.462042 5 7 0 1.118736 11.163823 5.087796 6 7 0 2.143254 10.900653 5.930124 7 7 0 2.713896 12.533221 4.472632 8 7 0 -0.509838 7.358278 6.485078 9 7 0 3.787399 4.284653 11.983391 10 6 0 3.070935 11.746344 5.522141 11 6 0 1.479632 12.132304 4.227405 12 6 0 -0.105587 10.394851 5.142207 13 6 0 -0.065292 9.168641 4.189080 14 6 0 -1.364275 8.316387 4.369066 15 6 0 -1.369618 7.100456 3.431406 16 6 0 -1.497271 7.857333 5.797622 17 6 0 -2.208361 7.236613 8.038619 18 6 0 -0.889755 7.008700 7.764418 19 6 0 2.997208 4.747633 11.271989 20 6 0 0.110846 6.432129 8.681619 21 6 0 -0.107487 6.402874 10.064229 22 6 0 0.833221 5.848449 10.917197 23 6 0 2.017878 5.319994 10.391904 24 6 0 2.251850 5.352251 9.013049 25 6 0 1.301856 5.905483 8.168712 26 6 0 0.057831 9.654019 2.747344 27 6 0 1.183255 9.331001 1.991456 28 6 0 1.306129 9.807511 0.696389 29 6 0 0.343032 10.607146 0.103593 30 6 0 -0.785384 10.935832 0.846450 31 6 0 -0.906444 10.458297 2.140044 32 1 0 4.037466 11.801957 6.002430 33 1 0 0.820416 12.509002 3.458611 34 1 0 0.916333 7.957444 5.317644 35 1 0 -2.220434 8.952053 4.132481 36 1 0 -2.756611 7.023034 8.943958 37 1 0 -1.010538 6.831367 10.484945 38 1 0 0.658938 5.831162 11.986851 39 1 0 3.171065 4.943636 8.609191 40 1 0 1.477156 5.927222 7.099636 41 1 0 1.959018 8.713469 2.423627 42 1 0 0.474322 10.962680 -0.911100 43 1 0 -1.570778 11.558125 0.434489 44 1 0 -0.944896 11.045767 4.894999 45 1 0 -0.214859 10.059234 6.173897 46 1 0 -0.487713 6.482559 3.612499 47 1 0 -2.263838 6.495555 3.598416 48 1 0 -1.361999 7.422329 2.387650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727353 5.419646 0.000000 4 O 4.651719 4.243819 4.788020 0.000000 5 N 5.467729 3.874756 5.517440 2.839279 0.000000 6 N 5.980967 5.183554 6.110306 3.095104 1.352187 7 N 7.656856 5.292424 5.429651 4.451820 2.190482 8 N 2.553376 5.242914 7.426026 2.770073 4.368846 9 N 9.349628 12.645387 13.141403 8.990530 10.099206 10 C 7.258082 5.827194 6.012590 4.043214 2.083043 11 C 6.608464 3.987018 5.080830 3.766909 1.344796 12 C 4.095303 3.022233 5.800699 2.419285 1.446805 13 C 4.035225 2.884877 4.878793 1.403529 2.488044 14 C 2.848383 2.997897 5.891181 2.440629 3.845752 15 C 3.718423 3.811362 5.632899 2.950478 5.044450 16 C 1.733991 4.213247 7.179880 2.946274 4.275537 17 C 1.718385 6.313913 9.541751 4.990250 5.932951 18 C 2.539957 6.324285 8.795398 4.084169 5.335108 19 C 8.192654 11.533641 12.246716 7.961032 9.107161 20 C 3.986522 7.605637 9.489522 4.752157 6.026635 21 C 4.705034 8.677393 10.826705 6.061873 6.995366 22 C 6.079276 9.900603 11.619293 6.943358 7.894089 23 C 6.761465 10.172616 11.207514 6.746069 7.943070 24 C 6.292608 9.280954 9.921614 5.599756 7.103937 25 C 4.975591 7.967586 8.991500 4.470792 6.097189 26 C 5.263410 2.374592 3.622209 2.357376 2.980393 27 C 6.428858 3.623147 2.346651 2.644331 3.598711 28 C 7.598818 4.075782 1.343872 4.028684 4.599908 29 C 7.840697 3.615033 2.350686 4.942084 5.074829 30 C 6.919826 2.342500 3.607504 4.794216 4.654747 31 C 5.596002 1.355226 4.064711 3.683676 3.645321 32 H 8.055227 6.902125 6.646257 4.771597 3.124541 33 H 6.773023 3.363699 4.866879 4.242414 2.133717 34 H 4.137104 4.783506 5.734886 0.973612 3.220972 35 H 2.847017 2.274168 6.228892 3.356793 4.117597 36 H 2.454659 7.224215 10.620508 6.052894 6.858165 37 H 4.432944 8.679507 11.347478 6.562160 7.241077 38 H 6.778574 10.754670 12.658067 7.960298 8.731875 39 H 7.115233 9.727582 9.768469 5.788732 7.436599 40 H 4.914431 7.362392 7.999867 3.634361 5.621205 41 H 6.572386 4.511610 2.587768 2.245258 3.715926 42 H 8.874969 4.501433 2.594888 5.985301 6.036761 43 H 7.357882 2.554768 4.505993 5.763639 5.389085 44 H 4.133562 2.332073 6.139431 3.359861 2.075978 45 H 3.537314 3.865445 6.737774 2.713012 2.044066 46 H 4.210335 4.653583 5.518546 2.610547 5.164437 47 H 3.469066 4.387689 6.610588 3.935653 5.954224 48 H 4.613154 3.478456 4.914687 3.343570 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420470 0.000000 9 N 9.116837 11.207265 7.625278 0.000000 10 C 1.319937 1.359456 5.744937 9.896358 0.000000 11 C 2.203772 1.320711 5.643262 11.272388 2.087475 12 C 2.435967 3.601449 3.344772 9.964520 3.472920 13 C 3.302843 4.373178 2.957472 9.972354 4.272883 14 C 4.627969 5.867188 2.474983 10.038554 5.724096 15 C 5.746769 6.875621 3.182861 10.375934 6.758251 16 C 4.746870 6.430665 1.302565 8.885691 6.005731 17 C 6.066919 8.062192 2.305054 7.760440 7.385209 18 C 5.264131 7.371735 1.379584 6.862648 6.569637 19 C 8.192950 10.340547 6.483005 1.159674 9.058043 20 C 5.627532 7.855874 2.463289 5.387986 6.854583 21 C 6.510506 8.763978 3.726259 4.831168 7.699715 22 C 7.218854 9.473940 4.871044 3.508474 8.300552 23 C 7.146116 9.356969 5.080083 2.595374 8.131513 24 C 6.348306 8.508537 4.247553 3.510072 7.330878 25 C 5.538137 7.718923 2.868357 4.832886 6.652040 26 C 4.004144 4.280316 4.423045 11.315667 4.599578 27 C 4.347241 4.330509 5.191420 11.492865 4.675784 28 C 5.411813 4.865318 6.542583 12.808399 5.491949 29 C 6.105359 5.330972 7.211511 13.891263 6.172511 30 C 5.867018 5.286379 6.683483 13.754272 6.114754 31 C 4.884777 4.780496 5.352264 12.531461 5.377471 32 H 2.098956 2.151015 6.376300 9.609594 1.080719 33 H 3.231882 2.148044 6.120378 12.211256 3.147164 34 H 3.246990 4.988287 1.938005 8.134162 4.363472 35 H 5.105911 6.106396 3.316771 10.932313 6.143110 36 H 6.937421 8.959987 3.347606 7.717573 8.244925 37 H 6.874001 9.084627 4.065375 5.634829 8.089799 38 H 8.036596 10.276377 5.828175 3.489838 9.088431 39 H 6.612099 8.655745 4.887883 3.492757 7.471060 40 H 5.152326 7.215947 2.524629 5.646797 6.236249 41 H 4.136815 4.399860 4.942385 10.693291 4.476101 42 H 7.042125 6.038780 8.286358 14.894308 6.981627 43 H 6.665456 5.967901 7.441367 14.662558 6.889495 44 H 3.260247 3.972111 4.039208 10.878997 4.124441 45 H 2.515573 4.194344 2.734777 9.116691 3.750676 46 H 5.640295 6.899322 3.003179 9.652937 6.634617 47 H 6.653135 7.873722 3.486205 10.574184 7.728603 48 H 6.077389 6.861581 4.185594 11.333117 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342388 1.553597 0.000000 14 C 4.761208 2.549913 1.563998 0.000000 15 C 5.837066 3.921435 2.559829 1.535487 0.000000 16 C 5.440856 2.967382 2.521408 1.506384 2.487597 17 C 7.217648 4.773399 4.810866 3.917143 4.684916 18 C 6.661515 4.353956 4.257713 3.669281 4.360467 19 C 10.318071 8.893405 8.893358 8.911166 9.277914 20 C 7.362445 5.317655 5.263310 4.931990 5.495741 21 C 8.331497 6.337365 6.493737 6.138072 6.787778 22 C 9.200979 7.409565 7.556359 7.334693 7.902980 23 C 9.203170 7.604118 7.591226 7.529403 7.943155 24 C 8.334737 6.780026 6.573025 6.590071 6.879389 25 C 7.371487 5.594199 5.324920 5.230490 5.568375 26 C 3.217763 2.512151 1.526222 2.538036 3.004369 27 C 3.596471 3.566528 2.532742 3.629378 3.683198 28 C 4.231175 4.701404 3.806290 4.779442 4.687012 29 C 4.541343 5.062999 4.350544 5.133881 5.128780 30 C 4.241780 4.382729 3.848984 4.427803 4.661914 31 C 3.585072 3.107793 2.563064 3.125049 3.627291 32 H 3.130872 4.459240 5.201463 6.632940 7.612545 33 H 1.080514 2.856853 3.532149 4.814543 5.835183 34 H 4.351481 2.648783 1.924641 2.495959 3.085108 35 H 4.879907 2.752052 2.166737 1.092269 2.154949 36 H 8.142253 5.731527 5.869897 4.953887 5.684890 37 H 8.570747 6.485539 6.781906 6.303522 7.067797 38 H 10.029304 8.262016 8.512843 8.264404 8.883793 39 H 8.587081 7.243768 6.918241 7.065651 7.216587 40 H 6.837599 5.127993 4.621394 4.608454 4.789208 41 H 3.895107 3.805301 2.724305 3.871264 3.833699 42 H 5.364970 6.107474 5.433378 6.185747 6.097069 43 H 4.901112 5.065827 4.698199 5.102197 5.375202 44 H 2.739449 1.090524 2.189892 2.811050 4.229418 45 H 3.310250 1.090397 2.180602 2.759727 4.196319 46 H 6.013999 4.218063 2.779555 2.168797 1.091947 47 H 6.795744 4.716551 3.511108 2.172221 1.092441 48 H 5.800296 4.242882 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035109 2.503617 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435700 2.792614 24 C 5.538079 4.939010 3.764649 2.454370 2.420719 25 C 4.155345 3.756389 2.486704 3.720909 1.399619 26 C 3.866603 6.243162 5.750362 10.265580 6.752703 27 C 4.883014 7.242769 6.558776 10.508377 7.369654 28 C 6.138797 8.536363 7.912792 11.845059 8.751331 29 C 6.585603 8.990815 8.553176 12.888430 9.542914 30 C 5.873504 8.211966 7.955598 12.700145 9.081654 31 C 4.526806 6.845979 6.597998 11.456117 7.748362 32 H 6.799656 7.999925 7.096296 8.866447 7.171572 33 H 5.699182 7.612362 7.191521 11.226137 8.044357 34 H 2.462902 4.205593 3.185713 7.077228 3.780439 35 H 2.119923 4.266239 4.328775 9.791502 5.699082 36 H 3.490189 1.079737 2.208319 6.610870 2.939438 37 H 4.822915 2.753818 2.728975 4.585130 2.160759 38 H 6.860113 5.077916 4.649085 2.674428 3.403840 39 H 6.179637 5.875502 4.633399 2.675656 3.403792 40 H 3.777272 4.022342 2.685851 4.594618 2.150442 41 H 4.905379 7.146768 6.288544 9.751882 6.912504 42 H 7.650968 10.058720 9.631161 13.907531 10.615002 43 H 6.516477 8.769537 8.653838 13.590464 9.854890 44 H 3.359459 5.097877 4.953233 9.791460 6.061249 45 H 2.575758 3.926631 3.505851 8.032497 4.421610 46 H 2.771998 4.808302 4.204389 8.591998 5.104585 47 H 2.697883 4.501961 4.416672 9.466655 5.610891 48 H 3.440267 5.717016 5.413292 10.251252 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008376 9.045999 9.003603 7.910625 6.707485 27 C 8.683871 9.587468 9.346246 8.140953 7.064470 28 C 10.067089 10.970995 10.707353 9.482118 8.429796 29 C 10.820959 11.824531 11.687962 10.518362 9.384622 30 C 10.294402 11.398303 11.424168 10.348648 9.125597 31 C 8.937421 10.065563 10.151208 9.126047 7.870803 32 H 7.926472 8.358611 8.084681 7.338322 6.851624 33 H 9.043229 9.999682 10.059141 9.171689 8.125472 34 H 5.098526 5.984126 5.823887 4.714516 3.533803 35 H 6.793268 8.061609 8.386628 7.535240 6.162733 36 H 2.942356 4.261480 5.271872 5.280243 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245489 9.034184 8.660980 7.402974 6.428269 42 H 11.899083 12.891578 12.727151 11.537992 10.426075 43 H 11.020423 12.176485 12.285881 11.256867 10.001130 44 H 6.998475 8.151116 8.472218 7.719693 6.495200 45 H 5.339960 6.428691 6.725852 6.025041 4.851119 46 H 6.463415 7.450206 7.320511 6.160255 4.928960 47 H 6.816537 7.973399 8.115819 7.142607 5.826660 48 H 7.844931 8.947025 8.939321 7.825665 6.543517 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571958 5.508181 6.292225 7.062061 7.112959 33 H 3.039468 3.519074 3.894078 3.886013 3.446279 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757145 4.038897 4.997517 5.053971 4.097896 36 H 7.296657 8.317845 9.606330 10.030240 9.206812 37 H 8.305374 9.121417 10.490005 11.129292 10.478450 38 H 10.017188 10.603381 11.987691 12.810997 12.339054 39 H 8.138869 8.185034 9.473527 10.602751 10.574501 40 H 5.903045 6.145372 7.489157 8.493088 8.325119 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748608 3.987482 4.922267 4.980835 4.053182 45 H 3.461189 4.469660 5.690331 6.120462 5.429146 46 H 3.332307 3.678796 4.772512 5.478575 5.250837 47 H 4.011280 4.743893 5.668816 5.992891 5.429107 48 H 2.669408 3.205982 3.958328 4.274004 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416051 0.000000 33 H 2.987651 4.161771 0.000000 34 H 4.435530 4.999069 4.917508 0.000000 35 H 2.822258 7.126007 4.727869 3.497594 0.000000 36 H 7.843303 8.811934 8.542834 5.245359 5.211422 37 H 9.099606 8.383439 9.217228 5.628666 6.805509 38 H 10.991834 9.103743 10.832843 7.004687 8.928711 39 H 9.428013 7.387992 9.449275 5.000114 8.073203 40 H 7.128096 6.501658 7.550377 2.758953 5.623681 41 H 3.366856 5.163966 4.095568 3.167665 4.521606 42 H 3.386797 7.822869 4.648147 6.929940 6.061521 43 H 2.135387 7.906569 3.970805 6.557121 4.570427 44 H 2.817158 5.159666 2.705659 3.630501 2.567502 45 H 4.112118 4.598777 3.800781 2.535800 3.068479 46 H 4.260276 7.381397 6.168703 2.655965 3.061226 47 H 4.435390 8.581586 6.759712 3.899532 2.514258 48 H 3.079926 7.835943 5.637742 3.749935 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727127 2.458309 0.000000 39 H 6.290731 4.956590 4.301984 0.000000 40 H 4.746273 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794624 10.072395 7.344515 5.464469 42 H 11.094229 12.212387 13.882496 11.581764 9.514904 43 H 9.715160 11.120602 13.085366 11.535264 9.242357 44 H 5.988219 7.000927 8.947556 8.244536 6.076699 45 H 4.832417 5.444021 7.240893 6.600339 4.559981 46 H 5.819318 6.901125 8.477552 6.381369 4.040945 47 H 5.394060 7.007697 8.907855 7.553443 5.155249 48 H 6.714876 8.126435 9.937839 8.087037 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469901 5.977614 4.533254 0.000000 45 H 4.538871 7.175540 6.084900 1.772508 0.000000 46 H 3.518078 6.438940 6.085569 4.762005 4.407699 47 H 4.912411 6.912920 6.010023 4.911738 4.850900 48 H 3.563354 5.175704 4.578563 4.426068 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413006467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988470739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000004 -0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3438 1029. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2209 1158. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000000147 0.000001431 0.000000801 2 9 0.000000300 0.000001603 0.000001067 3 9 -0.000001011 0.000000197 -0.000000330 4 8 -0.000000334 -0.000000134 -0.000000183 5 7 0.000001076 -0.000000278 0.000000407 6 7 0.000001174 -0.000000700 0.000000226 7 7 0.000001692 -0.000001176 0.000000049 8 7 -0.000000329 0.000000059 -0.000000097 9 7 -0.000000047 -0.000002871 -0.000001812 10 6 0.000001540 -0.000001327 -0.000000296 11 6 0.000001474 -0.000000248 0.000000257 12 6 0.000000777 0.000000210 0.000000548 13 6 -0.000000015 0.000000362 0.000000172 14 6 -0.000000356 0.000001024 0.000000494 15 6 -0.000001219 0.000001184 0.000000179 16 6 -0.000000303 0.000000895 0.000000362 17 6 0.000000066 0.000000724 0.000000516 18 6 -0.000000083 0.000000130 0.000000070 19 6 -0.000000253 -0.000002416 -0.000001295 20 6 0.000000001 -0.000000553 -0.000000387 21 6 0.000000316 -0.000000659 -0.000000180 22 6 0.000000177 -0.000001227 -0.000000684 23 6 -0.000000191 -0.000001698 -0.000001276 24 6 -0.000000568 -0.000001595 -0.000001118 25 6 -0.000000518 -0.000001035 -0.000000776 26 6 -0.000000190 0.000000605 0.000000255 27 6 -0.000000567 0.000000335 -0.000000019 28 6 -0.000000712 0.000000440 -0.000000043 29 6 -0.000000447 0.000001008 0.000000368 30 6 -0.000000215 0.000001358 0.000000781 31 6 0.000000049 0.000001184 0.000000664 32 1 0.000001679 -0.000001840 -0.000000359 33 1 0.000001315 0.000000130 0.000000585 34 1 -0.000000323 -0.000000246 -0.000000295 35 1 -0.000000163 0.000001445 0.000000812 36 1 0.000000254 0.000000801 0.000000557 37 1 0.000000584 -0.000000303 0.000000063 38 1 0.000000540 -0.000001375 -0.000000572 39 1 -0.000000827 -0.000002010 -0.000001478 40 1 -0.000000787 -0.000000901 -0.000000798 41 1 -0.000000725 -0.000000115 -0.000000393 42 1 -0.000000604 0.000001172 0.000000427 43 1 0.000000009 0.000001834 0.000001075 44 1 0.000001011 0.000000741 0.000000827 45 1 0.000000923 0.000000132 0.000000433 46 1 -0.000001477 0.000000761 -0.000000176 47 1 -0.000001457 0.000001573 0.000000333 48 1 -0.000001381 0.000001367 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000896 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 0.000000500 RMS 0.000000128 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= -4.23D-11 DEPred=-6.53D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00241 0.00354 0.00538 0.00829 Eigenvalues --- 0.00835 0.00981 0.01196 0.01431 0.01563 Eigenvalues --- 0.01690 0.01768 0.01920 0.01990 0.01992 Eigenvalues --- 0.02064 0.02114 0.02146 0.02169 0.02197 Eigenvalues --- 0.02223 0.02234 0.02314 0.02356 0.02403 Eigenvalues --- 0.02447 0.02595 0.02878 0.02901 0.03066 Eigenvalues --- 0.03268 0.03678 0.03885 0.04421 0.04755 Eigenvalues --- 0.04868 0.05261 0.05347 0.05479 0.05553 Eigenvalues --- 0.05966 0.06385 0.06733 0.07206 0.07709 Eigenvalues --- 0.07948 0.08350 0.09183 0.09489 0.11061 Eigenvalues --- 0.12219 0.12783 0.13708 0.14141 0.14580 Eigenvalues --- 0.14867 0.15028 0.15123 0.15333 0.15628 Eigenvalues --- 0.15805 0.15893 0.15958 0.16082 0.16832 Eigenvalues --- 0.17207 0.18481 0.19299 0.20401 0.20821 Eigenvalues --- 0.21066 0.21532 0.21898 0.22019 0.22465 Eigenvalues --- 0.22672 0.23216 0.23548 0.24156 0.24381 Eigenvalues --- 0.24757 0.25282 0.25681 0.26704 0.27030 Eigenvalues --- 0.28417 0.29270 0.29700 0.30649 0.31053 Eigenvalues --- 0.32067 0.32263 0.33135 0.33691 0.33900 Eigenvalues --- 0.34045 0.34428 0.34858 0.34880 0.35149 Eigenvalues --- 0.35426 0.35532 0.35608 0.35751 0.35823 Eigenvalues --- 0.35944 0.36214 0.36520 0.36823 0.37457 Eigenvalues --- 0.37836 0.38121 0.38608 0.39268 0.40636 Eigenvalues --- 0.41442 0.42334 0.43026 0.44337 0.45303 Eigenvalues --- 0.45617 0.45981 0.46567 0.46904 0.47664 Eigenvalues --- 0.48029 0.49363 0.49904 0.50834 0.52283 Eigenvalues --- 0.52548 0.53909 0.56635 0.58378 0.61230 Eigenvalues --- 0.66292 0.81556 1.47398 Eigenvalue 1 is 4.44D-07 Eigenvector: D68 D76 D66 D64 D6 1 -0.24650 0.22626 -0.21548 -0.21358 0.21094 D7 D75 D67 D5 D19 1 0.20208 0.19150 -0.18287 0.17614 0.15776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-1.22344752D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.48182 0.26400 0.14409 0.36379 -0.25371 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 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 0.000012 0.000004 NO Predicted change in Energy=-1.324342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926227 6.673688 2 9 0 -2.014836 10.809364 2.836358 3 9 0 2.403556 9.481227 -0.007307 4 8 0 1.073319 8.394736 4.462048 5 7 0 1.118728 11.163824 5.087799 6 7 0 2.143238 10.900657 5.930137 7 7 0 2.713902 12.533204 4.472632 8 7 0 -0.509839 7.358278 6.485078 9 7 0 3.787405 4.284644 11.983379 10 6 0 3.070928 11.746337 5.522153 11 6 0 1.479638 12.132293 4.227399 12 6 0 -0.105598 10.394857 5.142204 13 6 0 -0.065298 9.168644 4.189081 14 6 0 -1.364279 8.316385 4.369067 15 6 0 -1.369619 7.100455 3.431407 16 6 0 -1.497273 7.857333 5.797623 17 6 0 -2.208358 7.236623 8.038624 18 6 0 -0.889753 7.008705 7.764419 19 6 0 2.997212 4.747626 11.271980 20 6 0 0.110848 6.432131 8.681618 21 6 0 -0.107480 6.402882 10.064229 22 6 0 0.833230 5.848455 10.917195 23 6 0 2.017881 5.319991 10.391899 24 6 0 2.251847 5.352242 9.013043 25 6 0 1.301852 5.905477 8.168708 26 6 0 0.057829 9.654019 2.747344 27 6 0 1.183261 9.331011 1.991464 28 6 0 1.306139 9.807521 0.696397 29 6 0 0.343038 10.607147 0.103594 30 6 0 -0.785385 10.935823 0.846443 31 6 0 -0.906450 10.458288 2.140037 32 1 0 4.037456 11.801949 6.002448 33 1 0 0.820431 12.508984 3.458594 34 1 0 0.916330 7.957451 5.317650 35 1 0 -2.220439 8.952051 4.132482 36 1 0 -2.756605 7.023048 8.943966 37 1 0 -1.010527 6.831382 10.484947 38 1 0 0.658952 5.831173 11.986850 39 1 0 3.171058 4.943620 8.609182 40 1 0 1.477148 5.927213 7.099631 41 1 0 1.959027 8.713487 2.423641 42 1 0 0.474332 10.962681 -0.911098 43 1 0 -1.570783 11.558108 0.434476 44 1 0 -0.944904 11.045774 4.894988 45 1 0 -0.214876 10.059243 6.173895 46 1 0 -0.487713 6.482560 3.612499 47 1 0 -2.263838 6.495551 3.598417 48 1 0 -1.362002 7.422327 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727357 5.419647 0.000000 4 O 4.651714 4.243819 4.788019 0.000000 5 N 5.467718 3.874772 5.517429 2.839274 0.000000 6 N 5.980948 5.183570 6.110303 3.095102 1.352188 7 N 7.656846 5.292446 5.429617 4.451803 2.190482 8 N 2.553376 5.242916 7.426025 2.770070 4.368844 9 N 9.349628 12.645393 13.141387 8.990525 10.099207 10 C 7.258066 5.827214 6.012574 4.043204 2.083043 11 C 6.608458 3.987040 5.080798 3.766894 1.344796 12 C 4.095295 3.022240 5.800693 2.419285 1.446805 13 C 4.035220 2.884878 4.878794 1.403529 2.488043 14 C 2.848383 2.997893 5.891187 2.440629 3.845752 15 C 3.718428 3.811351 5.632911 2.950480 5.044450 16 C 1.733991 4.213247 7.179883 2.946270 4.275534 17 C 1.718385 6.313914 9.541751 4.990244 5.932941 18 C 2.539957 6.324288 8.795396 4.084164 5.335102 19 C 8.192654 11.533647 12.246702 7.961027 9.107162 20 C 3.986522 7.605641 9.489517 4.752152 6.026631 21 C 4.705035 8.677397 10.826696 6.061865 6.995357 22 C 6.079276 9.900608 11.619282 6.943351 7.894081 23 C 6.761465 10.172622 11.207503 6.746065 7.943069 24 C 6.292607 9.280959 9.921605 5.599755 7.103942 25 C 4.975590 7.967590 8.991494 4.470791 6.097192 26 C 5.263408 2.374592 3.622209 2.357376 2.980394 27 C 6.428859 3.623148 2.346651 2.644330 3.598702 28 C 7.598820 4.075782 1.343872 4.028683 4.599901 29 C 7.840700 3.615033 2.350686 4.942084 5.074829 30 C 6.919828 2.342499 3.607504 4.794216 4.654754 31 C 5.596002 1.355226 4.064711 3.683676 3.645330 32 H 8.055207 6.902145 6.646243 4.771587 3.124541 33 H 6.773023 3.363723 4.866834 4.242395 2.133716 34 H 4.137099 4.783509 5.734885 0.973612 3.220967 35 H 2.847015 2.274164 6.228901 3.356792 4.117598 36 H 2.454659 7.224216 10.620508 6.052887 6.858153 37 H 4.432944 8.679511 11.347469 6.562150 7.241063 38 H 6.778575 10.754675 12.658054 7.960289 8.731865 39 H 7.115232 9.727587 9.768461 5.788733 7.436608 40 H 4.914429 7.362395 7.999864 3.634363 5.621213 41 H 6.572387 4.511610 2.587767 2.245258 3.715911 42 H 8.874973 4.501432 2.594888 5.985301 6.036760 43 H 7.357883 2.554767 4.505993 5.763639 5.389095 44 H 4.133562 2.332081 6.139421 3.359861 2.075979 45 H 3.537300 3.865449 6.737771 2.713015 2.044066 46 H 4.210341 4.653573 5.518554 2.610550 5.164436 47 H 3.469074 4.387678 6.610603 3.935654 5.954224 48 H 4.613158 3.478441 4.914704 3.343575 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460407 6.420460 0.000000 9 N 9.116833 11.207251 7.625277 0.000000 10 C 1.319937 1.359457 5.744927 9.896345 0.000000 11 C 2.203772 1.320710 5.643257 11.272382 2.087475 12 C 2.435967 3.601449 3.344777 9.964529 3.472920 13 C 3.302845 4.373171 2.957472 9.972354 4.272880 14 C 4.627967 5.867184 2.474983 10.038552 5.724093 15 C 5.746769 6.875614 3.182860 10.375929 6.758247 16 C 4.746862 6.430658 1.302565 8.885690 6.005722 17 C 6.066898 8.062179 2.305054 7.760441 7.385189 18 C 5.264117 7.371723 1.379584 6.862648 6.569621 19 C 8.192945 10.340533 6.483004 1.159675 9.058030 20 C 5.627520 7.855861 2.463289 5.387986 6.854567 21 C 6.510486 8.763961 3.726258 4.831169 7.699691 22 C 7.218838 9.473922 4.871044 3.508476 8.300530 23 C 7.146109 9.356956 5.080082 2.595374 8.131498 24 C 6.348308 8.508528 4.247552 3.510071 7.330871 25 C 5.538137 7.718914 2.868356 4.832886 6.652032 26 C 4.004150 4.280310 4.423045 11.315664 4.599579 27 C 4.347240 4.330485 5.191419 11.492856 4.675773 28 C 5.411813 4.865295 6.542583 12.808388 5.491941 29 C 6.105365 5.330965 7.211511 13.891256 6.172513 30 C 5.867028 5.286387 6.683484 13.754269 6.114765 31 C 4.884788 4.780505 5.352265 12.531462 5.377483 32 H 2.098956 2.151016 6.376287 9.609575 1.080719 33 H 3.231882 2.148044 6.120375 12.211251 3.147164 34 H 3.246984 4.988270 1.938002 8.134158 4.363459 35 H 5.105909 6.106397 3.316771 10.932312 6.143109 36 H 6.937397 8.959972 3.347606 7.717574 8.244902 37 H 6.873975 9.084607 4.065374 5.634831 8.089770 38 H 8.036575 10.276357 5.828174 3.489840 9.088405 39 H 6.612109 8.655740 4.887882 3.492755 7.471060 40 H 5.152334 7.215942 2.524627 5.646796 6.236248 41 H 4.136806 4.399823 4.942384 10.693278 4.476079 42 H 7.042130 6.038772 8.286358 14.894299 6.981629 43 H 6.665470 5.967917 7.441368 14.662558 6.889511 44 H 3.260248 3.972115 4.039219 10.879012 4.124443 45 H 2.515572 4.194345 2.734785 9.116707 3.750675 46 H 5.640296 6.899309 3.003178 9.652931 6.634611 47 H 6.653134 7.873716 3.486204 10.574177 7.728599 48 H 6.077393 6.861575 4.185593 11.333113 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761206 2.549914 1.563998 0.000000 15 C 5.837060 3.921436 2.559830 1.535487 0.000000 16 C 5.440853 2.967383 2.521407 1.506383 2.487597 17 C 7.217641 4.773394 4.810862 3.917143 4.684920 18 C 6.661508 4.353957 4.257711 3.669281 4.360468 19 C 10.318065 8.893413 8.893358 8.911165 9.277909 20 C 7.362439 5.317659 5.263309 4.931989 5.495740 21 C 8.331487 6.337365 6.493734 6.138071 6.787778 22 C 9.200970 7.409568 7.556357 7.334693 7.902979 23 C 9.203164 7.604126 7.591226 7.529402 7.943152 24 C 8.334734 6.780037 6.573028 6.590070 6.879384 25 C 7.371483 5.594209 5.324922 5.230489 5.568371 26 C 3.217755 2.512151 1.526222 2.538038 3.004370 27 C 3.596446 3.566523 2.532742 3.629383 3.683207 28 C 4.231151 4.701400 3.806290 4.779447 4.687021 29 C 4.541332 5.062996 4.350544 5.133885 5.128784 30 C 4.241784 4.382729 3.848984 4.427804 4.661912 31 C 3.585079 3.107796 2.563065 3.125049 3.627286 32 H 3.130872 4.459240 5.201460 6.632935 7.612540 33 H 1.080514 2.856852 3.532139 4.814541 5.835174 34 H 4.351467 2.648785 1.924643 2.495961 3.085112 35 H 4.879910 2.752050 2.166736 1.092269 2.154949 36 H 8.142245 5.731521 5.869893 4.953887 5.684895 37 H 8.570735 6.485535 6.781901 6.303521 7.067799 38 H 10.029293 8.262017 8.512840 8.264403 8.883793 39 H 8.587080 7.243783 6.918245 7.065649 7.216580 40 H 6.837598 5.128006 4.621398 4.608453 4.789201 41 H 3.895073 3.805294 2.724305 3.871270 3.833712 42 H 5.364959 6.107471 5.433378 6.185751 6.097073 43 H 4.901124 5.065829 4.698200 5.102197 5.375196 44 H 2.739453 1.090525 2.189892 2.811055 4.229420 45 H 3.310252 1.090397 2.180602 2.759725 4.196319 46 H 6.013989 4.218066 2.779556 2.168797 1.091947 47 H 6.795740 4.716552 3.511108 2.172221 1.092441 48 H 5.800291 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614201 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717084 3.035110 2.503617 3.719899 1.400048 22 C 5.973010 4.411852 3.775559 2.453674 2.420809 23 C 6.316786 5.203122 4.267287 1.435700 2.792614 24 C 5.538078 4.939009 3.764649 2.454369 2.420719 25 C 4.155344 3.756388 2.486704 3.720908 1.399619 26 C 3.866603 6.243160 5.750360 10.265577 6.752702 27 C 4.883015 7.242768 6.558773 10.508369 7.369650 28 C 6.138799 8.536363 7.912790 11.845050 8.751328 29 C 6.585605 8.990815 8.553175 12.888424 9.542912 30 C 5.873506 8.211967 7.955599 12.700143 9.081655 31 C 4.526806 6.845979 6.597998 11.456117 7.748363 32 H 6.799645 7.999901 7.096275 8.866428 7.171551 33 H 5.699181 7.612361 7.191518 11.226132 8.044354 34 H 2.462900 4.205588 3.185708 7.077223 3.780434 35 H 2.119922 4.266238 4.328774 9.791501 5.699082 36 H 3.490189 1.079737 2.208319 6.610870 2.939438 37 H 4.822914 2.753819 2.728975 4.585132 2.160759 38 H 6.860113 5.077917 4.649084 2.674430 3.403839 39 H 6.179635 5.875501 4.633399 2.675655 3.403791 40 H 3.777270 4.022340 2.685850 4.594618 2.150442 41 H 4.905381 7.146766 6.288541 9.751871 6.912498 42 H 7.650971 10.058721 9.631161 13.907524 10.614999 43 H 6.516478 8.769539 8.653840 13.590465 9.854891 44 H 3.359466 5.097882 4.953242 9.791474 6.061261 45 H 2.575757 3.926623 3.505853 8.032512 4.421619 46 H 2.771999 4.808306 4.204391 8.591993 5.104585 47 H 2.697884 4.501967 4.416674 9.466649 5.610890 48 H 3.440268 5.717019 5.413293 10.251247 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008372 9.045995 9.003601 7.910624 6.707485 27 C 8.683864 9.587461 9.346239 8.140949 7.064467 28 C 10.067083 10.970987 10.707346 9.482113 8.429792 29 C 10.820955 11.824526 11.687957 10.518358 9.384620 30 C 10.294401 11.398302 11.424168 10.348648 9.125596 31 C 8.937421 10.065563 10.151209 9.126048 7.870805 32 H 7.926442 8.358582 8.084661 7.338311 6.851613 33 H 9.043225 9.999677 10.059137 9.171685 8.125469 34 H 5.098518 5.984119 5.823883 4.714515 3.533802 35 H 6.793268 8.061609 8.386627 7.535240 6.162732 36 H 2.942356 4.261480 5.271871 5.280242 4.280311 37 H 1.084486 2.133641 3.385885 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245480 9.034174 8.660971 7.402968 6.428265 42 H 11.899079 12.891572 12.727146 11.537987 10.426072 43 H 11.020425 12.176486 12.285882 11.256868 10.001131 44 H 6.998484 8.151127 8.472232 7.719708 6.495214 45 H 5.339963 6.428698 6.725866 6.025059 4.851135 46 H 6.463416 7.450205 7.320507 6.160249 4.928956 47 H 6.816538 7.973398 8.115815 7.142600 5.826653 48 H 7.844932 8.947024 8.939319 7.825661 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571960 5.508172 6.292218 7.062064 7.112971 33 H 3.039452 3.519039 3.894040 3.885990 3.446276 34 H 3.197161 3.608522 4.993064 5.876728 5.635444 35 H 2.757149 4.038903 4.997525 5.053978 4.097900 36 H 7.296655 8.317844 9.606330 10.030241 9.206813 37 H 8.305370 9.121409 10.489998 11.129287 10.478449 38 H 10.017183 10.603372 11.987681 12.810991 12.339053 39 H 8.138869 8.185031 9.473522 10.602747 10.574500 40 H 5.903046 6.145371 7.489155 8.493087 8.325118 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987474 4.922258 4.980828 4.053178 45 H 3.461188 4.469658 5.690328 6.120459 5.429145 46 H 3.332306 3.678802 4.772518 5.478575 5.250832 47 H 4.011281 4.743903 5.668826 5.992897 5.429107 48 H 2.669409 3.205994 3.958341 4.274009 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416062 0.000000 33 H 2.987653 4.161771 0.000000 34 H 4.435531 4.999054 4.917493 0.000000 35 H 2.822261 7.126005 4.727874 3.497595 0.000000 36 H 7.843303 8.811906 8.542833 5.245353 5.211421 37 H 9.099605 8.383404 9.217224 5.628656 6.805508 38 H 10.991833 9.103709 10.832838 7.004679 8.928710 39 H 9.428015 7.387989 9.449272 5.000116 8.073202 40 H 7.128097 6.501655 7.550374 2.758957 5.623679 41 H 3.366856 5.163945 4.095526 3.167664 4.521613 42 H 3.386797 7.822873 4.648123 6.929940 6.061528 43 H 2.135387 7.906587 3.970813 6.557122 4.570431 44 H 2.817157 5.159669 2.705664 3.630505 2.567505 45 H 4.112119 4.598777 3.800783 2.535806 3.068472 46 H 4.260270 7.381390 6.168689 2.655971 3.061226 47 H 4.435387 8.581581 6.759707 3.899536 2.514259 48 H 3.079919 7.835943 5.637732 3.749940 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336696 0.000000 38 H 4.727127 2.458310 0.000000 39 H 6.290730 4.956591 4.301984 0.000000 40 H 4.746271 4.297256 4.956165 2.472959 0.000000 41 H 8.222494 8.794614 10.072383 7.344510 5.464469 42 H 11.094231 12.212383 13.882489 11.581759 9.514902 43 H 9.715162 11.120602 13.085367 11.535264 9.242357 44 H 5.988223 7.000932 8.947565 8.244553 6.076714 45 H 4.832407 5.444016 7.240897 6.600361 4.560001 46 H 5.819324 6.901127 8.477552 6.381361 4.040938 47 H 5.394067 7.007701 8.907856 7.553432 5.155238 48 H 6.714880 8.126436 9.937839 8.087031 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469892 5.977606 4.533252 0.000000 45 H 4.538868 7.175538 6.084900 1.772509 0.000000 46 H 3.518090 6.438940 6.085562 4.762008 4.407703 47 H 4.912425 6.912926 6.010019 4.911741 4.850899 48 H 3.563372 5.175710 4.578555 4.426068 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419554574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4995018526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000030 0.000001152 0.000000791 2 9 0.000000395 0.000001651 0.000001171 3 9 -0.000001125 0.000000153 -0.000000325 4 8 -0.000000219 0.000000025 -0.000000594 5 7 0.000001394 -0.000000580 0.000000520 6 7 0.000000883 -0.000000923 -0.000000255 7 7 0.000001934 -0.000000651 0.000000211 8 7 -0.000000568 0.000000176 -0.000000110 9 7 -0.000000518 -0.000002749 -0.000002070 10 6 0.000001426 -0.000001528 -0.000000356 11 6 0.000000988 -0.000000359 0.000000392 12 6 0.000000968 0.000000248 0.000000488 13 6 0.000000231 0.000000176 0.000000257 14 6 -0.000000221 0.000001329 0.000000387 15 6 -0.000001479 0.000001153 0.000000182 16 6 -0.000000109 0.000000915 0.000000697 17 6 0.000000024 0.000000694 0.000000574 18 6 -0.000000092 0.000000168 0.000000026 19 6 0.000000047 -0.000002379 -0.000000970 20 6 0.000000020 -0.000000464 -0.000000569 21 6 0.000000310 -0.000000756 -0.000000104 22 6 0.000000247 -0.000001412 -0.000000672 23 6 -0.000000125 -0.000001784 -0.000001490 24 6 -0.000000727 -0.000001446 -0.000001016 25 6 -0.000000359 -0.000001018 -0.000000809 26 6 0.000000094 0.000000541 0.000000231 27 6 -0.000000760 0.000000287 0.000000049 28 6 -0.000000708 0.000000343 -0.000000090 29 6 -0.000000372 0.000000960 0.000000255 30 6 -0.000000183 0.000001513 0.000000847 31 6 -0.000000043 0.000001202 0.000000697 32 1 0.000001682 -0.000001764 -0.000000299 33 1 0.000001319 0.000000306 0.000000626 34 1 -0.000000577 -0.000000218 -0.000000248 35 1 -0.000000198 0.000001373 0.000000760 36 1 0.000000221 0.000000780 0.000000489 37 1 0.000000610 -0.000000338 0.000000138 38 1 0.000000509 -0.000001433 -0.000000531 39 1 -0.000000746 -0.000001953 -0.000001483 40 1 -0.000000749 -0.000000898 -0.000000695 41 1 -0.000000774 -0.000000240 -0.000000379 42 1 -0.000000608 0.000001164 0.000000418 43 1 -0.000000002 0.000001924 0.000001099 44 1 0.000001118 0.000000686 0.000000936 45 1 0.000000865 0.000000186 0.000000371 46 1 -0.000001341 0.000000727 -0.000000118 47 1 -0.000001357 0.000001672 0.000000315 48 1 -0.000001357 0.000001386 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002749 RMS 0.000000907 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 0.000000472 RMS 0.000000126 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= -9.55D-12 DEPred=-1.32D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00024 0.00151 0.00256 0.00354 Eigenvalues --- 0.00645 0.00749 0.00950 0.01292 0.01396 Eigenvalues --- 0.01421 0.01661 0.01727 0.01760 0.01916 Eigenvalues --- 0.01948 0.01992 0.02073 0.02108 0.02134 Eigenvalues --- 0.02143 0.02186 0.02224 0.02252 0.02295 Eigenvalues --- 0.02348 0.02413 0.02522 0.02721 0.03052 Eigenvalues --- 0.03156 0.03339 0.03799 0.03981 0.04410 Eigenvalues --- 0.04454 0.04770 0.04868 0.05053 0.05419 Eigenvalues --- 0.05573 0.05730 0.06117 0.06586 0.06768 Eigenvalues --- 0.07040 0.08321 0.09052 0.09622 0.10705 Eigenvalues --- 0.11561 0.12146 0.13112 0.13611 0.13777 Eigenvalues --- 0.14291 0.14408 0.14654 0.15184 0.15395 Eigenvalues --- 0.15604 0.15755 0.15914 0.15961 0.16287 Eigenvalues --- 0.16872 0.17219 0.18265 0.18627 0.20059 Eigenvalues --- 0.20303 0.20363 0.21026 0.21534 0.22147 Eigenvalues --- 0.22303 0.22660 0.23190 0.23486 0.23780 Eigenvalues --- 0.24485 0.24579 0.24953 0.25784 0.27363 Eigenvalues --- 0.28017 0.28470 0.29205 0.29806 0.30428 Eigenvalues --- 0.31413 0.31690 0.32516 0.33061 0.33330 Eigenvalues --- 0.33916 0.34311 0.34527 0.34893 0.35024 Eigenvalues --- 0.35187 0.35339 0.35491 0.35569 0.35634 Eigenvalues --- 0.35783 0.35811 0.36097 0.36449 0.36643 Eigenvalues --- 0.37493 0.37928 0.38464 0.38797 0.39840 Eigenvalues --- 0.41029 0.41855 0.42325 0.43348 0.43892 Eigenvalues --- 0.44816 0.45229 0.46446 0.46973 0.47554 Eigenvalues --- 0.47976 0.48091 0.49154 0.50414 0.50598 Eigenvalues --- 0.51675 0.52678 0.54608 0.56040 0.57750 Eigenvalues --- 0.61855 0.65359 1.22067 Eigenvalue 1 is 1.03D-10 Eigenvector: D67 D65 D63 D68 D66 1 -0.33015 -0.32439 -0.30588 -0.20691 -0.20116 D64 D75 D42 D43 D44 1 -0.18264 0.16929 0.16494 0.15718 0.15709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-8.45752662D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13810 0.20985 0.13512 0.29553 0.22140 Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13969 0.00000 0.00000 -0.00001 -0.00001 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 -0.00001 -0.00102 D116 3.13970 0.00000 0.00000 -0.00001 -0.00001 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00001 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.415455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926194 6.673678 2 9 0 -2.014828 10.809373 2.836371 3 9 0 2.403543 9.481221 -0.007320 4 8 0 1.073321 8.394727 4.462047 5 7 0 1.118739 11.163823 5.087796 6 7 0 2.143252 10.900662 5.930134 7 7 0 2.713903 12.533218 4.472631 8 7 0 -0.509835 7.358284 6.485078 9 7 0 3.787396 4.284655 11.983392 10 6 0 3.070935 11.746351 5.522150 11 6 0 1.479642 12.132296 4.227399 12 6 0 -0.105586 10.394853 5.142205 13 6 0 -0.065296 9.168641 4.189080 14 6 0 -1.364277 8.316387 4.369066 15 6 0 -1.369620 7.100457 3.431404 16 6 0 -1.497273 7.857331 5.797622 17 6 0 -2.208366 7.236591 8.038614 18 6 0 -0.889756 7.008694 7.764415 19 6 0 2.997210 4.747644 11.271992 20 6 0 0.110848 6.432129 8.681616 21 6 0 -0.107474 6.402902 10.064230 22 6 0 0.833235 5.848477 10.917200 23 6 0 2.017880 5.320000 10.391905 24 6 0 2.251842 5.352232 9.013048 25 6 0 1.301847 5.905459 8.168709 26 6 0 0.057829 9.654015 2.747342 27 6 0 1.183252 9.330998 1.991454 28 6 0 1.306128 9.807516 0.696390 29 6 0 0.343035 10.607157 0.103597 30 6 0 -0.785384 10.935836 0.846452 31 6 0 -0.906449 10.458291 2.140042 32 1 0 4.037460 11.801973 6.002450 33 1 0 0.820433 12.508989 3.458598 34 1 0 0.916321 7.957437 5.317646 35 1 0 -2.220436 8.952053 4.132482 36 1 0 -2.756619 7.022995 8.943947 37 1 0 -1.010516 6.831411 10.484947 38 1 0 0.658960 5.831207 11.986855 39 1 0 3.171049 4.943599 8.609190 40 1 0 1.477139 5.927175 7.099631 41 1 0 1.959015 8.713465 2.423625 42 1 0 0.474330 10.962702 -0.911091 43 1 0 -1.570777 11.558132 0.434493 44 1 0 -0.944892 11.045770 4.894996 45 1 0 -0.214864 10.059235 6.173896 46 1 0 -0.487708 6.482566 3.612486 47 1 0 -2.263834 6.495550 3.598421 48 1 0 -1.362015 7.422333 2.387649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898235 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651719 4.243819 4.788026 0.000000 5 N 5.467748 3.874763 5.517433 2.839282 0.000000 6 N 5.980984 5.183563 6.110312 3.095116 1.352188 7 N 7.656876 5.292436 5.429638 4.451823 2.190483 8 N 2.553377 5.242908 7.426026 2.770064 4.368842 9 N 9.349624 12.645385 13.141405 8.990525 10.099205 10 C 7.258101 5.827205 6.012592 4.043225 2.083044 11 C 6.608484 3.987029 5.080810 3.766906 1.344795 12 C 4.095321 3.022234 5.800695 2.419286 1.446806 13 C 4.035231 2.884875 4.878795 1.403532 2.488048 14 C 2.848385 2.997891 5.891185 2.440628 3.845756 15 C 3.718417 3.811353 5.632905 2.950478 5.044453 16 C 1.733992 4.213244 7.179884 2.946270 4.275542 17 C 1.718384 6.313918 9.541756 4.990249 5.932968 18 C 2.539955 6.324284 8.795400 4.084164 5.335114 19 C 8.192650 11.533637 12.246716 7.961025 9.107156 20 C 3.986520 7.605633 9.489522 4.752148 6.026634 21 C 4.705034 8.677381 10.826697 6.061856 6.995346 22 C 6.079275 9.900593 11.619287 6.943345 7.894072 23 C 6.761462 10.172612 11.207514 6.746062 7.943066 24 C 6.292605 9.280960 9.921623 5.599759 7.103951 25 C 4.975588 7.967593 8.991510 4.470797 6.097208 26 C 5.263416 2.374591 3.622209 2.357380 2.980398 27 C 6.428862 3.623147 2.346651 2.644337 3.598714 28 C 7.598823 4.075780 1.343873 4.028690 4.599906 29 C 7.840705 3.615033 2.350687 4.942090 5.074824 30 C 6.919834 2.342499 3.607504 4.794220 4.654746 31 C 5.596009 1.355226 4.064711 3.683679 3.645327 32 H 8.055243 6.902137 6.646270 4.771614 3.124542 33 H 6.773046 3.363713 4.866847 4.242407 2.133716 34 H 4.137096 4.783503 5.734894 0.973613 3.220981 35 H 2.847020 2.274164 6.228898 3.356793 4.117602 36 H 2.454657 7.224223 10.620514 6.052893 6.858189 37 H 4.432945 8.679489 11.347465 6.562138 7.241047 38 H 6.778574 10.754656 12.658056 7.960280 8.731850 39 H 7.115231 9.727593 9.768486 5.788743 7.436624 40 H 4.914430 7.362410 7.999889 3.634382 5.621247 41 H 6.572389 4.511610 2.587768 2.245265 3.715929 42 H 8.874978 4.501432 2.594890 5.985307 6.036751 43 H 7.357891 2.554767 4.505994 5.763642 5.389082 44 H 4.133585 2.332077 6.139424 3.359860 2.075977 45 H 3.537328 3.865443 6.737773 2.713012 2.044071 46 H 4.210337 4.653570 5.518538 2.610540 5.164434 47 H 3.469051 4.387687 6.610598 3.935647 5.954226 48 H 4.613144 3.478442 4.914705 3.343581 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460412 6.420465 0.000000 9 N 9.116836 11.207262 7.625277 0.000000 10 C 1.319938 1.359456 5.744935 9.896357 0.000000 11 C 2.203771 1.320711 5.643255 11.272384 2.087474 12 C 2.435970 3.601451 3.344769 9.964521 3.472923 13 C 3.302855 4.373183 2.957467 9.972354 4.272893 14 C 4.627977 5.867192 2.474983 10.038555 5.724104 15 C 5.746780 6.875624 3.182865 10.375937 6.758260 16 C 4.746877 6.430670 1.302565 8.885690 6.005737 17 C 6.066934 8.062210 2.305057 7.760436 7.385225 18 C 5.264137 7.371740 1.379585 6.862646 6.569643 19 C 8.192943 10.340538 6.483005 1.159674 9.058036 20 C 5.627531 7.855873 2.463289 5.387984 6.854582 21 C 6.510481 8.763956 3.726255 4.831166 7.699690 22 C 7.218833 9.473919 4.871043 3.508472 8.300529 23 C 7.146111 9.356963 5.080083 2.595373 8.131508 24 C 6.348325 8.508552 4.247557 3.510070 7.330897 25 C 5.538162 7.718943 2.868363 4.832885 6.652065 26 C 4.004158 4.280323 4.423041 11.315667 4.599591 27 C 4.347257 4.330513 5.191417 11.492867 4.675799 28 C 5.411822 4.865314 6.542582 12.808400 5.491957 29 C 6.105363 5.330965 7.211509 13.891263 6.172514 30 C 5.867024 5.286380 6.683481 13.754271 6.114760 31 C 4.884789 4.780506 5.352260 12.531461 5.377484 32 H 2.098956 2.151016 6.376300 9.609593 1.080718 33 H 3.231881 2.148040 6.120372 12.211251 3.147161 34 H 3.247010 4.988299 1.937990 8.134161 4.363492 35 H 5.105919 6.106402 3.316770 10.932312 6.143118 36 H 6.937442 8.960013 3.347610 7.717569 8.244948 37 H 6.873964 9.084593 4.065369 5.634827 8.089761 38 H 8.036564 10.276346 5.828172 3.489835 9.088397 39 H 6.612133 8.655773 4.887890 3.492755 7.471096 40 H 5.152379 7.215991 2.524642 5.646794 6.236301 41 H 4.136832 4.399863 4.942383 10.693292 4.476117 42 H 7.042124 6.038764 8.286358 14.894308 6.981623 43 H 6.665459 5.967900 7.441364 14.662557 6.889497 44 H 3.260245 3.972112 4.039206 10.878998 4.124440 45 H 2.515577 4.194349 2.734772 9.116694 3.750681 46 H 5.640302 6.899315 3.003191 9.652948 6.634621 47 H 6.653142 7.873725 3.486203 10.574175 7.728610 48 H 6.077406 6.861589 4.185599 11.333126 6.940697 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342388 1.553599 0.000000 14 C 4.761209 2.549916 1.563996 0.000000 15 C 5.837063 3.921437 2.559828 1.535488 0.000000 16 C 5.440859 2.967386 2.521408 1.506384 2.487598 17 C 7.217666 4.773415 4.810871 3.917145 4.684913 18 C 6.661518 4.353961 4.257713 3.669282 4.360467 19 C 10.318062 8.893402 8.893356 8.911166 9.277917 20 C 7.362442 5.317655 5.263307 4.931989 5.495742 21 C 8.331476 6.337350 6.493726 6.138068 6.787781 22 C 9.200960 7.409554 7.556351 7.334692 7.902985 23 C 9.203163 7.604117 7.591224 7.529403 7.943158 24 C 8.334747 6.780039 6.573034 6.590077 6.879392 25 C 7.371502 5.594216 5.324930 5.230495 5.568376 26 C 3.217763 2.512154 1.526223 2.538035 3.004365 27 C 3.596466 3.566529 2.532744 3.629377 3.683195 28 C 4.231163 4.701402 3.806291 4.779444 4.687014 29 C 4.541329 5.062994 4.350544 5.133884 5.128784 30 C 4.241776 4.382726 3.848983 4.427803 4.661914 31 C 3.585077 3.107795 2.563063 3.125045 3.627284 32 H 3.130871 4.459242 5.201476 6.632950 7.612559 33 H 1.080513 2.856854 3.532145 4.814543 5.835177 34 H 4.351485 2.648787 1.924642 2.495952 3.085101 35 H 4.879912 2.752055 2.166736 1.092268 2.154948 36 H 8.142278 5.731548 5.869904 4.953889 5.684883 37 H 8.570716 6.485515 6.781889 6.303515 7.067801 38 H 10.029277 8.261999 8.512831 8.264401 8.883798 39 H 8.587102 7.243790 6.918256 7.065659 7.216591 40 H 6.837636 5.128030 4.621419 4.608467 4.789209 41 H 3.895101 3.805303 2.724308 3.871264 3.833697 42 H 5.364949 6.107467 5.433378 6.185751 6.097077 43 H 4.901107 5.065822 4.698198 5.102197 5.375203 44 H 2.739450 1.090522 2.189891 2.811053 4.229419 45 H 3.310254 1.090397 2.180601 2.759725 4.196319 46 H 6.013987 4.218062 2.779548 2.168798 1.091948 47 H 6.795744 4.716553 3.511105 2.172221 1.092440 48 H 5.800297 4.242885 2.824221 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735583 6.614198 5.702977 0.000000 20 C 3.596481 2.537591 1.474752 4.228311 0.000000 21 C 4.717080 3.035113 2.503617 3.719896 1.400050 22 C 5.973009 4.411854 3.775560 2.453670 2.420811 23 C 6.316786 5.203120 4.267287 1.435699 2.792613 24 C 5.538082 4.939007 3.764650 2.454369 2.420719 25 C 4.155349 3.756385 2.486705 3.720908 1.399619 26 C 3.866603 6.243167 5.750361 10.265578 6.752701 27 C 4.883014 7.242773 6.558775 10.508376 7.369652 28 C 6.138799 8.536368 7.912793 11.845059 8.751330 29 C 6.585605 8.990821 8.553177 12.888428 9.542913 30 C 5.873505 8.211972 7.955599 12.700142 9.081652 31 C 4.526805 6.845984 6.597997 11.456114 7.748359 32 H 6.799663 7.999939 7.096302 8.866440 7.171572 33 H 5.699185 7.612381 7.191526 11.226128 8.044356 34 H 2.462891 4.205586 3.185703 7.077224 3.780430 35 H 2.119923 4.266242 4.328774 9.791500 5.699081 36 H 3.490190 1.079737 2.208321 6.610867 2.939440 37 H 4.822909 2.753827 2.728975 4.585127 2.160760 38 H 6.860110 5.077920 4.649085 2.674425 3.403841 39 H 6.179642 5.875498 4.633400 2.675656 3.403792 40 H 3.777281 4.022338 2.685854 4.594617 2.150443 41 H 4.905380 7.146771 6.288544 9.751881 6.912502 42 H 7.650972 10.058726 9.631163 13.907530 10.615001 43 H 6.516478 8.769543 8.653839 13.590461 9.854888 44 H 3.359464 5.097897 4.953240 9.791457 6.061251 45 H 2.575759 3.926646 3.505856 8.032497 4.421612 46 H 2.772007 4.808307 4.204398 8.592010 5.104595 47 H 2.697879 4.501947 4.416663 9.466649 5.610883 48 H 3.440267 5.717011 5.413293 10.251260 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788416 2.425799 1.398936 0.000000 25 C 2.413842 2.788736 2.407918 1.386168 0.000000 26 C 8.008365 9.045991 9.003600 7.910632 6.707493 27 C 8.683861 9.587461 9.346244 8.140962 7.064479 28 C 10.067080 10.970988 10.707353 9.482128 8.429806 29 C 10.820949 11.824523 11.687960 10.518370 9.384632 30 C 10.294391 11.398294 11.424166 10.348656 9.125605 31 C 8.937410 10.065554 10.151205 9.126054 7.870812 32 H 7.926444 8.358585 8.084676 7.338345 6.851653 33 H 9.043212 9.999666 10.059134 9.171697 8.125485 34 H 5.098509 5.984114 5.823883 4.714521 3.533809 35 H 6.793262 8.061605 8.386626 7.535244 6.162738 36 H 2.942367 4.261487 5.271871 5.280238 4.280307 37 H 1.084486 2.133640 3.385883 3.872653 3.401378 38 H 2.147264 1.083896 2.156817 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395020 3.872291 3.391184 2.142870 1.083571 41 H 8.245479 9.034177 8.660979 7.402982 6.428278 42 H 11.899073 12.891570 12.727150 11.538001 10.426085 43 H 11.020412 12.176476 12.285878 11.256875 10.001139 44 H 6.998463 8.151106 8.472217 7.719705 6.495216 45 H 5.339945 6.428680 6.725853 6.025057 4.851139 46 H 6.463430 7.450221 7.320522 6.160265 4.928968 47 H 6.816535 7.973397 8.115812 7.142597 5.826646 48 H 7.844935 8.947032 8.939329 7.825675 6.543525 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385410 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571976 5.508204 6.292242 7.062070 7.112970 33 H 3.039462 3.519059 3.894054 3.885989 3.446269 34 H 3.197162 3.608528 4.993070 5.876732 5.635445 35 H 2.757146 4.038898 4.997520 5.053976 4.097898 36 H 7.296663 8.317849 9.606335 10.030247 9.206819 37 H 8.305358 9.121402 10.489990 11.129276 10.478434 38 H 10.017176 10.603370 11.987680 12.810984 12.339041 39 H 8.138883 8.185049 9.473543 10.602767 10.574515 40 H 5.903067 6.145393 7.489179 8.493110 8.325139 41 H 2.145679 1.081632 2.146288 3.402939 3.867575 42 H 3.907719 3.404379 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377844 2.162527 1.083423 44 H 2.748608 3.987480 4.922262 4.980827 4.053176 45 H 3.461190 4.469662 5.690330 6.120457 5.429142 46 H 3.332292 3.678779 4.772500 5.478566 5.250826 47 H 4.011278 4.743892 5.668821 5.992902 5.429115 48 H 2.669408 3.205988 3.958339 4.274014 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416067 0.000000 33 H 2.987653 4.161768 0.000000 34 H 4.435530 4.999093 4.917508 0.000000 35 H 2.822257 7.126015 4.727875 3.497588 0.000000 36 H 7.843310 8.811955 8.542861 5.245353 5.211424 37 H 9.099589 8.383396 9.217203 5.628644 6.805500 38 H 10.991821 9.103703 10.832821 7.004672 8.928704 39 H 9.428027 7.388035 9.449292 5.000128 8.073210 40 H 7.128115 6.501716 7.550408 2.758977 5.623693 41 H 3.366856 5.163992 4.095552 3.167672 4.521608 42 H 3.386797 7.822872 4.648116 6.929945 6.061527 43 H 2.135387 7.906575 3.970797 6.557121 4.570430 44 H 2.817158 5.159664 2.705664 3.630503 2.567507 45 H 4.112117 4.598781 3.800786 2.535804 3.068476 46 H 4.260261 7.381407 6.168686 2.655957 3.061226 47 H 4.435390 8.581596 6.759712 3.899516 2.514261 48 H 3.079918 7.835966 5.637738 3.749937 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336720 0.000000 38 H 4.727137 2.458310 0.000000 39 H 6.290724 4.956591 4.301984 0.000000 40 H 4.746265 4.297259 4.956166 2.472958 0.000000 41 H 8.222500 8.794610 10.072384 7.344530 5.464490 42 H 11.094237 12.212371 13.882483 11.581780 9.514927 43 H 9.715168 11.120585 13.085353 11.535277 9.242377 44 H 5.988245 7.000906 8.947540 8.244556 6.076732 45 H 4.832438 5.443994 7.240876 6.600363 4.560020 46 H 5.819321 6.901140 8.477568 6.381377 4.040948 47 H 5.394041 7.007699 8.907855 7.553430 5.155230 48 H 6.714866 8.126437 9.937845 8.087048 5.700795 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469899 5.977603 4.533247 0.000000 45 H 4.538875 7.175533 6.084894 1.772506 0.000000 46 H 3.518061 6.438935 6.085561 4.762004 4.407701 47 H 4.912408 6.912936 6.010034 4.911743 4.850897 48 H 3.563363 5.175719 4.578563 4.426068 4.754458 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321909 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5405409911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4980874465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000020 -0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2414 617. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2595 484. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000023 0.000001697 0.000000038 2 9 -0.000000035 0.000001641 0.000001175 3 9 -0.000001693 0.000000135 -0.000000204 4 8 -0.000001452 0.000000526 -0.000000629 5 7 0.000001264 -0.000001644 0.000001359 6 7 0.000001169 -0.000000069 -0.000000618 7 7 0.000001531 -0.000001477 0.000000524 8 7 -0.000002024 -0.000000296 0.000000861 9 7 0.000000054 -0.000002342 -0.000001605 10 6 0.000000732 -0.000001924 0.000000295 11 6 0.000001898 0.000000408 0.000000254 12 6 0.000001878 -0.000000998 0.000000315 13 6 0.000001734 0.000000245 0.000000426 14 6 -0.000000414 0.000000588 0.000001358 15 6 -0.000000348 0.000001101 0.000000488 16 6 -0.000000045 0.000000538 0.000000024 17 6 0.000000951 0.000000604 0.000000020 18 6 0.000000495 0.000000301 0.000000023 19 6 0.000000228 -0.000003877 -0.000001238 20 6 -0.000000156 -0.000000764 0.000000708 21 6 0.000000673 -0.000001546 -0.000000483 22 6 -0.000001002 -0.000000519 -0.000001515 23 6 0.000000123 -0.000001342 -0.000000757 24 6 -0.000000768 -0.000001457 -0.000002049 25 6 -0.000000335 -0.000000809 -0.000000432 26 6 -0.000000442 0.000000385 0.000000592 27 6 -0.000000088 0.000000378 0.000000153 28 6 0.000000456 0.000000277 0.000000241 29 6 -0.000000780 0.000000986 0.000000314 30 6 -0.000000276 0.000001387 0.000000720 31 6 0.000000597 0.000001762 0.000000837 32 1 0.000001911 -0.000001995 -0.000000541 33 1 0.000000448 0.000000303 -0.000000227 34 1 0.000000068 0.000000112 -0.000000627 35 1 -0.000000511 0.000001780 0.000000668 36 1 0.000000583 0.000000909 0.000000784 37 1 0.000000443 -0.000000144 -0.000000095 38 1 0.000000556 -0.000001345 -0.000000421 39 1 -0.000000842 -0.000001899 -0.000001379 40 1 -0.000000809 -0.000000648 -0.000000907 41 1 -0.000001033 0.000000132 -0.000000567 42 1 -0.000000583 0.000001057 0.000000187 43 1 -0.000000010 0.000001773 0.000001074 44 1 -0.000000211 0.000001706 0.000000415 45 1 0.000001435 0.000000507 0.000000278 46 1 -0.000002076 0.000001169 -0.000000134 47 1 -0.000001902 0.000001278 0.000000368 48 1 -0.000001371 0.000001406 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003877 RMS 0.000001044 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 0.000001646 RMS 0.000000364 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= 7.96D-11 DEPred=-1.42D-11 R=-5.62D+00 Trust test=-5.62D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00186 0.00364 0.00423 0.00520 Eigenvalues --- 0.00769 0.00845 0.01006 0.01243 0.01502 Eigenvalues --- 0.01659 0.01728 0.01822 0.01922 0.01949 Eigenvalues --- 0.02014 0.02065 0.02091 0.02128 0.02148 Eigenvalues --- 0.02184 0.02214 0.02239 0.02241 0.02343 Eigenvalues --- 0.02351 0.02441 0.02531 0.02590 0.02836 Eigenvalues --- 0.03173 0.03541 0.04020 0.04375 0.04471 Eigenvalues --- 0.04629 0.04731 0.04833 0.05245 0.05431 Eigenvalues --- 0.05468 0.05579 0.06269 0.06724 0.07062 Eigenvalues --- 0.07393 0.08016 0.08535 0.09532 0.10541 Eigenvalues --- 0.12023 0.12891 0.13188 0.13615 0.14248 Eigenvalues --- 0.14501 0.14597 0.15111 0.15228 0.15396 Eigenvalues --- 0.15583 0.15780 0.15887 0.15956 0.16501 Eigenvalues --- 0.16965 0.17925 0.18657 0.19721 0.19859 Eigenvalues --- 0.20252 0.20755 0.21235 0.21669 0.21918 Eigenvalues --- 0.22300 0.22655 0.23114 0.23190 0.23916 Eigenvalues --- 0.24103 0.24466 0.24994 0.25796 0.26255 Eigenvalues --- 0.27662 0.28845 0.29348 0.29657 0.30226 Eigenvalues --- 0.31136 0.31753 0.32842 0.32923 0.33278 Eigenvalues --- 0.33863 0.34252 0.34437 0.34746 0.35056 Eigenvalues --- 0.35312 0.35378 0.35498 0.35562 0.35599 Eigenvalues --- 0.35727 0.35842 0.35938 0.36379 0.36577 Eigenvalues --- 0.37010 0.37669 0.37918 0.38713 0.38767 Eigenvalues --- 0.40790 0.41205 0.42259 0.42854 0.43894 Eigenvalues --- 0.44489 0.45098 0.45316 0.46112 0.46965 Eigenvalues --- 0.47408 0.48136 0.49036 0.49787 0.50094 Eigenvalues --- 0.50942 0.51991 0.52268 0.53583 0.57274 Eigenvalues --- 0.61363 0.65162 1.23116 Eigenvalue 1 is 5.14D-10 Eigenvector: D18 D50 D17 D21 D52 1 -0.21830 -0.20222 -0.20198 -0.19467 -0.19392 D13 D30 D19 D75 D48 1 0.19301 0.18713 -0.18217 0.18051 -0.17654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-6.83340714D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02334 0.31068 -0.16099 -0.01081 0.83778 Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 -0.00001 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 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-3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 -0.00001 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00692 0.00000 0.00000 -0.00001 0.00000 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13085 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 -0.00001 0.00001 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00001 0.00000 0.02627 D103 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D104 3.13656 0.00000 0.00000 0.00000 -0.00001 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10758 0.00000 0.00001 -0.00001 0.00000 3.10758 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00000 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13970 0.00000 0.00001 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 -0.00001 0.00001 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 -0.00001 0.00000 3.13198 D122 0.00092 0.00000 0.00000 0.00000 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.202295D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926226 6.673686 2 9 0 -2.014828 10.809369 2.836374 3 9 0 2.403548 9.481244 -0.007321 4 8 0 1.073327 8.394723 4.462035 5 7 0 1.118740 11.163826 5.087781 6 7 0 2.143264 10.900665 5.930101 7 7 0 2.713890 12.533226 4.472597 8 7 0 -0.509833 7.358279 6.485083 9 7 0 3.787386 4.284638 11.983406 10 6 0 3.070940 11.746357 5.522108 11 6 0 1.479626 12.132301 4.227380 12 6 0 -0.105576 10.394846 5.142203 13 6 0 -0.065288 9.168637 4.189075 14 6 0 -1.364272 8.316383 4.369068 15 6 0 -1.369619 7.100448 3.431414 16 6 0 -1.497266 7.857335 5.797627 17 6 0 -2.208357 7.236620 8.038624 18 6 0 -0.889750 7.008703 7.764423 19 6 0 2.997196 4.747615 11.272000 20 6 0 0.110846 6.432128 8.681627 21 6 0 -0.107494 6.402866 10.064236 22 6 0 0.833208 5.848430 10.917205 23 6 0 2.017868 5.319980 10.391915 24 6 0 2.251848 5.352248 9.013062 25 6 0 1.301857 5.905483 8.168724 26 6 0 0.057830 9.654015 2.747340 27 6 0 1.183258 9.331010 1.991453 28 6 0 1.306133 9.807530 0.696389 29 6 0 0.343032 10.607164 0.103596 30 6 0 -0.785389 10.935835 0.846452 31 6 0 -0.906448 10.458290 2.140043 32 1 0 4.037470 11.801985 6.002396 33 1 0 0.820402 12.508996 3.458591 34 1 0 0.916336 7.957441 5.317638 35 1 0 -2.220431 8.952049 4.132484 36 1 0 -2.756608 7.023042 8.943962 37 1 0 -1.010546 6.831358 10.484951 38 1 0 0.658918 5.831132 11.986857 39 1 0 3.171066 4.943637 8.609207 40 1 0 1.477163 5.927228 7.099649 41 1 0 1.959026 8.713482 2.423623 42 1 0 0.474324 10.962709 -0.911092 43 1 0 -1.570786 11.558126 0.434494 44 1 0 -0.944891 11.045759 4.895006 45 1 0 -0.214836 10.059226 6.173894 46 1 0 -0.487715 6.482550 3.612508 47 1 0 -2.263840 6.495550 3.598429 48 1 0 -1.362003 7.422315 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898216 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651720 4.243817 4.788022 0.000000 5 N 5.467730 3.874755 5.517416 2.839287 0.000000 6 N 5.980975 5.183552 6.110277 3.095113 1.352185 7 N 7.656856 5.292418 5.429601 4.451827 2.190482 8 N 2.553377 5.242910 7.426040 2.770078 4.368854 9 N 9.349629 12.645394 13.141433 8.990548 10.099234 10 C 7.258089 5.827190 6.012548 4.043224 2.083042 11 C 6.608458 3.987011 5.080790 3.766913 1.344795 12 C 4.095300 3.022238 5.800687 2.419283 1.446804 13 C 4.035225 2.884876 4.878792 1.403529 2.488047 14 C 2.848382 2.997891 5.891193 2.440628 3.845754 15 C 3.718420 3.811359 5.632928 2.950477 5.044455 16 C 1.733991 4.213240 7.179892 2.946275 4.275541 17 C 1.718385 6.313905 9.541763 4.990255 5.932959 18 C 2.539957 6.324281 8.795412 4.084176 5.335119 19 C 8.192655 11.533648 12.246745 7.961049 9.107191 20 C 3.986523 7.605637 9.489542 4.752169 6.026652 21 C 4.705034 8.677395 10.826726 6.061889 6.995391 22 C 6.079275 9.900609 11.619319 6.943377 7.894121 23 C 6.761465 10.172621 11.207541 6.746086 7.943097 24 C 6.292608 9.280957 9.921640 5.599770 7.103957 25 C 4.975592 7.967587 8.991523 4.470804 6.097205 26 C 5.263408 2.374591 3.622209 2.357377 2.980390 27 C 6.428861 3.623146 2.346652 2.644332 3.598698 28 C 7.598822 4.075781 1.343872 4.028685 4.599889 29 C 7.840698 3.615032 2.350686 4.942085 5.074810 30 C 6.919821 2.342499 3.607504 4.794216 4.654735 31 C 5.595996 1.355226 4.064710 3.683675 3.645316 32 H 8.055237 6.902123 6.646220 4.771613 3.124540 33 H 6.773012 3.363690 4.866845 4.242417 2.133717 34 H 4.137104 4.783501 5.734890 0.973611 3.220979 35 H 2.847012 2.274162 6.228902 3.356792 4.117598 36 H 2.454658 7.224206 10.620520 6.052899 6.858174 37 H 4.432944 8.679510 11.347498 6.562177 7.241104 38 H 6.778573 10.754678 12.658095 7.960320 8.731913 39 H 7.115235 9.727585 9.768496 5.788743 7.436614 40 H 4.914433 7.362392 7.999890 3.634368 5.621213 41 H 6.572393 4.511609 2.587769 2.245260 3.715912 42 H 8.874971 4.501432 2.594889 5.985303 6.036738 43 H 7.357875 2.554768 4.505993 5.763639 5.389074 44 H 4.133547 2.332084 6.139427 3.359860 2.075976 45 H 3.537318 3.865453 6.737760 2.713005 2.044066 46 H 4.210333 4.653581 5.518581 2.610547 5.164444 47 H 3.469062 4.387684 6.610622 3.935652 5.954227 48 H 4.613151 3.478457 4.914721 3.343569 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460429 6.420480 0.000000 9 N 9.116877 11.207313 7.625281 0.000000 10 C 1.319937 1.359456 5.744952 9.896410 0.000000 11 C 2.203770 1.320712 5.643266 11.272423 2.087475 12 C 2.435963 3.601448 3.344770 9.964530 3.472918 13 C 3.302847 4.373177 2.957476 9.972369 4.272885 14 C 4.627974 5.867187 2.474984 10.038560 5.724100 15 C 5.746776 6.875623 3.182861 10.375936 6.758257 16 C 4.746879 6.430668 1.302565 8.885695 6.005739 17 C 6.066936 8.062203 2.305055 7.760441 7.385226 18 C 5.264151 7.371750 1.379584 6.862649 6.569658 19 C 8.192992 10.340595 6.483009 1.159675 9.058096 20 C 5.627561 7.855900 2.463291 5.387987 6.854615 21 C 6.510544 8.764015 3.726262 4.831168 7.699758 22 C 7.218901 9.473988 4.871048 3.508475 8.300606 23 C 7.146157 9.357013 5.080086 2.595375 8.131562 24 C 6.348336 8.508570 4.247555 3.510073 7.330915 25 C 5.538162 7.718949 2.868359 4.832887 6.652070 26 C 4.004140 4.280307 4.423049 11.315684 4.599572 27 C 4.347226 4.330485 5.191429 11.492888 4.675764 28 C 5.411790 4.865280 6.542594 12.808423 5.491917 29 C 6.105336 5.330933 7.211518 13.891284 6.172480 30 C 5.867003 5.286353 6.683486 13.754288 6.114734 31 C 4.884770 4.780483 5.352265 12.531474 5.377461 32 H 2.098957 2.151015 6.376321 9.609658 1.080719 33 H 3.231880 2.148044 6.120380 12.211286 3.147163 34 H 3.247003 4.988297 1.938009 8.134180 4.363486 35 H 5.105915 6.106393 3.316770 10.932317 6.143111 36 H 6.937440 8.960000 3.347607 7.717572 8.244944 37 H 6.874041 9.084665 4.065379 5.634829 8.089843 38 H 8.036650 10.276434 5.828180 3.489838 9.088494 39 H 6.612123 8.655774 4.887885 3.492757 7.471092 40 H 5.152340 7.215963 2.524629 5.646797 6.236267 41 H 4.136798 4.399836 4.942398 10.693316 4.476080 42 H 7.042097 6.038732 8.286367 14.894331 6.981588 43 H 6.665443 5.967876 7.441368 14.662572 6.889475 44 H 3.260242 3.972111 4.039199 10.878999 4.124438 45 H 2.515570 4.194345 2.734771 9.116692 3.750674 46 H 5.640305 6.899328 3.003178 9.652939 6.634626 47 H 6.653142 7.873723 3.486203 10.574181 7.728609 48 H 6.077395 6.861581 4.185594 11.333121 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761204 2.549914 1.563999 0.000000 15 C 5.837063 3.921436 2.559831 1.535488 0.000000 16 C 5.440854 2.967379 2.521410 1.506383 2.487596 17 C 7.217652 4.773399 4.810869 3.917143 4.684912 18 C 6.661522 4.353956 4.257718 3.669282 4.360465 19 C 10.318105 8.893415 8.893373 8.911172 9.277914 20 C 7.362462 5.317659 5.263319 4.931993 5.495740 21 C 8.331523 6.337375 6.493750 6.138076 6.787776 22 C 9.201014 7.409579 7.556375 7.334699 7.902978 23 C 9.203202 7.604127 7.591240 7.529408 7.943154 24 C 8.334759 6.780029 6.573036 6.590076 6.879391 25 C 7.371503 5.594200 5.324928 5.230494 5.568378 26 C 3.217752 2.512151 1.526221 2.538038 3.004376 27 C 3.596448 3.566520 2.532740 3.629384 3.683216 28 C 4.231141 4.701395 3.806289 4.779451 4.687036 29 C 4.541308 5.062991 4.350542 5.133888 5.128801 30 C 4.241756 4.382726 3.848982 4.427805 4.661925 31 C 3.585058 3.107794 2.563062 3.125047 3.627295 32 H 3.130872 4.459238 5.201469 6.632947 7.612556 33 H 1.080514 2.856853 3.532145 4.814537 5.835179 34 H 4.351484 2.648778 1.924639 2.495956 3.085104 35 H 4.879901 2.752055 2.166738 1.092268 2.154949 36 H 8.142258 5.731528 5.869901 4.953886 5.684885 37 H 8.570774 6.485552 6.781921 6.303527 7.067795 38 H 10.029347 8.262036 8.512862 8.264411 8.883791 39 H 8.587099 7.243768 6.918250 7.065655 7.216592 40 H 6.837608 5.127989 4.621399 4.608458 4.789213 41 H 3.895085 3.805291 2.724304 3.871273 3.833719 42 H 5.364930 6.107465 5.433376 6.185755 6.097093 43 H 4.901090 5.065826 4.698198 5.102198 5.375211 44 H 2.739449 1.090525 2.189892 2.811047 4.229418 45 H 3.310251 1.090397 2.180601 2.759728 4.196318 46 H 6.014000 4.218064 2.779557 2.168797 1.091947 47 H 6.795740 4.716551 3.511109 2.172221 1.092441 48 H 5.800294 4.242885 2.824220 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735588 6.614201 5.702979 0.000000 20 C 3.596484 2.537590 1.474753 4.228313 0.000000 21 C 4.717086 3.035108 2.503618 3.719899 1.400049 22 C 5.973014 4.411850 3.775560 2.453674 2.420810 23 C 6.316789 5.203121 4.267287 1.435701 2.792613 24 C 5.538081 4.939010 3.764649 2.454369 2.420719 25 C 4.155348 3.756389 2.486704 3.720908 1.399618 26 C 3.866604 6.243164 5.750366 10.265596 6.752713 27 C 4.883020 7.242776 6.558784 10.508399 7.369668 28 C 6.138805 8.536371 7.912802 11.845083 8.751346 29 C 6.585608 8.990818 8.553183 12.888450 9.542926 30 C 5.873504 8.211965 7.955600 12.700160 9.081661 31 C 4.526803 6.845975 6.597998 11.456129 7.748367 32 H 6.799668 7.999946 7.096322 8.866511 7.171611 33 H 5.699176 7.612360 7.191524 11.226167 8.044370 34 H 2.462901 4.205598 3.185720 7.077245 3.780452 35 H 2.119921 4.266236 4.328773 9.791505 5.699083 36 H 3.490189 1.079737 2.208320 6.610869 2.939437 37 H 4.822918 2.753817 2.728977 4.585131 2.160760 38 H 6.860117 5.077914 4.649086 2.674430 3.403840 39 H 6.179640 5.875503 4.633400 2.675654 3.403792 40 H 3.777275 4.022343 2.685850 4.594617 2.150442 41 H 4.905389 7.146778 6.288556 9.751907 6.912522 42 H 7.650975 10.058724 9.631169 13.907553 10.615015 43 H 6.516475 8.769533 8.653839 13.590477 9.854895 44 H 3.359448 5.097865 4.953223 9.791462 6.061243 45 H 2.575757 3.926634 3.505850 8.032499 4.421609 46 H 2.771998 4.808298 4.204387 8.591998 5.104585 47 H 2.697882 4.501954 4.416668 9.466651 5.610887 48 H 3.440267 5.717013 5.413291 10.251254 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788415 2.425798 1.398936 0.000000 25 C 2.413840 2.788734 2.407917 1.386167 0.000000 26 C 8.008388 9.046015 9.003618 7.910638 6.707495 27 C 8.683887 9.587489 9.346266 8.140972 7.064487 28 C 10.067106 10.971016 10.707375 9.482139 8.429814 29 C 10.820972 11.824548 11.687980 10.518379 9.384638 30 C 10.294410 11.398316 11.424182 10.348660 9.125606 31 C 8.937428 10.065574 10.151219 9.126056 7.870810 32 H 7.926522 8.358675 8.084742 7.338369 6.851662 33 H 9.043249 9.999710 10.059167 9.171708 8.125486 34 H 5.098542 5.984145 5.823904 4.714530 3.533815 35 H 6.793270 8.061612 8.386630 7.535243 6.162735 36 H 2.942352 4.261476 5.271869 5.280242 4.280312 37 H 1.084486 2.133640 3.385883 3.872652 3.401376 38 H 2.147263 1.083897 2.156818 3.407376 3.872602 39 H 3.872391 3.407504 2.156281 1.083985 2.147817 40 H 3.395017 3.872289 3.391183 2.142869 1.083571 41 H 8.245509 9.034209 8.661004 7.402996 6.428290 42 H 11.899097 12.891596 12.727171 11.538011 10.426092 43 H 11.020430 12.176496 12.285892 11.256878 10.001138 44 H 6.998474 8.151119 8.472219 7.719689 6.495194 45 H 5.339967 6.428701 6.725854 6.025035 4.851111 46 H 6.463413 7.450205 7.320510 6.160258 4.928963 47 H 6.816530 7.973390 8.115814 7.142606 5.826660 48 H 7.844931 8.947025 8.939322 7.825669 6.543521 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405873 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442837 2.786048 2.381188 1.390393 0.000000 31 C 1.394812 2.379015 2.720871 2.393842 1.384226 32 H 5.571957 5.508168 6.292199 7.062033 7.112942 33 H 3.039459 3.519056 3.894048 3.885980 3.446254 34 H 3.197159 3.608524 4.993066 5.876728 5.635441 35 H 2.757146 4.038901 4.997524 5.053977 4.097897 36 H 7.296658 8.317851 9.606336 10.030243 9.206809 37 H 8.305387 9.121434 10.490021 11.129304 10.478458 38 H 10.017206 10.603404 11.987714 12.811017 12.339070 39 H 8.138881 8.185053 9.473548 10.602770 10.574513 40 H 5.903054 6.145387 7.489174 8.493104 8.325128 41 H 2.145679 1.081632 2.146287 3.402938 3.867574 42 H 3.907719 3.404379 2.147171 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748613 3.987481 4.922266 4.980835 4.053185 45 H 3.461187 4.469651 5.690321 6.120455 5.429144 46 H 3.332316 3.678817 4.772539 5.478599 5.250850 47 H 4.011285 4.743911 5.668841 5.992913 5.429118 48 H 2.669416 3.206001 3.958356 4.274030 3.879770 31 32 33 34 35 31 C 0.000000 32 H 6.416044 0.000000 33 H 2.987637 4.161771 0.000000 34 H 4.435526 4.999089 4.917510 0.000000 35 H 2.822257 7.126010 4.727860 3.497590 0.000000 36 H 7.843299 8.811958 8.542832 5.245365 5.211418 37 H 9.099614 8.383489 9.217249 5.628683 6.805512 38 H 10.991848 9.103816 10.832879 7.004709 8.928715 39 H 9.428022 7.388034 9.449292 5.000126 8.073206 40 H 7.128101 6.501685 7.550384 2.758960 5.623683 41 H 3.366855 5.163952 4.095552 3.167668 4.521612 42 H 3.386797 7.822833 4.648108 6.929941 6.061528 43 H 2.135388 7.906551 3.970781 6.557119 4.570428 44 H 2.817165 5.159662 2.705661 3.630494 2.567502 45 H 4.112120 4.598774 3.800784 2.535788 3.068486 46 H 4.260282 7.381413 6.168704 2.655962 3.061226 47 H 4.435393 8.581598 6.759706 3.899529 2.514257 48 H 3.079933 7.835953 5.637740 3.749930 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336690 0.000000 38 H 4.727121 2.458309 0.000000 39 H 6.290732 4.956590 4.301983 0.000000 40 H 4.746274 4.297257 4.956164 2.472959 0.000000 41 H 8.222507 8.794644 10.072422 7.344537 5.464488 42 H 11.094233 12.212400 13.882516 11.581785 9.514922 43 H 9.715154 11.120607 13.085379 11.535275 9.242365 44 H 5.988207 7.000927 8.947564 8.244531 6.076690 45 H 4.832422 5.444034 7.240909 6.600328 4.559966 46 H 5.819314 6.901123 8.477549 6.381374 4.040951 47 H 5.394052 7.007689 8.907845 7.553445 5.155253 48 H 6.714871 8.126435 9.937839 8.087042 5.700791 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469897 5.977612 4.533259 0.000000 45 H 4.538858 7.175531 6.084901 1.772508 0.000000 46 H 3.518103 6.438968 6.085581 4.762005 4.407695 47 H 4.912432 6.912947 6.010032 4.911735 4.850900 48 H 3.563374 5.175735 4.578577 4.426074 4.754460 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321921 0.0729798 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407846848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4983310936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000032 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3062 1687. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2368 81. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000017 0.000001169 0.000000837 2 9 0.000000105 0.000001478 0.000001239 3 9 -0.000001038 -0.000000066 -0.000000349 4 8 0.000000101 -0.000000124 -0.000000915 5 7 0.000000695 -0.000001415 -0.000000468 6 7 0.000002391 -0.000000908 0.000001119 7 7 0.000000618 -0.000001436 -0.000000114 8 7 -0.000000746 0.000000285 -0.000000093 9 7 -0.000000781 -0.000002760 -0.000002435 10 6 0.000001680 -0.000000909 0.000000293 11 6 0.000002323 0.000001201 0.000000357 12 6 -0.000000435 0.000000602 0.000000371 13 6 -0.000000727 0.000000284 0.000001096 14 6 0.000000098 0.000001057 0.000000535 15 6 -0.000000919 0.000001184 0.000000254 16 6 0.000000425 0.000000528 0.000000836 17 6 0.000000760 0.000000633 0.000000212 18 6 -0.000000722 0.000000421 0.000000229 19 6 -0.000000172 -0.000002167 -0.000000893 20 6 -0.000000520 -0.000000351 -0.000000580 21 6 0.000000192 -0.000000967 -0.000000074 22 6 0.000000018 -0.000001106 -0.000000450 23 6 0.000000662 -0.000002172 -0.000000392 24 6 -0.000000317 -0.000001794 -0.000001536 25 6 -0.000000075 -0.000000959 -0.000001200 26 6 0.000000199 0.000000544 0.000000649 27 6 0.000000294 -0.000000009 -0.000000770 28 6 -0.000001163 0.000000944 0.000000205 29 6 -0.000000326 0.000000734 0.000000451 30 6 0.000000215 0.000001445 0.000000470 31 6 -0.000000721 0.000001934 0.000000250 32 1 0.000001762 -0.000002231 -0.000000691 33 1 0.000001293 -0.000000038 0.000000389 34 1 -0.000000168 -0.000000721 0.000000394 35 1 -0.000000396 0.000001759 0.000000536 36 1 0.000000209 0.000000789 0.000000700 37 1 0.000000525 -0.000000305 -0.000000031 38 1 0.000000623 -0.000001194 -0.000000747 39 1 -0.000001019 -0.000001955 -0.000001516 40 1 -0.000000779 -0.000000812 -0.000000966 41 1 -0.000000995 -0.000000073 -0.000000490 42 1 -0.000000640 0.000000993 0.000000542 43 1 0.000000107 0.000001804 0.000001293 44 1 0.000000826 0.000000545 0.000000730 45 1 0.000001034 0.000000199 0.000000426 46 1 -0.000001594 0.000000861 -0.000000155 47 1 -0.000001511 0.000001574 0.000000327 48 1 -0.000001374 0.000001505 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002760 RMS 0.000000985 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 0.000001465 RMS 0.000000254 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= -6.82D-11 DEPred=-1.20D-10 R= 5.67D-01 Trust test= 5.67D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00231 0.00447 0.00509 0.00703 Eigenvalues --- 0.00901 0.01022 0.01182 0.01477 0.01576 Eigenvalues --- 0.01739 0.01854 0.01916 0.01936 0.01988 Eigenvalues --- 0.02071 0.02098 0.02128 0.02164 0.02180 Eigenvalues --- 0.02214 0.02241 0.02254 0.02364 0.02403 Eigenvalues --- 0.02413 0.02553 0.02659 0.02941 0.02945 Eigenvalues --- 0.03173 0.03575 0.04128 0.04444 0.04579 Eigenvalues --- 0.04849 0.04881 0.05228 0.05370 0.05486 Eigenvalues --- 0.05600 0.05682 0.06586 0.06912 0.07291 Eigenvalues --- 0.07671 0.08223 0.08830 0.09341 0.10980 Eigenvalues --- 0.12035 0.12632 0.13111 0.14012 0.14552 Eigenvalues --- 0.14594 0.14831 0.14964 0.15277 0.15457 Eigenvalues --- 0.15721 0.15811 0.15890 0.15991 0.16336 Eigenvalues --- 0.16990 0.18214 0.19364 0.19919 0.20016 Eigenvalues --- 0.20637 0.21342 0.21487 0.21735 0.22061 Eigenvalues --- 0.22245 0.23097 0.23264 0.23675 0.24048 Eigenvalues --- 0.24372 0.24599 0.24948 0.26375 0.26822 Eigenvalues --- 0.27685 0.29140 0.29235 0.29922 0.30846 Eigenvalues --- 0.31799 0.32817 0.33263 0.33375 0.33912 Eigenvalues --- 0.34105 0.34470 0.34693 0.34873 0.35323 Eigenvalues --- 0.35356 0.35401 0.35555 0.35640 0.35731 Eigenvalues --- 0.35869 0.35883 0.36186 0.36362 0.37103 Eigenvalues --- 0.37351 0.37539 0.38083 0.38782 0.39357 Eigenvalues --- 0.41061 0.41781 0.42657 0.43901 0.43992 Eigenvalues --- 0.45226 0.45397 0.46028 0.46693 0.47266 Eigenvalues --- 0.47589 0.48318 0.49140 0.49582 0.50216 Eigenvalues --- 0.50855 0.51143 0.52663 0.53971 0.58753 Eigenvalues --- 0.60748 0.66093 1.23744 Eigenvalue 1 is 8.36D-09 Eigenvector: D6 D19 D18 D5 D7 1 -0.25859 -0.24628 -0.23258 -0.23225 -0.20072 D16 D33 D17 D15 D34 1 -0.19775 0.19634 -0.18436 -0.18406 0.17933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-3.17450511D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07061 0.02392 0.33496 0.35568 0.21483 Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00001 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00001 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13085 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13873 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 -0.00001 0.00000 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00143 D104 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 -0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 -0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00000 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.774334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926233 6.673695 2 9 0 -2.014836 10.809358 2.836348 3 9 0 2.403561 9.481215 -0.007306 4 8 0 1.073322 8.394741 4.462051 5 7 0 1.118732 11.163828 5.087797 6 7 0 2.143243 10.900659 5.930134 7 7 0 2.713899 12.533219 4.472639 8 7 0 -0.509845 7.358280 6.485082 9 7 0 3.787416 4.284644 11.983363 10 6 0 3.070929 11.746348 5.522158 11 6 0 1.479637 12.132304 4.227403 12 6 0 -0.105595 10.394863 5.142199 13 6 0 -0.065296 9.168647 4.189081 14 6 0 -1.364278 8.316395 4.369073 15 6 0 -1.369623 7.100461 3.431418 16 6 0 -1.497276 7.857343 5.797631 17 6 0 -2.208363 7.236619 8.038629 18 6 0 -0.889759 7.008702 7.764422 19 6 0 2.997217 4.747624 11.271971 20 6 0 0.110844 6.432126 8.681618 21 6 0 -0.107483 6.402871 10.064229 22 6 0 0.833229 5.848442 10.917192 23 6 0 2.017882 5.319986 10.391893 24 6 0 2.251847 5.352245 9.013037 25 6 0 1.301849 5.905477 8.168705 26 6 0 0.057833 9.654017 2.747343 27 6 0 1.183264 9.331006 1.991465 28 6 0 1.306142 9.807511 0.696396 29 6 0 0.343043 10.607134 0.103588 30 6 0 -0.785382 10.935812 0.846435 31 6 0 -0.906447 10.458281 2.140030 32 1 0 4.037455 11.801964 6.002456 33 1 0 0.820427 12.509001 3.458604 34 1 0 0.916324 7.957447 5.317649 35 1 0 -2.220436 8.952062 4.132486 36 1 0 -2.756612 7.023042 8.943969 37 1 0 -1.010531 6.831366 10.484951 38 1 0 0.658951 5.831155 11.986847 39 1 0 3.171060 4.943629 8.609175 40 1 0 1.477145 5.927217 7.099629 41 1 0 1.959029 8.713482 2.423644 42 1 0 0.474338 10.962664 -0.911106 43 1 0 -1.570781 11.558093 0.434464 44 1 0 -0.944896 11.045784 4.894975 45 1 0 -0.214883 10.059257 6.173892 46 1 0 -0.487713 6.482570 3.612508 47 1 0 -2.263838 6.495556 3.598437 48 1 0 -1.362012 7.422329 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727364 5.419646 0.000000 4 O 4.651720 4.243819 4.788019 0.000000 5 N 5.467725 3.874781 5.517432 2.839271 0.000000 6 N 5.980955 5.183577 6.110302 3.095097 1.352188 7 N 7.656851 5.292455 5.429636 4.451809 2.190481 8 N 2.553375 5.242919 7.426029 2.770076 4.368851 9 N 9.349629 12.645391 13.141368 8.990514 10.099202 10 C 7.258072 5.827223 6.012585 4.043208 2.083043 11 C 6.608464 3.987050 5.080814 3.766899 1.344796 12 C 4.095304 3.022244 5.800692 2.419283 1.446804 13 C 4.035229 2.884879 4.878793 1.403528 2.488043 14 C 2.848387 2.997889 5.891189 2.440630 3.845748 15 C 3.718425 3.811341 5.632915 2.950482 5.044448 16 C 1.733992 4.213248 7.179888 2.946276 4.275536 17 C 1.718386 6.313924 9.541757 4.990251 5.932953 18 C 2.539957 6.324295 8.795399 4.084170 5.335113 19 C 8.192655 11.533648 12.246690 7.961020 9.107161 20 C 3.986522 7.605646 9.489516 4.752154 6.026640 21 C 4.705035 8.677407 10.826697 6.061868 6.995369 22 C 6.079277 9.900616 11.619279 6.943351 7.894091 23 C 6.761466 10.172624 11.207494 6.746061 7.943072 24 C 6.292606 9.280957 9.921593 5.599748 7.103939 25 C 4.975589 7.967589 8.991487 4.470788 6.097194 26 C 5.263417 2.374592 3.622209 2.357375 2.980396 27 C 6.428866 3.623147 2.346651 2.644330 3.598705 28 C 7.598828 4.075781 1.343873 4.028683 4.599905 29 C 7.840708 3.615033 2.350686 4.942084 5.074835 30 C 6.919836 2.342499 3.607504 4.794215 4.654761 31 C 5.596010 1.355226 4.064710 3.683675 3.645337 32 H 8.055214 6.902154 6.646257 4.771593 3.124542 33 H 6.773029 3.363734 4.866861 4.242404 2.133717 34 H 4.137100 4.783508 5.734884 0.973612 3.220975 35 H 2.847022 2.274158 6.228903 3.356793 4.117593 36 H 2.454659 7.224227 10.620515 6.052895 6.858167 37 H 4.432946 8.679526 11.347475 6.562156 7.241081 38 H 6.778576 10.754686 12.658054 7.960291 8.731878 39 H 7.115231 9.727580 9.768443 5.788723 7.436600 40 H 4.914429 7.362391 7.999855 3.634359 5.621212 41 H 6.572393 4.511609 2.587767 2.245257 3.715913 42 H 8.874981 4.501433 2.594888 5.985301 6.036767 43 H 7.357891 2.554767 4.505994 5.763639 5.389104 44 H 4.133579 2.332084 6.139414 3.359859 2.075976 45 H 3.537304 3.865448 6.737774 2.713021 2.044067 46 H 4.210341 4.653560 5.518550 2.610546 5.164428 47 H 3.469065 4.387672 6.610610 3.935654 5.954221 48 H 4.613155 3.478428 4.914715 3.343581 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460414 6.420470 0.000000 9 N 9.116828 11.207248 7.625273 0.000000 10 C 1.319937 1.359457 5.744937 9.896341 0.000000 11 C 2.203773 1.320710 5.643266 11.272379 2.087477 12 C 2.435969 3.601447 3.344785 9.964529 3.472921 13 C 3.302843 4.373176 2.957478 9.972347 4.272884 14 C 4.627963 5.867184 2.474982 10.038545 5.724093 15 C 5.746766 6.875620 3.182854 10.375917 6.758251 16 C 4.746864 6.430662 1.302564 8.885687 6.005726 17 C 6.066912 8.062190 2.305054 7.760442 7.385202 18 C 5.264129 7.371735 1.379584 6.862647 6.569634 19 C 8.192944 10.340535 6.483002 1.159674 9.058031 20 C 5.627531 7.855872 2.463287 5.387985 6.854579 21 C 6.510500 8.763974 3.726257 4.831170 7.699705 22 C 7.218849 9.473934 4.871042 3.508477 8.300542 23 C 7.146112 9.356961 5.080080 2.595373 8.131504 24 C 6.348306 8.508531 4.247549 3.510068 7.330873 25 C 5.538139 7.718921 2.868354 4.832883 6.652039 26 C 4.004150 4.280320 4.423049 11.315654 4.599586 27 C 4.347239 4.330501 5.191423 11.492842 4.675783 28 C 5.411814 4.865314 6.542586 12.808373 5.491952 29 C 6.105368 5.330982 7.211515 13.891244 6.172525 30 C 5.867034 5.286401 6.683487 13.754261 6.114776 31 C 4.884793 4.780516 5.352269 12.531455 5.377492 32 H 2.098957 2.151017 6.376299 9.609572 1.080719 33 H 3.231882 2.148043 6.120385 12.211248 3.147165 34 H 3.246994 4.988287 1.938004 8.134150 4.363475 35 H 5.105906 6.106395 3.316772 10.932308 6.143107 36 H 6.937413 8.959984 3.347607 7.717580 8.244916 37 H 6.873994 9.084624 4.065374 5.634832 8.089788 38 H 8.036589 10.276370 5.828174 3.489843 9.088419 39 H 6.612101 8.655738 4.887879 3.492750 7.471057 40 H 5.152333 7.215948 2.524626 5.646792 6.236253 41 H 4.136805 4.399841 4.942388 10.693262 4.476090 42 H 7.042134 6.038791 8.286362 14.894286 6.981642 43 H 6.665477 5.967932 7.441371 14.662551 6.889524 44 H 3.260248 3.972104 4.039232 10.879018 4.124439 45 H 2.515578 4.194343 2.734797 9.116716 3.750679 46 H 5.640287 6.899311 3.003171 9.652918 6.634610 47 H 6.653129 7.873720 3.486188 10.574157 7.728600 48 H 6.077395 6.861588 4.185590 11.333102 6.940691 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342386 1.553596 0.000000 14 C 4.761206 2.549909 1.563997 0.000000 15 C 5.837064 3.921431 2.559828 1.535488 0.000000 16 C 5.440856 2.967385 2.521412 1.506385 2.487595 17 C 7.217653 4.773410 4.810871 3.917146 4.684914 18 C 6.661520 4.353970 4.257719 3.669282 4.360461 19 C 10.318066 8.893416 8.893355 8.911160 9.277899 20 C 7.362449 5.317670 5.263313 4.931987 5.495731 21 C 8.331500 6.337380 6.493740 6.138071 6.787770 22 C 9.200980 7.409580 7.556360 7.334691 7.902969 23 C 9.203169 7.604131 7.591225 7.529398 7.943142 24 C 8.334735 6.780038 6.573023 6.590064 6.879374 25 C 7.371488 5.594213 5.324920 5.230484 5.568361 26 C 3.217765 2.512150 1.526222 2.538038 3.004370 27 C 3.596460 3.566522 2.532742 3.629384 3.683209 28 C 4.231168 4.701399 3.806290 4.779448 4.687023 29 C 4.541348 5.062997 4.350545 5.133887 5.128785 30 C 4.241799 4.382731 3.848984 4.427803 4.661908 31 C 3.585091 3.107797 2.563065 3.125047 3.627282 32 H 3.130874 4.459242 5.201466 6.632937 7.612547 33 H 1.080514 2.856849 3.532147 4.814544 5.835183 34 H 4.351481 2.648792 1.924642 2.495953 3.085100 35 H 4.879907 2.752045 2.166736 1.092270 2.154949 36 H 8.142257 5.731537 5.869903 4.953890 5.684888 37 H 8.570751 6.485554 6.781911 6.303523 7.067792 38 H 10.029306 8.262032 8.512845 8.264403 8.883784 39 H 8.587076 7.243779 6.918237 7.065642 7.216570 40 H 6.837601 5.128007 4.621394 4.608448 4.789192 41 H 3.895088 3.805293 2.724305 3.871271 3.833715 42 H 5.364976 6.107473 5.433379 6.185753 6.097074 43 H 4.901139 5.065831 4.698201 5.102195 5.375191 44 H 2.739441 1.090525 2.189891 2.811052 4.229416 45 H 3.310248 1.090397 2.180604 2.759719 4.196315 46 H 6.013988 4.218057 2.779547 2.168794 1.091947 47 H 6.795744 4.716547 3.511107 2.172221 1.092441 48 H 5.800301 4.242880 2.824221 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735582 6.614202 5.702977 0.000000 20 C 3.596481 2.537591 1.474752 4.228313 0.000000 21 C 4.717083 3.035110 2.503617 3.719899 1.400048 22 C 5.973010 4.411853 3.775559 2.453674 2.420810 23 C 6.316784 5.203123 4.267287 1.435700 2.792614 24 C 5.538075 4.939010 3.764648 2.454368 2.420718 25 C 4.155343 3.756388 2.486703 3.720908 1.399618 26 C 3.866608 6.243169 5.750366 10.265572 6.752704 27 C 4.883020 7.242775 6.558778 10.508359 7.369650 28 C 6.138803 8.536370 7.912794 11.845040 8.751328 29 C 6.585609 8.990824 8.553181 12.888417 9.542914 30 C 5.873509 8.211976 7.955605 12.700139 9.081658 31 C 4.526809 6.845988 6.598005 11.456114 7.748366 32 H 6.799650 7.999914 7.096290 8.866431 7.171565 33 H 5.699186 7.612372 7.191530 11.226134 8.044364 34 H 2.462898 4.205591 3.185711 7.077219 3.780436 35 H 2.119924 4.266244 4.328778 9.791499 5.699083 36 H 3.490190 1.079737 2.208320 6.610875 2.939441 37 H 4.822916 2.753820 2.728975 4.585131 2.160760 38 H 6.860113 5.077918 4.649085 2.674430 3.403840 39 H 6.179633 5.875502 4.633398 2.675654 3.403791 40 H 3.777270 4.022341 2.685851 4.594616 2.150442 41 H 4.905386 7.146771 6.288544 9.751860 6.912497 42 H 7.650976 10.058730 9.631167 13.907516 10.615001 43 H 6.516480 8.769547 8.653846 13.590462 9.854895 44 H 3.359474 5.097905 4.953262 9.791484 6.061278 45 H 2.575758 3.926638 3.505871 8.032524 4.421636 46 H 2.771998 4.808302 4.204384 8.591981 5.104575 47 H 2.697876 4.501950 4.416656 9.466631 5.610870 48 H 3.440267 5.717014 5.413288 10.251239 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788414 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008377 9.045998 9.003597 7.910618 6.707481 27 C 8.683866 9.587460 9.346233 8.140940 7.064461 28 C 10.067086 10.970987 10.707339 9.482103 8.429786 29 C 10.820960 11.824528 11.687953 10.518350 9.384615 30 C 10.294408 11.398306 11.424166 10.348641 9.125593 31 C 8.937428 10.065568 10.151208 9.126043 7.870802 32 H 7.926457 8.358595 8.084669 7.338316 6.851623 33 H 9.043236 9.999687 10.059141 9.171687 8.125475 34 H 5.098521 5.984120 5.823881 4.714509 3.533799 35 H 6.793271 8.061611 8.386626 7.535236 6.162730 36 H 2.942360 4.261485 5.271876 5.280245 4.280314 37 H 1.084486 2.133641 3.385884 3.872652 3.401377 38 H 2.147263 1.083897 2.156818 3.407376 3.872602 39 H 3.872391 3.407504 2.156281 1.083985 2.147816 40 H 3.395018 3.872289 3.391184 2.142869 1.083571 41 H 8.245480 9.034171 8.660963 7.402957 6.428259 42 H 11.899084 12.891575 12.727141 11.537979 10.426067 43 H 11.020433 12.176492 12.285881 11.256863 10.001128 44 H 6.998506 8.151146 8.472244 7.719714 6.495223 45 H 5.339983 6.428716 6.725879 6.025069 4.851148 46 H 6.463407 7.450195 7.320496 6.160238 4.928945 47 H 6.816519 7.973378 8.115796 7.142581 5.826635 48 H 7.844925 8.947018 8.939311 7.825654 6.543507 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390394 0.000000 31 C 1.394813 2.379015 2.720870 2.393842 1.384226 32 H 5.571968 5.508184 6.292233 7.062078 7.112984 33 H 3.039469 3.519062 3.894068 3.886017 3.446299 34 H 3.197160 3.608521 4.993062 5.876727 5.635443 35 H 2.757149 4.038904 4.997526 5.053980 4.097899 36 H 7.296664 8.317851 9.606336 10.030250 9.206822 37 H 8.305380 9.121417 10.490006 11.129298 10.478461 38 H 10.017188 10.603374 11.987683 12.810996 12.339060 39 H 8.138858 8.185017 9.473507 10.602734 10.574489 40 H 5.903040 6.145363 7.489147 8.493080 8.325112 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907721 3.404379 2.147170 1.083163 2.162537 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748600 3.987468 4.922252 4.980822 4.053174 45 H 3.461189 4.469660 5.690330 6.120461 5.429146 46 H 3.332298 3.678795 4.772511 5.478568 5.250822 47 H 4.011284 4.743907 5.668832 5.992902 5.429109 48 H 2.669413 3.206003 3.958348 4.274013 3.879747 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987672 4.161772 0.000000 34 H 4.435530 4.999073 4.917508 0.000000 35 H 2.822259 7.126004 4.727873 3.497590 0.000000 36 H 7.843313 8.811920 8.542844 5.245357 5.211427 37 H 9.099618 8.383422 9.217239 5.628662 6.805515 38 H 10.991841 9.103724 10.832849 7.004682 8.928713 39 H 9.428005 7.387989 9.449270 5.000107 8.073196 40 H 7.128091 6.501664 7.550379 2.758951 5.623676 41 H 3.366855 5.163960 4.095548 3.167663 4.521614 42 H 3.386798 7.822888 4.648150 6.929940 6.061530 43 H 2.135388 7.906600 3.970835 6.557121 4.570428 44 H 2.817154 5.159665 2.705648 3.630512 2.567502 45 H 4.112119 4.598782 3.800777 2.535820 3.068463 46 H 4.260259 7.381392 6.168694 2.655953 3.061224 47 H 4.435387 8.581584 6.759717 3.899519 2.514262 48 H 3.079914 7.835956 5.637747 3.749934 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727132 2.458310 0.000000 39 H 6.290734 4.956590 4.301983 0.000000 40 H 4.746275 4.297258 4.956165 2.472958 0.000000 41 H 8.222499 8.794619 10.072382 7.344495 5.464460 42 H 11.094240 12.212394 13.882495 11.581745 9.514895 43 H 9.715171 11.120616 13.085377 11.535254 9.242350 44 H 5.988248 7.000961 8.947588 8.244553 6.076719 45 H 4.832423 5.444039 7.240917 6.600367 4.560011 46 H 5.819320 6.901120 8.477543 6.381350 4.040927 47 H 5.394050 7.007683 8.907836 7.553415 5.155222 48 H 6.714874 8.126432 9.937833 8.087023 5.700774 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469887 5.977601 4.533250 0.000000 45 H 4.538873 7.175540 6.084900 1.772508 0.000000 46 H 3.518084 6.438934 6.085551 4.762001 4.407699 47 H 4.912428 6.912933 6.010020 4.911740 4.850892 48 H 3.563381 5.175713 4.578548 4.426064 4.754456 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321905 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410249529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985714005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3579 3429. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000138 0.000001304 0.000000626 2 9 0.000000561 0.000001680 0.000001166 3 9 -0.000001365 0.000000155 -0.000000169 4 8 -0.000000327 -0.000001358 0.000000417 5 7 0.000001654 -0.000000413 0.000000390 6 7 0.000000254 -0.000000482 0.000000012 7 7 0.000002453 -0.000000347 0.000000604 8 7 0.000000065 0.000000526 -0.000000242 9 7 0.000000237 -0.000003297 -0.000000996 10 6 0.000001177 -0.000001500 -0.000001209 11 6 0.000001754 -0.000000621 0.000001127 12 6 0.000000920 0.000000926 0.000000946 13 6 -0.000000061 0.000000816 0.000000947 14 6 -0.000001710 0.000000487 0.000000265 15 6 -0.000001059 0.000001258 0.000000171 16 6 0.000000080 0.000000955 0.000000068 17 6 -0.000000232 0.000001051 0.000000234 18 6 -0.000000070 0.000000120 -0.000000031 19 6 -0.000000600 -0.000001890 -0.000002148 20 6 -0.000000154 -0.000000461 0.000000000 21 6 0.000000222 -0.000000804 0.000000185 22 6 -0.000000322 -0.000001038 -0.000000317 23 6 -0.000000018 -0.000001904 -0.000001050 24 6 -0.000000176 -0.000001888 -0.000001412 25 6 -0.000000117 -0.000000980 -0.000001004 26 6 -0.000000667 0.000000345 0.000000016 27 6 -0.000000593 0.000000280 -0.000000234 28 6 -0.000000094 0.000000455 -0.000000289 29 6 -0.000000981 0.000000980 0.000000589 30 6 0.000000188 0.000001346 0.000000505 31 6 -0.000000275 0.000001569 0.000000759 32 1 0.000001562 -0.000001904 -0.000000595 33 1 0.000001107 0.000000185 0.000000299 34 1 -0.000000180 0.000000360 -0.000000805 35 1 0.000000119 0.000001278 0.000000970 36 1 0.000000355 0.000000740 0.000000500 37 1 0.000000820 -0.000000466 -0.000000090 38 1 0.000000527 -0.000001441 -0.000000878 39 1 -0.000000910 -0.000001881 -0.000001450 40 1 -0.000000829 -0.000000788 -0.000000779 41 1 -0.000000527 -0.000000252 -0.000000307 42 1 -0.000000582 0.000001191 0.000000556 43 1 0.000000148 0.000001866 0.000001222 44 1 0.000000843 0.000000554 0.000000940 45 1 0.000000976 -0.000000153 0.000000193 46 1 -0.000001494 0.000000485 -0.000000290 47 1 -0.000001410 0.000001625 0.000000211 48 1 -0.000001406 0.000001332 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000000960 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 0.000000246 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= 2.05D-11 DEPred=-5.77D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00257 0.00442 0.00523 0.00666 Eigenvalues --- 0.00900 0.00948 0.01206 0.01338 0.01637 Eigenvalues --- 0.01713 0.01815 0.01916 0.01953 0.01984 Eigenvalues --- 0.02078 0.02125 0.02140 0.02174 0.02185 Eigenvalues --- 0.02219 0.02237 0.02358 0.02382 0.02398 Eigenvalues --- 0.02446 0.02640 0.02718 0.02775 0.03020 Eigenvalues --- 0.03404 0.03579 0.04140 0.04295 0.04708 Eigenvalues --- 0.04852 0.04994 0.05397 0.05448 0.05542 Eigenvalues --- 0.05734 0.05879 0.06387 0.06928 0.07372 Eigenvalues --- 0.07689 0.08217 0.08821 0.09714 0.09977 Eigenvalues --- 0.12112 0.13105 0.13454 0.14041 0.14309 Eigenvalues --- 0.14601 0.14856 0.15048 0.15313 0.15335 Eigenvalues --- 0.15740 0.15835 0.15884 0.15983 0.16348 Eigenvalues --- 0.17179 0.18295 0.18919 0.19859 0.20221 Eigenvalues --- 0.20887 0.21355 0.21653 0.21898 0.22162 Eigenvalues --- 0.22519 0.23071 0.23328 0.23973 0.24210 Eigenvalues --- 0.24626 0.24867 0.25096 0.26683 0.27066 Eigenvalues --- 0.28388 0.29065 0.29505 0.30331 0.30734 Eigenvalues --- 0.31198 0.32162 0.33187 0.33426 0.33882 Eigenvalues --- 0.34275 0.34380 0.34806 0.34975 0.35309 Eigenvalues --- 0.35360 0.35412 0.35545 0.35602 0.35785 Eigenvalues --- 0.35837 0.35916 0.36211 0.36431 0.36893 Eigenvalues --- 0.37289 0.37727 0.38226 0.38839 0.39185 Eigenvalues --- 0.41016 0.41510 0.42087 0.43576 0.44504 Eigenvalues --- 0.44750 0.45667 0.46259 0.46800 0.47603 Eigenvalues --- 0.47894 0.48768 0.49130 0.49847 0.50475 Eigenvalues --- 0.51139 0.51886 0.52808 0.53944 0.58861 Eigenvalues --- 0.61667 0.66036 1.25517 Eigenvalue 1 is 4.22D-07 Eigenvector: D65 D66 D67 D63 D58 1 -0.23972 -0.21894 -0.18536 -0.18536 0.16517 D68 D64 D59 A85 D57 1 -0.16459 -0.16458 0.16457 0.16156 0.15517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-3.04719436D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.36698 0.45817 0.00992 0.15812 0.00680 Iteration 1 RMS(Cart)= 0.00003479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 -0.00001 -0.00001 2.65227 R6 1.83986 0.00000 0.00000 -0.00001 -0.00001 1.83985 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55525 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00001 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00001 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78687 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64571 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64489 R35 2.61840 0.00000 0.00000 0.00000 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 -0.00001 -0.00001 2.63362 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 R48 2.62746 0.00000 0.00000 0.00001 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 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-0.00867 D124 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.167005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992070 7.926235 6.673690 2 9 0 -2.014843 10.809384 2.836353 3 9 0 2.403548 9.481225 -0.007307 4 8 0 1.073320 8.394770 4.462039 5 7 0 1.118719 11.163823 5.087797 6 7 0 2.143221 10.900640 5.930128 7 7 0 2.713886 12.533210 4.472634 8 7 0 -0.509829 7.358252 6.485066 9 7 0 3.787356 4.284619 11.983447 10 6 0 3.070909 11.746322 5.522147 11 6 0 1.479616 12.132308 4.227407 12 6 0 -0.105607 10.394861 5.142199 13 6 0 -0.065303 9.168654 4.189071 14 6 0 -1.364273 8.316383 4.369061 15 6 0 -1.369591 7.100453 3.431400 16 6 0 -1.497258 7.857325 5.797617 17 6 0 -2.208334 7.236622 8.038626 18 6 0 -0.889735 7.008690 7.764416 19 6 0 2.997194 4.747616 11.272020 20 6 0 0.110862 6.432111 8.681613 21 6 0 -0.107456 6.402903 10.064230 22 6 0 0.833244 5.848476 10.917202 23 6 0 2.017884 5.319971 10.391906 24 6 0 2.251843 5.352191 9.013050 25 6 0 1.301851 5.905425 8.168711 26 6 0 0.057819 9.654027 2.747334 27 6 0 1.183243 9.331012 1.991455 28 6 0 1.306127 9.807519 0.696388 29 6 0 0.343032 10.607147 0.103583 30 6 0 -0.785389 10.935841 0.846434 31 6 0 -0.906461 10.458301 2.140026 32 1 0 4.037435 11.801932 6.002446 33 1 0 0.820403 12.509017 3.458614 34 1 0 0.916319 7.957510 5.317649 35 1 0 -2.220441 8.952041 4.132474 36 1 0 -2.756587 7.023069 8.943969 37 1 0 -1.010487 6.831439 10.484948 38 1 0 0.658980 5.831233 11.986860 39 1 0 3.171046 4.943552 8.609190 40 1 0 1.477146 5.927134 7.099635 41 1 0 1.958997 8.713472 2.423631 42 1 0 0.474330 10.962681 -0.911109 43 1 0 -1.570775 11.558141 0.434469 44 1 0 -0.944916 11.045786 4.895000 45 1 0 -0.214888 10.059238 6.173885 46 1 0 -0.487685 6.482565 3.612513 47 1 0 -2.263810 6.495551 3.598394 48 1 0 -1.361953 7.422331 2.387646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727337 5.419648 0.000000 4 O 4.651701 4.243816 4.788001 0.000000 5 N 5.467689 3.874770 5.517427 2.839242 0.000000 6 N 5.980902 5.183558 6.110290 3.095054 1.352180 7 N 7.656814 5.292435 5.429622 4.451770 2.190479 8 N 2.553371 5.242946 7.426014 2.770084 4.368856 9 N 9.349626 12.645450 13.141455 8.990601 10.099261 10 C 7.258018 5.827196 6.012562 4.043154 2.083029 11 C 6.608429 3.987029 5.080817 3.766872 1.344797 12 C 4.095272 3.022241 5.800689 2.419266 1.446803 13 C 4.035208 2.884882 4.878783 1.403522 2.488035 14 C 2.848378 2.997914 5.891174 2.440625 3.845745 15 C 3.718441 3.811378 5.632882 2.950472 5.044434 16 C 1.733989 4.213269 7.179866 2.946266 4.275525 17 C 1.718388 6.313930 9.541736 4.990243 5.932924 18 C 2.539957 6.324314 8.795386 4.084176 5.335102 19 C 8.192652 11.533691 12.246742 7.961084 9.107195 20 C 3.986520 7.605670 9.489512 4.752174 6.026640 21 C 4.705029 8.677408 10.826684 6.061873 6.995338 22 C 6.079268 9.900623 11.619278 6.943369 7.894073 23 C 6.761463 10.172656 11.207516 6.746103 7.943091 24 C 6.292609 9.281011 9.921632 5.599812 7.103989 25 C 4.975592 7.967642 8.991516 4.470847 6.097239 26 C 5.263398 2.374595 3.622203 2.357368 2.980396 27 C 6.428838 3.623147 2.346649 2.644318 3.598707 28 C 7.598807 4.075785 1.343870 4.028671 4.599908 29 C 7.840695 3.615038 2.350686 4.942072 5.074836 30 C 6.919832 2.342504 3.607506 4.794209 4.654756 31 C 5.596001 1.355227 4.064711 3.683672 3.645335 32 H 8.055156 6.902128 6.646232 4.771539 3.124527 33 H 6.773003 3.363716 4.866876 4.242389 2.133724 34 H 4.137068 4.783485 5.734869 0.973608 3.220907 35 H 2.847011 2.274186 6.228892 3.356788 4.117598 36 H 2.454654 7.224220 10.620493 6.052887 6.858127 37 H 4.432937 8.679504 11.347441 6.562140 7.241016 38 H 6.778567 10.754679 12.658042 7.960297 8.731836 39 H 7.115235 9.727646 9.768499 5.788801 7.436669 40 H 4.914440 7.362468 7.999901 3.634448 5.621288 41 H 6.572352 4.511606 2.587766 2.245240 3.715921 42 H 8.874971 4.501438 2.594889 5.985288 6.036767 43 H 7.357901 2.554776 4.505995 5.763635 5.389093 44 H 4.133543 2.332093 6.139436 3.359854 2.075980 45 H 3.537266 3.865446 6.737762 2.712996 2.044066 46 H 4.210336 4.653601 5.518540 2.610547 5.164414 47 H 3.469102 4.387693 6.610565 3.935652 5.954208 48 H 4.613174 3.478467 4.914656 3.343546 5.238637 6 7 8 9 10 6 N 0.000000 7 N 2.261688 0.000000 8 N 4.460397 6.420468 0.000000 9 N 9.116885 11.207315 7.625301 0.000000 10 C 1.319936 1.359462 5.744915 9.896398 0.000000 11 C 2.203778 1.320712 5.643273 11.272447 2.087475 12 C 2.435954 3.601443 3.344799 9.964582 3.472904 13 C 3.302822 4.373160 2.957490 9.972416 4.272855 14 C 4.627941 5.867175 2.474988 10.038590 5.724066 15 C 5.746730 6.875594 3.182848 10.375959 6.758207 16 C 4.746832 6.430646 1.302564 8.885711 6.005691 17 C 6.066862 8.062157 2.305051 7.760428 7.385151 18 C 5.264096 7.371718 1.379586 6.862650 6.569598 19 C 8.192972 10.340570 6.483021 1.159677 9.058055 20 C 5.627513 7.855867 2.463293 5.387991 6.854556 21 C 6.510452 8.763936 3.726260 4.831158 7.699652 22 C 7.218816 9.473908 4.871047 3.508462 8.300503 23 C 7.146121 9.356977 5.080091 2.595378 8.131507 24 C 6.348346 8.508578 4.247566 3.510095 7.330906 25 C 5.538170 7.718961 2.868371 4.832904 6.652063 26 C 4.004139 4.280309 4.423058 11.315731 4.599565 27 C 4.347233 4.330495 5.191417 11.492927 4.675766 28 C 5.411809 4.865307 6.542583 12.808459 5.491936 29 C 6.105362 5.330973 7.211519 13.891324 6.172509 30 C 5.867021 5.286382 6.683505 13.754337 6.114753 31 C 4.884782 4.780503 5.352288 12.531528 5.377472 32 H 2.098953 2.151017 6.376271 9.609626 1.080719 33 H 3.231889 2.148045 6.120401 12.211319 3.147165 34 H 3.246911 4.988218 1.938007 8.134239 4.363390 35 H 5.105893 6.106395 3.316783 10.932348 6.143092 36 H 6.937356 8.959942 3.347607 7.717559 8.244858 37 H 6.873911 9.084551 4.065372 5.634810 8.089700 38 H 8.036533 10.276319 5.828177 3.489808 9.088355 39 H 6.612163 8.655808 4.887896 3.492798 7.471114 40 H 5.152394 7.216017 2.524651 5.646817 6.236305 41 H 4.136806 4.399848 4.942365 10.693349 4.476084 42 H 7.042128 6.038779 8.286366 14.894369 6.981626 43 H 6.665459 5.967902 7.441397 14.662626 6.889493 44 H 3.260237 3.972109 4.039247 10.879056 4.124428 45 H 2.515562 4.194342 2.734803 9.116754 3.750663 46 H 5.640247 6.899286 3.003144 9.652952 6.634562 47 H 6.653098 7.873695 3.486198 10.574212 7.728561 48 H 6.077340 6.861539 4.185578 11.333138 6.940624 11 12 13 14 15 11 C 0.000000 12 C 2.523589 0.000000 13 C 3.342378 1.553595 0.000000 14 C 4.761204 2.549913 1.563997 0.000000 15 C 5.837052 3.921430 2.559822 1.535487 0.000000 16 C 5.440847 2.967381 2.521408 1.506384 2.487597 17 C 7.217625 4.773387 4.810862 3.917146 4.684929 18 C 6.661510 4.353967 4.257725 3.669289 4.360471 19 C 10.318105 8.893450 8.893404 8.911192 9.277929 20 C 7.362451 5.317678 5.263329 4.931999 5.495740 21 C 8.331470 6.337359 6.493739 6.138074 6.787783 22 C 9.200962 7.409570 7.556369 7.334699 7.902984 23 C 9.203191 7.604153 7.591258 7.529418 7.943157 24 C 8.334789 6.780087 6.573076 6.590096 6.879391 25 C 7.371537 5.594260 5.324970 5.230514 5.568375 26 C 3.217764 2.512154 1.526221 2.538037 3.004361 27 C 3.596468 3.566524 2.532734 3.629369 3.683177 28 C 4.231175 4.701404 3.806285 4.779440 4.686999 29 C 4.541350 5.063002 4.350541 5.133886 5.128776 30 C 4.241787 4.382734 3.848986 4.427817 4.661925 31 C 3.585083 3.107801 2.563068 3.125060 3.627296 32 H 3.130871 4.459223 5.201437 6.632907 7.612497 33 H 1.080516 2.856853 3.532148 4.814552 5.835185 34 H 4.351422 2.648734 1.924615 2.495939 3.085104 35 H 4.879911 2.752053 2.166735 1.092272 2.154955 36 H 8.142217 5.731504 5.869889 4.953886 5.684907 37 H 8.570685 6.485503 6.781888 6.303515 7.067804 38 H 10.029263 8.262003 8.512842 8.264405 8.883801 39 H 8.587152 7.243843 6.918302 7.065679 7.216586 40 H 6.837682 5.128084 4.621470 4.608493 4.789210 41 H 3.895107 3.805294 2.724291 3.871240 3.833657 42 H 5.364976 6.107477 5.433376 6.185753 6.097067 43 H 4.901115 5.065833 4.698205 5.102220 5.375226 44 H 2.739446 1.090527 2.189903 2.811070 4.229435 45 H 3.310248 1.090395 2.180596 2.759714 4.196304 46 H 6.013980 4.218053 2.779550 2.168792 1.091946 47 H 6.795729 4.716544 3.511099 2.172216 1.092439 48 H 5.800269 4.242864 2.824195 2.173784 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226558 1.365960 0.000000 19 C 7.735598 6.614191 5.702978 0.000000 20 C 3.596486 2.537585 1.474750 4.228315 0.000000 21 C 4.717084 3.035103 2.503614 3.719891 1.400052 22 C 5.973011 4.411842 3.775555 2.453664 2.420811 23 C 6.316793 5.203115 4.267286 1.435702 2.792614 24 C 5.538092 4.939004 3.764650 2.454385 2.420719 25 C 4.155359 3.756382 2.486704 3.720919 1.399615 26 C 3.866604 6.243161 5.750371 10.265626 6.752720 27 C 4.883001 7.242757 6.558772 10.508416 7.369656 28 C 6.138791 8.536358 7.912791 11.845097 8.751335 29 C 6.585606 8.990817 8.553184 12.888470 9.542925 30 C 5.873519 8.211979 7.955619 12.700193 9.081678 31 C 4.526819 6.845989 6.598019 11.456167 7.748387 32 H 6.799611 7.999857 7.096246 8.866447 7.171534 33 H 5.699187 7.612352 7.191530 11.226179 8.044374 34 H 2.462876 4.205574 3.185712 7.077287 3.780457 35 H 2.119930 4.266243 4.328787 9.791529 5.699096 36 H 3.490190 1.079738 2.208323 6.610863 2.939442 37 H 4.822910 2.753816 2.728973 4.585118 2.160764 38 H 6.860112 5.077910 4.649082 2.674410 3.403843 39 H 6.179650 5.875496 4.633399 2.675683 3.403790 40 H 3.777296 4.022341 2.685856 4.594628 2.150439 41 H 4.905350 7.146740 6.288524 9.751916 6.912492 42 H 7.650973 10.058725 9.631170 13.907570 10.615012 43 H 6.516502 8.769561 8.653869 13.590516 9.854921 44 H 3.359476 5.097876 4.953255 9.791505 6.061279 45 H 2.575747 3.926607 3.505860 8.032546 4.421636 46 H 2.771981 4.808296 4.204372 8.592001 5.104564 47 H 2.697891 4.501991 4.416688 9.466678 5.610901 48 H 3.440266 5.717029 5.413293 10.251262 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407735 1.399509 0.000000 24 C 2.788417 2.425802 1.398935 0.000000 25 C 2.413840 2.788734 2.407916 1.386168 0.000000 26 C 8.008376 9.046007 9.003631 7.910672 6.707530 27 C 8.683860 9.587466 9.346264 8.140989 7.064503 28 C 10.067080 10.970993 10.707369 9.482151 8.429826 29 C 10.820956 11.824534 11.687983 10.518399 9.384658 30 C 10.294410 11.398316 11.424201 10.348697 9.125644 31 C 8.937431 10.065579 10.151244 9.126100 7.870855 32 H 7.926395 8.358547 8.084663 7.338341 6.851636 33 H 9.043214 9.999676 10.059170 9.171747 8.125530 34 H 5.098524 5.984139 5.823928 4.714584 3.533870 35 H 6.793272 8.061616 8.386646 7.535269 6.162761 36 H 2.942360 4.261479 5.271872 5.280244 4.280312 37 H 1.084486 2.133636 3.385886 3.872654 3.401376 38 H 2.147263 1.083898 2.156824 3.407381 3.872603 39 H 3.872393 3.407510 2.156281 1.083985 2.147816 40 H 3.395018 3.872288 3.391179 2.142865 1.083569 41 H 8.245466 9.034172 8.660989 7.403000 6.428290 42 H 11.899080 12.891580 12.727171 11.538027 10.426109 43 H 11.020439 12.176505 12.285919 11.256921 10.001184 44 H 6.998474 8.151123 8.472256 7.719756 6.495264 45 H 5.339955 6.428698 6.725893 6.025107 4.851185 46 H 6.463403 7.450195 7.320496 6.160240 4.928942 47 H 6.816560 7.973419 8.115830 7.142611 5.826662 48 H 7.844931 8.947024 8.939317 7.825661 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393654 0.000000 28 C 2.405871 1.385410 0.000000 29 C 2.824748 2.428690 1.385054 0.000000 30 C 2.442840 2.786048 2.381189 1.390396 0.000000 31 C 1.394817 2.379016 2.720873 2.393843 1.384226 32 H 5.571948 5.508167 6.292216 7.062061 7.112960 33 H 3.039478 3.519080 3.894087 3.886030 3.446293 34 H 3.197141 3.608507 4.993049 5.876710 5.635426 35 H 2.757147 4.038891 4.997520 5.053981 4.097913 36 H 7.296650 8.317831 9.606321 10.030238 9.206817 37 H 8.305356 9.121388 10.489979 11.129273 10.478441 38 H 10.017185 10.603368 11.987678 12.810989 12.339056 39 H 8.138926 8.185083 9.473571 10.602798 10.574559 40 H 5.903113 6.145426 7.489206 8.493143 8.325186 41 H 2.145671 1.081630 2.146287 3.402935 3.867573 42 H 3.907718 3.404377 2.147168 1.083164 2.162538 43 H 3.409885 3.868970 3.377846 2.162529 1.083423 44 H 2.748624 3.987490 4.922280 4.980852 4.053198 45 H 3.461187 4.469653 5.690327 6.120460 5.429146 46 H 3.332308 3.678787 4.772511 5.478581 5.250855 47 H 4.011263 4.743866 5.668794 5.992874 5.429105 48 H 2.669381 3.205940 3.958298 4.273987 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416053 0.000000 33 H 2.987670 4.161772 0.000000 34 H 4.435512 4.998989 4.917462 0.000000 35 H 2.822270 7.125987 4.727885 3.497570 0.000000 36 H 7.843304 8.811857 8.542811 5.245342 5.211418 37 H 9.099597 8.383325 9.217181 5.628640 6.805503 38 H 10.991838 9.103649 10.832814 7.004688 8.928712 39 H 9.428075 7.388040 9.449351 5.000198 8.073235 40 H 7.128168 6.501705 7.550466 2.759063 5.623723 41 H 3.366854 5.163953 4.095577 3.167648 4.521588 42 H 3.386799 7.822870 4.648161 6.929923 6.061533 43 H 2.135390 7.906569 3.970813 6.557106 4.570455 44 H 2.817178 5.159652 2.705661 3.630465 2.567523 45 H 4.112120 4.598764 3.800782 2.535750 3.068466 46 H 4.260289 7.381338 6.168703 2.655970 3.061228 47 H 4.435383 8.581541 6.759711 3.899537 2.514253 48 H 3.079919 7.835884 5.637733 3.749915 2.474154 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727130 2.458307 0.000000 39 H 6.290731 4.956592 4.301989 0.000000 40 H 4.746276 4.297258 4.956164 2.472952 0.000000 41 H 8.222469 8.794584 10.072373 7.344556 5.464511 42 H 11.094229 12.212368 13.882487 11.581809 9.514956 43 H 9.715175 11.120601 13.085375 11.535326 9.242430 44 H 5.988202 7.000896 8.947543 8.244611 6.076792 45 H 4.832383 5.443981 7.240881 6.600418 4.560075 46 H 5.819320 6.901115 8.477545 6.381352 4.040926 47 H 5.394097 7.007729 8.907884 7.553439 5.155244 48 H 6.714893 8.126437 9.937841 8.087029 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519446 0.000000 44 H 4.469906 5.977630 4.533271 0.000000 45 H 4.538861 7.175539 6.084902 1.772502 0.000000 46 H 3.518044 6.438949 6.085599 4.762017 4.407678 47 H 4.912366 6.912906 6.010036 4.911752 4.850887 48 H 3.563291 5.175693 4.578584 4.426078 4.754434 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321934 0.0729796 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5420717453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4996181469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000008 0.000001 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1653 1462. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000000993 0.000001177 0.000002256 2 9 0.000001514 0.000001095 0.000000391 3 9 -0.000000476 -0.000000552 -0.000001595 4 8 0.000001389 -0.000002839 0.000000196 5 7 -0.000008052 0.000000296 -0.000002392 6 7 0.000004283 0.000001642 -0.000001686 7 7 0.000000589 -0.000004239 0.000004984 8 7 0.000002467 0.000001171 0.000000595 9 7 -0.000003679 0.000000341 -0.000005101 10 6 0.000006943 0.000002988 -0.000001152 11 6 0.000004209 -0.000001884 0.000001203 12 6 -0.000002800 0.000003008 -0.000000928 13 6 -0.000003386 0.000004579 -0.000001854 14 6 -0.000000125 0.000001282 -0.000000461 15 6 -0.000001585 0.000003158 0.000000738 16 6 -0.000001668 0.000000259 0.000001304 17 6 -0.000003475 0.000002669 -0.000000142 18 6 -0.000000099 0.000000132 -0.000003854 19 6 0.000003271 -0.000006340 -0.000001221 20 6 -0.000000881 0.000000564 0.000003502 21 6 -0.000000264 -0.000000564 -0.000001948 22 6 0.000004189 -0.000002550 -0.000002447 23 6 -0.000003404 0.000000975 0.000004548 24 6 0.000000319 -0.000002133 0.000000128 25 6 0.000000801 -0.000001743 -0.000001719 26 6 -0.000005147 0.000003318 0.000000646 27 6 0.000001284 -0.000001040 -0.000001823 28 6 -0.000000937 0.000000291 0.000001328 29 6 -0.000001952 0.000003357 0.000000351 30 6 0.000000786 -0.000000406 0.000000919 31 6 0.000001386 0.000001551 0.000001815 32 1 0.000002100 -0.000002049 -0.000000764 33 1 0.000001499 -0.000000849 0.000001525 34 1 0.000002628 -0.000004534 0.000002616 35 1 0.000000952 0.000000103 0.000001527 36 1 0.000001052 0.000000112 0.000000735 37 1 0.000000245 -0.000000334 -0.000000431 38 1 0.000000423 -0.000001890 -0.000001425 39 1 -0.000000775 -0.000002329 -0.000001464 40 1 -0.000001022 -0.000000470 -0.000002171 41 1 0.000000372 0.000000227 -0.000000347 42 1 -0.000000661 0.000001167 0.000000717 43 1 -0.000000204 0.000001470 0.000001017 44 1 0.000002385 -0.000000835 0.000000065 45 1 0.000001357 -0.000000400 0.000002173 46 1 -0.000001077 -0.000000043 -0.000000512 47 1 -0.000002316 0.000000276 0.000000229 48 1 -0.000001467 0.000000813 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008052 RMS 0.000002230 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 0.000008265 RMS 0.000001465 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= 8.21D-10 DEPred=-5.17D-11 R=-1.59D+01 Trust test=-1.59D+01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00222 0.00451 0.00506 0.00748 Eigenvalues --- 0.00811 0.00931 0.01165 0.01400 0.01630 Eigenvalues --- 0.01705 0.01846 0.01921 0.01942 0.01987 Eigenvalues --- 0.02058 0.02119 0.02131 0.02149 0.02171 Eigenvalues --- 0.02221 0.02236 0.02265 0.02360 0.02382 Eigenvalues --- 0.02440 0.02490 0.02677 0.02743 0.02967 Eigenvalues --- 0.03356 0.03556 0.04021 0.04378 0.04437 Eigenvalues --- 0.04836 0.04988 0.05059 0.05372 0.05448 Eigenvalues --- 0.05701 0.05741 0.06222 0.06734 0.06912 Eigenvalues --- 0.07290 0.08042 0.08592 0.09322 0.11307 Eigenvalues --- 0.12306 0.12991 0.13815 0.14123 0.14448 Eigenvalues --- 0.14713 0.14944 0.15277 0.15321 0.15667 Eigenvalues --- 0.15788 0.15858 0.15965 0.16060 0.17104 Eigenvalues --- 0.17261 0.18210 0.19516 0.19784 0.20241 Eigenvalues --- 0.20882 0.21174 0.21687 0.21791 0.22169 Eigenvalues --- 0.22460 0.22926 0.23375 0.23856 0.24116 Eigenvalues --- 0.24526 0.24751 0.25139 0.26457 0.26979 Eigenvalues --- 0.28256 0.29074 0.29389 0.30041 0.30726 Eigenvalues --- 0.31821 0.32694 0.33243 0.33292 0.33961 Eigenvalues --- 0.34186 0.34491 0.34808 0.35110 0.35208 Eigenvalues --- 0.35374 0.35426 0.35577 0.35624 0.35731 Eigenvalues --- 0.35809 0.35858 0.36354 0.36571 0.37168 Eigenvalues --- 0.37707 0.37831 0.38415 0.39065 0.40099 Eigenvalues --- 0.41188 0.41608 0.42292 0.43500 0.44392 Eigenvalues --- 0.45359 0.45785 0.46532 0.47030 0.47347 Eigenvalues --- 0.47503 0.48351 0.49092 0.49749 0.50392 Eigenvalues --- 0.51152 0.51856 0.52521 0.54007 0.58517 Eigenvalues --- 0.61243 0.65947 1.27214 Eigenvalue 1 is 5.30D-07 Eigenvector: D65 D67 D63 D66 D19 1 -0.35016 -0.31245 -0.29799 -0.27687 -0.26086 D17 D18 D68 D64 D12 1 -0.24835 -0.23971 -0.23917 -0.22470 0.18047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-8.70709750D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01218 0.17637 0.44127 0.16526 0.20493 Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65227 0.00001 0.00001 0.00000 0.00001 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55525 0.00001 0.00001 0.00000 0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 -0.00001 2.60704 R15 2.19147 -0.00001 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 -0.00001 0.00000 -0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 -0.00001 0.00000 -0.00001 2.64571 R34 2.64489 0.00000 0.00001 0.00000 0.00001 2.64490 R35 2.61839 0.00000 0.00001 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63362 0.00000 0.00001 0.00000 0.00001 2.63363 R44 2.63582 0.00000 -0.00001 0.00000 -0.00001 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86265 0.00001 0.00002 0.00000 0.00002 1.86268 A3 1.91282 -0.00001 -0.00001 0.00000 -0.00001 1.91281 A4 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A5 2.25741 0.00000 0.00001 0.00000 0.00001 2.25742 A6 1.78775 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78552 0.00000 0.00001 0.00000 0.00001 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00001 0.00000 0.00000 2.15100 A12 1.92902 0.00000 0.00001 0.00000 0.00001 1.92903 A13 2.14429 0.00000 -0.00001 0.00000 -0.00001 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00001 0.00000 0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 -0.00001 1.85873 A18 1.93051 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91444 0.00000 0.00001 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3.13905 D87 -3.11541 0.00000 -0.00001 0.00000 -0.00001 -3.11541 D88 0.01636 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00001 3.13873 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D91 0.00694 0.00000 -0.00001 0.00000 -0.00001 0.00693 D92 -3.13082 0.00000 -0.00002 0.00000 -0.00002 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 -0.00001 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13873 0.00000 -0.00001 0.00000 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00000 -0.00001 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02628 0.00000 -0.00001 0.00000 -0.00002 0.02627 D103 0.00143 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13657 0.00000 -0.00002 0.00000 -0.00002 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10758 0.00000 0.00001 0.00001 0.00001 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00458 0.00000 0.00002 0.00000 0.00002 0.00461 D112 -3.13511 0.00000 0.00002 0.00000 0.00002 -3.13509 D113 -3.14069 0.00000 -0.00002 0.00000 -0.00002 -3.14071 D114 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00100 0.00000 -0.00001 0.00000 -0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00055 0.00000 0.00002 0.00000 0.00002 0.00057 D118 3.14119 0.00000 0.00002 0.00000 0.00002 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13198 D122 0.00093 0.00000 -0.00002 0.00000 -0.00002 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13973 0.00000 -0.00001 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.765853D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926196 6.673679 2 9 0 -2.014828 10.809372 2.836364 3 9 0 2.403542 9.481218 -0.007326 4 8 0 1.073322 8.394724 4.462038 5 7 0 1.118745 11.163819 5.087792 6 7 0 2.143262 10.900645 5.930118 7 7 0 2.713904 12.533225 4.472641 8 7 0 -0.509833 7.358289 6.485084 9 7 0 3.787393 4.284647 11.983399 10 6 0 3.070944 11.746338 5.522142 11 6 0 1.479641 12.132308 4.227408 12 6 0 -0.105581 10.394851 5.142201 13 6 0 -0.065291 9.168640 4.189076 14 6 0 -1.364277 8.316390 4.369069 15 6 0 -1.369635 7.100460 3.431408 16 6 0 -1.497269 7.857335 5.797625 17 6 0 -2.208361 7.236598 8.038618 18 6 0 -0.889751 7.008702 7.764421 19 6 0 2.997204 4.747631 11.271997 20 6 0 0.110850 6.432134 8.681622 21 6 0 -0.107491 6.402868 10.064231 22 6 0 0.833215 5.848440 10.917200 23 6 0 2.017878 5.319996 10.391909 24 6 0 2.251859 5.352266 9.013056 25 6 0 1.301866 5.905498 8.168718 26 6 0 0.057830 9.654017 2.747339 27 6 0 1.183256 9.331005 1.991452 28 6 0 1.306130 9.807516 0.696385 29 6 0 0.343030 10.607147 0.103587 30 6 0 -0.785388 10.935827 0.846443 31 6 0 -0.906448 10.458291 2.140037 32 1 0 4.037475 11.801948 6.002432 33 1 0 0.820424 12.509010 3.458616 34 1 0 0.916333 7.957450 5.317646 35 1 0 -2.220433 8.952062 4.132492 36 1 0 -2.756610 7.023010 8.943955 37 1 0 -1.010547 6.831354 10.484945 38 1 0 0.658926 5.831143 11.986852 39 1 0 3.171078 4.943659 8.609199 40 1 0 1.477172 5.927248 7.099643 41 1 0 1.959021 8.713476 2.423623 42 1 0 0.474319 10.962681 -0.911106 43 1 0 -1.570785 11.558115 0.434480 44 1 0 -0.944888 11.045770 4.894992 45 1 0 -0.214854 10.059237 6.173892 46 1 0 -0.487735 6.482555 3.612496 47 1 0 -2.263859 6.495566 3.598421 48 1 0 -1.362020 7.422332 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898239 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651722 4.243820 4.788023 0.000000 5 N 5.467749 3.874770 5.517433 2.839281 0.000000 6 N 5.980983 5.183566 6.110299 3.095104 1.352187 7 N 7.656876 5.292445 5.429657 4.451832 2.190483 8 N 2.553375 5.242913 7.426033 2.770071 4.368838 9 N 9.349626 12.645396 13.141418 8.990539 10.099212 10 C 7.258099 5.827211 6.012588 4.043220 2.083043 11 C 6.608485 3.987039 5.080830 3.766919 1.344796 12 C 4.095322 3.022240 5.800694 2.419285 1.446806 13 C 4.035234 2.884879 4.878794 1.403529 2.488046 14 C 2.848382 2.997893 5.891189 2.440628 3.845752 15 C 3.718407 3.811349 5.632917 2.950484 5.044455 16 C 1.733991 4.213248 7.179887 2.946272 4.275539 17 C 1.718385 6.313922 9.541760 4.990253 5.932965 18 C 2.539956 6.324289 8.795405 4.084170 5.335110 19 C 8.192652 11.533650 12.246730 7.961040 9.107166 20 C 3.986521 7.605641 9.489529 4.752158 6.026634 21 C 4.705032 8.677400 10.826716 6.061879 6.995374 22 C 6.079273 9.900611 11.619306 6.943366 7.894098 23 C 6.761463 10.172622 11.207524 6.746074 7.943071 24 C 6.292605 9.280956 9.921620 5.599756 7.103928 25 C 4.975589 7.967586 8.991504 4.470789 6.097177 26 C 5.263419 2.374592 3.622209 2.357379 2.980396 27 C 6.428867 3.623147 2.346651 2.644334 3.598707 28 C 7.598827 4.075781 1.343872 4.028687 4.599905 29 C 7.840707 3.615033 2.350686 4.942088 5.074831 30 C 6.919836 2.342499 3.607503 4.794219 4.654755 31 C 5.596012 1.355226 4.064710 3.683678 3.645330 32 H 8.055242 6.902142 6.646255 4.771602 3.124541 33 H 6.773045 3.363722 4.866882 4.242424 2.133717 34 H 4.137105 4.783506 5.734892 0.973612 3.220963 35 H 2.847016 2.274164 6.228904 3.356792 4.117594 36 H 2.454660 7.224226 10.620517 6.052897 6.858183 37 H 4.432942 8.679516 11.347490 6.562168 7.241091 38 H 6.778572 10.754681 12.658082 7.960308 8.731890 39 H 7.115231 9.727581 9.768472 5.788729 7.436583 40 H 4.914430 7.362388 7.999867 3.634350 5.621183 41 H 6.572395 4.511609 2.587767 2.245262 3.715917 42 H 8.874979 4.501432 2.594889 5.985305 6.036763 43 H 7.357892 2.554768 4.505993 5.763642 5.389096 44 H 4.133587 2.332082 6.139424 3.359861 2.075979 45 H 3.537335 3.865450 6.737771 2.713014 2.044065 46 H 4.210318 4.653573 5.518566 2.610558 5.164446 47 H 3.469041 4.387673 6.610610 3.935659 5.954227 48 H 4.613140 3.478439 4.914710 3.343578 5.238671 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460402 6.420465 0.000000 9 N 9.116842 11.207270 7.625280 0.000000 10 C 1.319937 1.359457 5.744927 9.896361 0.000000 11 C 2.203772 1.320711 5.643258 11.272395 2.087475 12 C 2.435968 3.601451 3.344766 9.964529 3.472921 13 C 3.302844 4.373188 2.957472 9.972363 4.272887 14 C 4.627967 5.867195 2.474985 10.038559 5.724098 15 C 5.746774 6.875638 3.182872 10.375948 6.758261 16 C 4.746869 6.430670 1.302565 8.885693 6.005731 17 C 6.066930 8.062204 2.305054 7.760437 7.385219 18 C 5.264129 7.371736 1.379584 6.862647 6.569635 19 C 8.192952 10.340551 6.483007 1.159675 9.058044 20 C 5.627527 7.855872 2.463289 5.387986 6.854577 21 C 6.510512 8.763984 3.726258 4.831168 7.699720 22 C 7.218863 9.473948 4.871044 3.508475 8.300559 23 C 7.146114 9.356969 5.080083 2.595375 8.131510 24 C 6.348292 8.508527 4.247553 3.510073 7.330862 25 C 5.538119 7.718912 2.868357 4.832887 6.652023 26 C 4.004147 4.280331 4.423047 11.315678 4.599586 27 C 4.347238 4.330519 5.191425 11.492879 4.675786 28 C 5.411810 4.865329 6.542589 12.808412 5.491952 29 C 6.105362 5.330990 7.211515 13.891277 6.172521 30 C 5.867025 5.286401 6.683486 13.754283 6.114768 31 C 4.884785 4.780516 5.352266 12.531472 5.377485 32 H 2.098956 2.151015 6.376289 9.609595 1.080719 33 H 3.231882 2.148045 6.120377 12.211264 3.147165 34 H 3.246979 4.988287 1.938003 8.134170 4.363466 35 H 5.105906 6.106400 3.316769 10.932314 6.143108 36 H 6.937436 8.960003 3.347606 7.717566 8.244939 37 H 6.874015 9.084639 4.065373 5.634830 8.089811 38 H 8.036612 10.276391 5.828175 3.489838 9.088446 39 H 6.612077 8.655729 4.887884 3.492759 7.471036 40 H 5.152295 7.215926 2.524629 5.646798 6.236219 41 H 4.136806 4.399865 4.942392 10.693306 4.476097 42 H 7.042128 6.038798 8.286363 14.894322 6.981637 43 H 6.665468 5.967927 7.441369 14.662569 6.889513 44 H 3.260248 3.972110 4.039206 10.879006 4.124441 45 H 2.515572 4.194341 2.734771 9.116701 3.750674 46 H 5.640305 6.899344 3.003192 9.652955 6.634633 47 H 6.653139 7.873736 3.486219 10.574198 7.728611 48 H 6.077395 6.861600 4.185604 11.333132 6.940693 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342396 1.553597 0.000000 14 C 4.761214 2.549911 1.563998 0.000000 15 C 5.837078 3.921436 2.559832 1.535488 0.000000 16 C 5.440862 2.967384 2.521411 1.506384 2.487596 17 C 7.217663 4.773413 4.810874 3.917144 4.684910 18 C 6.661517 4.353960 4.257717 3.669282 4.360471 19 C 10.318076 8.893412 8.893367 8.911171 9.277927 20 C 7.362445 5.317657 5.263313 4.931991 5.495748 21 C 8.331505 6.337374 6.493745 6.138073 6.787782 22 C 9.200988 7.409575 7.556368 7.334696 7.902986 23 C 9.203172 7.604122 7.591232 7.529406 7.943165 24 C 8.334729 6.780023 6.573026 6.590074 6.879403 25 C 7.371478 5.594193 5.324919 5.230491 5.568389 26 C 3.217775 2.512151 1.526223 2.538039 3.004373 27 C 3.596476 3.566524 2.532743 3.629385 3.683213 28 C 4.231180 4.701401 3.806291 4.779449 4.687027 29 C 4.541354 5.062998 4.350546 5.133888 5.128788 30 C 4.241798 4.382731 3.848985 4.427805 4.661913 31 C 3.585090 3.107797 2.563066 3.125049 3.627287 32 H 3.130872 4.459241 5.201467 6.632941 7.612555 33 H 1.080515 2.856853 3.532158 4.814551 5.835196 34 H 4.351479 2.648776 1.924640 2.495960 3.085122 35 H 4.879910 2.752045 2.166736 1.092269 2.154949 36 H 8.142271 5.731545 5.869906 4.953888 5.684881 37 H 8.570760 6.485552 6.781915 6.303522 7.067796 38 H 10.029319 8.262031 8.512855 8.264407 8.883798 39 H 8.587067 7.243761 6.918240 7.065653 7.216605 40 H 6.837581 5.127979 4.621387 4.608456 4.789226 41 H 3.895107 3.805296 2.724306 3.871272 3.833719 42 H 5.364981 6.107474 5.433380 6.185753 6.097076 43 H 4.901133 5.065831 4.698201 5.102198 5.375196 44 H 2.739448 1.090524 2.189892 2.811049 4.229416 45 H 3.310248 1.090396 2.180603 2.759723 4.196320 46 H 6.014016 4.218068 2.779560 2.168797 1.091947 47 H 6.795755 4.716550 3.511111 2.172222 1.092441 48 H 5.800311 4.242882 2.824221 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735586 6.614197 5.702978 0.000000 20 C 3.596482 2.537589 1.474752 4.228313 0.000000 21 C 4.717084 3.035106 2.503616 3.719898 1.400049 22 C 5.973011 4.411848 3.775558 2.453673 2.420809 23 C 6.316786 5.203119 4.267286 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454371 2.420719 25 C 4.155346 3.756387 2.486704 3.720910 1.399619 26 C 3.866607 6.243170 5.750366 10.265590 6.752708 27 C 4.883020 7.242778 6.558782 10.508389 7.369660 28 C 6.138804 8.536372 7.912799 11.845072 8.751338 29 C 6.585609 8.990824 8.553182 12.888442 9.542921 30 C 5.873509 8.211975 7.955603 12.700156 9.081659 31 C 4.526809 6.845987 6.598002 11.456126 7.748366 32 H 6.799655 7.999934 7.096292 8.866447 7.171565 33 H 5.699189 7.612377 7.191525 11.226143 8.044359 34 H 2.462901 4.205595 3.185713 7.077235 3.780440 35 H 2.119921 4.266238 4.328772 9.791502 5.699080 36 H 3.490190 1.079737 2.208318 6.610863 2.939436 37 H 4.822914 2.753815 2.728973 4.585131 2.160759 38 H 6.860114 5.077913 4.649083 2.674427 3.403839 39 H 6.179637 5.875500 4.633399 2.675659 3.403791 40 H 3.777273 4.022341 2.685852 4.594620 2.150443 41 H 4.905387 7.146777 6.288552 9.751896 6.912512 42 H 7.650975 10.058728 9.631168 13.907544 10.615008 43 H 6.516480 8.769545 8.653843 13.590475 9.854894 44 H 3.359464 5.097896 4.953239 9.791468 6.061254 45 H 2.575760 3.926648 3.505856 8.032506 4.421614 46 H 2.771998 4.808294 4.204394 8.592015 5.104595 47 H 2.697883 4.501950 4.416677 9.466669 5.610900 48 H 3.440268 5.717011 5.413296 10.251266 6.539412 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788417 2.425800 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008384 9.046008 9.003610 7.910628 6.707486 27 C 8.683880 9.587480 9.346255 8.140958 7.064473 28 C 10.067099 10.971007 10.707363 9.482124 8.429799 29 C 10.820968 11.824542 11.687971 10.518366 9.384625 30 C 10.294410 11.398313 11.424176 10.348652 9.125598 31 C 8.937429 10.065572 10.151215 9.126050 7.870804 32 H 7.926476 8.358617 8.084676 7.338302 6.851603 33 H 9.043237 9.999691 10.059144 9.171684 8.125467 34 H 5.098530 5.984132 5.823892 4.714516 3.533801 35 H 6.793265 8.061607 8.386626 7.535239 6.162731 36 H 2.942350 4.261473 5.271865 5.280239 4.280310 37 H 1.084486 2.133641 3.385885 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872393 3.407507 2.156283 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245500 9.034197 8.660991 7.402980 6.428274 42 H 11.899093 12.891590 12.727161 11.537997 10.426079 43 H 11.020431 12.176495 12.285888 11.256871 10.001132 44 H 6.998486 8.151128 8.472224 7.719691 6.495196 45 H 5.339971 6.428703 6.725858 6.025039 4.851114 46 H 6.463422 7.450216 7.320525 6.160274 4.928978 47 H 6.816540 7.973404 8.115831 7.142626 5.826678 48 H 7.844936 8.947033 8.939333 7.825680 6.543531 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381186 1.390393 0.000000 31 C 1.394814 2.379015 2.720871 2.393842 1.384226 32 H 5.571966 5.508183 6.292228 7.062070 7.112973 33 H 3.039482 3.519081 3.894085 3.886028 3.446301 34 H 3.197162 3.608528 4.993069 5.876732 5.635445 35 H 2.757150 4.038905 4.997527 5.053981 4.097902 36 H 7.296666 8.317854 9.606339 10.030250 9.206822 37 H 8.305384 9.121428 10.490016 11.129302 10.478460 38 H 10.017200 10.603396 11.987705 12.811011 12.339067 39 H 8.138869 8.185036 9.473530 10.602754 10.574502 40 H 5.903041 6.145370 7.489156 8.493087 8.325116 41 H 2.145679 1.081631 2.146286 3.402937 3.867573 42 H 3.907721 3.404379 2.147170 1.083163 2.162535 43 H 3.409882 3.868970 3.377844 2.162527 1.083423 44 H 2.748606 3.987476 4.922261 4.980832 4.053181 45 H 3.461189 4.469658 5.690329 6.120461 5.429147 46 H 3.332312 3.678813 4.772527 5.478582 5.250836 47 H 4.011284 4.743909 5.668831 5.992899 5.429105 48 H 2.669413 3.206000 3.958346 4.274013 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987672 4.161772 0.000000 34 H 4.435531 4.999062 4.917508 0.000000 35 H 2.822262 7.126004 4.727875 3.497592 0.000000 36 H 7.843313 8.811947 8.542852 5.245360 5.211421 37 H 9.099615 8.383451 9.217241 5.628671 6.805504 38 H 10.991846 9.103758 10.832858 7.004695 8.928708 39 H 9.428014 7.387963 9.449265 5.000113 8.073202 40 H 7.128092 6.501625 7.550364 2.758945 5.623680 41 H 3.366855 5.163962 4.095570 3.167672 4.521615 42 H 3.386798 7.822880 4.648160 6.929945 6.061531 43 H 2.135388 7.906587 3.970830 6.557123 4.570432 44 H 2.817159 5.159667 2.705656 3.630496 2.567496 45 H 4.112120 4.598776 3.800778 2.535793 3.068469 46 H 4.260274 7.381413 6.168721 2.655986 3.061226 47 H 4.435386 8.581595 6.759724 3.899547 2.514258 48 H 3.079920 7.835956 5.637758 3.749948 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336689 0.000000 38 H 4.727119 2.458310 0.000000 39 H 6.290727 4.956592 4.301986 0.000000 40 H 4.746272 4.297258 4.956166 2.472958 0.000000 41 H 8.222505 8.794637 10.072411 7.344519 5.464468 42 H 11.094239 12.212398 13.882510 11.581767 9.514904 43 H 9.715170 11.120611 13.085379 11.535265 9.242354 44 H 5.988242 7.000942 8.947572 8.244530 6.076688 45 H 4.832437 5.444036 7.240910 6.600332 4.559967 46 H 5.819308 6.901127 8.477560 6.381391 4.040968 47 H 5.394046 7.007692 8.907857 7.553466 5.155275 48 H 6.714868 8.126435 9.937845 8.087055 5.700803 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.469894 5.977610 4.533256 0.000000 45 H 4.538868 7.175539 6.084903 1.772508 0.000000 46 H 3.518102 6.438947 6.085564 4.762008 4.407705 47 H 4.912433 6.912928 6.010015 4.911735 4.850899 48 H 3.563377 5.175713 4.578554 4.426066 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729800 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5399018007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4974482923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000010 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 5.36D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3024 2997. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000253 0.000001699 0.000000990 2 9 0.000000196 0.000001656 0.000001225 3 9 -0.000001101 0.000000147 -0.000000271 4 8 -0.000000263 -0.000000059 -0.000000512 5 7 0.000000731 -0.000000092 -0.000000035 6 7 0.000001287 -0.000001507 0.000000059 7 7 0.000001460 -0.000001870 -0.000000437 8 7 -0.000000698 0.000000388 -0.000000435 9 7 -0.000000395 -0.000002830 -0.000001745 10 6 0.000001396 -0.000000509 -0.000000046 11 6 0.000001245 -0.000000053 0.000000635 12 6 0.000001639 0.000000627 0.000000302 13 6 -0.000000305 0.000000453 0.000000638 14 6 -0.000000836 0.000000993 -0.000000018 15 6 -0.000001233 0.000001406 0.000000260 16 6 0.000000476 0.000000383 0.000000788 17 6 -0.000000015 0.000000738 0.000000326 18 6 0.000000178 0.000000034 -0.000000214 19 6 -0.000000226 -0.000002182 -0.000002017 20 6 0.000000016 -0.000000419 -0.000000437 21 6 0.000000450 -0.000001007 -0.000000194 22 6 0.000000307 -0.000001173 -0.000000750 23 6 0.000000009 -0.000001908 -0.000000832 24 6 -0.000000678 -0.000001758 -0.000000738 25 6 -0.000000465 -0.000000803 -0.000000632 26 6 0.000000080 0.000000461 0.000000529 27 6 -0.000000692 0.000000202 0.000000088 28 6 -0.000000595 0.000000452 -0.000000370 29 6 -0.000000519 0.000000897 0.000000537 30 6 -0.000000162 0.000001405 0.000000730 31 6 -0.000000073 0.000001312 0.000000648 32 1 0.000001633 -0.000001874 -0.000000280 33 1 0.000001482 0.000000151 0.000000750 34 1 -0.000000191 -0.000000360 -0.000000474 35 1 -0.000000195 0.000001412 0.000000613 36 1 0.000000095 0.000000777 0.000000471 37 1 0.000000780 -0.000000339 0.000000074 38 1 0.000000634 -0.000001361 -0.000000708 39 1 -0.000000912 -0.000001928 -0.000001316 40 1 -0.000000901 -0.000000921 -0.000000690 41 1 -0.000000605 -0.000000282 -0.000000266 42 1 -0.000000530 0.000001130 0.000000469 43 1 0.000000051 0.000001880 0.000001257 44 1 0.000000957 0.000000828 0.000000797 45 1 0.000000695 -0.000000128 0.000000642 46 1 -0.000001289 0.000000703 -0.000000158 47 1 -0.000001356 0.000001741 0.000000412 48 1 -0.000001309 0.000001488 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002830 RMS 0.000000926 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 0.000000751 RMS 0.000000181 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= -8.14D-10 DEPred=-9.77D-10 R= 8.34D-01 Trust test= 8.34D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00012 0.00224 0.00429 0.00548 0.00667 Eigenvalues --- 0.00935 0.01181 0.01273 0.01378 0.01660 Eigenvalues --- 0.01752 0.01849 0.01926 0.01974 0.02018 Eigenvalues --- 0.02074 0.02076 0.02142 0.02168 0.02179 Eigenvalues --- 0.02204 0.02240 0.02261 0.02392 0.02435 Eigenvalues --- 0.02459 0.02621 0.02707 0.02885 0.02992 Eigenvalues --- 0.03427 0.03630 0.04144 0.04353 0.04833 Eigenvalues --- 0.04951 0.05165 0.05367 0.05411 0.05461 Eigenvalues --- 0.05667 0.05850 0.06917 0.07006 0.07465 Eigenvalues --- 0.08053 0.08298 0.08774 0.09204 0.11548 Eigenvalues --- 0.11857 0.12728 0.13079 0.14170 0.14598 Eigenvalues --- 0.14710 0.14923 0.15254 0.15451 0.15743 Eigenvalues --- 0.15832 0.15912 0.16025 0.16102 0.16664 Eigenvalues --- 0.17608 0.18491 0.19418 0.19941 0.20369 Eigenvalues --- 0.21239 0.21471 0.21709 0.21802 0.21994 Eigenvalues --- 0.22546 0.23232 0.23586 0.23758 0.24308 Eigenvalues --- 0.24772 0.24914 0.25490 0.26447 0.27243 Eigenvalues --- 0.27774 0.28758 0.29258 0.29489 0.31272 Eigenvalues --- 0.31853 0.33003 0.33253 0.33806 0.33965 Eigenvalues --- 0.34454 0.34592 0.34797 0.34894 0.35356 Eigenvalues --- 0.35429 0.35519 0.35622 0.35794 0.35834 Eigenvalues --- 0.35948 0.36292 0.36557 0.36821 0.37397 Eigenvalues --- 0.38013 0.38393 0.38563 0.39510 0.40487 Eigenvalues --- 0.40995 0.42327 0.43324 0.43952 0.45602 Eigenvalues --- 0.45886 0.46228 0.46545 0.46826 0.47797 Eigenvalues --- 0.48025 0.48389 0.49041 0.50001 0.50608 Eigenvalues --- 0.50941 0.52054 0.53565 0.54108 0.58558 Eigenvalues --- 0.61297 0.66000 1.28371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-1.99554356D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.20021 -0.00535 0.03613 0.81640 0.35303 Iteration 1 RMS(Cart)= 0.00005897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00004 -0.00004 3.27673 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00001 0.00002 2.65230 R6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00001 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 0.00000 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00001 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00002 0.00002 2.93589 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06056 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95554 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 -0.00002 -0.00002 2.84664 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78689 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64490 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04826 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63582 0.00000 0.00000 0.00001 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 -0.00001 -0.00001 2.61737 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00001 0.00001 1.56299 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91281 A4 2.11098 0.00000 0.00000 -0.00002 -0.00002 2.11096 A5 2.25742 0.00000 0.00000 0.00001 0.00001 2.25742 A6 1.78776 0.00000 0.00000 -0.00001 -0.00001 1.78775 A7 1.78552 0.00000 0.00000 -0.00001 -0.00001 1.78552 A8 1.95816 0.00000 0.00000 -0.00001 -0.00001 1.95814 A9 2.00963 0.00000 0.00000 0.00002 0.00002 2.00965 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 -0.00001 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00001 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90236 A17 1.85873 0.00000 0.00001 -0.00001 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93050 A19 1.91786 0.00000 0.00000 -0.00001 -0.00002 1.91784 A20 1.89766 0.00000 0.00000 0.00001 0.00001 1.89767 A21 1.91446 0.00000 0.00000 -0.00001 -0.00001 1.91444 A22 1.92936 0.00000 0.00000 0.00001 0.00001 1.92938 A23 1.86882 0.00000 0.00000 -0.00001 -0.00001 1.86881 A24 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A25 1.90776 0.00000 0.00000 0.00001 0.00001 1.90777 A26 1.92731 0.00000 0.00000 -0.00001 -0.00001 1.92730 A27 1.94350 0.00000 0.00000 -0.00001 -0.00002 1.94348 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 -0.00001 -0.00001 1.88489 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A33 1.92199 0.00000 0.00000 0.00001 0.00001 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92621 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 -0.00001 -0.00001 1.89907 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 -0.00001 -0.00001 1.89121 A39 1.98459 0.00000 0.00000 0.00001 0.00001 1.98460 A40 2.14495 0.00000 0.00000 0.00001 0.00001 2.14496 A41 2.15356 0.00000 0.00000 -0.00002 -0.00002 2.15354 A42 1.92600 0.00000 0.00000 -0.00001 -0.00001 1.92600 A43 2.11042 0.00000 0.00000 0.00001 0.00000 2.11043 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08170 0.00000 0.00000 0.00001 0.00001 2.08171 A47 2.20850 0.00000 0.00000 -0.00001 -0.00001 2.20849 A48 2.11361 0.00000 0.00000 -0.00001 -0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00001 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 -0.00001 -0.00001 2.09983 A53 2.07673 0.00000 0.00000 0.00001 0.00001 2.07674 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 -0.00001 -0.00001 2.09496 A57 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A58 2.09360 0.00000 0.00000 0.00001 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09481 0.00000 0.00000 0.00001 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 -0.00001 -0.00001 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 -0.00001 2.09313 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00001 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 -0.00001 -0.00001 2.11914 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08411 A82 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 A83 2.14761 0.00000 0.00000 -0.00001 -0.00001 2.14760 A84 3.14093 0.00000 0.00000 -0.00002 -0.00003 3.14091 A85 3.14258 0.00000 0.00000 -0.00002 -0.00002 3.14256 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D2 3.12810 0.00000 0.00000 0.00004 0.00004 3.12814 D3 0.00818 0.00000 0.00000 0.00000 0.00000 0.00818 D4 -3.11231 0.00000 0.00001 -0.00001 0.00000 -3.11232 D5 1.24829 0.00000 0.00002 0.00003 0.00005 1.24834 D6 -0.86635 0.00000 0.00002 0.00002 0.00004 -0.86631 D7 -2.96656 0.00000 0.00002 0.00003 0.00005 -2.96651 D8 0.00555 0.00000 0.00001 0.00002 0.00003 0.00558 D9 3.08553 0.00000 -0.00001 -0.00004 -0.00005 3.08549 D10 -0.00683 0.00000 0.00000 -0.00002 -0.00003 -0.00686 D11 3.14111 0.00000 0.00000 0.00001 0.00001 3.14112 D12 -3.08010 0.00000 0.00001 0.00005 0.00006 -3.08004 D13 0.06784 0.00000 0.00002 0.00008 0.00010 0.06794 D14 -1.59131 0.00000 -0.00001 0.00005 0.00004 -1.59128 D15 2.55002 0.00000 -0.00001 0.00004 0.00003 2.55005 D16 0.50561 0.00000 -0.00001 0.00002 0.00001 0.50562 D17 1.47521 0.00000 -0.00003 -0.00003 -0.00006 1.47515 D18 -0.66664 0.00000 -0.00003 -0.00004 -0.00007 -0.66671 D19 -2.71105 0.00000 -0.00003 -0.00005 -0.00008 -2.71114 D20 -0.00268 0.00000 -0.00001 -0.00002 -0.00003 -0.00271 D21 3.13202 0.00000 -0.00001 0.00002 0.00001 3.13203 D22 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D23 -3.13580 0.00000 0.00001 -0.00004 -0.00003 -3.13582 D24 0.00477 0.00000 0.00000 0.00001 0.00001 0.00478 D25 3.13972 0.00000 -0.00001 -0.00002 -0.00003 3.13969 D26 -0.00819 0.00000 0.00000 0.00002 0.00003 -0.00817 D27 -3.13623 0.00000 0.00000 -0.00003 -0.00003 -3.13625 D28 0.01491 0.00000 0.00000 -0.00003 -0.00003 0.01489 D29 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13695 D30 0.94369 0.00000 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-3.13925 0.00000 0.00000 0.00001 0.00001 -3.13923 D50 2.04195 0.00000 0.00000 0.00001 0.00000 2.04196 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13225 0.00000 0.00000 0.00001 0.00001 -2.13223 D53 1.04242 0.00000 0.00001 0.00001 0.00001 1.04244 D54 1.00526 0.00000 -0.00001 0.00001 0.00000 1.00526 D55 3.10226 0.00000 -0.00001 0.00001 0.00000 3.10226 D56 -1.08952 0.00000 -0.00001 0.00000 0.00000 -1.08952 D57 -1.13325 0.00000 -0.00001 0.00001 0.00000 -1.13325 D58 0.96375 0.00000 0.00000 0.00001 0.00000 0.96375 D59 3.05516 0.00000 0.00000 0.00000 0.00000 3.05515 D60 3.08316 0.00000 -0.00001 -0.00001 -0.00002 3.08314 D61 -1.10303 0.00000 -0.00001 -0.00001 -0.00002 -1.10305 D62 0.98838 0.00000 -0.00001 -0.00002 -0.00002 0.98836 D63 2.36833 0.00000 -0.00002 -0.00007 -0.00010 2.36824 D64 -0.78804 0.00000 -0.00002 -0.00002 -0.00004 -0.78808 D65 -1.76646 0.00000 -0.00003 -0.00008 -0.00011 -1.76656 D66 1.36035 0.00000 -0.00002 -0.00003 -0.00005 1.36030 D67 0.30834 0.00000 -0.00002 -0.00007 -0.00009 0.30825 D68 -2.84804 0.00000 -0.00002 -0.00001 -0.00003 -2.84807 D69 -0.01461 0.00000 0.00000 0.00002 0.00001 -0.01460 D70 3.13813 0.00000 -0.00001 -0.00001 -0.00002 3.13812 D71 3.10378 0.00000 -0.00001 0.00002 0.00002 3.10380 D72 -0.02665 0.00000 -0.00001 0.00000 -0.00001 -0.02667 D73 2.83221 0.00000 -0.00001 -0.00002 -0.00003 2.83218 D74 -0.30759 0.00000 -0.00001 -0.00002 -0.00003 -0.30762 D75 -0.32105 0.00000 0.00000 0.00000 0.00000 -0.32105 D76 2.82233 0.00000 0.00000 0.00001 0.00000 2.82234 D77 3.13160 0.00000 0.00000 0.00003 0.00003 3.13163 D78 -0.02914 0.00000 0.00000 0.00002 0.00002 -0.02912 D79 -0.01177 0.00000 0.00000 0.00003 0.00003 -0.01174 D80 3.11067 0.00000 0.00000 0.00001 0.00001 3.11068 D81 -3.13523 0.00000 0.00000 -0.00002 -0.00002 -3.13526 D82 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D83 0.00812 0.00000 0.00000 -0.00002 -0.00002 0.00810 D84 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13946 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13905 0.00000 0.00000 -0.00002 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 -0.00001 0.00000 0.01636 D89 3.13873 0.00000 -0.00001 0.00001 0.00000 3.13873 D90 0.00096 0.00000 0.00000 -0.00001 -0.00002 0.00094 D91 0.00693 0.00000 -0.00001 0.00001 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 -0.00001 -0.00001 -3.13085 D93 3.14086 0.00000 0.00000 0.00000 0.00001 3.14087 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00002 0.00002 -0.00454 D96 3.13985 0.00000 0.00000 0.00002 0.00002 3.13987 D97 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 -0.00002 -0.00002 -3.13566 D99 3.13872 0.00000 0.00000 -0.00001 0.00000 3.13872 D100 0.00313 0.00000 0.00000 -0.00002 -0.00001 0.00311 D101 -3.10887 0.00000 0.00001 -0.00002 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 -0.00001 -0.00001 0.02625 D103 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00141 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D105 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02329 D106 3.10759 0.00000 -0.00001 0.00003 0.00002 3.10761 D107 -3.13279 0.00000 0.00000 0.00000 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00003 0.00002 -0.00188 D109 3.13969 0.00000 -0.00001 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00001 -0.00001 -0.00001 -3.13510 D113 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00002 0.00002 -0.00100 D116 3.13971 0.00000 -0.00001 0.00002 0.00001 3.13971 D117 0.00057 0.00000 0.00000 -0.00001 0.00000 0.00056 D118 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.14014 0.00000 0.00001 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 -0.00001 0.00001 0.00000 3.13198 D122 0.00091 0.00000 0.00000 -0.00002 -0.00002 0.00090 D123 -0.00868 0.00000 0.00000 0.00001 0.00000 -0.00868 D124 -3.13975 0.00000 0.00001 -0.00002 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.441787D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992061 7.926260 6.673671 2 9 0 -2.014850 10.809370 2.836398 3 9 0 2.403518 9.481278 -0.007333 4 8 0 1.073351 8.394756 4.462025 5 7 0 1.118724 11.163832 5.087835 6 7 0 2.143246 10.900610 5.930135 7 7 0 2.713917 12.533186 4.472653 8 7 0 -0.509828 7.358250 6.485041 9 7 0 3.787362 4.284729 11.983489 10 6 0 3.070937 11.746289 5.522147 11 6 0 1.479640 12.132301 4.227436 12 6 0 -0.105596 10.394849 5.142232 13 6 0 -0.065293 9.168647 4.189079 14 6 0 -1.364266 8.316366 4.369050 15 6 0 -1.369564 7.100447 3.431372 16 6 0 -1.497271 7.857310 5.797595 17 6 0 -2.208337 7.236656 8.038612 18 6 0 -0.889740 7.008692 7.764390 19 6 0 2.997190 4.747669 11.272040 20 6 0 0.110852 6.432109 8.681604 21 6 0 -0.107476 6.402911 10.064214 22 6 0 0.833227 5.848506 10.917197 23 6 0 2.017868 5.320009 10.391922 24 6 0 2.251830 5.352181 9.013062 25 6 0 1.301841 5.905401 8.168702 26 6 0 0.057818 9.654036 2.747344 27 6 0 1.183249 9.331039 1.991449 28 6 0 1.306103 9.807555 0.696384 29 6 0 0.342982 10.607160 0.103593 30 6 0 -0.785431 10.935828 0.846455 31 6 0 -0.906474 10.458306 2.140054 32 1 0 4.037479 11.801852 6.002412 33 1 0 0.820410 12.509039 3.458669 34 1 0 0.916370 7.957426 5.317611 35 1 0 -2.220426 8.952024 4.132451 36 1 0 -2.756579 7.023116 8.943963 37 1 0 -1.010518 6.831444 10.484907 38 1 0 0.658958 5.831270 11.986851 39 1 0 3.171028 4.943516 8.609214 40 1 0 1.477128 5.927094 7.099620 41 1 0 1.959028 8.713522 2.423617 42 1 0 0.474248 10.962693 -0.911099 43 1 0 -1.570837 11.558104 0.434493 44 1 0 -0.944914 11.045759 4.895048 45 1 0 -0.214844 10.059194 6.173915 46 1 0 -0.487650 6.482563 3.612468 47 1 0 -2.263771 6.495520 3.598355 48 1 0 -1.361940 7.422333 2.387620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898156 0.000000 3 F 8.727323 5.419650 0.000000 4 O 4.651713 4.243820 4.788010 0.000000 5 N 5.467660 3.874776 5.517465 2.839275 0.000000 6 N 5.980885 5.183560 6.110300 3.095049 1.352184 7 N 7.656789 5.292457 5.429619 4.451760 2.190483 8 N 2.553369 5.242892 7.426018 2.770089 4.368847 9 N 9.349626 12.645390 13.141497 8.990584 10.099195 10 C 7.258000 5.827202 6.012559 4.043140 2.083031 11 C 6.608401 3.987053 5.080821 3.766875 1.344797 12 C 4.095231 3.022242 5.800713 2.419291 1.446808 13 C 4.035182 2.884873 4.878794 1.403537 2.488056 14 C 2.848364 2.997891 5.891175 2.440648 3.845771 15 C 3.718462 3.811365 5.632867 2.950477 5.044457 16 C 1.733972 4.213222 7.179875 2.946301 4.275544 17 C 1.718383 6.313854 9.541738 4.990255 5.932886 18 C 2.539951 6.324249 8.795391 4.084179 5.335079 19 C 8.192652 11.533638 12.246785 7.961074 9.107149 20 C 3.986521 7.605620 9.489540 4.752181 6.026623 21 C 4.705019 8.677343 10.826703 6.061874 6.995305 22 C 6.079260 9.900557 11.619303 6.943363 7.894027 23 C 6.761459 10.172602 11.207559 6.746099 7.943052 24 C 6.292617 9.280983 9.921692 5.599822 7.103987 25 C 4.975598 7.967610 8.991559 4.470855 6.097243 26 C 5.263365 2.374591 3.622209 2.357377 2.980420 27 C 6.428827 3.623153 2.346648 2.644324 3.598736 28 C 7.598779 4.075785 1.343873 4.028676 4.599939 29 C 7.840641 3.615035 2.350686 4.942074 5.074872 30 C 6.919766 2.342507 3.607501 4.794212 4.654793 31 C 5.595945 1.355226 4.064714 3.683680 3.645354 32 H 8.055138 6.902127 6.646196 4.771494 3.124525 33 H 6.772964 3.363747 4.866902 4.242409 2.133719 34 H 4.137112 4.783519 5.734872 0.973616 3.220991 35 H 2.847000 2.274148 6.228866 3.356804 4.117618 36 H 2.454659 7.224142 10.620493 6.052894 6.858078 37 H 4.432906 8.679416 11.347438 6.562131 7.240970 38 H 6.778555 10.754604 12.658060 7.960288 8.731783 39 H 7.115248 9.727640 9.768584 5.788824 7.436693 40 H 4.914442 7.362444 7.999949 3.634459 5.621313 41 H 6.572368 4.511615 2.587767 2.245249 3.715937 42 H 8.874906 4.501428 2.594892 5.985290 6.036805 43 H 7.357819 2.554779 4.505987 5.763638 5.389135 44 H 4.133472 2.332098 6.139457 3.359870 2.075984 45 H 3.537244 3.865463 6.737776 2.713000 2.044064 46 H 4.210379 4.653588 5.518524 2.610547 5.164439 47 H 3.469148 4.387692 6.610546 3.935658 5.954239 48 H 4.613184 3.478465 4.914644 3.343562 5.238671 6 7 8 9 10 6 N 0.000000 7 N 2.261686 0.000000 8 N 4.460385 6.420451 0.000000 9 N 9.116803 11.207229 7.625308 0.000000 10 C 1.319938 1.359451 5.744904 9.896317 0.000000 11 C 2.203775 1.320711 5.643255 11.272370 2.087464 12 C 2.435955 3.601454 3.344768 9.964512 3.472907 13 C 3.302820 4.373162 2.957463 9.972384 4.272850 14 C 4.627952 5.867186 2.474968 10.038578 5.724074 15 C 5.746729 6.875589 3.182845 10.375975 6.758197 16 C 4.746852 6.430660 1.302569 8.885717 6.005710 17 C 6.066837 8.062126 2.305060 7.760435 7.385128 18 C 5.264079 7.371696 1.379587 6.862657 6.569585 19 C 8.192914 10.340511 6.483029 1.159676 9.058001 20 C 5.627495 7.855848 2.463305 5.387988 6.854544 21 C 6.510427 8.763908 3.726264 4.831157 7.699635 22 C 7.218773 9.473863 4.871050 3.508461 8.300467 23 C 7.146074 9.356930 5.080098 2.595381 8.131466 24 C 6.348330 8.508564 4.247583 3.510093 7.330896 25 C 5.538164 7.718955 2.868385 4.832908 6.652062 26 C 4.004138 4.280310 4.423035 11.315712 4.599558 27 C 4.347229 4.330480 5.191414 11.492934 4.675748 28 C 5.411814 4.865307 6.542572 12.808474 5.491932 29 C 6.105379 5.331003 7.211488 13.891322 6.172526 30 C 5.867044 5.286426 6.683463 13.754312 6.114778 31 C 4.884787 4.780520 5.352250 12.531495 5.377476 32 H 2.098948 2.151006 6.376248 9.609526 1.080716 33 H 3.231886 2.148049 6.120383 12.211251 3.147157 34 H 3.246959 4.988256 1.938026 8.134202 4.363424 35 H 5.105908 6.106406 3.316766 10.932336 6.143101 36 H 6.937320 8.959900 3.347612 7.717555 8.244824 37 H 6.873885 9.084518 4.065359 5.634817 8.089683 38 H 8.036487 10.276268 5.828177 3.489802 9.088316 39 H 6.612168 8.655817 4.887919 3.492793 7.471126 40 H 5.152404 7.216027 2.524660 5.646834 6.236319 41 H 4.136782 4.399800 4.942385 10.693370 4.476036 42 H 7.042152 6.038820 8.286332 14.894373 6.981652 43 H 6.665493 5.967967 7.441346 14.662592 6.889535 44 H 3.260247 3.972140 4.039196 10.878969 4.124446 45 H 2.515551 4.194349 2.734760 9.116647 3.750659 46 H 5.640243 6.899274 3.003164 9.652990 6.634548 47 H 6.653106 7.873701 3.486198 10.574228 7.728561 48 H 6.077348 6.861544 4.185577 11.333163 6.940623 11 12 13 14 15 11 C 0.000000 12 C 2.523602 0.000000 13 C 3.342385 1.553607 0.000000 14 C 4.761220 2.549931 1.564002 0.000000 15 C 5.837057 3.921446 2.559822 1.535489 0.000000 16 C 5.440859 2.967383 2.521406 1.506375 2.487601 17 C 7.217588 4.773334 4.810835 3.917131 4.684949 18 C 6.661485 4.353924 4.257695 3.669267 4.360470 19 C 10.318052 8.893394 8.893378 8.911181 9.277940 20 C 7.362430 5.317641 5.263311 4.931989 5.495747 21 C 8.331436 6.337309 6.493711 6.138055 6.787784 22 C 9.200915 7.409510 7.556338 7.334680 7.902988 23 C 9.203147 7.604101 7.591234 7.529407 7.943167 24 C 8.334778 6.780065 6.573073 6.590098 6.879403 25 C 7.371532 5.594242 5.324963 5.230510 5.568378 26 C 3.217771 2.512170 1.526224 2.538034 3.004352 27 C 3.596464 3.566545 2.532747 3.629377 3.683174 28 C 4.231181 4.701422 3.806290 4.779434 4.686980 29 C 4.541379 5.063020 4.350540 5.133863 5.128738 30 C 4.241831 4.382754 3.848982 4.427788 4.661884 31 C 3.585103 3.107813 2.563066 3.125044 3.627281 32 H 3.130859 4.459220 5.201412 6.632898 7.612462 33 H 1.080518 2.856864 3.532165 4.814573 5.835203 34 H 4.351475 2.648811 1.924656 2.495977 3.085094 35 H 4.879926 2.752073 2.166733 1.092269 2.154951 36 H 8.142172 5.731444 5.869859 4.953874 5.684932 37 H 8.570643 6.485439 6.781845 6.303478 7.067788 38 H 10.029209 8.261937 8.512807 8.264383 8.883802 39 H 8.587165 7.243843 6.918316 7.065692 7.216604 40 H 6.837693 5.128081 4.621469 4.608487 4.789202 41 H 3.895077 3.805312 2.724311 3.871269 3.833680 42 H 5.365011 6.107494 5.433371 6.185722 6.097019 43 H 4.901176 5.065856 4.698200 5.102183 5.375174 44 H 2.739479 1.090523 2.189904 2.811071 4.229440 45 H 3.310261 1.090399 2.180600 2.759739 4.196320 46 H 6.013980 4.218071 2.779552 2.168803 1.091947 47 H 6.795747 4.716571 3.511106 2.172225 1.092441 48 H 5.800285 4.242892 2.824209 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431663 0.000000 18 C 2.226551 1.365966 0.000000 19 C 7.735605 6.614199 5.702986 0.000000 20 C 3.596493 2.537592 1.474759 4.228314 0.000000 21 C 4.717080 3.035097 2.503617 3.719895 1.400047 22 C 5.973009 4.411839 3.775558 2.453669 2.420804 23 C 6.316798 5.203116 4.267290 1.435706 2.792609 24 C 5.538109 4.939018 3.764662 2.454379 2.420722 25 C 4.155373 3.756397 2.486714 3.720921 1.399623 26 C 3.866595 6.243133 5.750345 10.265612 6.752708 27 C 4.883013 7.242754 6.558768 10.508426 7.369668 28 C 6.138788 8.536341 7.912779 11.845113 8.751342 29 C 6.585579 8.990775 8.553150 12.888469 9.542913 30 C 5.873481 8.211922 7.955571 12.700171 9.081650 31 C 4.526790 6.845937 6.597975 11.456139 7.748360 32 H 6.799620 7.999835 7.096228 8.866379 7.171514 33 H 5.699194 7.612307 7.191500 11.226130 8.044352 34 H 2.462939 4.205609 3.185727 7.077257 3.780463 35 H 2.119919 4.266231 4.328769 9.791519 5.699089 36 H 3.490182 1.079736 2.208322 6.610859 2.939436 37 H 4.822885 2.753784 2.728959 4.585130 2.160751 38 H 6.860106 5.077902 4.649082 2.674411 3.403834 39 H 6.179677 5.875513 4.633414 2.675672 3.403796 40 H 3.777307 4.022352 2.685860 4.594640 2.150447 41 H 4.905388 7.146764 6.288544 9.751941 6.912524 42 H 7.650939 10.058675 9.631132 13.907574 10.614999 43 H 6.516452 8.769489 8.653810 13.590486 9.854884 44 H 3.359449 5.097794 4.953189 9.791432 6.061222 45 H 2.575758 3.926555 3.505804 8.032455 4.421575 46 H 2.772011 4.808344 4.204396 8.592032 5.104595 47 H 2.697898 4.502026 4.416691 9.466686 5.610907 48 H 3.440269 5.717042 5.413292 10.251280 6.539410 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407729 1.399499 0.000000 24 C 2.788419 2.425800 1.398938 0.000000 25 C 2.413847 2.788738 2.407921 1.386173 0.000000 26 C 8.008354 9.045984 9.003620 7.910681 6.707532 27 C 8.683861 9.587467 9.346277 8.141021 7.064525 28 C 10.067077 10.970993 10.707387 9.482188 8.429849 29 C 10.820933 11.824515 11.687981 10.518419 9.384664 30 C 10.294370 11.398278 11.424179 10.348698 9.125635 31 C 8.937390 10.065538 10.151216 9.126096 7.870844 32 H 7.926378 8.358510 8.084610 7.338312 6.851618 33 H 9.043174 9.999626 10.059128 9.171743 8.125529 34 H 5.098531 5.984131 5.823908 4.714564 3.533853 35 H 6.793258 8.061600 8.386635 7.535271 6.162759 36 H 2.942340 4.261463 5.271860 5.280243 4.280314 37 H 1.084485 2.133644 3.385883 3.872656 3.401377 38 H 2.147260 1.083894 2.156809 3.407373 3.872603 39 H 3.872396 3.407508 2.156287 1.083986 2.147821 40 H 3.395025 3.872297 3.391195 2.142884 1.083574 41 H 8.245489 9.034193 8.661020 7.403049 6.428331 42 H 11.899055 12.891562 12.727173 11.538051 10.426116 43 H 11.020389 12.176457 12.285887 11.256914 10.001166 44 H 6.998401 8.151043 8.472185 7.719718 6.495229 45 H 5.339884 6.428614 6.725806 6.025049 4.851135 46 H 6.463428 7.450222 7.320529 6.160270 4.928962 47 H 6.816562 7.973423 8.115837 7.142614 5.826655 48 H 7.844934 8.947031 8.939335 7.825685 6.543525 26 27 28 29 30 26 C 0.000000 27 C 1.393664 0.000000 28 C 2.405872 1.385407 0.000000 29 C 2.824744 2.428689 1.385053 0.000000 30 C 2.442834 2.786048 2.381184 1.390389 0.000000 31 C 1.394815 2.379024 2.720874 2.393840 1.384225 32 H 5.571920 5.508119 6.292183 7.062058 7.112971 33 H 3.039502 3.519101 3.894115 3.886080 3.446358 34 H 3.197166 3.608517 4.993056 5.876720 5.635445 35 H 2.757125 4.038879 4.997489 5.053932 4.097861 36 H 7.296620 8.317825 9.606303 10.030194 9.206758 37 H 8.305315 9.121372 10.489955 11.129226 10.478378 38 H 10.017156 10.603364 11.987672 12.810963 12.339012 39 H 8.138956 8.185135 9.473632 10.602843 10.574583 40 H 5.903121 6.145455 7.489236 8.493155 8.325182 41 H 2.145685 1.081633 2.146288 3.402937 3.867576 42 H 3.907710 3.404374 2.147167 1.083160 2.162524 43 H 3.409878 3.868969 3.377839 2.162520 1.083422 44 H 2.748636 3.987509 4.922297 4.980872 4.053224 45 H 3.461198 4.469664 5.690338 6.120477 5.429170 46 H 3.332299 3.678780 4.772491 5.478544 5.250817 47 H 4.011261 4.743866 5.668775 5.992837 5.429068 48 H 2.669384 3.205948 3.958285 4.273951 3.879717 31 32 33 34 35 31 C 0.000000 32 H 6.416043 0.000000 33 H 2.987705 4.161764 0.000000 34 H 4.435541 4.998989 4.917526 0.000000 35 H 2.822233 7.125985 4.727899 3.497616 0.000000 36 H 7.843251 8.811826 8.542755 5.245371 5.211410 37 H 9.099534 8.383317 9.217126 5.628648 6.805471 38 H 10.991790 9.103613 10.832754 7.004682 8.928693 39 H 9.428094 7.388027 9.449374 5.000179 8.073247 40 H 7.128164 6.501696 7.550484 2.759031 5.623717 41 H 3.366865 5.163867 4.095575 3.167652 4.521596 42 H 3.386789 7.822879 4.648213 6.929930 6.061473 43 H 2.135386 7.906601 3.970891 6.557127 4.570395 44 H 2.817192 5.159668 2.705687 3.630529 2.567531 45 H 4.112137 4.598753 3.800796 2.535810 3.068511 46 H 4.260275 7.381292 6.168719 2.655938 3.061230 47 H 4.435376 8.581516 6.759741 3.899527 2.514269 48 H 3.079914 7.835856 5.637764 3.749916 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336659 0.000000 38 H 4.727109 2.458319 0.000000 39 H 6.290733 4.956594 4.301981 0.000000 40 H 4.746277 4.297255 4.956170 2.472974 0.000000 41 H 8.222490 8.794590 10.072388 7.344624 5.464559 42 H 11.094177 12.212318 13.882462 11.581860 9.514969 43 H 9.715100 11.120526 13.085319 11.535342 9.242417 44 H 5.988114 7.000806 8.947456 8.244597 6.076772 45 H 4.832324 5.443907 7.240794 6.600377 4.560039 46 H 5.819371 6.901125 8.477570 6.381384 4.040931 47 H 5.394140 7.007716 8.907887 7.553441 5.155220 48 H 6.714911 8.126420 9.937844 8.087061 5.700788 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950577 2.519426 0.000000 44 H 4.469920 5.977647 4.533302 0.000000 45 H 4.538864 7.175555 6.084933 1.772516 0.000000 46 H 3.518065 6.438903 6.085551 4.762023 4.407689 47 H 4.912390 6.912855 6.009986 4.911769 4.850916 48 H 3.563326 5.175644 4.578531 4.426096 4.754461 46 47 48 46 H 0.000000 47 H 1.776224 0.000000 48 H 1.774204 1.771485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321936 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5429745104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5005209038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000001 0.000015 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000007460 0.000001354 0.000003510 2 9 0.000000660 0.000002289 -0.000000209 3 9 -0.000001477 0.000000424 -0.000000782 4 8 -0.000006164 -0.000000927 0.000002278 5 7 -0.000003747 -0.000006344 -0.000003855 6 7 0.000002550 0.000005390 -0.000001454 7 7 -0.000001518 -0.000001192 -0.000001525 8 7 -0.000003165 -0.000003972 0.000003459 9 7 -0.000002133 -0.000002381 -0.000004441 10 6 0.000009280 -0.000006360 0.000004695 11 6 -0.000004779 0.000002447 0.000000431 12 6 0.000002606 -0.000003535 -0.000000976 13 6 0.000004905 0.000001761 0.000001955 14 6 0.000002982 0.000002222 -0.000004822 15 6 -0.000002708 0.000000216 0.000000716 16 6 0.000009160 0.000001412 0.000001161 17 6 0.000003988 -0.000000138 -0.000001576 18 6 0.000000933 0.000001273 0.000002109 19 6 -0.000000532 -0.000000726 -0.000001047 20 6 -0.000000008 -0.000000180 -0.000006456 21 6 -0.000000610 0.000000701 -0.000002457 22 6 -0.000000256 -0.000000618 0.000001307 23 6 0.000004848 -0.000006672 -0.000002051 24 6 -0.000003928 0.000000667 -0.000003723 25 6 -0.000000013 -0.000000579 0.000002155 26 6 0.000002425 0.000001755 0.000000497 27 6 -0.000003934 0.000001113 0.000003427 28 6 0.000001864 -0.000001958 0.000000005 29 6 0.000000108 0.000002087 -0.000001159 30 6 -0.000003546 0.000003123 0.000002774 31 6 0.000002214 -0.000002307 0.000002443 32 1 0.000003483 -0.000000682 0.000000907 33 1 0.000003532 -0.000001415 0.000001759 34 1 -0.000001185 0.000002734 -0.000003648 35 1 -0.000000730 0.000001208 0.000000840 36 1 -0.000000453 0.000000239 0.000001029 37 1 0.000000730 -0.000000312 0.000001546 38 1 -0.000000262 -0.000001347 0.000000907 39 1 -0.000000873 -0.000001571 -0.000000949 40 1 -0.000000765 -0.000001317 0.000001719 41 1 -0.000001812 0.000000497 -0.000000955 42 1 0.000000313 0.000001531 -0.000001614 43 1 -0.000000758 0.000002392 0.000000824 44 1 0.000000176 0.000001212 0.000000591 45 1 0.000000031 0.000001512 -0.000000628 46 1 -0.000001244 0.000001464 0.000000020 47 1 -0.000001822 0.000001834 0.000000964 48 1 -0.000000905 0.000001678 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009280 RMS 0.000002706 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 0.000006830 RMS 0.000001622 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= 1.41D-09 DEPred=-1.44D-10 R=-9.76D+00 Trust test=-9.76D+00 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00223 0.00328 0.00458 0.00607 0.00793 Eigenvalues --- 0.00831 0.00868 0.01133 0.01461 0.01597 Eigenvalues --- 0.01682 0.01856 0.01891 0.01940 0.01997 Eigenvalues --- 0.02016 0.02103 0.02133 0.02170 0.02173 Eigenvalues --- 0.02210 0.02247 0.02267 0.02401 0.02409 Eigenvalues --- 0.02442 0.02584 0.02656 0.02791 0.02856 Eigenvalues --- 0.03410 0.03603 0.04096 0.04276 0.04869 Eigenvalues --- 0.05013 0.05090 0.05371 0.05455 0.05550 Eigenvalues --- 0.05716 0.05880 0.06643 0.06874 0.07057 Eigenvalues --- 0.07230 0.08272 0.08617 0.09398 0.11407 Eigenvalues --- 0.12424 0.13232 0.13903 0.14327 0.14548 Eigenvalues --- 0.14703 0.14978 0.15237 0.15418 0.15743 Eigenvalues --- 0.15809 0.15848 0.16008 0.16065 0.17144 Eigenvalues --- 0.17571 0.18314 0.19804 0.19906 0.20368 Eigenvalues --- 0.21105 0.21229 0.21723 0.21835 0.22408 Eigenvalues --- 0.22640 0.23311 0.23620 0.23889 0.24274 Eigenvalues --- 0.24603 0.24971 0.25051 0.26765 0.27111 Eigenvalues --- 0.28262 0.29271 0.29366 0.30633 0.31522 Eigenvalues --- 0.32255 0.33040 0.33244 0.33705 0.34035 Eigenvalues --- 0.34271 0.34465 0.34785 0.35068 0.35377 Eigenvalues --- 0.35491 0.35508 0.35607 0.35660 0.35861 Eigenvalues --- 0.35906 0.36216 0.36558 0.36781 0.37211 Eigenvalues --- 0.37919 0.38149 0.38709 0.39125 0.40469 Eigenvalues --- 0.41026 0.41874 0.42942 0.43573 0.44933 Eigenvalues --- 0.45789 0.46191 0.46641 0.47175 0.47453 Eigenvalues --- 0.47957 0.48630 0.49043 0.50074 0.50439 Eigenvalues --- 0.50916 0.51900 0.52491 0.54188 0.58353 Eigenvalues --- 0.61309 0.66292 1.28425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-1.25930051D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03352 0.30505 0.02357 0.35367 0.28419 Iteration 1 RMS(Cart)= 0.00005259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27673 0.00001 0.00003 0.00000 0.00004 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65230 -0.00001 -0.00002 0.00000 -0.00001 2.65229 R6 1.83987 0.00000 -0.00001 0.00000 -0.00001 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 -0.00001 0.00000 -0.00001 2.04188 R18 2.93589 -0.00001 -0.00002 0.00000 -0.00002 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06056 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95554 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84664 0.00000 0.00002 0.00000 0.00002 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 -0.00001 0.00000 -0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 -0.00001 0.00000 -0.00001 2.64490 R35 2.61839 0.00000 0.00001 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04826 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61949 0.00000 -0.00001 0.00000 -0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63364 0.00000 -0.00001 0.00000 -0.00001 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00001 0.00000 0.00001 2.61738 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 -0.00001 0.00000 -0.00001 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 -0.00001 1.91281 A4 2.11096 0.00000 0.00002 0.00000 0.00002 2.11098 A5 2.25742 0.00000 -0.00001 0.00000 -0.00001 2.25742 A6 1.78775 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78552 0.00000 0.00001 0.00000 0.00001 1.78552 A8 1.95814 0.00000 0.00001 0.00000 0.00001 1.95816 A9 2.00965 -0.00001 -0.00002 0.00000 -0.00002 2.00963 A10 2.12252 0.00000 0.00001 0.00000 0.00001 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 -0.00001 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93050 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91784 0.00000 0.00002 0.00000 0.00002 1.91785 A20 1.89767 0.00000 -0.00001 0.00000 -0.00001 1.89766 A21 1.91444 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.468005D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926219 6.673685 2 9 0 -2.014831 10.809370 2.836366 3 9 0 2.403549 9.481226 -0.007314 4 8 0 1.073323 8.394732 4.462044 5 7 0 1.118733 11.163826 5.087792 6 7 0 2.143250 10.900661 5.930122 7 7 0 2.713896 12.533216 4.472619 8 7 0 -0.509837 7.358280 6.485080 9 7 0 3.787394 4.284641 11.983392 10 6 0 3.070933 11.746346 5.522134 11 6 0 1.479632 12.132300 4.227393 12 6 0 -0.105589 10.394854 5.142205 13 6 0 -0.065294 9.168643 4.189081 14 6 0 -1.364275 8.316387 4.369068 15 6 0 -1.369617 7.100455 3.431409 16 6 0 -1.497270 7.857334 5.797625 17 6 0 -2.208359 7.236615 8.038622 18 6 0 -0.889753 7.008702 7.764420 19 6 0 2.997205 4.747623 11.271990 20 6 0 0.110848 6.432129 8.681621 21 6 0 -0.107484 6.402877 10.064231 22 6 0 0.833223 5.848448 10.917199 23 6 0 2.017876 5.319988 10.391905 24 6 0 2.251847 5.352242 9.013050 25 6 0 1.301854 5.905478 8.168713 26 6 0 0.057830 9.654018 2.747344 27 6 0 1.183259 9.331008 1.991460 28 6 0 1.306134 9.807520 0.696394 29 6 0 0.343034 10.607150 0.103594 30 6 0 -0.785386 10.935828 0.846447 31 6 0 -0.906448 10.458291 2.140041 32 1 0 4.037464 11.801962 6.002424 33 1 0 0.820418 12.508993 3.458596 34 1 0 0.916333 7.957449 5.317647 35 1 0 -2.220435 8.952052 4.132483 36 1 0 -2.756608 7.023035 8.943961 37 1 0 -1.010533 6.831375 10.484948 38 1 0 0.658941 5.831163 11.986853 39 1 0 3.171060 4.943623 8.609191 40 1 0 1.477154 5.927215 7.099637 41 1 0 1.959024 8.713481 2.423633 42 1 0 0.474327 10.962686 -0.911097 43 1 0 -1.570783 11.558117 0.434484 44 1 0 -0.944899 11.045769 4.894996 45 1 0 -0.214860 10.059238 6.173896 46 1 0 -0.487711 6.482560 3.612501 47 1 0 -2.263836 6.495553 3.598420 48 1 0 -1.362001 7.422327 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651718 4.243819 4.788020 0.000000 5 N 5.467729 3.874762 5.517427 2.839279 0.000000 6 N 5.980966 5.183560 6.110295 3.095105 1.352187 7 N 7.656856 5.292431 5.429618 4.451814 2.190482 8 N 2.553376 5.242913 7.426029 2.770073 4.368848 9 N 9.349628 12.645394 13.141406 8.990534 10.099220 10 C 7.258082 5.827201 6.012567 4.043211 2.083043 11 C 6.608464 3.987026 5.080803 3.766904 1.344796 12 C 4.095303 3.022237 5.800693 2.419285 1.446805 13 C 4.035224 2.884877 4.878793 1.403529 2.488044 14 C 2.848383 2.997893 5.891186 2.440629 3.845752 15 C 3.718423 3.811355 5.632910 2.950478 5.044450 16 C 1.733991 4.213245 7.179884 2.946273 4.275538 17 C 1.718385 6.313913 9.541754 4.990249 5.932953 18 C 2.539957 6.324286 8.795400 4.084169 5.335111 19 C 8.192654 11.533647 12.246719 7.961035 9.107174 20 C 3.986522 7.605639 9.489524 4.752157 6.026640 21 C 4.705035 8.677395 10.826705 6.061872 6.995369 22 C 6.079276 9.900606 11.619294 6.943359 7.894095 23 C 6.761465 10.172621 11.207516 6.746072 7.943080 24 C 6.292607 9.280959 9.921617 5.599761 7.103950 25 C 4.975590 7.967590 8.991503 4.470796 6.097199 26 C 5.263410 2.374592 3.622209 2.357376 2.980392 27 C 6.428860 3.623147 2.346651 2.644331 3.598703 28 C 7.598820 4.075782 1.343872 4.028684 4.599899 29 C 7.840699 3.615033 2.350686 4.942084 5.074823 30 C 6.919827 2.342500 3.607504 4.794216 4.654746 31 C 5.596002 1.355226 4.064710 3.683676 3.645323 32 H 8.055226 6.902132 6.646235 4.771595 3.124541 33 H 6.773025 3.363707 4.866848 4.242407 2.133717 34 H 4.137102 4.783506 5.734886 0.973611 3.220971 35 H 2.847016 2.274164 6.228898 3.356793 4.117597 36 H 2.454659 7.224215 10.620511 6.052893 6.858168 37 H 4.432945 8.679508 11.347477 6.562158 7.241077 38 H 6.778574 10.754673 12.658067 7.960298 8.731880 39 H 7.115232 9.727588 9.768474 5.788738 7.436614 40 H 4.914431 7.362396 7.999873 3.634366 5.621217 41 H 6.572389 4.511610 2.587768 2.245258 3.715915 42 H 8.874972 4.501432 2.594888 5.985301 6.036753 43 H 7.357882 2.554768 4.505993 5.763639 5.389085 44 H 4.133562 2.332079 6.139425 3.359861 2.075979 45 H 3.537314 3.865449 6.737769 2.713012 2.044067 46 H 4.210336 4.653576 5.518555 2.610547 5.164437 47 H 3.469066 4.387681 6.610601 3.935652 5.954224 48 H 4.613153 3.478447 4.914702 3.343572 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460416 6.420469 0.000000 9 N 9.116853 11.207279 7.625279 0.000000 10 C 1.319937 1.359457 5.744937 9.896374 0.000000 11 C 2.203772 1.320711 5.643262 11.272402 2.087475 12 C 2.435966 3.601449 3.344774 9.964531 3.472920 13 C 3.302844 4.373174 2.957472 9.972360 4.272881 14 C 4.627969 5.867185 2.474983 10.038556 5.724095 15 C 5.746770 6.875616 3.182861 10.375933 6.758249 16 C 4.746871 6.430664 1.302565 8.885692 6.005730 17 C 6.066919 8.062194 2.305054 7.760439 7.385210 18 C 5.264133 7.371736 1.379584 6.862648 6.569639 19 C 8.192964 10.340559 6.483006 1.159674 9.058057 20 C 5.627537 7.855878 2.463289 5.387986 6.854587 21 C 6.510509 8.763982 3.726259 4.831167 7.699718 22 C 7.218861 9.473947 4.871045 3.508474 8.300559 23 C 7.146128 9.356979 5.080084 2.595374 8.131524 24 C 6.348322 8.508548 4.247554 3.510073 7.330891 25 C 5.538149 7.718931 2.868358 4.832887 6.652050 26 C 4.004144 4.280309 4.423045 11.315673 4.599575 27 C 4.347235 4.330489 5.191421 11.492870 4.675771 28 C 5.411805 4.865294 6.542585 12.808403 5.491934 29 C 6.105354 5.330956 7.211512 13.891268 6.172501 30 C 5.867018 5.286373 6.683484 13.754277 6.114751 31 C 4.884779 4.780495 5.352264 12.531467 5.377472 32 H 2.098956 2.151015 6.376300 9.609612 1.080719 33 H 3.231882 2.148044 6.120378 12.211268 3.147164 34 H 3.246991 4.988282 1.938005 8.134167 4.363470 35 H 5.105911 6.106395 3.316771 10.932315 6.143109 36 H 6.937422 8.959990 3.347606 7.717571 8.244927 37 H 6.874000 9.084628 4.065374 5.634828 8.089798 38 H 8.036602 10.276384 5.828175 3.489837 9.088437 39 H 6.612118 8.655759 4.887885 3.492758 7.471077 40 H 5.152341 7.215955 2.524630 5.646797 6.236260 41 H 4.136806 4.399835 4.942387 10.693294 4.476083 42 H 7.042119 6.038761 8.286360 14.894313 6.981615 43 H 6.665457 5.967899 7.441367 14.662564 6.889495 44 H 3.260247 3.972114 4.039210 10.879008 4.124442 45 H 2.515572 4.194345 2.734780 9.116702 3.750676 46 H 5.640297 6.899314 3.003180 9.652937 6.634614 47 H 6.653136 7.873717 3.486204 10.574179 7.728601 48 H 6.077391 6.861575 4.185594 11.333118 6.940679 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761206 2.549914 1.563998 0.000000 15 C 5.837061 3.921435 2.559829 1.535487 0.000000 16 C 5.440856 2.967383 2.521408 1.506384 2.487597 17 C 7.217650 4.773400 4.810866 3.917143 4.684916 18 C 6.661516 4.353958 4.257714 3.669281 4.360467 19 C 10.318082 8.893414 8.893363 8.911168 9.277913 20 C 7.362449 5.317659 5.263311 4.931990 5.495740 21 C 8.331501 6.337368 6.493738 6.138072 6.787778 22 C 9.200986 7.409570 7.556361 7.334694 7.902979 23 C 9.203180 7.604126 7.591230 7.529404 7.943154 24 C 8.334747 6.780036 6.573031 6.590073 6.879387 25 C 7.371494 5.594207 5.324924 5.230491 5.568374 26 C 3.217755 2.512151 1.526222 2.538037 3.004369 27 C 3.596453 3.566524 2.532742 3.629381 3.683205 28 C 4.231154 4.701400 3.806290 4.779446 4.687020 29 C 4.541328 5.062996 4.350544 5.133884 5.128785 30 C 4.241774 4.382728 3.848984 4.427803 4.661913 31 C 3.585070 3.107795 2.563064 3.125048 3.627288 32 H 3.130872 4.459240 5.201462 6.632939 7.612543 33 H 1.080514 2.856853 3.532143 4.814540 5.835176 34 H 4.351476 2.648783 1.924641 2.495959 3.085109 35 H 4.879906 2.752052 2.166737 1.092269 2.154949 36 H 8.142256 5.731528 5.869897 4.953887 5.684890 37 H 8.570748 6.485539 6.781906 6.303522 7.067798 38 H 10.029311 8.262021 8.512845 8.264405 8.883793 39 H 8.587093 7.243780 6.918248 7.065653 7.216586 40 H 6.837607 5.128003 4.621400 4.608456 4.789207 41 H 3.895086 3.805296 2.724305 3.871268 3.833708 42 H 5.364953 6.107471 5.433378 6.185750 6.097074 43 H 4.901110 5.065827 4.698199 5.102196 5.375199 44 H 2.739452 1.090524 2.189892 2.811050 4.229417 45 H 3.310251 1.090397 2.180602 2.759727 4.196320 46 H 6.013992 4.218064 2.779554 2.168797 1.091947 47 H 6.795740 4.716551 3.511108 2.172221 1.092441 48 H 5.800291 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035109 2.503617 3.719898 1.400049 22 C 5.973011 4.411851 3.775559 2.453673 2.420810 23 C 6.316787 5.203121 4.267287 1.435700 2.792614 24 C 5.538079 4.939009 3.764649 2.454370 2.420719 25 C 4.155346 3.756388 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750362 10.265584 6.752705 27 C 4.883015 7.242770 6.558777 10.508380 7.369655 28 C 6.138800 8.536365 7.912793 11.845063 8.751333 29 C 6.585605 8.990816 8.553177 12.888434 9.542916 30 C 5.873505 8.211967 7.955599 12.700150 9.081656 31 C 4.526805 6.845979 6.597998 11.456122 7.748363 32 H 6.799655 7.999925 7.096297 8.866462 7.171577 33 H 5.699181 7.612365 7.191523 11.226147 8.044361 34 H 2.462901 4.205592 3.185712 7.077231 3.780440 35 H 2.119923 4.266239 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822915 2.753819 2.728975 4.585130 2.160759 38 H 6.860113 5.077916 4.649085 2.674428 3.403840 39 H 6.179638 5.875501 4.633399 2.675656 3.403791 40 H 3.777273 4.022341 2.685851 4.594618 2.150442 41 H 4.905382 7.146769 6.288545 9.751885 6.912505 42 H 7.650971 10.058722 9.631163 13.907535 10.615003 43 H 6.516477 8.769538 8.653839 13.590469 9.854891 44 H 3.359459 5.097879 4.953235 9.791469 6.061254 45 H 2.575760 3.926633 3.505854 8.032507 4.421616 46 H 2.771999 4.808303 4.204390 8.591997 5.104586 47 H 2.697883 4.501960 4.416671 9.466651 5.610889 48 H 3.440267 5.717016 5.413292 10.251252 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008376 9.046001 9.003606 7.910629 6.707488 27 C 8.683871 9.587469 9.346248 8.140957 7.064473 28 C 10.067090 10.970996 10.707356 9.482122 8.429799 29 C 10.820959 11.824532 11.687965 10.518366 9.384626 30 C 10.294403 11.398305 11.424172 10.348653 9.125600 31 C 8.937423 10.065566 10.151212 9.126052 7.870807 32 H 7.926474 8.358618 8.084694 7.338336 6.851635 33 H 9.043234 9.999689 10.059149 9.171697 8.125479 34 H 5.098525 5.984127 5.823890 4.714520 3.533807 35 H 6.793268 8.061610 8.386629 7.535242 6.162734 36 H 2.942356 4.261480 5.271870 5.280241 4.280311 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245489 9.034185 8.660982 7.402978 6.428273 42 H 11.899084 12.891579 12.727154 11.537996 10.426079 43 H 11.020425 12.176488 12.285885 11.256872 10.001133 44 H 6.998479 8.151122 8.472226 7.719702 6.495208 45 H 5.339964 6.428697 6.725861 6.025052 4.851128 46 H 6.463416 7.450207 7.320510 6.160254 4.928960 47 H 6.816535 7.973396 8.115815 7.142602 5.826656 48 H 7.844932 8.947025 8.939321 7.825666 6.543518 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571956 5.508170 6.292211 7.062052 7.112957 33 H 3.039457 3.519053 3.894052 3.885993 3.446269 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757147 4.038900 4.997522 5.053975 4.097897 36 H 7.296657 8.317846 9.606331 10.030242 9.206812 37 H 8.305374 9.121416 10.490004 11.129291 10.478450 38 H 10.017189 10.603382 11.987691 12.810998 12.339056 39 H 8.138875 8.185040 9.473532 10.602756 10.574506 40 H 5.903050 6.145377 7.489162 8.493093 8.325123 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748608 3.987478 4.922263 4.980832 4.053181 45 H 3.461188 4.469657 5.690327 6.120459 5.429146 46 H 3.332306 3.678800 4.772518 5.478577 5.250834 47 H 4.011280 4.743900 5.668825 5.992897 5.429108 48 H 2.669409 3.205991 3.958339 4.274010 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416052 0.000000 33 H 2.987647 4.161771 0.000000 34 H 4.435530 4.999066 4.917502 0.000000 35 H 2.822258 7.126006 4.727868 3.497593 0.000000 36 H 7.843303 8.811935 8.542838 5.245358 5.211421 37 H 9.099606 8.383438 9.217231 5.628664 6.805509 38 H 10.991836 9.103749 10.832850 7.004687 8.928711 39 H 9.428019 7.388011 9.449285 5.000120 8.073205 40 H 7.128100 6.501670 7.550383 2.758960 5.623682 41 H 3.366856 5.163949 4.095545 3.167665 4.521610 42 H 3.386797 7.822858 4.648125 6.929940 6.061525 43 H 2.135387 7.906569 3.970800 6.557121 4.570428 44 H 2.817159 5.159667 2.705663 3.630501 2.567502 45 H 4.112120 4.598777 3.800783 2.535800 3.068478 46 H 4.260272 7.381394 6.168694 2.655967 3.061226 47 H 4.435388 8.581584 6.759707 3.899532 2.514258 48 H 3.079922 7.835943 5.637734 3.749937 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336697 0.000000 38 H 4.727127 2.458309 0.000000 39 H 6.290730 4.956590 4.301984 0.000000 40 H 4.746271 4.297257 4.956165 2.472959 0.000000 41 H 8.222498 8.794622 10.072395 7.344521 5.464475 42 H 11.094231 12.212387 13.882497 11.581769 9.514909 43 H 9.715160 11.120602 13.085369 11.535269 9.242361 44 H 5.988221 7.000928 8.947561 8.244547 6.076708 45 H 4.832419 5.444021 7.240898 6.600351 4.559992 46 H 5.819319 6.901127 8.477553 6.381368 4.040944 47 H 5.394059 7.007697 8.907853 7.553437 5.155243 48 H 6.714875 8.126435 9.937840 8.087037 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469896 5.977610 4.533254 0.000000 45 H 4.538866 7.175537 6.084900 1.772508 0.000000 46 H 3.518086 6.438943 6.085566 4.762005 4.407701 47 H 4.912421 6.912927 6.010022 4.911738 4.850900 48 H 3.563367 5.175712 4.578560 4.426068 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413741339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989205389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000014 -0.000009 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000076 0.000001334 0.000000802 2 9 0.000000363 0.000001602 0.000001072 3 9 -0.000001030 0.000000065 -0.000000410 4 8 -0.000000362 0.000000006 -0.000000336 5 7 0.000001007 -0.000000369 0.000000319 6 7 0.000001401 -0.000001026 0.000000128 7 7 0.000001470 -0.000001025 0.000000133 8 7 -0.000000255 0.000000112 0.000000083 9 7 -0.000000284 -0.000002798 -0.000001864 10 6 0.000001463 -0.000001205 -0.000000194 11 6 0.000001596 -0.000000139 0.000000257 12 6 0.000000782 0.000000100 0.000000414 13 6 -0.000000007 0.000000299 0.000000141 14 6 -0.000000233 0.000001090 0.000000452 15 6 -0.000001231 0.000001165 0.000000202 16 6 -0.000000342 0.000000815 0.000000362 17 6 0.000000147 0.000000713 0.000000458 18 6 -0.000000134 0.000000130 0.000000056 19 6 -0.000000091 -0.000002486 -0.000001331 20 6 -0.000000135 -0.000000506 -0.000000339 21 6 0.000000231 -0.000000665 -0.000000306 22 6 0.000000305 -0.000001284 -0.000000666 23 6 -0.000000142 -0.000001721 -0.000001044 24 6 -0.000000580 -0.000001575 -0.000001203 25 6 -0.000000417 -0.000001002 -0.000000775 26 6 -0.000000208 0.000000715 0.000000284 27 6 -0.000000559 0.000000303 -0.000000061 28 6 -0.000000709 0.000000426 0.000000045 29 6 -0.000000474 0.000001053 0.000000369 30 6 -0.000000182 0.000001427 0.000000807 31 6 0.000000048 0.000001220 0.000000751 32 1 0.000001676 -0.000001872 -0.000000377 33 1 0.000001299 0.000000165 0.000000642 34 1 -0.000000333 -0.000000323 -0.000000193 35 1 -0.000000177 0.000001469 0.000000787 36 1 0.000000264 0.000000791 0.000000599 37 1 0.000000549 -0.000000307 0.000000041 38 1 0.000000527 -0.000001393 -0.000000574 39 1 -0.000000815 -0.000001965 -0.000001482 40 1 -0.000000781 -0.000000866 -0.000000833 41 1 -0.000000770 -0.000000157 -0.000000417 42 1 -0.000000600 0.000001150 0.000000392 43 1 0.000000037 0.000001839 0.000001092 44 1 0.000001012 0.000000791 0.000000822 45 1 0.000000927 0.000000169 0.000000468 46 1 -0.000001483 0.000000783 -0.000000150 47 1 -0.000001486 0.000001563 0.000000331 48 1 -0.000001360 0.000001391 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002798 RMS 0.000000896 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 0.000000188 RMS 0.000000045 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 141 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= -1.48D-09 DEPred=-1.47D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00195 0.00358 0.00393 0.00509 0.00793 Eigenvalues --- 0.00953 0.01017 0.01242 0.01400 0.01562 Eigenvalues --- 0.01678 0.01789 0.01840 0.01921 0.01978 Eigenvalues --- 0.01988 0.02070 0.02119 0.02136 0.02164 Eigenvalues --- 0.02200 0.02203 0.02259 0.02281 0.02335 Eigenvalues --- 0.02411 0.02460 0.02668 0.02808 0.02885 Eigenvalues --- 0.03331 0.03461 0.04151 0.04277 0.04676 Eigenvalues --- 0.04848 0.05101 0.05276 0.05399 0.05534 Eigenvalues --- 0.05634 0.05992 0.06597 0.06820 0.07301 Eigenvalues --- 0.07797 0.08513 0.08856 0.09398 0.11461 Eigenvalues --- 0.12284 0.12583 0.13259 0.14074 0.14530 Eigenvalues --- 0.14629 0.15005 0.15266 0.15474 0.15669 Eigenvalues --- 0.15750 0.15832 0.15947 0.16120 0.16553 Eigenvalues --- 0.16945 0.17592 0.18191 0.19295 0.20219 Eigenvalues --- 0.20727 0.20898 0.21714 0.22332 0.22421 Eigenvalues --- 0.22533 0.23009 0.23097 0.23880 0.24066 Eigenvalues --- 0.24684 0.25169 0.25298 0.26164 0.26846 Eigenvalues --- 0.28224 0.29041 0.29470 0.30575 0.31635 Eigenvalues --- 0.31947 0.32489 0.32947 0.33589 0.33981 Eigenvalues --- 0.34168 0.34370 0.34540 0.34892 0.35285 Eigenvalues --- 0.35429 0.35511 0.35609 0.35650 0.35796 Eigenvalues --- 0.35947 0.36270 0.36534 0.36817 0.37506 Eigenvalues --- 0.37716 0.38136 0.38650 0.38920 0.40158 Eigenvalues --- 0.41089 0.41646 0.43420 0.43996 0.44377 Eigenvalues --- 0.45672 0.46097 0.46406 0.47022 0.47859 Eigenvalues --- 0.48142 0.48484 0.49262 0.50076 0.50378 Eigenvalues --- 0.51553 0.52447 0.53818 0.54755 0.59507 Eigenvalues --- 0.63366 0.66288 1.26219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-1.25696948D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.90343 0.00929 -0.04194 0.00573 0.12349 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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-3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.235513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992093 7.926227 6.673688 2 9 0 -2.014831 10.809369 2.836363 3 9 0 2.403552 9.481224 -0.007312 4 8 0 1.073323 8.394734 4.462046 5 7 0 1.118730 11.163828 5.087794 6 7 0 2.143245 10.900664 5.930126 7 7 0 2.713894 12.533219 4.472623 8 7 0 -0.509838 7.358279 6.485079 9 7 0 3.787396 4.284638 11.983387 10 6 0 3.070929 11.746349 5.522140 11 6 0 1.479630 12.132302 4.227396 12 6 0 -0.105592 10.394855 5.142204 13 6 0 -0.065294 9.168643 4.189081 14 6 0 -1.364275 8.316386 4.369068 15 6 0 -1.369616 7.100454 3.431410 16 6 0 -1.497271 7.857335 5.797625 17 6 0 -2.208358 7.236622 8.038624 18 6 0 -0.889753 7.008704 7.764420 19 6 0 2.997207 4.747621 11.271985 20 6 0 0.110848 6.432129 8.681620 21 6 0 -0.107481 6.402879 10.064231 22 6 0 0.833226 5.848450 10.917197 23 6 0 2.017877 5.319985 10.391902 24 6 0 2.251845 5.352236 9.013046 25 6 0 1.301852 5.905473 8.168710 26 6 0 0.057831 9.654018 2.747344 27 6 0 1.183260 9.331008 1.991461 28 6 0 1.306136 9.807518 0.696395 29 6 0 0.343037 10.607147 0.103593 30 6 0 -0.785384 10.935826 0.846445 31 6 0 -0.906447 10.458290 2.140039 32 1 0 4.037458 11.801965 6.002431 33 1 0 0.820417 12.508995 3.458597 34 1 0 0.916331 7.957449 5.317648 35 1 0 -2.220435 8.952051 4.132481 36 1 0 -2.756606 7.023046 8.943965 37 1 0 -1.010528 6.831381 10.484949 38 1 0 0.658947 5.831168 11.986851 39 1 0 3.171056 4.943614 8.609186 40 1 0 1.477149 5.927208 7.099634 41 1 0 1.959025 8.713481 2.423636 42 1 0 0.474330 10.962681 -0.911099 43 1 0 -1.570781 11.558113 0.434481 44 1 0 -0.944902 11.045770 4.894993 45 1 0 -0.214865 10.059240 6.173896 46 1 0 -0.487709 6.482559 3.612504 47 1 0 -2.263834 6.495551 3.598421 48 1 0 -1.361998 7.422324 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651717 4.243819 4.788019 0.000000 5 N 5.467722 3.874763 5.517429 2.839279 0.000000 6 N 5.980958 5.183560 6.110298 3.095105 1.352187 7 N 7.656849 5.292432 5.429623 4.451813 2.190482 8 N 2.553376 5.242915 7.426027 2.770073 4.368849 9 N 9.349628 12.645394 13.141400 8.990532 10.099219 10 C 7.258073 5.827201 6.012572 4.043210 2.083043 11 C 6.608458 3.987026 5.080806 3.766903 1.344796 12 C 4.095297 3.022237 5.800693 2.419285 1.446805 13 C 4.035222 2.884878 4.878793 1.403529 2.488044 14 C 2.848383 2.997894 5.891186 2.440629 3.845752 15 C 3.718426 3.811356 5.632910 2.950478 5.044450 16 C 1.733991 4.213246 7.179883 2.946273 4.275536 17 C 1.718385 6.313913 9.541753 4.990248 5.932947 18 C 2.539957 6.324287 8.795399 4.084168 5.335109 19 C 8.192654 11.533648 12.246713 7.961033 9.107173 20 C 3.986522 7.605640 9.489521 4.752156 6.026640 21 C 4.705035 8.677396 10.826702 6.061870 6.995366 22 C 6.079276 9.900607 11.619289 6.943356 7.894092 23 C 6.761465 10.172622 11.207511 6.746070 7.943080 24 C 6.292607 9.280960 9.921613 5.599760 7.103953 25 C 4.975590 7.967591 8.991500 4.470795 6.097202 26 C 5.263409 2.374592 3.622209 2.357376 2.980392 27 C 6.428859 3.623147 2.346651 2.644330 3.598704 28 C 7.598820 4.075782 1.343872 4.028683 4.599901 29 C 7.840699 3.615033 2.350686 4.942084 5.074825 30 C 6.919827 2.342500 3.607504 4.794216 4.654748 31 C 5.596001 1.355226 4.064710 3.683676 3.645324 32 H 8.055217 6.902133 6.646240 4.771594 3.124541 33 H 6.773020 3.363708 4.866851 4.242406 2.133717 34 H 4.137100 4.783506 5.734885 0.973612 3.220973 35 H 2.847016 2.274165 6.228898 3.356793 4.117597 36 H 2.454659 7.224214 10.620510 6.052891 6.858160 37 H 4.432945 8.679509 11.347473 6.562154 7.241072 38 H 6.778575 10.754674 12.658061 7.960294 8.731876 39 H 7.115232 9.727589 9.768470 5.788738 7.436619 40 H 4.914430 7.362397 7.999871 3.634368 5.621223 41 H 6.572388 4.511610 2.587768 2.245258 3.715916 42 H 8.874972 4.501433 2.594888 5.985301 6.036756 43 H 7.357882 2.554768 4.505993 5.763639 5.389087 44 H 4.133557 2.332078 6.139425 3.359861 2.075979 45 H 3.537306 3.865448 6.737770 2.713013 2.044066 46 H 4.210340 4.653577 5.518555 2.610547 5.164436 47 H 3.469071 4.387683 6.610601 3.935653 5.954224 48 H 4.613157 3.478448 4.914702 3.343572 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460416 6.420469 0.000000 9 N 9.116852 11.207277 7.625279 0.000000 10 C 1.319937 1.359456 5.744937 9.896372 0.000000 11 C 2.203772 1.320711 5.643263 11.272401 2.087475 12 C 2.435966 3.601449 3.344776 9.964532 3.472920 13 C 3.302844 4.373174 2.957473 9.972359 4.272881 14 C 4.627968 5.867185 2.474983 10.038554 5.724094 15 C 5.746770 6.875617 3.182858 10.375929 6.758249 16 C 4.746868 6.430662 1.302565 8.885692 6.005728 17 C 6.066911 8.062187 2.305054 7.760440 7.385202 18 C 5.264130 7.371734 1.379584 6.862648 6.569635 19 C 8.192963 10.340557 6.483006 1.159674 9.058055 20 C 5.627536 7.855876 2.463289 5.387986 6.854585 21 C 6.510503 8.763977 3.726259 4.831167 7.699711 22 C 7.218856 9.473942 4.871044 3.508473 8.300553 23 C 7.146127 9.356978 5.080083 2.595374 8.131522 24 C 6.348325 8.508550 4.247554 3.510073 7.330894 25 C 5.538152 7.718934 2.868358 4.832887 6.652053 26 C 4.004145 4.280310 4.423046 11.315670 4.599576 27 C 4.347237 4.330492 5.191420 11.492865 4.675773 28 C 5.411808 4.865298 6.542584 12.808398 5.491937 29 C 6.105357 5.330960 7.211512 13.891264 6.172505 30 C 5.867020 5.286377 6.683484 13.754275 6.114754 31 C 4.884780 4.780496 5.352265 12.531466 5.377473 32 H 2.098956 2.151015 6.376300 9.609608 1.080719 33 H 3.231882 2.148044 6.120380 12.211268 3.147164 34 H 3.246993 4.988283 1.938004 8.134165 4.363470 35 H 5.105911 6.106395 3.316771 10.932314 6.143109 36 H 6.937412 8.959981 3.347606 7.717572 8.244916 37 H 6.873991 9.084620 4.065374 5.634828 8.089789 38 H 8.036594 10.276377 5.828175 3.489836 9.088428 39 H 6.612125 8.655764 4.887884 3.492758 7.471084 40 H 5.152348 7.215961 2.524630 5.646798 6.236267 41 H 4.136807 4.399837 4.942386 10.693289 4.476085 42 H 7.042122 6.038766 8.286359 14.894309 6.981620 43 H 6.665460 5.967903 7.441368 14.662562 6.889498 44 H 3.260247 3.972114 4.039213 10.879011 4.124442 45 H 2.515572 4.194344 2.734783 9.116705 3.750675 46 H 5.640296 6.899315 3.003176 9.652931 6.634614 47 H 6.653135 7.873718 3.486201 10.574175 7.728601 48 H 6.077392 6.861577 4.185592 11.333113 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559829 1.535487 0.000000 16 C 5.440855 2.967382 2.521408 1.506384 2.487597 17 C 7.217645 4.773396 4.810864 3.917143 4.684918 18 C 6.661515 4.353958 4.257713 3.669281 4.360466 19 C 10.318081 8.893415 8.893362 8.911166 9.277908 20 C 7.362449 5.317660 5.263311 4.931989 5.495737 21 C 8.331498 6.337367 6.493737 6.138072 6.787776 22 C 9.200983 7.409570 7.556360 7.334693 7.902976 23 C 9.203179 7.604128 7.591229 7.529403 7.943149 24 C 8.334750 6.780039 6.573031 6.590072 6.879382 25 C 7.371497 5.594211 5.324924 5.230490 5.568369 26 C 3.217756 2.512151 1.526222 2.538037 3.004370 27 C 3.596455 3.566524 2.532742 3.629381 3.683205 28 C 4.231157 4.701400 3.806290 4.779446 4.687020 29 C 4.541331 5.062997 4.350544 5.133884 5.128785 30 C 4.241777 4.382729 3.848984 4.427804 4.661914 31 C 3.585072 3.107795 2.563065 3.125048 3.627289 32 H 3.130872 4.459239 5.201462 6.632938 7.612543 33 H 1.080514 2.856853 3.532144 4.814541 5.835177 34 H 4.351477 2.648785 1.924641 2.495958 3.085107 35 H 4.879907 2.752051 2.166737 1.092269 2.154949 36 H 8.142249 5.731523 5.869895 4.953887 5.684892 37 H 8.570742 6.485536 6.781903 6.303521 7.067797 38 H 10.029306 8.262019 8.512843 8.264404 8.883790 39 H 8.587098 7.243785 6.918248 7.065651 7.216579 40 H 6.837613 5.128009 4.621401 4.608455 4.789200 41 H 3.895087 3.805296 2.724305 3.871268 3.833708 42 H 5.364957 6.107472 5.433378 6.185750 6.097074 43 H 4.901113 5.065827 4.698200 5.102197 5.375200 44 H 2.739452 1.090524 2.189892 2.811050 4.229417 45 H 3.310251 1.090397 2.180602 2.759726 4.196319 46 H 6.013993 4.218063 2.779554 2.168797 1.091947 47 H 6.795741 4.716551 3.511108 2.172221 1.092441 48 H 5.800293 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035110 2.503617 3.719898 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420810 23 C 6.316786 5.203122 4.267288 1.435700 2.792614 24 C 5.538079 4.939010 3.764649 2.454370 2.420719 25 C 4.155346 3.756388 2.486705 3.720909 1.399619 26 C 3.866604 6.243161 5.750362 10.265582 6.752704 27 C 4.883015 7.242769 6.558775 10.508376 7.369653 28 C 6.138799 8.536364 7.912792 11.845058 8.751331 29 C 6.585605 8.990816 8.553177 12.888430 9.542915 30 C 5.873505 8.211967 7.955599 12.700148 9.081656 31 C 4.526806 6.845979 6.597999 11.456121 7.748364 32 H 6.799652 7.999916 7.096292 8.866459 7.171573 33 H 5.699181 7.612361 7.191522 11.226147 8.044362 34 H 2.462900 4.205590 3.185711 7.077229 3.780438 35 H 2.119923 4.266239 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939439 37 H 4.822915 2.753819 2.728975 4.585130 2.160759 38 H 6.860113 5.077917 4.649085 2.674428 3.403840 39 H 6.179637 5.875502 4.633399 2.675657 3.403791 40 H 3.777273 4.022341 2.685851 4.594619 2.150442 41 H 4.905382 7.146768 6.288543 9.751879 6.912502 42 H 7.650971 10.058721 9.631162 13.907531 10.615002 43 H 6.516477 8.769537 8.653839 13.590468 9.854892 44 H 3.359460 5.097876 4.953237 9.791472 6.061256 45 H 2.575758 3.926627 3.505854 8.032511 4.421618 46 H 2.771999 4.808304 4.204388 8.591991 5.104581 47 H 2.697883 4.501963 4.416670 9.466647 5.610886 48 H 3.440267 5.717017 5.413291 10.251247 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008375 9.045999 9.003604 7.910629 6.707488 27 C 8.683868 9.587466 9.346245 8.140955 7.064472 28 C 10.067087 10.970992 10.707352 9.482119 8.429797 29 C 10.820958 11.824530 11.687962 10.518363 9.384624 30 C 10.294403 11.398304 11.424171 10.348652 9.125600 31 C 8.937422 10.065565 10.151211 9.126051 7.870807 32 H 7.926466 8.358611 8.084691 7.338339 6.851637 33 H 9.043232 9.999687 10.059149 9.171700 8.125482 34 H 5.098522 5.984124 5.823888 4.714520 3.533807 35 H 6.793269 8.061610 8.386628 7.535241 6.162734 36 H 2.942357 4.261481 5.271871 5.280242 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245485 9.034180 8.660978 7.402974 6.428271 42 H 11.899082 12.891577 12.727151 11.537993 10.426077 43 H 11.020425 12.176488 12.285884 11.256871 10.001133 44 H 6.998480 8.151124 8.472230 7.719707 6.495212 45 H 5.339964 6.428698 6.725865 6.025058 4.851134 46 H 6.463413 7.450202 7.320504 6.160247 4.928953 47 H 6.816534 7.973393 8.115811 7.142596 5.826650 48 H 7.844930 8.947022 8.939317 7.825660 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571957 5.508172 6.292214 7.062056 7.112960 33 H 3.039458 3.519054 3.894054 3.885996 3.446272 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038900 4.997522 5.053975 4.097898 36 H 7.296656 8.317845 9.606330 10.030241 9.206812 37 H 8.305372 9.121413 10.490001 11.129290 10.478450 38 H 10.017187 10.603377 11.987687 12.810995 12.339055 39 H 8.138874 8.185037 9.473529 10.602754 10.574505 40 H 5.903051 6.145377 7.489161 8.493092 8.325123 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987478 4.922263 4.980832 4.053181 45 H 3.461188 4.469657 5.690328 6.120460 5.429146 46 H 3.332307 3.678801 4.772518 5.478578 5.250835 47 H 4.011281 4.743901 5.668825 5.992897 5.429109 48 H 2.669410 3.205992 3.958339 4.274011 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416053 0.000000 33 H 2.987648 4.161771 0.000000 34 H 4.435530 4.999067 4.917503 0.000000 35 H 2.822259 7.126005 4.727869 3.497593 0.000000 36 H 7.843303 8.811924 8.542833 5.245356 5.211422 37 H 9.099606 8.383426 9.217227 5.628660 6.805510 38 H 10.991835 9.103738 10.832847 7.004684 8.928711 39 H 9.428019 7.388018 9.449289 5.000121 8.073204 40 H 7.128100 6.501678 7.550388 2.758961 5.623682 41 H 3.366856 5.163951 4.095546 3.167664 4.521610 42 H 3.386798 7.822863 4.648129 6.929940 6.061525 43 H 2.135387 7.906573 3.970804 6.557121 4.570429 44 H 2.817158 5.159667 2.705663 3.630503 2.567502 45 H 4.112119 4.598777 3.800783 2.535803 3.068477 46 H 4.260273 7.381394 6.168696 2.655964 3.061226 47 H 4.435389 8.581584 6.759708 3.899530 2.514258 48 H 3.079923 7.835943 5.637736 3.749935 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336698 0.000000 38 H 4.727128 2.458309 0.000000 39 H 6.290730 4.956591 4.301984 0.000000 40 H 4.746272 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794618 10.072389 7.344518 5.464474 42 H 11.094231 12.212385 13.882494 11.581767 9.514908 43 H 9.715160 11.120602 13.085368 11.535269 9.242361 44 H 5.988218 7.000928 8.947562 8.244552 6.076713 45 H 4.832412 5.444018 7.240898 6.600359 4.559999 46 H 5.819321 6.901124 8.477549 6.381359 4.040935 47 H 5.394063 7.007697 8.907851 7.553429 5.155236 48 H 6.714877 8.126435 9.937837 8.087030 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469896 5.977610 4.533254 0.000000 45 H 4.538867 7.175538 6.084900 1.772508 0.000000 46 H 3.518086 6.438943 6.085567 4.762005 4.407700 47 H 4.912421 6.912927 6.010023 4.911738 4.850899 48 H 3.563366 5.175712 4.578561 4.426068 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414475294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989939370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2580 463. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3283 1982. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 2 cycles NFock= 2 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 0.000000049 0.000001280 0.000000776 2 9 0.000000357 0.000001608 0.000001086 3 9 -0.000001053 0.000000076 -0.000000400 4 8 -0.000000444 -0.000000103 -0.000000190 5 7 0.000000996 -0.000000247 0.000000280 6 7 0.000001385 -0.000001004 0.000000033 7 7 0.000001473 -0.000001060 0.000000172 8 7 -0.000000199 0.000000207 0.000000148 9 7 -0.000000131 -0.000002902 -0.000001751 10 6 0.000001603 -0.000001222 -0.000000176 11 6 0.000001542 -0.000000173 0.000000283 12 6 0.000000711 0.000000155 0.000000463 13 6 0.000000044 0.000000409 0.000000139 14 6 -0.000000338 0.000001029 0.000000449 15 6 -0.000001201 0.000001221 0.000000197 16 6 -0.000000319 0.000000856 0.000000286 17 6 0.000000151 0.000000609 0.000000461 18 6 -0.000000103 0.000000152 0.000000083 19 6 -0.000000226 -0.000002413 -0.000001450 20 6 -0.000000069 -0.000000522 -0.000000386 21 6 0.000000252 -0.000000659 -0.000000317 22 6 0.000000230 -0.000001295 -0.000000643 23 6 -0.000000160 -0.000001700 -0.000001116 24 6 -0.000000498 -0.000001551 -0.000001136 25 6 -0.000000570 -0.000000939 -0.000000739 26 6 -0.000000254 0.000000679 0.000000328 27 6 -0.000000617 0.000000282 -0.000000033 28 6 -0.000000658 0.000000438 -0.000000058 29 6 -0.000000474 0.000001043 0.000000397 30 6 -0.000000194 0.000001422 0.000000809 31 6 0.000000074 0.000001159 0.000000732 32 1 0.000001669 -0.000001861 -0.000000383 33 1 0.000001306 0.000000133 0.000000660 34 1 -0.000000288 -0.000000236 -0.000000314 35 1 -0.000000172 0.000001465 0.000000785 36 1 0.000000250 0.000000766 0.000000551 37 1 0.000000558 -0.000000349 0.000000045 38 1 0.000000514 -0.000001435 -0.000000587 39 1 -0.000000794 -0.000001928 -0.000001463 40 1 -0.000000763 -0.000000843 -0.000000810 41 1 -0.000000747 -0.000000173 -0.000000429 42 1 -0.000000601 0.000001171 0.000000413 43 1 0.000000051 0.000001869 0.000001093 44 1 0.000001058 0.000000750 0.000000839 45 1 0.000000934 0.000000129 0.000000462 46 1 -0.000001478 0.000000752 -0.000000166 47 1 -0.000001488 0.000001566 0.000000332 48 1 -0.000001368 0.000001391 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002902 RMS 0.000000894 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 0.000000271 RMS 0.000000058 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 139 140 141 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= -7.14D-11 DEPred=-2.24D-12 R= 3.19D+01 Trust test= 3.19D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00006 0.00169 0.00243 0.00429 Eigenvalues --- 0.00712 0.00892 0.00995 0.01064 0.01531 Eigenvalues --- 0.01615 0.01686 0.01765 0.01903 0.01912 Eigenvalues --- 0.01963 0.02027 0.02080 0.02128 0.02140 Eigenvalues --- 0.02173 0.02195 0.02211 0.02245 0.02333 Eigenvalues --- 0.02380 0.02392 0.02562 0.02603 0.02874 Eigenvalues --- 0.02962 0.03207 0.03420 0.03946 0.04340 Eigenvalues --- 0.04723 0.04847 0.04943 0.05141 0.05468 Eigenvalues --- 0.05493 0.05903 0.06130 0.06505 0.06966 Eigenvalues --- 0.07474 0.07744 0.08590 0.09100 0.11074 Eigenvalues --- 0.11813 0.11981 0.13069 0.13767 0.14126 Eigenvalues --- 0.14444 0.14482 0.14826 0.15069 0.15347 Eigenvalues --- 0.15594 0.15786 0.15902 0.15959 0.16077 Eigenvalues --- 0.16850 0.16955 0.17804 0.18154 0.19259 Eigenvalues --- 0.20030 0.20857 0.21177 0.21555 0.21968 Eigenvalues --- 0.22246 0.22704 0.22874 0.23428 0.23897 Eigenvalues --- 0.24413 0.24907 0.25304 0.26426 0.27264 Eigenvalues --- 0.28265 0.28993 0.29487 0.30229 0.30698 Eigenvalues --- 0.31406 0.32183 0.32944 0.33097 0.33533 Eigenvalues --- 0.33905 0.34348 0.34630 0.34967 0.35075 Eigenvalues --- 0.35310 0.35432 0.35534 0.35613 0.35692 Eigenvalues --- 0.35814 0.35944 0.36076 0.36575 0.37195 Eigenvalues --- 0.37374 0.37825 0.38615 0.39189 0.39818 Eigenvalues --- 0.40141 0.42520 0.43395 0.43842 0.44049 Eigenvalues --- 0.44787 0.45839 0.46307 0.46708 0.47757 Eigenvalues --- 0.47899 0.48607 0.48908 0.49764 0.50202 Eigenvalues --- 0.51920 0.52915 0.53464 0.54956 0.57890 Eigenvalues --- 0.61686 0.65854 1.19268 Eigenvalue 1 is 4.56D-13 Eigenvector: D19 D18 D16 D15 D50 1 -0.24893 -0.24887 -0.24461 -0.24454 0.23477 D17 D14 D52 D48 D55 1 -0.22378 -0.21946 0.21793 0.20792 -0.14996 Eigenvalue 2 is 5.57D-05 Eigenvector: D5 D6 D7 D49 D66 1 -0.30212 -0.24627 -0.21838 -0.21474 0.21041 D13 D53 D65 D12 D68 1 0.20995 -0.19603 0.19180 0.18910 0.16686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-1.54108091D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45347 0.56377 -0.00334 -0.01080 -0.00310 Iteration 1 RMS(Cart)= 0.00003374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00001 0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 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0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13765 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14092 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 -0.00001 -0.00001 3.12810 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00818 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24830 0.00000 0.00000 -0.00002 -0.00002 1.24828 D6 -0.86634 0.00000 0.00000 -0.00002 -0.00002 -0.86635 D7 -2.96654 0.00000 0.00000 -0.00001 -0.00001 -2.96655 D8 0.00555 0.00000 0.00000 -0.00001 -0.00001 0.00554 D9 3.08552 0.00000 0.00000 -0.00002 -0.00002 3.08551 D10 -0.00683 0.00000 0.00000 0.00001 0.00001 -0.00683 D11 3.14110 0.00000 0.00000 0.00001 0.00001 3.14112 D12 -3.08008 0.00000 0.00000 0.00002 0.00002 -3.08007 D13 0.06785 0.00000 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0.00000 0.00003 0.00003 2.04199 D51 -1.06656 0.00000 0.00000 0.00001 0.00001 -1.06655 D52 -2.13224 0.00000 0.00000 0.00002 0.00002 -2.13222 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00526 0.00000 0.00000 -0.00002 -0.00002 1.00524 D55 3.10225 0.00000 0.00000 -0.00002 -0.00002 3.10224 D56 -1.08952 0.00000 0.00000 -0.00002 -0.00002 -1.08954 D57 -1.13325 0.00000 0.00000 -0.00002 -0.00002 -1.13327 D58 0.96375 0.00000 0.00000 -0.00002 -0.00002 0.96373 D59 3.05516 0.00000 0.00000 -0.00002 -0.00002 3.05514 D60 3.08315 0.00000 0.00000 -0.00001 -0.00001 3.08314 D61 -1.10303 0.00000 0.00000 -0.00002 -0.00002 -1.10305 D62 0.98838 0.00000 0.00000 -0.00002 -0.00002 0.98836 D63 2.36831 0.00000 0.00000 0.00001 0.00001 2.36832 D64 -0.78806 0.00000 0.00000 0.00000 0.00000 -0.78806 D65 -1.76649 0.00000 0.00000 0.00001 0.00001 -1.76648 D66 1.36033 0.00000 0.00000 0.00000 0.00000 1.36033 D67 0.30831 0.00000 0.00000 0.00000 0.00001 0.30832 D68 -2.84806 0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00000 -3.11542 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00001 0.00001 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 -0.00001 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 -0.00002 -0.00002 -3.10888 D102 0.02626 0.00000 0.00000 -0.00001 -0.00001 0.02625 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00143 D104 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D105 -0.02330 0.00000 0.00000 0.00001 0.00001 -0.02329 D106 3.10759 0.00000 0.00000 0.00002 0.00001 3.10760 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D113 -3.14070 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.125458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992080 7.926225 6.673677 2 9 0 -2.014830 10.809381 2.836368 3 9 0 2.403494 9.481171 -0.007369 4 8 0 1.073343 8.394762 4.462034 5 7 0 1.118734 11.163851 5.087819 6 7 0 2.143219 10.900698 5.930188 7 7 0 2.713925 12.533216 4.472667 8 7 0 -0.509817 7.358300 6.485081 9 7 0 3.787367 4.284608 11.983402 10 6 0 3.070924 11.746365 5.522210 11 6 0 1.479665 12.132307 4.227413 12 6 0 -0.105588 10.394873 5.142202 13 6 0 -0.065278 9.168664 4.189075 14 6 0 -1.364256 8.316401 4.369067 15 6 0 -1.369591 7.100465 3.431412 16 6 0 -1.497250 7.857351 5.797625 17 6 0 -2.208347 7.236618 8.038613 18 6 0 -0.889740 7.008711 7.764416 19 6 0 2.997187 4.747598 11.271994 20 6 0 0.110856 6.432132 8.681617 21 6 0 -0.107482 6.402877 10.064228 22 6 0 0.833217 5.848441 10.917198 23 6 0 2.017868 5.319970 10.391908 24 6 0 2.251845 5.352226 9.013054 25 6 0 1.301862 5.905474 8.168714 26 6 0 0.057831 9.654031 2.747334 27 6 0 1.183243 9.331001 1.991434 28 6 0 1.306097 9.807488 0.696355 29 6 0 0.342990 10.607112 0.103560 30 6 0 -0.785416 10.935808 0.846428 31 6 0 -0.906456 10.458294 2.140031 32 1 0 4.037442 11.801980 6.002525 33 1 0 0.820473 12.508996 3.458593 34 1 0 0.916369 7.957488 5.317642 35 1 0 -2.220422 8.952058 4.132481 36 1 0 -2.756599 7.023030 8.943948 37 1 0 -1.010529 6.831382 10.484942 38 1 0 0.658930 5.831158 11.986851 39 1 0 3.171054 4.943596 8.609197 40 1 0 1.477165 5.927209 7.099639 41 1 0 1.959011 8.713473 2.423601 42 1 0 0.474262 10.962625 -0.911142 43 1 0 -1.570820 11.558090 0.434467 44 1 0 -0.944895 11.045788 4.894985 45 1 0 -0.214875 10.059252 6.173889 46 1 0 -0.487672 6.482585 3.612496 47 1 0 -2.263797 6.495548 3.598439 48 1 0 -1.361995 7.422330 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727339 5.419646 0.000000 4 O 4.651727 4.243817 4.788021 0.000000 5 N 5.467720 3.874777 5.517514 2.839281 0.000000 6 N 5.980934 5.183574 6.110432 3.095130 1.352186 7 N 7.656848 5.292467 5.429739 4.451789 2.190482 8 N 2.553378 5.242912 7.426027 2.770085 4.368837 9 N 9.349624 12.645409 13.141459 8.990566 10.099240 10 C 7.258055 5.827227 6.012721 4.043209 2.083042 11 C 6.608467 3.987058 5.080882 3.766880 1.344797 12 C 4.095300 3.022233 5.800726 2.419287 1.446806 13 C 4.035229 2.884877 4.878794 1.403528 2.488050 14 C 2.848381 2.997893 5.891165 2.440630 3.845753 15 C 3.718418 3.811360 5.632863 2.950477 5.044457 16 C 1.733992 4.213242 7.179871 2.946280 4.275528 17 C 1.718385 6.313908 9.541746 4.990262 5.932943 18 C 2.539957 6.324284 8.795401 4.084184 5.335103 19 C 8.192650 11.533660 12.246763 7.961064 9.107190 20 C 3.986522 7.605642 9.489537 4.752177 6.026638 21 C 4.705032 8.677396 10.826724 6.061892 6.995364 22 C 6.079273 9.900611 11.619323 6.943382 7.894096 23 C 6.761464 10.172633 11.207554 6.746101 7.943094 24 C 6.292608 9.280975 9.921654 5.599793 7.103970 25 C 4.975592 7.967601 8.991526 4.470823 6.097211 26 C 5.263406 2.374591 3.622210 2.357375 2.980426 27 C 6.428851 3.623147 2.346652 2.644331 3.598764 28 C 7.598807 4.075783 1.343871 4.028686 4.599976 29 C 7.840681 3.615033 2.350686 4.942085 5.074896 30 C 6.919811 2.342499 3.607504 4.794216 4.654802 31 C 5.595994 1.355226 4.064710 3.683676 3.645361 32 H 8.055191 6.902159 6.646410 4.771596 3.124541 33 H 6.773043 3.363747 4.866886 4.242376 2.133718 34 H 4.137122 4.783507 5.734884 0.973610 3.220952 35 H 2.847011 2.274164 6.228877 3.356795 4.117604 36 H 2.454658 7.224210 10.620504 6.052906 6.858158 37 H 4.432942 8.679504 11.347490 6.562173 7.241063 38 H 6.778569 10.754675 12.658097 7.960319 8.731877 39 H 7.115233 9.727609 9.768518 5.788774 7.436645 40 H 4.914434 7.362412 7.999893 3.634398 5.621237 41 H 6.572383 4.511609 2.587767 2.245260 3.715976 42 H 8.874950 4.501432 2.594889 5.985302 6.036834 43 H 7.357864 2.554768 4.505994 5.763639 5.389137 44 H 4.133569 2.332070 6.139447 3.359862 2.075978 45 H 3.537296 3.865434 6.737802 2.713020 2.044064 46 H 4.210343 4.653573 5.518494 2.610537 5.164432 47 H 3.469053 4.387698 6.610552 3.935647 5.954227 48 H 4.613143 3.478455 4.914658 3.343584 5.238691 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460392 6.420443 0.000000 9 N 9.116867 11.207272 7.625281 0.000000 10 C 1.319937 1.359457 5.744906 9.896368 0.000000 11 C 2.203772 1.320711 5.643248 11.272410 2.087476 12 C 2.435963 3.601450 3.344773 9.964560 3.472918 13 C 3.302859 4.373169 2.957479 9.972383 4.272886 14 C 4.627967 5.867183 2.474982 10.038559 5.724091 15 C 5.746781 6.875617 3.182858 10.375923 6.758254 16 C 4.746847 6.430648 1.302564 8.885691 6.005705 17 C 6.066883 8.062177 2.305054 7.760432 7.385175 18 C 5.264105 7.371714 1.379584 6.862646 6.569605 19 C 8.192973 10.340548 6.483007 1.159675 9.058046 20 C 5.627517 7.855855 2.463289 5.387984 6.854555 21 C 6.510479 8.763957 3.726258 4.831164 7.699679 22 C 7.218842 9.473925 4.871044 3.508471 8.300526 23 C 7.146131 9.356967 5.080086 2.595372 8.131509 24 C 6.348339 8.508540 4.247559 3.510071 7.330886 25 C 5.538154 7.718916 2.868363 4.832886 6.652036 26 C 4.004196 4.280341 4.423049 11.315701 4.599622 27 C 4.347331 4.330553 5.191423 11.492910 4.675864 28 C 5.411922 4.865399 6.542585 12.808448 5.492061 29 C 6.105458 5.331070 7.211510 13.891308 6.172624 30 C 5.867090 5.286465 6.683481 13.754308 6.114842 31 C 4.884827 4.780550 5.352265 12.531493 5.377528 32 H 2.098957 2.151015 6.376262 9.609594 1.080719 33 H 3.231882 2.148045 6.120373 12.211281 3.147165 34 H 3.246978 4.988234 1.938027 8.134189 4.363433 35 H 5.105910 6.106407 3.316770 10.932318 6.143113 36 H 6.937383 8.959975 3.347605 7.717560 8.244890 37 H 6.873955 9.084599 4.065372 5.634824 8.089749 38 H 8.036574 10.276359 5.828173 3.489835 9.088398 39 H 6.612155 8.655760 4.887890 3.492759 7.471090 40 H 5.152362 7.215946 2.524639 5.646797 6.236259 41 H 4.136912 4.399887 4.942392 10.693340 4.476177 42 H 7.042234 6.038895 8.286356 14.894356 6.981756 43 H 6.665523 5.967995 7.441363 14.662591 6.889583 44 H 3.260237 3.972123 4.039217 10.879040 4.124442 45 H 2.515558 4.194345 2.734771 9.116737 3.750668 46 H 5.640302 6.899294 3.003184 9.652933 6.634605 47 H 6.653135 7.873718 3.486186 10.574141 7.728598 48 H 6.077428 6.861601 4.185597 11.333120 6.940712 11 12 13 14 15 11 C 0.000000 12 C 2.523597 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761207 2.549908 1.564000 0.000000 15 C 5.837063 3.921432 2.559831 1.535489 0.000000 16 C 5.440849 2.967376 2.521412 1.506383 2.487596 17 C 7.217649 4.773403 4.810873 3.917140 4.684907 18 C 6.661509 4.353963 4.257723 3.669279 4.360458 19 C 10.318088 8.893441 8.893383 8.911169 9.277901 20 C 7.362443 5.317671 5.263323 4.931989 5.495730 21 C 8.331495 6.337379 6.493750 6.138070 6.787767 22 C 9.200983 7.409587 7.556376 7.334693 7.902968 23 C 9.203185 7.604152 7.591251 7.529407 7.943144 24 C 8.334754 6.780065 6.573054 6.590078 6.879379 25 C 7.371494 5.594229 5.324943 5.230494 5.568365 26 C 3.217778 2.512159 1.526222 2.538032 3.004363 27 C 3.596496 3.566546 2.532743 3.629368 3.683177 28 C 4.231227 4.701429 3.806292 4.779430 4.686984 29 C 4.541411 5.063021 4.350545 5.133868 5.128753 30 C 4.241846 4.382744 3.848984 4.427791 4.661894 31 C 3.585116 3.107803 2.563065 3.125042 3.627282 32 H 3.130873 4.459238 5.201468 6.632932 7.612547 33 H 1.080515 2.856858 3.532134 4.814547 5.835180 34 H 4.351439 2.648777 1.924641 2.495969 3.085119 35 H 4.879922 2.752050 2.166741 1.092270 2.154950 36 H 8.142257 5.731533 5.869905 4.953883 5.684878 37 H 8.570738 6.485543 6.781913 6.303517 7.067787 38 H 10.029305 8.262034 8.512857 8.264402 8.883781 39 H 8.587106 7.243815 6.918275 7.065660 7.216577 40 H 6.837611 5.128030 4.621422 4.608463 4.789200 41 H 3.895117 3.805321 2.724306 3.871255 3.833676 42 H 5.365048 6.107499 5.433379 6.185731 6.097037 43 H 4.901185 5.065840 4.698200 5.102185 5.375183 44 H 2.739464 1.090524 2.189892 2.811051 4.229419 45 H 3.310256 1.090396 2.180599 2.759708 4.196304 46 H 6.013975 4.218055 2.779547 2.168797 1.091947 47 H 6.795747 4.716547 3.511109 2.172222 1.092441 48 H 5.800313 4.242889 2.824230 2.173792 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226550 1.365961 0.000000 19 C 7.735583 6.614194 5.702976 0.000000 20 C 3.596480 2.537589 1.474752 4.228311 0.000000 21 C 4.717081 3.035106 2.503617 3.719895 1.400050 22 C 5.973008 4.411847 3.775558 2.453672 2.420810 23 C 6.316787 5.203117 4.267288 1.435697 2.792614 24 C 5.538082 4.939006 3.764651 2.454367 2.420719 25 C 4.155348 3.756386 2.486706 3.720907 1.399619 26 C 3.866602 6.243163 5.750367 10.265609 6.752715 27 C 4.883009 7.242769 6.558782 10.508415 7.369668 28 C 6.138791 8.536361 7.912796 11.845101 8.751346 29 C 6.585594 8.990808 8.553176 12.888467 9.542925 30 C 5.873496 8.211958 7.955597 12.700175 9.081662 31 C 4.526802 6.845976 6.598000 11.456144 7.748371 32 H 6.799625 7.999879 7.096253 8.866439 7.171532 33 H 5.699185 7.612378 7.191528 11.226158 8.044365 34 H 2.462918 4.205614 3.185735 7.077253 3.780461 35 H 2.119921 4.266234 4.328772 9.791506 5.699082 36 H 3.490187 1.079737 2.208317 6.610858 2.939435 37 H 4.822910 2.753818 2.728974 4.585127 2.160761 38 H 6.860109 5.077911 4.649082 2.674429 3.403840 39 H 6.179641 5.875497 4.633400 2.675655 3.403791 40 H 3.777279 4.022341 2.685855 4.594616 2.150443 41 H 4.905377 7.146772 6.288554 9.751925 6.912522 42 H 7.650957 10.058710 9.631160 13.907571 10.615011 43 H 6.516467 8.769526 8.653835 13.590492 9.854895 44 H 3.359462 5.097891 4.953248 9.791500 6.061272 45 H 2.575738 3.926626 3.505855 8.032539 4.421629 46 H 2.772006 4.808306 4.204391 8.591992 5.104583 47 H 2.697874 4.501934 4.416643 9.466611 5.610856 48 H 3.440268 5.717005 5.413287 10.251252 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407919 1.386168 0.000000 26 C 8.008387 9.046017 9.003629 7.910656 6.707507 27 C 8.683887 9.587493 9.346280 8.140990 7.064496 28 C 10.067106 10.971021 10.707390 9.482156 8.429821 29 C 10.820971 11.824552 11.687994 10.518395 9.384644 30 C 10.294410 11.398319 11.424195 10.348677 9.125615 31 C 8.937430 10.065578 10.151232 9.126075 7.870823 32 H 7.926420 8.358570 8.084666 7.338322 6.851610 33 H 9.043240 9.999697 10.059160 9.171707 8.125483 34 H 5.098545 5.984147 5.823914 4.714547 3.533833 35 H 6.793266 8.061609 8.386632 7.535248 6.162738 36 H 2.942352 4.261473 5.271863 5.280234 4.280307 37 H 1.084486 2.133639 3.385884 3.872653 3.401378 38 H 2.147261 1.083897 2.156819 3.407378 3.872603 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245510 9.034214 8.661019 7.403015 6.428299 42 H 11.899096 12.891601 12.727185 11.538027 10.426097 43 H 11.020429 12.176499 12.285904 11.256894 10.001147 44 H 6.998497 8.151144 8.472256 7.719734 6.495233 45 H 5.339976 6.428717 6.725892 6.025086 4.851154 46 H 6.463415 7.450205 7.320507 6.160251 4.928956 47 H 6.816503 7.973361 8.115779 7.142567 5.826622 48 H 7.844927 8.947023 8.939322 7.825670 6.543519 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405875 1.385411 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442839 2.786048 2.381188 1.390394 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384225 32 H 5.572007 5.508270 6.292351 7.062186 7.113054 33 H 3.039464 3.519064 3.894090 3.886052 3.446332 34 H 3.197160 3.608521 4.993064 5.876727 5.635443 35 H 2.757143 4.038888 4.997506 5.053957 4.097883 36 H 7.296658 8.317845 9.606327 10.030232 9.206803 37 H 8.305379 9.121427 10.490015 11.129297 10.478451 38 H 10.017203 10.603404 11.987716 12.811017 12.339068 39 H 8.138906 8.185078 9.473573 10.602793 10.574537 40 H 5.903073 6.145401 7.489184 8.493113 8.325141 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907721 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377846 2.162527 1.083423 44 H 2.748609 3.987490 4.922281 4.980847 4.053188 45 H 3.461192 4.469677 5.690354 6.120479 5.429153 46 H 3.332288 3.678760 4.772470 5.478536 5.250807 47 H 4.011278 4.743875 5.668791 5.992869 5.429096 48 H 2.669413 3.205971 3.958306 4.273978 3.879735 31 32 33 34 35 31 C 0.000000 32 H 6.416111 0.000000 33 H 2.987686 4.161773 0.000000 34 H 4.435531 4.999028 4.917467 0.000000 35 H 2.822252 7.126008 4.727893 3.497604 0.000000 36 H 7.843300 8.811886 8.542856 5.245379 5.211416 37 H 9.099608 8.383372 9.217237 5.628680 6.805504 38 H 10.991846 9.103692 10.832857 7.004706 8.928708 39 H 9.428048 7.388017 9.449298 5.000148 8.073213 40 H 7.128119 6.501662 7.550389 2.758992 5.623690 41 H 3.366856 5.164053 4.095543 3.167664 4.521599 42 H 3.386797 7.823015 4.648195 6.929940 6.061504 43 H 2.135387 7.906665 3.970874 6.557121 4.570414 44 H 2.817161 5.159666 2.705683 3.630501 2.567506 45 H 4.112119 4.598768 3.800792 2.535800 3.068460 46 H 4.260258 7.381386 6.168675 2.655973 3.061226 47 H 4.435390 8.581577 6.759722 3.899536 2.514264 48 H 3.079920 7.835978 5.637752 3.749956 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336697 0.000000 38 H 4.727119 2.458306 0.000000 39 H 6.290721 4.956590 4.301986 0.000000 40 H 4.746268 4.297259 4.956166 2.472958 0.000000 41 H 8.222501 8.794639 10.072423 7.344564 5.464501 42 H 11.094219 12.212392 13.882517 11.581807 9.514927 43 H 9.715148 11.120600 13.085377 11.535298 9.242377 44 H 5.988235 7.000940 8.947580 8.244583 6.076736 45 H 4.832415 5.444024 7.240914 6.600392 4.560021 46 H 5.819321 6.901127 8.477551 6.381362 4.040939 47 H 5.394031 7.007667 8.907817 7.553400 5.155212 48 H 6.714862 8.126429 9.937835 8.087043 5.700791 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469911 5.977628 4.533260 0.000000 45 H 4.538895 7.175560 6.084904 1.772506 0.000000 46 H 3.518038 6.438896 6.085542 4.762001 4.407686 47 H 4.912387 6.912892 6.010014 4.911744 4.850878 48 H 3.563345 5.175672 4.578542 4.426074 4.754453 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729796 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5383910132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4959375780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000038 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3521 3342. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3108 1485. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000618 0.000001295 0.000000779 2 9 0.000000442 0.000001897 0.000000977 3 9 -0.000000391 0.000000040 -0.000000718 4 8 0.000000896 0.000000700 -0.000000872 5 7 -0.000000240 -0.000000556 -0.000000275 6 7 0.000002535 -0.000002500 -0.000000423 7 7 0.000001385 -0.000000673 0.000000520 8 7 0.000000140 -0.000000399 -0.000000076 9 7 -0.000000393 -0.000002694 -0.000002216 10 6 0.000001776 -0.000000625 -0.000000388 11 6 0.000001244 -0.000000885 0.000000238 12 6 0.000001294 0.000001519 0.000000323 13 6 -0.000002211 0.000000622 0.000000550 14 6 -0.000000292 0.000000580 -0.000000319 15 6 -0.000001774 0.000001355 0.000000374 16 6 -0.000000771 0.000001014 -0.000000732 17 6 -0.000001091 0.000000673 0.000000741 18 6 0.000001407 0.000000232 0.000000430 19 6 0.000000947 -0.000003282 0.000000170 20 6 -0.000000503 -0.000000575 0.000000699 21 6 0.000000366 -0.000000304 -0.000001215 22 6 0.000000425 -0.000001529 -0.000000390 23 6 -0.000000991 -0.000000832 -0.000001788 24 6 -0.000000871 -0.000001518 -0.000001819 25 6 -0.000000755 -0.000001352 -0.000000465 26 6 0.000000414 0.000000754 -0.000000589 27 6 -0.000000476 0.000000766 -0.000000830 28 6 -0.000002194 0.000000603 0.000001336 29 6 -0.000000452 0.000000706 0.000000504 30 6 0.000000544 0.000001352 -0.000000134 31 6 -0.000000246 0.000001145 0.000002065 32 1 0.000001440 -0.000001737 -0.000000206 33 1 0.000001700 -0.000000296 0.000000594 34 1 -0.000001055 -0.000001010 0.000000915 35 1 0.000000383 0.000001570 0.000000742 36 1 0.000000152 0.000000706 0.000000873 37 1 0.000000550 -0.000000321 -0.000000120 38 1 0.000000755 -0.000001590 -0.000000707 39 1 -0.000000638 -0.000001842 -0.000001331 40 1 -0.000000754 -0.000000670 -0.000000909 41 1 -0.000000535 -0.000000183 -0.000000198 42 1 -0.000000548 0.000001294 0.000000530 43 1 -0.000000021 0.000001905 0.000001148 44 1 0.000000628 0.000000599 0.000000580 45 1 0.000000982 0.000000145 0.000000835 46 1 -0.000001377 0.000000649 -0.000000133 47 1 -0.000001233 0.000001738 0.000000313 48 1 -0.000001210 0.000001518 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001069 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 0.000002557 RMS 0.000000417 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= 2.91D-10 DEPred=-4.13D-12 R=-7.05D+01 Trust test=-7.05D+01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00070 0.00301 0.00346 0.00480 Eigenvalues --- 0.00781 0.00840 0.00886 0.01152 0.01249 Eigenvalues --- 0.01496 0.01627 0.01673 0.01820 0.01896 Eigenvalues --- 0.01981 0.02036 0.02059 0.02087 0.02159 Eigenvalues --- 0.02178 0.02192 0.02209 0.02254 0.02310 Eigenvalues --- 0.02395 0.02483 0.02563 0.02624 0.02775 Eigenvalues --- 0.03108 0.03133 0.03565 0.04087 0.04274 Eigenvalues --- 0.04515 0.04749 0.04943 0.05327 0.05452 Eigenvalues --- 0.05587 0.05813 0.06162 0.06418 0.06723 Eigenvalues --- 0.06865 0.07856 0.08418 0.09109 0.10681 Eigenvalues --- 0.11269 0.12119 0.12611 0.13091 0.13893 Eigenvalues --- 0.14140 0.14590 0.14836 0.15142 0.15252 Eigenvalues --- 0.15623 0.15736 0.15846 0.15966 0.16451 Eigenvalues --- 0.16699 0.17359 0.18199 0.18695 0.19246 Eigenvalues --- 0.20360 0.21074 0.21224 0.21466 0.21991 Eigenvalues --- 0.22165 0.22663 0.22872 0.23494 0.23799 Eigenvalues --- 0.24071 0.24546 0.25034 0.25741 0.27150 Eigenvalues --- 0.27524 0.28296 0.28952 0.30016 0.30039 Eigenvalues --- 0.31195 0.32242 0.32913 0.33363 0.33578 Eigenvalues --- 0.34002 0.34146 0.34663 0.34741 0.35025 Eigenvalues --- 0.35295 0.35397 0.35454 0.35616 0.35679 Eigenvalues --- 0.35751 0.35851 0.36185 0.36424 0.36707 Eigenvalues --- 0.37299 0.37717 0.38246 0.38561 0.39097 Eigenvalues --- 0.40689 0.41053 0.41966 0.42884 0.44296 Eigenvalues --- 0.44640 0.45549 0.45767 0.46716 0.47279 Eigenvalues --- 0.47909 0.48212 0.48420 0.49135 0.50174 Eigenvalues --- 0.50744 0.51532 0.51901 0.53796 0.56660 Eigenvalues --- 0.59907 0.65785 1.20035 Eigenvalue 1 is 8.19D-12 Eigenvector: D16 D14 D15 D75 D19 1 -0.27325 -0.24128 -0.23340 -0.20859 -0.20404 D55 D76 D17 D61 D18 1 -0.17641 -0.17517 -0.17207 -0.16706 -0.16419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-9.30624023D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01034 0.41677 0.55915 -0.00243 0.01617 Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00000 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 -0.00001 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91552 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90777 0.00000 -0.00001 0.00000 -0.00001 1.90776 A26 1.92731 0.00000 0.00001 0.00000 0.00001 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 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Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.598095D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926217 6.673684 2 9 0 -2.014829 10.809375 2.836368 3 9 0 2.403545 9.481222 -0.007318 4 8 0 1.073325 8.394736 4.462046 5 7 0 1.118734 11.163827 5.087793 6 7 0 2.143247 10.900667 5.930129 7 7 0 2.713898 12.533216 4.472620 8 7 0 -0.509837 7.358280 6.485080 9 7 0 3.787391 4.284635 11.983391 10 6 0 3.070932 11.746351 5.522141 11 6 0 1.479636 12.132298 4.227392 12 6 0 -0.105589 10.394856 5.142204 13 6 0 -0.065293 9.168644 4.189081 14 6 0 -1.364274 8.316388 4.369068 15 6 0 -1.369612 7.100456 3.431410 16 6 0 -1.497270 7.857334 5.797625 17 6 0 -2.208360 7.236612 8.038621 18 6 0 -0.889753 7.008702 7.764420 19 6 0 2.997204 4.747620 11.271988 20 6 0 0.110847 6.432129 8.681621 21 6 0 -0.107483 6.402881 10.064231 22 6 0 0.833224 5.848452 10.917199 23 6 0 2.017876 5.319987 10.391904 24 6 0 2.251845 5.352239 9.013048 25 6 0 1.301852 5.905473 8.168712 26 6 0 0.057830 9.654019 2.747344 27 6 0 1.183257 9.331007 1.991459 28 6 0 1.306131 9.807518 0.696392 29 6 0 0.343031 10.607147 0.103592 30 6 0 -0.785388 10.935828 0.846447 31 6 0 -0.906448 10.458293 2.140041 32 1 0 4.037460 11.801971 6.002435 33 1 0 0.820424 12.508988 3.458591 34 1 0 0.916333 7.957449 5.317647 35 1 0 -2.220435 8.952052 4.132482 36 1 0 -2.756608 7.023032 8.943961 37 1 0 -1.010530 6.831382 10.484948 38 1 0 0.658944 5.831170 11.986853 39 1 0 3.171057 4.943617 8.609189 40 1 0 1.477150 5.927210 7.099636 41 1 0 1.959023 8.713480 2.423632 42 1 0 0.474321 10.962681 -0.911100 43 1 0 -1.570785 11.558117 0.434485 44 1 0 -0.944899 11.045771 4.894994 45 1 0 -0.214860 10.059241 6.173896 46 1 0 -0.487704 6.482564 3.612504 47 1 0 -2.263828 6.495550 3.598422 48 1 0 -1.361997 7.422326 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727356 5.419646 0.000000 4 O 4.651718 4.243819 4.788022 0.000000 5 N 5.467731 3.874760 5.517432 2.839276 0.000000 6 N 5.980966 5.183559 6.110307 3.095108 1.352187 7 N 7.656858 5.292429 5.429625 4.451810 2.190482 8 N 2.553376 5.242915 7.426029 2.770074 4.368850 9 N 9.349627 12.645395 13.141409 8.990535 10.099223 10 C 7.258083 5.827200 6.012581 4.043212 2.083043 11 C 6.608467 3.987023 5.080805 3.766898 1.344796 12 C 4.095305 3.022234 5.800694 2.419283 1.446805 13 C 4.035225 2.884877 4.878794 1.403530 2.488043 14 C 2.848383 2.997895 5.891184 2.440629 3.845752 15 C 3.718423 3.811359 5.632904 2.950476 5.044448 16 C 1.733991 4.213247 7.179883 2.946274 4.275539 17 C 1.718385 6.313915 9.541754 4.990250 5.932956 18 C 2.539957 6.324287 8.795401 4.084169 5.335112 19 C 8.192654 11.533648 12.246720 7.961035 9.107175 20 C 3.986522 7.605640 9.489525 4.752157 6.026641 21 C 4.705034 8.677394 10.826705 6.061870 6.995367 22 C 6.079275 9.900605 11.619294 6.943357 7.894093 23 C 6.761464 10.172621 11.207517 6.746071 7.943080 24 C 6.292606 9.280960 9.921619 5.599761 7.103952 25 C 4.975589 7.967591 8.991505 4.470797 6.097203 26 C 5.263410 2.374592 3.622209 2.357377 2.980393 27 C 6.428859 3.623147 2.346651 2.644332 3.598705 28 C 7.598820 4.075781 1.343872 4.028686 4.599902 29 C 7.840699 3.615033 2.350686 4.942086 5.074826 30 C 6.919827 2.342499 3.607504 4.794217 4.654748 31 C 5.596002 1.355226 4.064711 3.683677 3.645323 32 H 8.055227 6.902132 6.646254 4.771598 3.124541 33 H 6.773028 3.363704 4.866843 4.242400 2.133717 34 H 4.137102 4.783506 5.734887 0.973611 3.220972 35 H 2.847016 2.274167 6.228896 3.356794 4.117598 36 H 2.454659 7.224217 10.620511 6.052893 6.858170 37 H 4.432944 8.679505 11.347475 6.562154 7.241072 38 H 6.778575 10.754672 12.658066 7.960295 8.731877 39 H 7.115232 9.727589 9.768476 5.788739 7.436618 40 H 4.914429 7.362398 7.999875 3.634369 5.621222 41 H 6.572388 4.511610 2.587768 2.245260 3.715918 42 H 8.874971 4.501432 2.594889 5.985303 6.036758 43 H 7.357882 2.554767 4.505993 5.763640 5.389086 44 H 4.133566 2.332075 6.139426 3.359860 2.075979 45 H 3.537317 3.865447 6.737770 2.713010 2.044065 46 H 4.210336 4.653578 5.518548 2.610542 5.164431 47 H 3.469066 4.387689 6.610595 3.935650 5.954223 48 H 4.613154 3.478454 4.914696 3.343573 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460418 6.420469 0.000000 9 N 9.116857 11.207281 7.625279 0.000000 10 C 1.319937 1.359456 5.744939 9.896377 0.000000 11 C 2.203772 1.320711 5.643262 11.272403 2.087475 12 C 2.435967 3.601449 3.344776 9.964534 3.472921 13 C 3.302847 4.373173 2.957474 9.972362 4.272883 14 C 4.627971 5.867184 2.474983 10.038555 5.724096 15 C 5.746771 6.875613 3.182859 10.375929 6.758249 16 C 4.746872 6.430664 1.302565 8.885693 6.005732 17 C 6.066920 8.062196 2.305054 7.760439 7.385211 18 C 5.264134 7.371737 1.379584 6.862648 6.569640 19 C 8.192966 10.340559 6.483006 1.159674 9.058058 20 C 5.627539 7.855878 2.463289 5.387986 6.854588 21 C 6.510505 8.763978 3.726258 4.831168 7.699713 22 C 7.218858 9.473943 4.871044 3.508475 8.300555 23 C 7.146128 9.356978 5.080083 2.595374 8.131524 24 C 6.348326 8.508549 4.247554 3.510073 7.330895 25 C 5.538155 7.718934 2.868358 4.832887 6.652055 26 C 4.004150 4.280310 4.423046 11.315674 4.599580 27 C 4.347244 4.330492 5.191422 11.492872 4.675780 28 C 5.411815 4.865299 6.542586 12.808405 5.491944 29 C 6.105363 5.330962 7.211513 13.891270 6.172511 30 C 5.867023 5.286377 6.683484 13.754279 6.114757 31 C 4.884783 4.780496 5.352265 12.531469 5.377476 32 H 2.098957 2.151015 6.376304 9.609616 1.080719 33 H 3.231882 2.148043 6.120378 12.211270 3.147164 34 H 3.246996 4.988281 1.938005 8.134167 4.363472 35 H 5.105913 6.106396 3.316771 10.932315 6.143111 36 H 6.937421 8.959992 3.347606 7.717570 8.244927 37 H 6.873992 9.084622 4.065373 5.634829 8.089790 38 H 8.036595 10.276378 5.828175 3.489837 9.088430 39 H 6.612126 8.655762 4.887885 3.492758 7.471084 40 H 5.152350 7.215960 2.524630 5.646798 6.236268 41 H 4.136816 4.399838 4.942388 10.693297 4.476093 42 H 7.042129 6.038769 8.286360 14.894316 6.981627 43 H 6.665462 5.967903 7.441368 14.662565 6.889500 44 H 3.260246 3.972114 4.039214 10.879012 4.124442 45 H 2.515569 4.194343 2.734783 9.116706 3.750673 46 H 5.640294 6.899307 3.003176 9.652931 6.634610 47 H 6.653137 7.873716 3.486199 10.574172 7.728601 48 H 6.077395 6.861575 4.185593 11.333115 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553596 0.000000 14 C 4.761204 2.549913 1.563998 0.000000 15 C 5.837057 3.921433 2.559827 1.535487 0.000000 16 C 5.440856 2.967384 2.521409 1.506383 2.487596 17 C 7.217654 4.773403 4.810867 3.917144 4.684915 18 C 6.661517 4.353960 4.257715 3.669282 4.360466 19 C 10.318082 8.893416 8.893364 8.911167 9.277908 20 C 7.362450 5.317661 5.263312 4.931990 5.495738 21 C 8.331498 6.337367 6.493737 6.138071 6.787776 22 C 9.200983 7.409570 7.556360 7.334693 7.902976 23 C 9.203179 7.604127 7.591230 7.529403 7.943150 24 C 8.334748 6.780039 6.573032 6.590072 6.879383 25 C 7.371496 5.594211 5.324926 5.230490 5.568369 26 C 3.217754 2.512150 1.526222 2.538036 3.004367 27 C 3.596452 3.566524 2.532742 3.629380 3.683200 28 C 4.231154 4.701401 3.806290 4.779445 4.687016 29 C 4.541330 5.062997 4.350544 5.133883 5.128782 30 C 4.241775 4.382728 3.848983 4.427803 4.661912 31 C 3.585070 3.107793 2.563064 3.125048 3.627288 32 H 3.130872 4.459241 5.201466 6.632941 7.612545 33 H 1.080514 2.856853 3.532139 4.814538 5.835171 34 H 4.351475 2.648784 1.924642 2.495958 3.085105 35 H 4.879907 2.752052 2.166737 1.092269 2.154949 36 H 8.142259 5.731531 5.869899 4.953887 5.684889 37 H 8.570743 6.485536 6.781903 6.303520 7.067796 38 H 10.029307 8.262019 8.512844 8.264404 8.883791 39 H 8.587095 7.243784 6.918250 7.065652 7.216581 40 H 6.837610 5.128008 4.621403 4.608456 4.789201 41 H 3.895084 3.805297 2.724306 3.871267 3.833703 42 H 5.364957 6.107472 5.433378 6.185749 6.097071 43 H 4.901111 5.065826 4.698199 5.102196 5.375200 44 H 2.739452 1.090525 2.189892 2.811051 4.229418 45 H 3.310250 1.090397 2.180601 2.759727 4.196318 46 H 6.013984 4.218058 2.779550 2.168796 1.091947 47 H 6.795738 4.716550 3.511107 2.172221 1.092441 48 H 5.800289 4.242882 2.824219 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035109 2.503617 3.719899 1.400048 22 C 5.973010 4.411851 3.775558 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243163 5.750363 10.265585 6.752705 27 C 4.883016 7.242771 6.558778 10.508381 7.369656 28 C 6.138799 8.536366 7.912794 11.845064 8.751334 29 C 6.585604 8.990817 8.553178 12.888435 9.542917 30 C 5.873505 8.211968 7.955600 12.700150 9.081657 31 C 4.526806 6.845980 6.597999 11.456122 7.748364 32 H 6.799658 7.999926 7.096298 8.866464 7.171578 33 H 5.699182 7.612369 7.191525 11.226148 8.044362 34 H 2.462901 4.205593 3.185713 7.077231 3.780440 35 H 2.119923 4.266239 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208318 6.610868 2.939437 37 H 4.822913 2.753820 2.728974 4.585131 2.160759 38 H 6.860113 5.077917 4.649084 2.674430 3.403840 39 H 6.179638 5.875500 4.633399 2.675656 3.403792 40 H 3.777273 4.022340 2.685851 4.594618 2.150443 41 H 4.905382 7.146770 6.288547 9.751886 6.912506 42 H 7.650970 10.058722 9.631164 13.907536 10.615004 43 H 6.516477 8.769538 8.653840 13.590470 9.854892 44 H 3.359462 5.097884 4.953239 9.791472 6.061257 45 H 2.575762 3.926637 3.505858 8.032510 4.421619 46 H 2.771998 4.808301 4.204388 8.591991 5.104582 47 H 2.697881 4.501957 4.416667 9.466643 5.610884 48 H 3.440267 5.717015 5.413292 10.251248 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386168 0.000000 26 C 8.008375 9.046000 9.003606 7.910630 6.707490 27 C 8.683870 9.587469 9.346249 8.140959 7.064475 28 C 10.067089 10.970996 10.707356 9.482124 8.429801 29 C 10.820959 11.824532 11.687965 10.518367 9.384627 30 C 10.294402 11.398304 11.424172 10.348653 9.125601 31 C 8.937421 10.065564 10.151212 9.126053 7.870808 32 H 7.926469 8.358614 8.084694 7.338342 6.851642 33 H 9.043232 9.999687 10.059149 9.171698 8.125480 34 H 5.098524 5.984125 5.823890 4.714521 3.533808 35 H 6.793268 8.061609 8.386628 7.535242 6.162734 36 H 2.942356 4.261479 5.271869 5.280240 4.280309 37 H 1.084486 2.133640 3.385884 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147817 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245488 9.034185 8.660983 7.402979 6.428275 42 H 11.899083 12.891579 12.727155 11.537998 10.426080 43 H 11.020423 12.176487 12.285884 11.256873 10.001135 44 H 6.998479 8.151122 8.472229 7.719706 6.495212 45 H 5.339964 6.428697 6.725863 6.025055 4.851133 46 H 6.463413 7.450202 7.320505 6.160247 4.928953 47 H 6.816532 7.973391 8.115808 7.142594 5.826647 48 H 7.844930 8.947023 8.939318 7.825662 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571963 5.508182 6.292225 7.062065 7.112965 33 H 3.039453 3.519046 3.894046 3.885990 3.446267 34 H 3.197161 3.608523 4.993065 5.876729 5.635443 35 H 2.757146 4.038899 4.997520 5.053974 4.097896 36 H 7.296658 8.317847 9.606332 10.030242 9.206813 37 H 8.305371 9.121414 10.490002 11.129289 10.478447 38 H 10.017188 10.603381 11.987690 12.810997 12.339055 39 H 8.138876 8.185042 9.473535 10.602759 10.574508 40 H 5.903052 6.145379 7.489164 8.493095 8.325125 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987478 4.922263 4.980832 4.053180 45 H 3.461188 4.469657 5.690328 6.120460 5.429145 46 H 3.332301 3.678794 4.772512 5.478573 5.250832 47 H 4.011279 4.743896 5.668821 5.992895 5.429109 48 H 2.669408 3.205987 3.958335 4.274008 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416057 0.000000 33 H 2.987643 4.161771 0.000000 34 H 4.435530 4.999072 4.917499 0.000000 35 H 2.822259 7.126009 4.727869 3.497594 0.000000 36 H 7.843304 8.811935 8.542842 5.245358 5.211422 37 H 9.099603 8.383428 9.217228 5.628661 6.805507 38 H 10.991834 9.103741 10.832848 7.004686 8.928710 39 H 9.428021 7.388021 9.449285 5.000122 8.073205 40 H 7.128102 6.501681 7.550385 2.758962 5.623683 41 H 3.366856 5.163963 4.095538 3.167666 4.521609 42 H 3.386797 7.822873 4.648123 6.929942 6.061523 43 H 2.135387 7.906576 3.970800 6.557121 4.570428 44 H 2.817158 5.159667 2.705665 3.630503 2.567504 45 H 4.112119 4.598775 3.800784 2.535801 3.068480 46 H 4.260271 7.381393 6.168685 2.655959 3.061226 47 H 4.435390 8.581586 6.759705 3.899527 2.514261 48 H 3.079924 7.835948 5.637730 3.749935 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727127 2.458310 0.000000 39 H 6.290728 4.956591 4.301985 0.000000 40 H 4.746270 4.297257 4.956166 2.472959 0.000000 41 H 8.222498 8.794621 10.072394 7.344523 5.464478 42 H 11.094231 12.212384 13.882496 11.581772 9.514911 43 H 9.715161 11.120599 13.085367 11.535271 9.242363 44 H 5.988226 7.000926 8.947561 8.244551 6.076713 45 H 4.832423 5.444018 7.240897 6.600356 4.559997 46 H 5.819318 6.901124 8.477549 6.381360 4.040936 47 H 5.394057 7.007695 8.907849 7.553428 5.155233 48 H 6.714875 8.126434 9.937838 8.087032 5.700782 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469897 5.977610 4.533253 0.000000 45 H 4.538868 7.175538 6.084899 1.772509 0.000000 46 H 3.518078 6.438939 6.085565 4.762003 4.407696 47 H 4.912415 6.912924 6.010025 4.911741 4.850900 48 H 3.563361 5.175708 4.578562 4.426070 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411993384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987457476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000035 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000237 0.000001291 0.000000950 2 9 0.000000229 0.000001541 0.000001139 3 9 -0.000001262 0.000000097 -0.000000280 4 8 -0.000000398 -0.000000052 -0.000000830 5 7 0.000001126 -0.000000738 0.000000672 6 7 0.000001127 -0.000000572 -0.000000050 7 7 0.000001961 -0.000000715 0.000000045 8 7 -0.000000310 0.000000533 -0.000000023 9 7 -0.000000157 -0.000002889 -0.000001847 10 6 0.000001266 -0.000001443 0.000000125 11 6 0.000001366 -0.000000320 0.000000010 12 6 0.000000991 0.000000933 0.000000704 13 6 0.000000265 0.000000246 0.000000627 14 6 -0.000000443 0.000000894 0.000000116 15 6 -0.000001149 0.000000769 0.000000107 16 6 0.000000266 0.000000597 0.000000796 17 6 0.000000107 0.000000942 0.000000387 18 6 -0.000000126 -0.000000027 -0.000000457 19 6 -0.000000797 -0.000002035 -0.000001535 20 6 -0.000000111 -0.000000331 -0.000000606 21 6 0.000000257 -0.000000792 -0.000000108 22 6 0.000000807 -0.000001483 -0.000000514 23 6 0.000000164 -0.000002004 -0.000001182 24 6 -0.000000751 -0.000001628 -0.000000826 25 6 -0.000000094 -0.000000916 -0.000000699 26 6 0.000000133 0.000000828 0.000000190 27 6 -0.000000815 0.000000422 -0.000000104 28 6 -0.000000582 0.000000331 -0.000000295 29 6 -0.000000568 0.000000903 0.000000629 30 6 -0.000000058 0.000001468 0.000000531 31 6 0.000000073 0.000001281 0.000000836 32 1 0.000001592 -0.000001924 -0.000000432 33 1 0.000001280 0.000000120 0.000000458 34 1 -0.000000439 -0.000000236 -0.000000053 35 1 -0.000000096 0.000001500 0.000000762 36 1 0.000000092 0.000000715 0.000000629 37 1 0.000000553 -0.000000324 0.000000045 38 1 0.000000494 -0.000001429 -0.000000759 39 1 -0.000000992 -0.000001895 -0.000001425 40 1 -0.000000879 -0.000000884 -0.000000765 41 1 -0.000000678 -0.000000251 -0.000000332 42 1 -0.000000563 0.000001079 0.000000392 43 1 0.000000032 0.000001807 0.000001122 44 1 0.000001060 0.000000609 0.000000891 45 1 0.000000748 0.000000039 0.000000443 46 1 -0.000001606 0.000000824 -0.000000235 47 1 -0.000001487 0.000001628 0.000000362 48 1 -0.000001390 0.000001492 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 RMS 0.000000914 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 0.000000615 RMS 0.000000169 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= -1.73D-10 DEPred=-1.60D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00007 0.00143 0.00282 0.00354 Eigenvalues --- 0.00481 0.00607 0.00756 0.00932 0.01300 Eigenvalues --- 0.01458 0.01631 0.01787 0.01815 0.01837 Eigenvalues --- 0.01925 0.02004 0.02085 0.02117 0.02153 Eigenvalues --- 0.02177 0.02197 0.02231 0.02254 0.02323 Eigenvalues --- 0.02329 0.02448 0.02600 0.02804 0.02901 Eigenvalues --- 0.03170 0.03267 0.03596 0.04329 0.04508 Eigenvalues --- 0.04688 0.04850 0.05155 0.05430 0.05472 Eigenvalues --- 0.05551 0.05935 0.06081 0.06703 0.06856 Eigenvalues --- 0.07790 0.08406 0.08805 0.09058 0.09777 Eigenvalues --- 0.11006 0.11657 0.13199 0.13644 0.13958 Eigenvalues --- 0.14255 0.14531 0.14777 0.15272 0.15596 Eigenvalues --- 0.15671 0.15794 0.15870 0.15971 0.16521 Eigenvalues --- 0.17318 0.17507 0.18032 0.19133 0.20158 Eigenvalues --- 0.20932 0.21148 0.21803 0.22178 0.22336 Eigenvalues --- 0.22833 0.22923 0.23328 0.23474 0.24327 Eigenvalues --- 0.24575 0.25154 0.25688 0.26184 0.26728 Eigenvalues --- 0.27686 0.28427 0.29357 0.29825 0.30037 Eigenvalues --- 0.31718 0.32052 0.32707 0.33296 0.33587 Eigenvalues --- 0.33939 0.34145 0.34337 0.34645 0.35031 Eigenvalues --- 0.35361 0.35371 0.35487 0.35627 0.35715 Eigenvalues --- 0.35724 0.36041 0.36364 0.36501 0.36783 Eigenvalues --- 0.37266 0.37483 0.37853 0.38409 0.39165 Eigenvalues --- 0.39973 0.41629 0.42446 0.43389 0.43861 Eigenvalues --- 0.44654 0.45709 0.46303 0.47102 0.47505 Eigenvalues --- 0.48123 0.48690 0.49531 0.49884 0.50423 Eigenvalues --- 0.51773 0.52155 0.54074 0.54648 0.59132 Eigenvalues --- 0.60385 0.69550 1.20706 Eigenvalue 1 is 5.20D-12 Eigenvector: D75 D36 D30 D76 D37 1 -0.25520 0.24553 0.23224 -0.22777 0.22052 D31 D33 D38 D32 D34 1 0.20722 0.20382 0.19647 0.18318 0.17880 Eigenvalue 2 is 7.25D-05 Eigenvector: D15 D16 D14 D18 D75 1 -0.28184 -0.25847 -0.25535 -0.22984 -0.21690 D76 D19 D17 D72 A84 1 -0.20771 -0.20647 -0.20335 0.17229 -0.15464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-1.92955574D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17347 0.07791 0.25598 0.50963 -0.01698 Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83985 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73407 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04227 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 -0.00002 -0.00002 2.93585 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 0.00000 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 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-0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.803767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992099 7.926188 6.673675 2 9 0 -2.014835 10.809393 2.836388 3 9 0 2.403507 9.481231 -0.007340 4 8 0 1.073334 8.394772 4.462060 5 7 0 1.118741 11.163833 5.087780 6 7 0 2.143219 10.900709 5.930175 7 7 0 2.713942 12.533167 4.472593 8 7 0 -0.509832 7.358301 6.485087 9 7 0 3.787323 4.284536 11.983406 10 6 0 3.070930 11.746362 5.522173 11 6 0 1.479685 12.132254 4.227346 12 6 0 -0.105594 10.394874 5.142189 13 6 0 -0.065296 9.168663 4.189082 14 6 0 -1.364268 8.316397 4.369074 15 6 0 -1.369559 7.100456 3.431426 16 6 0 -1.497272 7.857341 5.797627 17 6 0 -2.208363 7.236584 8.038613 18 6 0 -0.889749 7.008708 7.764425 19 6 0 2.997185 4.747569 11.271982 20 6 0 0.110852 6.432138 8.681624 21 6 0 -0.107479 6.402902 10.064234 22 6 0 0.833217 5.848461 10.917202 23 6 0 2.017864 5.319976 10.391906 24 6 0 2.251840 5.352228 9.013047 25 6 0 1.301853 5.905475 8.168712 26 6 0 0.057816 9.654029 2.747343 27 6 0 1.183242 9.331022 1.991452 28 6 0 1.306099 9.807529 0.696381 29 6 0 0.342985 10.607144 0.103581 30 6 0 -0.785425 10.935825 0.846450 31 6 0 -0.906467 10.458301 2.140047 32 1 0 4.037437 11.802014 6.002511 33 1 0 0.820510 12.508911 3.458500 34 1 0 0.916341 7.957469 5.317650 35 1 0 -2.220443 8.952038 4.132473 36 1 0 -2.756602 7.022997 8.943955 37 1 0 -1.010518 6.831424 10.484948 38 1 0 0.658944 5.831190 11.986860 39 1 0 3.171050 4.943595 8.609191 40 1 0 1.477159 5.927224 7.099637 41 1 0 1.959015 8.713503 2.423621 42 1 0 0.474256 10.962666 -0.911118 43 1 0 -1.570831 11.558107 0.434492 44 1 0 -0.944896 11.045800 4.894973 45 1 0 -0.214864 10.059280 6.173887 46 1 0 -0.487626 6.482604 3.612542 47 1 0 -2.263750 6.495512 3.598435 48 1 0 -1.361940 7.422303 2.387661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727353 5.419645 0.000000 4 O 4.651727 4.243818 4.788036 0.000000 5 N 5.467761 3.874751 5.517429 2.839241 0.000000 6 N 5.980975 5.183558 6.110381 3.095115 1.352190 7 N 7.656887 5.292438 5.429594 4.451744 2.190479 8 N 2.553372 5.242907 7.426034 2.770077 4.368843 9 N 9.349623 12.645424 13.141483 8.990574 10.099293 10 C 7.258099 5.827208 6.012635 4.043190 2.083045 11 C 6.608507 3.987028 5.080742 3.766827 1.344792 12 C 4.095335 3.022209 5.800688 2.419268 1.446809 13 C 4.035235 2.884871 4.878796 1.403532 2.488033 14 C 2.848383 2.997898 5.891177 2.440633 3.845746 15 C 3.718420 3.811386 5.632871 2.950455 5.044421 16 C 1.733987 4.213244 7.179884 2.946283 4.275546 17 C 1.718387 6.313918 9.541758 4.990257 5.932985 18 C 2.539957 6.324285 8.795410 4.084175 5.335122 19 C 8.192653 11.533660 12.246759 7.961051 9.107214 20 C 3.986522 7.605636 9.489538 4.752160 6.026649 21 C 4.705032 8.677381 10.826715 6.061866 6.995368 22 C 6.079270 9.900597 11.619314 6.943358 7.894103 23 C 6.761458 10.172621 11.207546 6.746079 7.943101 24 C 6.292601 9.280964 9.921646 5.599771 7.103970 25 C 4.975584 7.967591 8.991523 4.470804 6.097213 26 C 5.263411 2.374590 3.622210 2.357384 2.980389 27 C 6.428860 3.623146 2.346653 2.644343 3.598695 28 C 7.598816 4.075777 1.343875 4.028697 4.599897 29 C 7.840692 3.615032 2.350688 4.942099 5.074835 30 C 6.919818 2.342496 3.607505 4.794223 4.654753 31 C 5.596002 1.355225 4.064710 3.683681 3.645323 32 H 8.055238 6.902146 6.646357 4.771603 3.124547 33 H 6.773085 3.363713 4.866701 4.242310 2.133713 34 H 4.137112 4.783506 5.734896 0.973609 3.220959 35 H 2.847021 2.274177 6.228885 3.356805 4.117620 36 H 2.454666 7.224222 10.620514 6.052896 6.858199 37 H 4.432942 8.679480 11.347474 6.562140 7.241059 38 H 6.778574 10.754662 12.658085 7.960294 8.731884 39 H 7.115230 9.727603 9.768514 5.788759 7.436644 40 H 4.914425 7.362397 7.999887 3.634374 5.621219 41 H 6.572394 4.511609 2.587769 2.245274 3.715902 42 H 8.874959 4.501429 2.594895 5.985317 6.036772 43 H 7.357869 2.554763 4.505996 5.763644 5.389094 44 H 4.133618 2.332044 6.139410 3.359853 2.075983 45 H 3.537358 3.865419 6.737772 2.713004 2.044057 46 H 4.210328 4.653589 5.518510 2.610490 5.164363 47 H 3.469068 4.387738 6.610553 3.935628 5.954210 48 H 4.613159 3.478506 4.914652 3.343559 5.238651 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460410 6.420443 0.000000 9 N 9.116931 11.207336 7.625293 0.000000 10 C 1.319940 1.359456 5.744923 9.896444 0.000000 11 C 2.203771 1.320708 5.643243 11.272459 2.087474 12 C 2.435970 3.601450 3.344781 9.964602 3.472925 13 C 3.302866 4.373149 2.957475 9.972405 4.272889 14 C 4.627976 5.867168 2.474978 10.038568 5.724096 15 C 5.746762 6.875562 3.182838 10.375895 6.758225 16 C 4.746875 6.430660 1.302566 8.885704 6.005732 17 C 6.066925 8.062219 2.305052 7.760427 7.385221 18 C 5.264128 7.371730 1.379586 6.862646 6.569630 19 C 8.193002 10.340573 6.483013 1.159673 9.058082 20 C 5.627532 7.855863 2.463292 5.387986 6.854573 21 C 6.510480 8.763961 3.726254 4.831167 7.699686 22 C 7.218847 9.473933 4.871042 3.508474 8.300538 23 C 7.146142 9.356972 5.080084 2.595379 8.131525 24 C 6.348349 8.508534 4.247558 3.510086 7.330898 25 C 5.538168 7.718911 2.868362 4.832898 6.652049 26 C 4.004189 4.280295 4.423044 11.315721 4.599607 27 C 4.347299 4.330455 5.191424 11.492929 4.675812 28 C 5.411877 4.865276 6.542587 12.808469 5.491991 29 C 6.105426 5.330973 7.211512 13.891331 6.172571 30 C 5.867065 5.286397 6.683477 13.754326 6.114804 31 C 4.884811 4.780503 5.352260 12.531510 5.377505 32 H 2.098963 2.151016 6.376293 9.609690 1.080721 33 H 3.231880 2.148036 6.120361 12.211320 3.147160 34 H 3.247010 4.988236 1.938010 8.134204 4.363460 35 H 5.105937 6.106416 3.316772 10.932336 6.143137 36 H 6.937417 8.960017 3.347601 7.717538 8.244931 37 H 6.873943 9.084596 4.065363 5.634829 8.089745 38 H 8.036574 10.276367 5.828174 3.489829 9.088405 39 H 6.612168 8.655749 4.887895 3.492775 7.471100 40 H 5.152361 7.215918 2.524636 5.646812 6.236253 41 H 4.136874 4.399777 4.942397 10.693360 4.476116 42 H 7.042199 6.038793 8.286358 14.894381 6.981699 43 H 6.665498 5.967938 7.441356 14.662607 6.889548 44 H 3.260238 3.972123 4.039231 10.879084 4.124442 45 H 2.515542 4.194332 2.734801 9.116780 3.750656 46 H 5.640249 6.899205 3.003141 9.652878 6.634542 47 H 6.653131 7.873681 3.486172 10.574102 7.728583 48 H 6.077405 6.861537 4.185581 11.333085 6.940676 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342350 1.553587 0.000000 14 C 4.761188 2.549908 1.563995 0.000000 15 C 5.837008 3.921416 2.559809 1.535488 0.000000 16 C 5.440857 2.967396 2.521415 1.506382 2.487587 17 C 7.217688 4.773437 4.810878 3.917143 4.684901 18 C 6.661521 4.353980 4.257723 3.669282 4.360449 19 C 10.318104 8.893461 8.893387 8.911169 9.277869 20 C 7.362447 5.317681 5.263320 4.931988 5.495712 21 C 8.331496 6.337379 6.493737 6.138064 6.787752 22 C 9.200986 7.409590 7.556366 7.334687 7.902946 23 C 9.203183 7.604157 7.591243 7.529400 7.943112 24 C 8.334741 6.780068 6.573046 6.590070 6.879341 25 C 7.371483 5.594234 5.324936 5.230486 5.568330 26 C 3.217719 2.512139 1.526220 2.538029 3.004347 27 C 3.596387 3.566514 2.532743 3.629374 3.683170 28 C 4.231099 4.701390 3.806289 4.779436 4.686989 29 C 4.541309 5.062989 4.350545 5.133875 5.128764 30 C 4.241772 4.382713 3.848979 4.427792 4.661906 31 C 3.585060 3.107777 2.563061 3.125043 3.627290 32 H 3.130873 4.459249 5.201488 6.632952 7.612537 33 H 1.080512 2.856857 3.532090 4.814517 5.835111 34 H 4.351430 2.648789 1.924647 2.495957 3.085069 35 H 4.879930 2.752069 2.166746 1.092271 2.154954 36 H 8.142298 5.731563 5.869908 4.953888 5.684880 37 H 8.570734 6.485533 6.781892 6.303507 7.067776 38 H 10.029311 8.262037 8.512848 8.264399 8.883766 39 H 8.587089 7.243821 6.918273 7.065656 7.216539 40 H 6.837576 5.128021 4.621409 4.608451 4.789159 41 H 3.895002 3.805290 2.724309 3.871265 3.833666 42 H 5.364946 6.107466 5.433379 6.185737 6.097049 43 H 4.901126 5.065811 4.698194 5.102184 5.375200 44 H 2.739471 1.090526 2.189890 2.811064 4.229425 45 H 3.310247 1.090396 2.180601 2.759731 4.196314 46 H 6.013887 4.218012 2.779509 2.168788 1.091948 47 H 6.795711 4.716550 3.511096 2.172229 1.092441 48 H 5.800250 4.242877 2.824212 2.173801 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226557 1.365961 0.000000 19 C 7.735592 6.614196 5.702978 0.000000 20 C 3.596486 2.537589 1.474751 4.228314 0.000000 21 C 4.717081 3.035108 2.503611 3.719908 1.400048 22 C 5.973008 4.411844 3.775551 2.453688 2.420805 23 C 6.316787 5.203111 4.267281 1.435706 2.792608 24 C 5.538082 4.939000 3.764646 2.454371 2.420717 25 C 4.155348 3.756380 2.486702 3.720912 1.399619 26 C 3.866603 6.243168 5.750367 10.265608 6.752710 27 C 4.883017 7.242776 6.558785 10.508410 7.369665 28 C 6.138797 8.536368 7.912800 11.845097 8.751343 29 C 6.585600 8.990817 8.553182 12.888467 9.542924 30 C 5.873495 8.211964 7.955597 12.700172 9.081656 31 C 4.526802 6.845982 6.598000 11.456142 7.748365 32 H 6.799663 7.999929 7.096287 8.866490 7.171561 33 H 5.699187 7.612420 7.191538 11.226168 8.044365 34 H 2.462911 4.205602 3.185722 7.077248 3.780446 35 H 2.119923 4.266246 4.328782 9.791516 5.699089 36 H 3.490189 1.079736 2.208310 6.610850 2.939426 37 H 4.822905 2.753823 2.728967 4.585145 2.160759 38 H 6.860113 5.077916 4.649081 2.674444 3.403840 39 H 6.179647 5.875495 4.633402 2.675652 3.403794 40 H 3.777277 4.022334 2.685853 4.594620 2.150446 41 H 4.905390 7.146780 6.288559 9.751919 6.912521 42 H 7.650963 10.058718 9.631166 13.907571 10.615011 43 H 6.516463 8.769530 8.653833 13.590489 9.854888 44 H 3.359490 5.097935 4.953272 9.791525 6.061288 45 H 2.575786 3.926685 3.505891 8.032565 4.421651 46 H 2.771982 4.808277 4.204358 8.591931 5.104539 47 H 2.697872 4.501938 4.416642 9.466576 5.610844 48 H 3.440268 5.717008 5.413282 10.251212 6.539383 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407733 1.399507 0.000000 24 C 2.788421 2.425808 1.398941 0.000000 25 C 2.413847 2.788740 2.407919 1.386168 0.000000 26 C 8.008373 9.046004 9.003619 7.910643 6.707497 27 C 8.683874 9.587480 9.346268 8.140977 7.064487 28 C 10.067093 10.971009 10.707379 9.482145 8.429815 29 C 10.820961 11.824543 11.687986 10.518387 9.384639 30 C 10.294394 11.398304 11.424182 10.348664 9.125605 31 C 8.937415 10.065564 10.151220 9.126062 7.870813 32 H 7.926433 8.358589 8.084695 7.338353 6.851644 33 H 9.043242 9.999700 10.059153 9.171685 8.125463 34 H 5.098524 5.984130 5.823899 4.714531 3.533816 35 H 6.793269 8.061611 8.386633 7.535247 6.162737 36 H 2.942345 4.261460 5.271846 5.280220 4.280293 37 H 1.084486 2.133640 3.385887 3.872659 3.401381 38 H 2.147265 1.083899 2.156821 3.407386 3.872610 39 H 3.872400 3.407516 2.156287 1.083988 2.147821 40 H 3.395024 3.872296 3.391187 2.142870 1.083571 41 H 8.245499 9.034203 8.661008 7.403003 6.428293 42 H 11.899085 12.891591 12.727177 11.538019 10.426093 43 H 11.020411 12.176482 12.285890 11.256880 10.001135 44 H 6.998502 8.151151 8.472265 7.719742 6.495243 45 H 5.339985 6.428726 6.725903 6.025097 4.851170 46 H 6.463374 7.450156 7.320448 6.160185 4.928893 47 H 6.816498 7.973346 8.115747 7.142526 5.826585 48 H 7.844911 8.946998 8.939284 7.825622 6.543478 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405872 1.385410 0.000000 29 C 2.824753 2.428698 1.385057 0.000000 30 C 2.442837 2.786050 2.381186 1.390394 0.000000 31 C 1.394814 2.379017 2.720869 2.393843 1.384224 32 H 5.572014 5.508251 6.292312 7.062157 7.113034 33 H 3.039375 3.518918 3.893914 3.885902 3.446221 34 H 3.197164 3.608528 4.993071 5.876736 5.635445 35 H 2.757143 4.038894 4.997509 5.053960 4.097882 36 H 7.296662 8.317851 9.606333 10.030242 9.206810 37 H 8.305358 9.121406 10.489994 11.129278 10.478427 38 H 10.017191 10.603391 11.987702 12.811007 12.339054 39 H 8.138899 8.185070 9.473567 10.602790 10.574530 40 H 5.903056 6.145387 7.489173 8.493103 8.325126 41 H 2.145680 1.081630 2.146288 3.402942 3.867575 42 H 3.907722 3.404385 2.147174 1.083163 2.162536 43 H 3.409880 3.868972 3.377844 2.162528 1.083423 44 H 2.748594 3.987464 4.922242 4.980813 4.053155 45 H 3.461182 4.469656 5.690323 6.120455 5.429130 46 H 3.332268 3.678752 4.772480 5.478554 5.250822 47 H 4.011266 4.743866 5.668791 5.992878 5.429111 48 H 2.669396 3.205953 3.958303 4.273991 3.879760 31 32 33 34 35 31 C 0.000000 32 H 6.416103 0.000000 33 H 2.987603 4.161768 0.000000 34 H 4.435532 4.999079 4.917443 0.000000 35 H 2.822254 7.126041 4.727894 3.497603 0.000000 36 H 7.843307 8.811927 8.542903 5.245363 5.211432 37 H 9.099584 8.383368 9.217239 5.628653 6.805502 38 H 10.991833 9.103702 10.832866 7.004690 8.928715 39 H 9.428041 7.388052 9.449268 5.000139 8.073216 40 H 7.128103 6.501681 7.550342 2.758965 5.623683 41 H 3.366856 5.164029 4.095399 3.167674 4.521608 42 H 3.386796 7.822981 4.648046 6.929949 6.061505 43 H 2.135385 7.906642 3.970789 6.557122 4.570411 44 H 2.817135 5.159665 2.705699 3.630516 2.567540 45 H 4.112103 4.598756 3.800791 2.535818 3.068501 46 H 4.260262 7.381346 6.168576 2.655888 3.061223 47 H 4.435404 8.581579 6.759675 3.899487 2.514278 48 H 3.079943 7.835960 5.637674 3.749907 2.474164 36 37 38 39 40 36 H 0.000000 37 H 2.336700 0.000000 38 H 4.727117 2.458315 0.000000 39 H 6.290711 4.956599 4.301993 0.000000 40 H 4.746257 4.297261 4.956173 2.472963 0.000000 41 H 8.222506 8.794620 10.072411 7.344557 5.464491 42 H 11.094228 12.212373 13.882507 11.581805 9.514919 43 H 9.715154 11.120573 13.085361 11.535290 9.242361 44 H 5.988278 7.000935 8.947587 8.244594 6.076735 45 H 4.832465 5.444022 7.240922 6.600406 4.560026 46 H 5.819299 6.901091 8.477509 6.381298 4.040873 47 H 5.394046 7.007674 8.907813 7.553355 5.155169 48 H 6.714873 8.126420 9.937818 8.086992 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287625 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469887 5.977591 4.533226 0.000000 45 H 4.538872 7.175534 6.084881 1.772509 0.000000 46 H 3.518024 6.438919 6.085562 4.761983 4.407663 47 H 4.912373 6.912902 6.010036 4.911772 4.850910 48 H 3.563317 5.175686 4.578578 4.426089 4.754465 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321927 0.0729797 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415860902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991324173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000059 0.000013 -0.000022 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2032 1027. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001897 0.000001125 0.000002262 2 9 -0.000000992 0.000001250 0.000001304 3 9 -0.000002515 0.000000826 0.000000795 4 8 -0.000000804 0.000000585 -0.000005345 5 7 0.000000667 -0.000002743 0.000004556 6 7 0.000002194 0.000000981 -0.000002771 7 7 0.000005109 0.000001704 0.000001714 8 7 -0.000000064 0.000000127 0.000000812 9 7 0.000002938 -0.000003131 -0.000001558 10 6 -0.000000230 -0.000002509 0.000001729 11 6 0.000000744 -0.000000374 -0.000002459 12 6 0.000001776 0.000006728 0.000003142 13 6 0.000001084 -0.000000553 0.000002439 14 6 -0.000001823 -0.000001531 -0.000002627 15 6 -0.000000531 -0.000001406 -0.000000418 16 6 0.000003517 0.000000495 0.000002389 17 6 -0.000000042 0.000002723 0.000000995 18 6 0.000000610 0.000000056 -0.000004910 19 6 -0.000008385 0.000000055 -0.000002199 20 6 -0.000000147 0.000000354 -0.000001910 21 6 -0.000000085 -0.000000955 -0.000000617 22 6 0.000005609 -0.000003089 0.000001100 23 6 0.000002785 -0.000002882 -0.000003063 24 6 -0.000001188 -0.000001879 0.000002174 25 6 0.000000299 -0.000000167 0.000000335 26 6 0.000001920 0.000000802 -0.000000631 27 6 -0.000002481 0.000001461 -0.000001264 28 6 0.000000346 -0.000000746 -0.000002013 29 6 -0.000000612 0.000000297 0.000003039 30 6 0.000000744 0.000002055 -0.000001916 31 6 0.000000239 0.000000539 0.000001943 32 1 0.000000499 -0.000002952 -0.000001513 33 1 -0.000000042 0.000000531 -0.000000591 34 1 -0.000001653 -0.000000536 0.000002342 35 1 0.000001338 0.000001773 0.000000814 36 1 -0.000001456 0.000000345 0.000000820 37 1 0.000000707 -0.000000648 -0.000000068 38 1 0.000000385 -0.000001757 -0.000001948 39 1 -0.000002377 -0.000001224 -0.000000909 40 1 -0.000001686 -0.000001494 -0.000000703 41 1 -0.000000292 -0.000000725 -0.000000088 42 1 -0.000000072 0.000001216 0.000000372 43 1 0.000000107 0.000001842 0.000001181 44 1 0.000001829 -0.000000387 0.000001142 45 1 -0.000000140 -0.000001244 0.000000699 46 1 -0.000002501 0.000000729 -0.000000767 47 1 -0.000001799 0.000002076 0.000000638 48 1 -0.000001631 0.000002259 0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008385 RMS 0.000002014 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 0.000005069 RMS 0.000001125 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= 7.29D-10 DEPred=-1.80D-11 R=-4.04D+01 Trust test=-4.04D+01 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00050 0.00148 0.00278 0.00444 Eigenvalues --- 0.00564 0.00623 0.00743 0.01002 0.01168 Eigenvalues --- 0.01272 0.01454 0.01628 0.01722 0.01807 Eigenvalues --- 0.01944 0.01969 0.02006 0.02070 0.02123 Eigenvalues --- 0.02168 0.02181 0.02221 0.02248 0.02256 Eigenvalues --- 0.02263 0.02348 0.02462 0.02644 0.02714 Eigenvalues --- 0.02991 0.03149 0.03585 0.03830 0.04365 Eigenvalues --- 0.04631 0.04994 0.05107 0.05355 0.05389 Eigenvalues --- 0.05521 0.05638 0.05825 0.06155 0.06237 Eigenvalues --- 0.07065 0.07725 0.08360 0.08560 0.09468 Eigenvalues --- 0.10914 0.11873 0.13011 0.13391 0.13892 Eigenvalues --- 0.14030 0.14290 0.14722 0.15112 0.15475 Eigenvalues --- 0.15616 0.15689 0.15819 0.15929 0.16032 Eigenvalues --- 0.16783 0.17527 0.17718 0.18782 0.19604 Eigenvalues --- 0.20006 0.20598 0.21205 0.21649 0.22038 Eigenvalues --- 0.22181 0.22623 0.23098 0.23394 0.23568 Eigenvalues --- 0.24097 0.24606 0.24988 0.25644 0.26265 Eigenvalues --- 0.27232 0.27934 0.28739 0.29253 0.30333 Eigenvalues --- 0.30491 0.31222 0.31920 0.32953 0.33126 Eigenvalues --- 0.33458 0.33663 0.34063 0.34233 0.34614 Eigenvalues --- 0.34957 0.35030 0.35338 0.35501 0.35538 Eigenvalues --- 0.35642 0.35751 0.36020 0.36215 0.36448 Eigenvalues --- 0.36759 0.36874 0.37786 0.38160 0.38797 Eigenvalues --- 0.39005 0.40281 0.41149 0.41473 0.43705 Eigenvalues --- 0.44374 0.44937 0.45575 0.46632 0.47102 Eigenvalues --- 0.47506 0.47936 0.49011 0.49522 0.50179 Eigenvalues --- 0.50522 0.51065 0.51637 0.53724 0.57065 Eigenvalues --- 0.59189 0.65716 1.20738 Eigenvalue 1 is 9.94D-12 Eigenvector: D75 D76 D73 D74 D36 1 -0.33211 -0.30905 -0.24097 -0.21790 0.21331 D37 A85 D30 D33 D16 1 0.18843 -0.17573 0.17257 0.16417 -0.16102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-6.38548913D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00535 -0.05491 0.04098 0.46385 0.54473 Iteration 1 RMS(Cart)= 0.00004328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 -0.00001 0.00000 0.00000 2.53955 R5 2.65229 0.00000 -0.00001 0.00000 -0.00001 2.65229 R6 1.83985 0.00000 0.00001 0.00000 0.00001 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73406 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00001 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04227 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93585 0.00001 0.00002 0.00000 0.00002 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04040 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64362 0.00000 -0.00001 0.00000 -0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61580 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 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0.00000 -0.00001 -0.02329 D106 3.10759 0.00000 -0.00001 0.00000 -0.00001 3.10759 D107 -3.13277 0.00000 -0.00002 0.00000 -0.00002 -3.13279 D108 -0.00189 0.00000 -0.00002 0.00000 -0.00002 -0.00190 D109 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00100 0.00000 -0.00001 0.00000 -0.00001 -0.00101 D116 3.13972 0.00000 -0.00001 0.00000 -0.00001 3.13970 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00056 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D120 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D121 3.13197 0.00000 0.00001 0.00000 0.00001 3.13198 D122 0.00091 0.00000 0.00001 0.00000 0.00001 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-8.094173D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926221 6.673685 2 9 0 -2.014836 10.809365 2.836362 3 9 0 2.403548 9.481229 -0.007316 4 8 0 1.073323 8.394734 4.462039 5 7 0 1.118735 11.163822 5.087797 6 7 0 2.143246 10.900652 5.930134 7 7 0 2.713906 12.533208 4.472636 8 7 0 -0.509838 7.358280 6.485078 9 7 0 3.787400 4.284649 11.983388 10 6 0 3.070934 11.746336 5.522153 11 6 0 1.479643 12.132296 4.227401 12 6 0 -0.105591 10.394855 5.142202 13 6 0 -0.065295 9.168643 4.189078 14 6 0 -1.364276 8.316387 4.369066 15 6 0 -1.369619 7.100454 3.431409 16 6 0 -1.497271 7.857335 5.797624 17 6 0 -2.208360 7.236614 8.038620 18 6 0 -0.889754 7.008702 7.764419 19 6 0 2.997209 4.747630 11.271986 20 6 0 0.110848 6.432131 8.681619 21 6 0 -0.107483 6.402879 10.064230 22 6 0 0.833226 5.848454 10.917197 23 6 0 2.017879 5.319992 10.391903 24 6 0 2.251848 5.352245 9.013047 25 6 0 1.301855 5.905480 8.168711 26 6 0 0.057828 9.654020 2.747342 27 6 0 1.183258 9.331012 1.991458 28 6 0 1.306132 9.807522 0.696391 29 6 0 0.343031 10.607148 0.103591 30 6 0 -0.785390 10.935825 0.846444 31 6 0 -0.906452 10.458289 2.140037 32 1 0 4.037461 11.801948 6.002451 33 1 0 0.820434 12.508992 3.458602 34 1 0 0.916334 7.957447 5.317641 35 1 0 -2.220435 8.952052 4.132480 36 1 0 -2.756609 7.023036 8.943960 37 1 0 -1.010531 6.831377 10.484947 38 1 0 0.658946 5.831172 11.986851 39 1 0 3.171060 4.943626 8.609188 40 1 0 1.477153 5.927217 7.099635 41 1 0 1.959024 8.713486 2.423633 42 1 0 0.474322 10.962683 -0.911101 43 1 0 -1.570789 11.558111 0.434480 44 1 0 -0.944897 11.045773 4.894989 45 1 0 -0.214870 10.059240 6.173893 46 1 0 -0.487714 6.482558 3.612501 47 1 0 -2.263839 6.495554 3.598420 48 1 0 -1.362001 7.422327 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651721 4.243818 4.788017 0.000000 5 N 5.467726 3.874773 5.517431 2.839276 0.000000 6 N 5.980956 5.183570 6.110306 3.095104 1.352188 7 N 7.656853 5.292449 5.429629 4.451807 2.190481 8 N 2.553376 5.242913 7.426029 2.770076 4.368843 9 N 9.349628 12.645392 13.141403 8.990534 10.099206 10 C 7.258074 5.827216 6.012582 4.043207 2.083043 11 C 6.608465 3.987044 5.080806 3.766898 1.344796 12 C 4.095303 3.022240 5.800692 2.419286 1.446805 13 C 4.035225 2.884878 4.878793 1.403529 2.488044 14 C 2.848384 2.997891 5.891186 2.440629 3.845752 15 C 3.718424 3.811352 5.632912 2.950479 5.044451 16 C 1.733992 4.213244 7.179885 2.946275 4.275535 17 C 1.718385 6.313913 9.541755 4.990252 5.932949 18 C 2.539957 6.324286 8.795401 4.084172 5.335106 19 C 8.192654 11.533646 12.246716 7.961035 9.107161 20 C 3.986522 7.605639 9.489524 4.752160 6.026632 21 C 4.705035 8.677395 10.826705 6.061875 6.995361 22 C 6.079276 9.900606 11.619292 6.943361 7.894084 23 C 6.761466 10.172620 11.207515 6.746074 7.943069 24 C 6.292607 9.280959 9.921617 5.599762 7.103940 25 C 4.975591 7.967589 8.991503 4.470797 6.097190 26 C 5.263411 2.374592 3.622209 2.357375 2.980396 27 C 6.428861 3.623147 2.346651 2.644328 3.598704 28 C 7.598822 4.075782 1.343872 4.028681 4.599904 29 C 7.840699 3.615033 2.350686 4.942082 5.074831 30 C 6.919827 2.342499 3.607504 4.794214 4.654756 31 C 5.596002 1.355226 4.064710 3.683675 3.645332 32 H 8.055215 6.902147 6.646255 4.771592 3.124541 33 H 6.773030 3.363728 4.866846 4.242400 2.133716 34 H 4.137106 4.783507 5.734883 0.973612 3.220968 35 H 2.847018 2.274161 6.228897 3.356793 4.117599 36 H 2.454658 7.224214 10.620512 6.052896 6.858163 37 H 4.432944 8.679508 11.347477 6.562160 7.241069 38 H 6.778574 10.754672 12.658065 7.960299 8.731868 39 H 7.115233 9.727587 9.768473 5.788739 7.436604 40 H 4.914431 7.362395 7.999873 3.634368 5.621209 41 H 6.572390 4.511609 2.587768 2.245255 3.715913 42 H 8.874972 4.501433 2.594888 5.985299 6.036763 43 H 7.357881 2.554767 4.505994 5.763637 5.389096 44 H 4.133568 2.332081 6.139420 3.359861 2.075979 45 H 3.537308 3.865447 6.737771 2.713018 2.044067 46 H 4.210336 4.653575 5.518560 2.610550 5.164438 47 H 3.469066 4.387677 6.610604 3.935654 5.954224 48 H 4.613154 3.478443 4.914704 3.343570 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460405 6.420461 0.000000 9 N 9.116832 11.207252 7.625278 0.000000 10 C 1.319937 1.359457 5.744927 9.896345 0.000000 11 C 2.203773 1.320710 5.643258 11.272383 2.087476 12 C 2.435966 3.601448 3.344774 9.964528 3.472920 13 C 3.302845 4.373175 2.957473 9.972358 4.272882 14 C 4.627966 5.867186 2.474983 10.038554 5.724094 15 C 5.746769 6.875619 3.182860 10.375932 6.758250 16 C 4.746863 6.430660 1.302565 8.885692 6.005723 17 C 6.066907 8.062186 2.305054 7.760440 7.385198 18 C 5.264120 7.371727 1.379584 6.862647 6.569625 19 C 8.192943 10.340534 6.483006 1.159675 9.058030 20 C 5.627521 7.855863 2.463289 5.387986 6.854569 21 C 6.510491 8.763965 3.726259 4.831167 7.699697 22 C 7.218840 9.473925 4.871045 3.508474 8.300533 23 C 7.146108 9.356957 5.080084 2.595373 8.131499 24 C 6.348305 8.508529 4.247554 3.510072 7.330869 25 C 5.538132 7.718914 2.868358 4.832886 6.652030 26 C 4.004151 4.280317 4.423046 11.315670 4.599584 27 C 4.347243 4.330495 5.191422 11.492867 4.675780 28 C 5.411817 4.865307 6.542586 12.808400 5.491949 29 C 6.105369 5.330976 7.211512 13.891265 6.172521 30 C 5.867031 5.286395 6.683484 13.754275 6.114771 31 C 4.884790 4.780511 5.352264 12.531465 5.377487 32 H 2.098956 2.151017 6.376287 9.609575 1.080719 33 H 3.231882 2.148043 6.120377 12.211252 3.147164 34 H 3.246986 4.988275 1.938008 8.134166 4.363462 35 H 5.105910 6.106399 3.316771 10.932314 6.143111 36 H 6.937408 8.959981 3.347607 7.717573 8.244913 37 H 6.873982 9.084612 4.065374 5.634828 8.089777 38 H 8.036579 10.276360 5.828175 3.489838 9.088409 39 H 6.612103 8.655739 4.887884 3.492756 7.471056 40 H 5.152327 7.215940 2.524630 5.646796 6.236243 41 H 4.136809 4.399834 4.942388 10.693291 4.476087 42 H 7.042134 6.038783 8.286360 14.894310 6.981637 43 H 6.665472 5.967924 7.441366 14.662561 6.889516 44 H 3.260247 3.972113 4.039216 10.879009 4.124442 45 H 2.515572 4.194344 2.734781 9.116704 3.750675 46 H 5.640296 6.899316 3.003178 9.652934 6.634614 47 H 6.653133 7.873720 3.486204 10.574180 7.728601 48 H 6.077391 6.861580 4.185592 11.333115 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342386 1.553597 0.000000 14 C 4.761208 2.549913 1.563997 0.000000 15 C 5.837065 3.921436 2.559830 1.535488 0.000000 16 C 5.440855 2.967383 2.521409 1.506384 2.487597 17 C 7.217649 4.773401 4.810867 3.917144 4.684915 18 C 6.661512 4.353959 4.257715 3.669282 4.360466 19 C 10.318065 8.893411 8.893361 8.911166 9.277911 20 C 7.362441 5.317659 5.263311 4.931990 5.495739 21 C 8.331492 6.337368 6.493738 6.138072 6.787777 22 C 9.200972 7.409568 7.556360 7.334694 7.902978 23 C 9.203166 7.604125 7.591229 7.529404 7.943153 24 C 8.334734 6.780035 6.573030 6.590072 6.879386 25 C 7.371483 5.594206 5.324923 5.230490 5.568373 26 C 3.217761 2.512150 1.526222 2.538037 3.004372 27 C 3.596454 3.566522 2.532742 3.629382 3.683208 28 C 4.231160 4.701399 3.806290 4.779446 4.687022 29 C 4.541341 5.062996 4.350544 5.133884 5.128785 30 C 4.241791 4.382729 3.848984 4.427802 4.661913 31 C 3.585085 3.107796 2.563065 3.125047 3.627288 32 H 3.130873 4.459240 5.201464 6.632937 7.612544 33 H 1.080514 2.856853 3.532144 4.814545 5.835182 34 H 4.351471 2.648785 1.924641 2.495959 3.085108 35 H 4.879912 2.752052 2.166736 1.092269 2.154948 36 H 8.142254 5.731529 5.869898 4.953888 5.684889 37 H 8.570740 6.485539 6.781906 6.303522 7.067797 38 H 10.029295 8.262018 8.512843 8.264404 8.883792 39 H 8.587079 7.243779 6.918247 7.065651 7.216584 40 H 6.837597 5.128003 4.621399 4.608455 4.789205 41 H 3.895081 3.805293 2.724304 3.871269 3.833712 42 H 5.364967 6.107472 5.433378 6.185749 6.097075 43 H 4.901130 5.065828 4.698199 5.102195 5.375198 44 H 2.739452 1.090525 2.189892 2.811054 4.229420 45 H 3.310251 1.090397 2.180603 2.759724 4.196318 46 H 6.013995 4.218065 2.779556 2.168797 1.091947 47 H 6.795744 4.716551 3.511108 2.172221 1.092441 48 H 5.800296 4.242881 2.824217 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035110 2.503617 3.719897 1.400049 22 C 5.973011 4.411852 3.775559 2.453673 2.420810 23 C 6.316787 5.203122 4.267288 1.435699 2.792614 24 C 5.538079 4.939009 3.764649 2.454369 2.420719 25 C 4.155346 3.756388 2.486704 3.720908 1.399619 26 C 3.866605 6.243163 5.750363 10.265583 6.752705 27 C 4.883017 7.242772 6.558778 10.508378 7.369656 28 C 6.138800 8.536366 7.912795 11.845060 8.751333 29 C 6.585605 8.990817 8.553178 12.888432 9.542916 30 C 5.873505 8.211967 7.955600 12.700148 9.081656 31 C 4.526805 6.845979 6.597999 11.456120 7.748363 32 H 6.799646 7.999909 7.096280 8.866428 7.171553 33 H 5.699183 7.612367 7.191522 11.226133 8.044356 34 H 2.462904 4.205596 3.185717 7.077231 3.780443 35 H 2.119923 4.266240 4.328776 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939439 37 H 4.822915 2.753820 2.728975 4.585130 2.160759 38 H 6.860113 5.077917 4.649084 2.674429 3.403840 39 H 6.179638 5.875501 4.633399 2.675655 3.403791 40 H 3.777273 4.022341 2.685851 4.594617 2.150442 41 H 4.905384 7.146771 6.288547 9.751882 6.912505 42 H 7.650971 10.058722 9.631163 13.907532 10.615003 43 H 6.516476 8.769537 8.653839 13.590467 9.854891 44 H 3.359465 5.097887 4.953242 9.791471 6.061259 45 H 2.575756 3.926631 3.505856 8.032509 4.421618 46 H 2.771999 4.808301 4.204388 8.591995 5.104584 47 H 2.697883 4.501959 4.416670 9.466651 5.610889 48 H 3.440267 5.717014 5.413291 10.251249 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008376 9.046000 9.003606 7.910629 6.707488 27 C 8.683871 9.587468 9.346248 8.140957 7.064473 28 C 10.067090 10.970995 10.707355 9.482122 8.429799 29 C 10.820959 11.824531 11.687964 10.518365 9.384625 30 C 10.294403 11.398304 11.424172 10.348652 9.125599 31 C 8.937423 10.065565 10.151211 9.126051 7.870806 32 H 7.926447 8.358585 8.084662 7.338309 6.851610 33 H 9.043228 9.999679 10.059138 9.171687 8.125470 34 H 5.098528 5.984128 5.823891 4.714521 3.533808 35 H 6.793269 8.061610 8.386629 7.535241 6.162734 36 H 2.942358 4.261482 5.271872 5.280242 4.280312 37 H 1.084486 2.133640 3.385884 3.872652 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245488 9.034183 8.660981 7.402977 6.428273 42 H 11.899084 12.891578 12.727153 11.537995 10.426078 43 H 11.020425 12.176487 12.285884 11.256871 10.001132 44 H 6.998484 8.151125 8.472229 7.719705 6.495210 45 H 5.339965 6.428698 6.725864 6.025056 4.851131 46 H 6.463414 7.450205 7.320509 6.160252 4.928958 47 H 6.816536 7.973397 8.115816 7.142603 5.826657 48 H 7.844930 8.947024 8.939320 7.825663 6.543516 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571966 5.508182 6.292230 7.062075 7.112979 33 H 3.039461 3.519050 3.894053 3.886003 3.446287 34 H 3.197159 3.608520 4.993062 5.876726 5.635442 35 H 2.757146 4.038900 4.997521 5.053974 4.097895 36 H 7.296658 8.317847 9.606332 10.030242 9.206812 37 H 8.305374 9.121416 10.490004 11.129291 10.478450 38 H 10.017187 10.603380 11.987689 12.810996 12.339055 39 H 8.138874 8.185039 9.473532 10.602755 10.574505 40 H 5.903050 6.145378 7.489162 8.493093 8.325122 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987473 4.922258 4.980828 4.053178 45 H 3.461188 4.469658 5.690329 6.120460 5.429145 46 H 3.332310 3.678806 4.772522 5.478580 5.250836 47 H 4.011282 4.743904 5.668827 5.992896 5.429106 48 H 2.669409 3.205993 3.958340 4.274010 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987663 4.161772 0.000000 34 H 4.435529 4.999059 4.917498 0.000000 35 H 2.822257 7.126007 4.727877 3.497594 0.000000 36 H 7.843304 8.811917 8.542840 5.245362 5.211423 37 H 9.099606 8.383411 9.217227 5.628667 6.805510 38 H 10.991834 9.103713 10.832839 7.004688 8.928711 39 H 9.428018 7.387985 9.449273 5.000120 8.073204 40 H 7.128099 6.501650 7.550375 2.758959 5.623682 41 H 3.366855 5.163956 4.095536 3.167662 4.521610 42 H 3.386797 7.822884 4.648136 6.929938 6.061524 43 H 2.135387 7.906593 3.970822 6.557120 4.570426 44 H 2.817157 5.159667 2.705663 3.630506 2.567506 45 H 4.112119 4.598776 3.800782 2.535808 3.068473 46 H 4.260273 7.381394 6.168699 2.655965 3.061225 47 H 4.435386 8.581583 6.759714 3.899532 2.514257 48 H 3.079920 7.835946 5.637741 3.749933 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727128 2.458309 0.000000 39 H 6.290730 4.956590 4.301984 0.000000 40 H 4.746272 4.297257 4.956165 2.472958 0.000000 41 H 8.222499 8.794622 10.072392 7.344520 5.464476 42 H 11.094231 12.212387 13.882495 11.581768 9.514908 43 H 9.715160 11.120602 13.085367 11.535268 9.242360 44 H 5.988229 7.000933 8.947563 8.244549 6.076710 45 H 4.832416 5.444020 7.240897 6.600356 4.559995 46 H 5.819317 6.901125 8.477551 6.381365 4.040942 47 H 5.394058 7.007697 8.907854 7.553437 5.155244 48 H 6.714874 8.126434 9.937838 8.087034 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469891 5.977606 4.533252 0.000000 45 H 4.538869 7.175538 6.084899 1.772507 0.000000 46 H 3.518093 6.438945 6.085566 4.762009 4.407701 47 H 4.912425 6.912926 6.010018 4.911741 4.850897 48 H 3.563369 5.175711 4.578557 4.426068 4.754455 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412608604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988072910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000065 -0.000014 0.000023 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3051 2961. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 0.000000098 0.000001240 0.000000511 2 9 0.000000435 0.000001617 0.000001052 3 9 -0.000001134 0.000000141 -0.000000374 4 8 -0.000000346 -0.000000528 0.000000278 5 7 0.000001349 -0.000001012 0.000000902 6 7 0.000000924 -0.000000386 -0.000000602 7 7 0.000002853 -0.000000731 0.000000324 8 7 -0.000000363 0.000000056 0.000000229 9 7 -0.000000578 -0.000002703 -0.000002128 10 6 0.000001195 -0.000001388 -0.000000101 11 6 0.000000816 -0.000000702 0.000000828 12 6 0.000000621 0.000000407 0.000000627 13 6 -0.000000017 0.000000756 0.000000037 14 6 -0.000000495 0.000000745 0.000000614 15 6 -0.000001231 0.000001526 0.000000234 16 6 -0.000000102 0.000000888 0.000000363 17 6 0.000000051 0.000000793 0.000000729 18 6 0.000000005 0.000000370 -0.000000332 19 6 0.000000506 -0.000002709 -0.000000708 20 6 -0.000000002 -0.000000654 -0.000000374 21 6 0.000000333 -0.000000369 -0.000000149 22 6 0.000000247 -0.000001477 -0.000000780 23 6 -0.000000504 -0.000001541 -0.000001556 24 6 -0.000000375 -0.000001397 -0.000000950 25 6 -0.000000718 -0.000001203 -0.000000830 26 6 -0.000000108 0.000000405 0.000000437 27 6 -0.000000339 0.000000137 -0.000000268 28 6 -0.000000741 0.000000441 0.000000105 29 6 -0.000000217 0.000000983 0.000000197 30 6 -0.000000148 0.000001411 0.000000739 31 6 -0.000000364 0.000001571 0.000000791 32 1 0.000001583 -0.000001793 -0.000000596 33 1 0.000001087 0.000000330 0.000000157 34 1 -0.000000328 -0.000000100 -0.000000390 35 1 -0.000000218 0.000001560 0.000000863 36 1 0.000000321 0.000000732 0.000000565 37 1 0.000000486 -0.000000352 0.000000045 38 1 0.000000522 -0.000001451 -0.000000511 39 1 -0.000000793 -0.000002006 -0.000001494 40 1 -0.000000739 -0.000000826 -0.000000904 41 1 -0.000000796 -0.000000091 -0.000000444 42 1 -0.000000674 0.000001184 0.000000444 43 1 -0.000000013 0.000001880 0.000001048 44 1 0.000001060 0.000000638 0.000000741 45 1 0.000001072 0.000000105 0.000000348 46 1 -0.000001374 0.000000681 -0.000000137 47 1 -0.000001476 0.000001553 0.000000308 48 1 -0.000001372 0.000001268 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000864 RMS 0.000000134 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= -7.50D-10 DEPred=-8.09D-10 R= 9.26D-01 Trust test= 9.26D-01 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00200 0.00278 0.00461 0.00571 Eigenvalues --- 0.00642 0.00833 0.00991 0.01050 0.01269 Eigenvalues --- 0.01411 0.01657 0.01796 0.01881 0.01902 Eigenvalues --- 0.01955 0.02030 0.02045 0.02114 0.02166 Eigenvalues --- 0.02186 0.02226 0.02274 0.02309 0.02368 Eigenvalues --- 0.02388 0.02466 0.02574 0.02682 0.03048 Eigenvalues --- 0.03330 0.03511 0.03681 0.04075 0.04444 Eigenvalues --- 0.04869 0.05149 0.05332 0.05398 0.05577 Eigenvalues --- 0.05765 0.06033 0.06125 0.06540 0.07179 Eigenvalues --- 0.07573 0.08116 0.09110 0.09707 0.09797 Eigenvalues --- 0.11255 0.12622 0.13555 0.13791 0.14213 Eigenvalues --- 0.14576 0.14797 0.15124 0.15168 0.15390 Eigenvalues --- 0.15694 0.15727 0.15819 0.15997 0.16371 Eigenvalues --- 0.17071 0.17266 0.18473 0.19442 0.19963 Eigenvalues --- 0.20836 0.20965 0.21203 0.22186 0.22248 Eigenvalues --- 0.22505 0.22728 0.23445 0.23779 0.23915 Eigenvalues --- 0.24519 0.25175 0.25395 0.25872 0.26879 Eigenvalues --- 0.27322 0.27920 0.28890 0.29762 0.30799 Eigenvalues --- 0.31297 0.31713 0.32681 0.33052 0.33581 Eigenvalues --- 0.33648 0.34220 0.34531 0.34863 0.35031 Eigenvalues --- 0.35203 0.35401 0.35465 0.35526 0.35635 Eigenvalues --- 0.35786 0.36065 0.36128 0.36405 0.36929 Eigenvalues --- 0.37242 0.37882 0.38435 0.38740 0.39662 Eigenvalues --- 0.39999 0.41472 0.42955 0.44011 0.44707 Eigenvalues --- 0.45011 0.45949 0.46059 0.46752 0.47631 Eigenvalues --- 0.48095 0.48383 0.49503 0.49946 0.50348 Eigenvalues --- 0.51814 0.52711 0.54100 0.56300 0.58531 Eigenvalues --- 0.59589 0.65660 1.27089 Eigenvalue 1 is 1.17D-10 Eigenvector: A85 D18 D75 D13 D17 1 0.23446 0.22756 0.20557 -0.20508 0.20199 D69 D3 D19 D89 D91 1 0.20109 -0.17009 0.16660 -0.15587 -0.15112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-1.12985221D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10209 0.00837 -0.00579 0.01517 0.88016 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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3.13812 0.00000 0.00000 0.00000 0.00001 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83220 0.00000 0.00000 0.00000 0.00000 2.83220 D74 -0.30760 0.00000 0.00000 0.00000 0.00000 -0.30760 D75 -0.32105 0.00000 0.00000 0.00000 0.00000 -0.32105 D76 2.82234 0.00000 0.00000 0.00000 0.00000 2.82234 D77 3.13161 0.00000 0.00000 0.00000 -0.00001 3.13160 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 0.00000 -0.00001 3.13873 D90 0.00097 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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=-1.412329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992096 7.926214 6.673683 2 9 0 -2.014833 10.809366 2.836364 3 9 0 2.403550 9.481224 -0.007313 4 8 0 1.073320 8.394736 4.462047 5 7 0 1.118733 11.163825 5.087794 6 7 0 2.143246 10.900656 5.930127 7 7 0 2.713903 12.533208 4.472624 8 7 0 -0.509836 7.358287 6.485081 9 7 0 3.787396 4.284640 11.983387 10 6 0 3.070933 11.746338 5.522141 11 6 0 1.479638 12.132297 4.227396 12 6 0 -0.105593 10.394859 5.142203 13 6 0 -0.065296 9.168646 4.189081 14 6 0 -1.364277 8.316389 4.369068 15 6 0 -1.369619 7.100457 3.431411 16 6 0 -1.497270 7.857338 5.797626 17 6 0 -2.208359 7.236615 8.038621 18 6 0 -0.889752 7.008705 7.764419 19 6 0 2.997208 4.747625 11.271986 20 6 0 0.110850 6.432133 8.681620 21 6 0 -0.107484 6.402875 10.064229 22 6 0 0.833222 5.848444 10.917196 23 6 0 2.017877 5.319988 10.391902 24 6 0 2.251850 5.352249 9.013048 25 6 0 1.301858 5.905485 8.168712 26 6 0 0.057830 9.654019 2.747344 27 6 0 1.183259 9.331009 1.991461 28 6 0 1.306134 9.807518 0.696394 29 6 0 0.343034 10.607146 0.103593 30 6 0 -0.785387 10.935824 0.846445 31 6 0 -0.906449 10.458289 2.140040 32 1 0 4.037463 11.801949 6.002432 33 1 0 0.820428 12.508991 3.458595 34 1 0 0.916329 7.957456 5.317652 35 1 0 -2.220438 8.952054 4.132483 36 1 0 -2.756607 7.023031 8.943960 37 1 0 -1.010535 6.831370 10.484946 38 1 0 0.658939 5.831154 11.986850 39 1 0 3.171064 4.943633 8.609189 40 1 0 1.477158 5.927227 7.099636 41 1 0 1.959026 8.713484 2.423637 42 1 0 0.474327 10.962680 -0.911099 43 1 0 -1.570785 11.558109 0.434480 44 1 0 -0.944899 11.045776 4.894989 45 1 0 -0.214870 10.059245 6.173895 46 1 0 -0.487712 6.482563 3.612503 47 1 0 -2.263837 6.495553 3.598424 48 1 0 -1.362004 7.422327 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898227 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651716 4.243816 4.788021 0.000000 5 N 5.467731 3.874767 5.517428 2.839274 0.000000 6 N 5.980963 5.183563 6.110298 3.095099 1.352187 7 N 7.656858 5.292440 5.429619 4.451806 2.190482 8 N 2.553376 5.242909 7.426025 2.770067 4.368840 9 N 9.349627 12.645392 13.141401 8.990531 10.099215 10 C 7.258080 5.827207 6.012570 4.043204 2.083042 11 C 6.608469 3.987034 5.080803 3.766898 1.344796 12 C 4.095307 3.022236 5.800693 2.419285 1.446805 13 C 4.035225 2.884875 4.878793 1.403529 2.488042 14 C 2.848382 2.997889 5.891186 2.440628 3.845751 15 C 3.718418 3.811350 5.632910 2.950478 5.044449 16 C 1.733991 4.213242 7.179882 2.946269 4.275534 17 C 1.718385 6.313912 9.541752 4.990245 5.932950 18 C 2.539957 6.324283 8.795396 4.084164 5.335106 19 C 8.192654 11.533646 12.246713 7.961032 9.107168 20 C 3.986522 7.605637 9.489519 4.752152 6.026634 21 C 4.705035 8.677395 10.826703 6.061869 6.995367 22 C 6.079276 9.900607 11.619291 6.943356 7.894094 23 C 6.761465 10.172619 11.207511 6.746069 7.943076 24 C 6.292606 9.280955 9.921610 5.599756 7.103941 25 C 4.975590 7.967586 8.991497 4.470790 6.097190 26 C 5.263411 2.374591 3.622208 2.357376 2.980392 27 C 6.428860 3.623147 2.346651 2.644331 3.598702 28 C 7.598820 4.075782 1.343872 4.028684 4.599900 29 C 7.840699 3.615033 2.350686 4.942084 5.074826 30 C 6.919828 2.342500 3.607503 4.794215 4.654751 31 C 5.596003 1.355226 4.064710 3.683674 3.645326 32 H 8.055222 6.902137 6.646238 4.771586 3.124540 33 H 6.773033 3.363718 4.866843 4.242401 2.133717 34 H 4.137099 4.783502 5.734888 0.973612 3.220963 35 H 2.847016 2.274161 6.228900 3.356793 4.117598 36 H 2.454659 7.224216 10.620509 6.052889 6.858167 37 H 4.432945 8.679509 11.347476 6.562155 7.241077 38 H 6.778575 10.754676 12.658065 7.960296 8.731882 39 H 7.115232 9.727583 9.768466 5.788733 7.436604 40 H 4.914430 7.362389 7.999864 3.634358 5.621204 41 H 6.572389 4.511610 2.587768 2.245260 3.715911 42 H 8.874972 4.501433 2.594888 5.985301 6.036757 43 H 7.357883 2.554769 4.505993 5.763638 5.389092 44 H 4.133574 2.332078 6.139421 3.359861 2.075978 45 H 3.537314 3.865445 6.737771 2.713015 2.044067 46 H 4.210332 4.653570 5.518553 2.610546 5.164433 47 H 3.469059 4.387678 6.610603 3.935652 5.954222 48 H 4.613150 3.478443 4.914705 3.343575 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460402 6.420458 0.000000 9 N 9.116845 11.207267 7.625279 0.000000 10 C 1.319938 1.359456 5.744924 9.896361 0.000000 11 C 2.203772 1.320711 5.643254 11.272394 2.087475 12 C 2.435966 3.601449 3.344772 9.964534 3.472919 13 C 3.302841 4.373171 2.957470 9.972360 4.272878 14 C 4.627965 5.867183 2.474982 10.038555 5.724091 15 C 5.746766 6.875614 3.182861 10.375930 6.758245 16 C 4.746862 6.430659 1.302564 8.885692 6.005722 17 C 6.066911 8.062190 2.305054 7.760439 7.385202 18 C 5.264122 7.371728 1.379583 6.862648 6.569627 19 C 8.192954 10.340546 6.483007 1.159674 9.058042 20 C 5.627526 7.855867 2.463290 5.387986 6.854574 21 C 6.510501 8.763975 3.726259 4.831167 7.699708 22 C 7.218855 9.473940 4.871045 3.508474 8.300550 23 C 7.146118 9.356968 5.080084 2.595374 8.131511 24 C 6.348308 8.508532 4.247554 3.510072 7.330873 25 C 5.538134 7.718915 2.868359 4.832886 6.652032 26 C 4.004144 4.280309 4.423042 11.315670 4.599575 27 C 4.347235 4.330487 5.191417 11.492865 4.675770 28 C 5.411808 4.865297 6.542581 12.808398 5.491937 29 C 6.105359 5.330963 7.211508 13.891264 6.172508 30 C 5.867022 5.286383 6.683480 13.754275 6.114759 31 C 4.884781 4.780501 5.352261 12.531465 5.377476 32 H 2.098956 2.151015 6.376285 9.609594 1.080718 33 H 3.231882 2.148043 6.120373 12.211262 3.147163 34 H 3.246980 4.988272 1.937999 8.134164 4.363458 35 H 5.105909 6.106397 3.316770 10.932315 6.143108 36 H 6.937415 8.959988 3.347606 7.717569 8.244920 37 H 6.873994 9.084625 4.065374 5.634829 8.089792 38 H 8.036598 10.276381 5.828176 3.489836 9.088431 39 H 6.612103 8.655739 4.887885 3.492757 7.471057 40 H 5.152321 7.215935 2.524630 5.646797 6.236238 41 H 4.136802 4.399827 4.942384 10.693289 4.476078 42 H 7.042124 6.038769 8.286356 14.894308 6.981623 43 H 6.665464 5.967913 7.441363 14.662562 6.889505 44 H 3.260246 3.972112 4.039213 10.879015 4.124441 45 H 2.515573 4.194345 2.734778 9.116709 3.750676 46 H 5.640290 6.899308 3.003180 9.652934 6.634607 47 H 6.653130 7.873716 3.486203 10.574174 7.728596 48 H 6.077390 6.861577 4.185594 11.333115 6.940679 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549914 1.563998 0.000000 15 C 5.837061 3.921436 2.559830 1.535488 0.000000 16 C 5.440853 2.967382 2.521407 1.506383 2.487596 17 C 7.217650 4.773402 4.810865 3.917142 4.684913 18 C 6.661511 4.353959 4.257712 3.669280 4.360465 19 C 10.318074 8.893416 8.893362 8.911167 9.277910 20 C 7.362443 5.317660 5.263310 4.931989 5.495738 21 C 8.331498 6.337372 6.493738 6.138072 6.787775 22 C 9.200983 7.409575 7.556362 7.334694 7.902976 23 C 9.203173 7.604129 7.591230 7.529403 7.943151 24 C 8.334736 6.780036 6.573028 6.590072 6.879385 25 C 7.371483 5.594206 5.324921 5.230490 5.568372 26 C 3.217756 2.512151 1.526222 2.538037 3.004370 27 C 3.596451 3.566524 2.532742 3.629382 3.683206 28 C 4.231156 4.701400 3.806290 4.779446 4.687020 29 C 4.541333 5.062995 4.350543 5.133883 5.128783 30 C 4.241782 4.382728 3.848982 4.427801 4.661911 31 C 3.585076 3.107794 2.563062 3.125046 3.627286 32 H 3.130871 4.459239 5.201458 6.632933 7.612537 33 H 1.080514 2.856853 3.532141 4.814541 5.835177 34 H 4.351468 2.648781 1.924641 2.495959 3.085111 35 H 4.879909 2.752052 2.166737 1.092269 2.154949 36 H 8.142257 5.731532 5.869897 4.953886 5.684886 37 H 8.570748 6.485544 6.781906 6.303521 7.067794 38 H 10.029311 8.262027 8.512847 8.264405 8.883789 39 H 8.587079 7.243779 6.918245 7.065652 7.216584 40 H 6.837592 5.127999 4.621395 4.608454 4.789205 41 H 3.895080 3.805296 2.724306 3.871270 3.833712 42 H 5.364959 6.107470 5.433377 6.185748 6.097073 43 H 4.901121 5.065827 4.698198 5.102194 5.375196 44 H 2.739450 1.090524 2.189892 2.811054 4.229420 45 H 3.310251 1.090397 2.180603 2.759725 4.196319 46 H 6.013988 4.218063 2.779553 2.168796 1.091947 47 H 6.795741 4.716551 3.511108 2.172221 1.092441 48 H 5.800294 4.242884 2.824221 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735585 6.614200 5.702979 0.000000 20 C 3.596482 2.537591 1.474753 4.228313 0.000000 21 C 4.717084 3.035109 2.503617 3.719898 1.400048 22 C 5.973011 4.411851 3.775559 2.453673 2.420809 23 C 6.316786 5.203120 4.267287 1.435701 2.792613 24 C 5.538079 4.939009 3.764649 2.454370 2.420718 25 C 4.155346 3.756388 2.486704 3.720909 1.399619 26 C 3.866603 6.243162 5.750360 10.265581 6.752702 27 C 4.883014 7.242769 6.558773 10.508375 7.369651 28 C 6.138798 8.536364 7.912790 11.845057 8.751329 29 C 6.585603 8.990815 8.553174 12.888429 9.542912 30 C 5.873503 8.211966 7.955597 12.700147 9.081654 31 C 4.526804 6.845978 6.597996 11.456119 7.748361 32 H 6.799645 7.999915 7.096283 8.866443 7.171559 33 H 5.699181 7.612367 7.191521 11.226141 8.044358 34 H 2.462897 4.205587 3.185706 7.077228 3.780435 35 H 2.119923 4.266238 4.328774 9.791504 5.699083 36 H 3.490189 1.079737 2.208319 6.610868 2.939437 37 H 4.822914 2.753818 2.728975 4.585131 2.160759 38 H 6.860114 5.077916 4.649085 2.674428 3.403840 39 H 6.179638 5.875501 4.633399 2.675655 3.403791 40 H 3.777272 4.022341 2.685850 4.594618 2.150442 41 H 4.905382 7.146768 6.288542 9.751879 6.912501 42 H 7.650969 10.058720 9.631160 13.907530 10.615000 43 H 6.516475 8.769537 8.653837 13.590467 9.854889 44 H 3.359465 5.097888 4.953243 9.791476 6.061261 45 H 2.575757 3.926632 3.505856 8.032514 4.421619 46 H 2.771999 4.808300 4.204387 8.591994 5.104583 47 H 2.697882 4.501955 4.416667 9.466646 5.610885 48 H 3.440267 5.717013 5.413290 10.251250 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407917 1.386167 0.000000 26 C 8.008375 9.046000 9.003603 7.910625 6.707484 27 C 8.683868 9.587467 9.346244 8.140951 7.064467 28 C 10.067087 10.970994 10.707351 9.482116 8.429793 29 C 10.820958 11.824531 11.687961 10.518360 9.384620 30 C 10.294403 11.398305 11.424170 10.348648 9.125595 31 C 8.937422 10.065565 10.151210 9.126047 7.870802 32 H 7.926461 8.358606 8.084676 7.338314 6.851612 33 H 9.043234 9.999689 10.059145 9.171688 8.125470 34 H 5.098521 5.984124 5.823887 4.714517 3.533802 35 H 6.793269 8.061611 8.386629 7.535241 6.162734 36 H 2.942354 4.261478 5.271868 5.280240 4.280310 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872391 3.407504 2.156281 1.083985 2.147816 40 H 3.395018 3.872289 3.391184 2.142870 1.083571 41 H 8.245486 9.034182 8.660977 7.402971 6.428267 42 H 11.899082 12.891578 12.727150 11.537990 10.426072 43 H 11.020425 12.176489 12.285883 11.256868 10.001129 44 H 6.998488 8.151132 8.472234 7.719706 6.495211 45 H 5.339969 6.428705 6.725868 6.025056 4.851131 46 H 6.463413 7.450203 7.320507 6.160251 4.928958 47 H 6.816530 7.973390 8.115810 7.142599 5.826653 48 H 7.844929 8.947023 8.939319 7.825663 6.543516 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571955 5.508168 6.292214 7.062058 7.112965 33 H 3.039456 3.519048 3.894049 3.885995 3.446277 34 H 3.197160 3.608524 4.993065 5.876728 5.635442 35 H 2.757149 4.038903 4.997523 5.053976 4.097897 36 H 7.296657 8.317845 9.606330 10.030241 9.206813 37 H 8.305374 9.121415 10.490003 11.129291 10.478451 38 H 10.017190 10.603381 11.987690 12.810998 12.339058 39 H 8.138869 8.185033 9.473525 10.602749 10.574500 40 H 5.903043 6.145368 7.489153 8.493085 8.325115 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987475 4.922259 4.980828 4.053177 45 H 3.461188 4.469658 5.690329 6.120459 5.429144 46 H 3.332304 3.678799 4.772515 5.478573 5.250830 47 H 4.011282 4.743902 5.668826 5.992897 5.429107 48 H 2.669412 3.205995 3.958341 4.274010 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416055 0.000000 33 H 2.987653 4.161771 0.000000 34 H 4.435528 4.999053 4.917496 0.000000 35 H 2.822258 7.126004 4.727874 3.497593 0.000000 36 H 7.843304 8.811926 8.542843 5.245352 5.211422 37 H 9.099607 8.383429 9.217235 5.628659 6.805509 38 H 10.991837 9.103740 10.832854 7.004685 8.928712 39 H 9.428014 7.387986 9.449273 5.000118 8.073205 40 H 7.128092 6.501644 7.550370 2.758953 5.623681 41 H 3.366856 5.163942 4.095536 3.167668 4.521613 42 H 3.386797 7.822866 4.648127 6.929940 6.061525 43 H 2.135388 7.906580 3.970812 6.557119 4.570427 44 H 2.817156 5.159666 2.705661 3.630501 2.567506 45 H 4.112117 4.598778 3.800783 2.535800 3.068475 46 H 4.260268 7.381385 6.168691 2.655970 3.061226 47 H 4.435388 8.581578 6.759710 3.899533 2.514259 48 H 3.079921 7.835941 5.637737 3.749941 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727124 2.458310 0.000000 39 H 6.290728 4.956590 4.301983 0.000000 40 H 4.746271 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794621 10.072393 7.344513 5.464466 42 H 11.094230 12.212386 13.882497 11.581762 9.514900 43 H 9.715162 11.120604 13.085371 11.535264 9.242354 44 H 5.988233 7.000939 8.947573 8.244549 6.076707 45 H 4.832420 5.444026 7.240907 6.600356 4.559992 46 H 5.819315 6.901123 8.477549 6.381366 4.040942 47 H 5.394053 7.007690 8.907846 7.553434 5.155242 48 H 6.714872 8.126433 9.937837 8.087035 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469894 5.977605 4.533251 0.000000 45 H 4.538869 7.175537 6.084899 1.772509 0.000000 46 H 3.518087 6.438939 6.085560 4.762007 4.407701 47 H 4.912424 6.912927 6.010020 4.911742 4.850898 48 H 3.563373 5.175711 4.578556 4.426070 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5420415096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4995879071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000000164 0.000001614 0.000001106 2 9 0.000000421 0.000001707 0.000000983 3 9 -0.000000851 -0.000000022 -0.000000471 4 8 -0.000000210 0.000000011 -0.000000427 5 7 0.000000709 -0.000000240 0.000000391 6 7 0.000001601 -0.000000536 0.000000014 7 7 0.000001532 -0.000000926 0.000000397 8 7 -0.000000209 -0.000000164 0.000000177 9 7 0.000000712 -0.000003109 -0.000001164 10 6 0.000001673 -0.000001575 -0.000000148 11 6 0.000001567 -0.000000316 -0.000000013 12 6 0.000000916 -0.000000061 0.000000499 13 6 -0.000000012 0.000000163 0.000000430 14 6 -0.000000377 0.000001226 0.000000305 15 6 -0.000001340 0.000001220 0.000000258 16 6 -0.000000600 0.000000622 -0.000000110 17 6 0.000000199 0.000000196 0.000000409 18 6 -0.000000211 0.000000526 0.000000590 19 6 -0.000001694 -0.000002191 -0.000002299 20 6 -0.000000342 -0.000000451 -0.000000448 21 6 0.000000089 -0.000000764 -0.000000117 22 6 -0.000000085 -0.000000992 -0.000000427 23 6 0.000000740 -0.000001770 -0.000000739 24 6 -0.000000177 -0.000001867 -0.000001132 25 6 -0.000000695 -0.000000864 -0.000001177 26 6 -0.000000269 0.000000529 0.000000299 27 6 -0.000000357 0.000000233 0.000000008 28 6 -0.000000733 0.000000645 0.000000083 29 6 -0.000000514 0.000000961 0.000000329 30 6 -0.000000278 0.000001435 0.000000951 31 6 -0.000000304 0.000001422 0.000000299 32 1 0.000001774 -0.000001795 -0.000000242 33 1 0.000001174 0.000000213 0.000000676 34 1 -0.000000267 -0.000000397 -0.000000243 35 1 -0.000000029 0.000001391 0.000000838 36 1 0.000000226 0.000000844 0.000000500 37 1 0.000000786 -0.000000424 0.000000008 38 1 0.000000553 -0.000001321 -0.000000659 39 1 -0.000000825 -0.000001910 -0.000001515 40 1 -0.000000739 -0.000000913 -0.000000769 41 1 -0.000000882 -0.000000155 -0.000000455 42 1 -0.000000609 0.000001148 0.000000364 43 1 0.000000078 0.000001882 0.000001165 44 1 0.000000892 0.000000781 0.000000830 45 1 0.000000971 0.000000252 0.000000229 46 1 -0.000001356 0.000000649 -0.000000102 47 1 -0.000001414 0.000001616 0.000000290 48 1 -0.000001398 0.000001478 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000931 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 0.000001083 RMS 0.000000168 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= -7.91D-11 DEPred=-1.41D-11 R= 5.60D+00 Trust test= 5.60D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00196 0.00368 0.00537 0.00658 Eigenvalues --- 0.00715 0.00905 0.01066 0.01249 0.01360 Eigenvalues --- 0.01632 0.01748 0.01783 0.01899 0.01950 Eigenvalues --- 0.01982 0.02048 0.02068 0.02139 0.02155 Eigenvalues --- 0.02206 0.02220 0.02259 0.02295 0.02358 Eigenvalues --- 0.02465 0.02642 0.02721 0.02929 0.03235 Eigenvalues --- 0.03392 0.03540 0.04159 0.04514 0.04740 Eigenvalues --- 0.04853 0.05195 0.05249 0.05377 0.05611 Eigenvalues --- 0.05641 0.05859 0.06137 0.06609 0.07201 Eigenvalues --- 0.07524 0.08247 0.08611 0.09467 0.10289 Eigenvalues --- 0.10921 0.12594 0.13253 0.13396 0.14366 Eigenvalues --- 0.14566 0.14742 0.15075 0.15270 0.15545 Eigenvalues --- 0.15658 0.15751 0.15798 0.15949 0.16471 Eigenvalues --- 0.16838 0.17753 0.18339 0.19322 0.19787 Eigenvalues --- 0.20652 0.21175 0.21529 0.21836 0.22173 Eigenvalues --- 0.22546 0.23149 0.23427 0.23925 0.24132 Eigenvalues --- 0.24342 0.25032 0.25315 0.26080 0.26698 Eigenvalues --- 0.27004 0.28491 0.29290 0.29496 0.31504 Eigenvalues --- 0.31720 0.32309 0.32853 0.33370 0.33644 Eigenvalues --- 0.33884 0.34363 0.34544 0.34850 0.34987 Eigenvalues --- 0.35275 0.35452 0.35516 0.35564 0.35627 Eigenvalues --- 0.35825 0.35983 0.36350 0.36604 0.37040 Eigenvalues --- 0.37543 0.37954 0.38338 0.39280 0.39427 Eigenvalues --- 0.41570 0.41871 0.42875 0.43425 0.44771 Eigenvalues --- 0.45245 0.45779 0.46537 0.46856 0.47065 Eigenvalues --- 0.47928 0.48678 0.49347 0.49721 0.50305 Eigenvalues --- 0.51531 0.51743 0.52804 0.54805 0.57879 Eigenvalues --- 0.59463 0.66215 1.29900 Eigenvalue 1 is 1.06D-09 Eigenvector: D13 D16 D41 D44 D47 1 0.31831 0.20110 -0.19552 -0.19551 -0.16551 D14 D52 D40 D43 D15 1 0.16315 -0.15101 -0.14512 -0.14511 0.14230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-1.37151770D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24198 0.23249 0.00748 0.31149 0.20655 Iteration 1 RMS(Cart)= 0.00004990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55525 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54128 R9 2.73406 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 -0.00001 -0.00001 2.60702 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04227 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00001 0.00000 2.06056 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95554 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 -0.00002 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00001 0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64569 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 -0.00001 -0.00001 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63365 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00001 0.00001 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 -0.00001 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00001 1.78777 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 -0.00001 -0.00001 2.00962 A10 2.12253 0.00000 0.00000 0.00002 0.00002 2.12255 A11 2.15100 0.00000 0.00000 -0.00001 -0.00001 2.15099 A12 1.92903 0.00000 0.00000 -0.00001 -0.00001 1.92902 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 -0.00002 -0.00001 1.95461 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85874 0.00000 0.00000 0.00000 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00001 0.00001 1.89767 A21 1.91445 0.00000 0.00000 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0.00000 0.00000 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00002 0.00003 -3.13973 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.141723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992095 7.926220 6.673652 2 9 0 -2.014819 10.809425 2.836400 3 9 0 2.403474 9.481173 -0.007370 4 8 0 1.073329 8.394737 4.462015 5 7 0 1.118749 11.163784 5.087819 6 7 0 2.143217 10.900631 5.930200 7 7 0 2.713933 12.533165 4.472707 8 7 0 -0.509834 7.358293 6.485078 9 7 0 3.787433 4.284700 11.983347 10 6 0 3.070924 11.746307 5.522253 11 6 0 1.479670 12.132258 4.227441 12 6 0 -0.105596 10.394839 5.142208 13 6 0 -0.065297 9.168640 4.189067 14 6 0 -1.364271 8.316359 4.369045 15 6 0 -1.369562 7.100429 3.431397 16 6 0 -1.497268 7.857325 5.797604 17 6 0 -2.208365 7.236648 8.038609 18 6 0 -0.889751 7.008742 7.764418 19 6 0 2.997210 4.747664 11.271970 20 6 0 0.110843 6.432165 8.681626 21 6 0 -0.107484 6.402906 10.064229 22 6 0 0.833229 5.848485 10.917192 23 6 0 2.017875 5.320024 10.391891 24 6 0 2.251837 5.352256 9.013038 25 6 0 1.301838 5.905497 8.168710 26 6 0 0.057812 9.654026 2.747337 27 6 0 1.183224 9.330991 1.991428 28 6 0 1.306087 9.807502 0.696363 29 6 0 0.342992 10.607159 0.103586 30 6 0 -0.785401 10.935868 0.846464 31 6 0 -0.906462 10.458320 2.140054 32 1 0 4.037439 11.801930 6.002577 33 1 0 0.820493 12.508929 3.458600 34 1 0 0.916351 7.957435 5.317610 35 1 0 -2.220441 8.952000 4.132429 36 1 0 -2.756624 7.023086 8.943947 37 1 0 -1.010524 6.831405 10.484958 38 1 0 0.658957 5.831196 11.986847 39 1 0 3.171046 4.943632 8.609175 40 1 0 1.477129 5.927217 7.099631 41 1 0 1.958978 8.713431 2.423576 42 1 0 0.474262 10.962696 -0.911108 43 1 0 -1.570778 11.558191 0.434517 44 1 0 -0.944892 11.045768 4.894990 45 1 0 -0.214878 10.059208 6.173896 46 1 0 -0.487645 6.482549 3.612503 47 1 0 -2.263767 6.495503 3.598395 48 1 0 -1.361940 7.422294 2.387637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898208 0.000000 3 F 8.727319 5.419649 0.000000 4 O 4.651722 4.243819 4.788009 0.000000 5 N 5.467698 3.874752 5.517486 2.839245 0.000000 6 N 5.980908 5.183549 6.110429 3.095114 1.352180 7 N 7.656818 5.292436 5.429746 4.451773 2.190475 8 N 2.553374 5.242914 7.426027 2.770092 4.368795 9 N 9.349627 12.645347 13.141384 8.990506 10.099108 10 C 7.258029 5.827206 6.012741 4.043206 2.083040 11 C 6.608433 3.987021 5.080875 3.766856 1.344789 12 C 4.095275 3.022212 5.800722 2.419284 1.446808 13 C 4.035209 2.884878 4.878791 1.403529 2.488035 14 C 2.848373 2.997932 5.891155 2.440631 3.845757 15 C 3.718435 3.811435 5.632839 2.950444 5.044430 16 C 1.733987 4.213251 7.179861 2.946283 4.275513 17 C 1.718386 6.313888 9.541737 4.990262 5.932895 18 C 2.539958 6.324265 8.795393 4.084180 5.335037 19 C 8.192651 11.533613 12.246720 7.961027 9.107082 20 C 3.986525 7.605623 9.489534 4.752177 6.026568 21 C 4.705049 8.677376 10.826715 6.061890 6.995302 22 C 6.079286 9.900581 11.619301 6.943368 7.894017 23 C 6.761461 10.172590 11.207519 6.746070 7.942993 24 C 6.292602 9.280943 9.921628 5.599766 7.103878 25 C 4.975578 7.967575 8.991516 4.470808 6.097130 26 C 5.263382 2.374590 3.622212 2.357372 2.980405 27 C 6.428833 3.623151 2.346649 2.644323 3.598739 28 C 7.598788 4.075785 1.343871 4.028674 4.599944 29 C 7.840663 3.615032 2.350690 4.942075 5.074861 30 C 6.919797 2.342499 3.607506 4.794208 4.654764 31 C 5.595972 1.355222 4.064717 3.683674 3.645336 32 H 8.055173 6.902142 6.646444 4.771608 3.124542 33 H 6.773005 3.363695 4.866835 4.242327 2.133712 34 H 4.137121 4.783514 5.734870 0.973611 3.220938 35 H 2.847014 2.274204 6.228849 3.356797 4.117639 36 H 2.454656 7.224180 10.620494 6.052907 6.858105 37 H 4.432978 8.679498 11.347493 6.562186 7.241023 38 H 6.778596 10.754652 12.658078 7.960311 8.731809 39 H 7.115222 9.727572 9.768485 5.788738 7.436542 40 H 4.914411 7.362391 7.999887 3.634382 5.621161 41 H 6.572364 4.511615 2.587760 2.245256 3.715966 42 H 8.874931 4.501426 2.594901 5.985294 6.036798 43 H 7.357864 2.554773 4.505990 5.763634 5.389094 44 H 4.133553 2.332037 6.139434 3.359858 2.075987 45 H 3.537276 3.865423 6.737800 2.713020 2.044067 46 H 4.210355 4.653650 5.518496 2.610512 5.164399 47 H 3.469094 4.387771 6.610516 3.935625 5.954212 48 H 4.613162 3.478547 4.914610 3.343535 5.238658 6 7 8 9 10 6 N 0.000000 7 N 2.261674 0.000000 8 N 4.460350 6.420406 0.000000 9 N 9.116720 11.207109 7.625250 0.000000 10 C 1.319936 1.359461 5.744870 9.896197 0.000000 11 C 2.203767 1.320714 5.643208 11.272268 2.087483 12 C 2.435963 3.601446 3.344745 9.964470 3.472921 13 C 3.302857 4.373168 2.957471 9.972321 4.272895 14 C 4.627973 5.867193 2.474984 10.038521 5.724106 15 C 5.746752 6.875601 3.182859 10.375874 6.758238 16 C 4.746833 6.430634 1.302567 8.885670 6.005696 17 C 6.066830 8.062120 2.305051 7.760447 7.385118 18 C 5.264033 7.371644 1.379577 6.862639 6.569533 19 C 8.192851 10.340418 6.482984 1.159674 9.057908 20 C 5.627439 7.855779 2.463285 5.387976 6.854474 21 C 6.510405 8.763880 3.726254 4.831168 7.699595 22 C 7.218749 9.473826 4.871034 3.508480 8.300419 23 C 7.146018 9.356850 5.080063 2.595374 8.131384 24 C 6.348239 8.508442 4.247539 3.510053 7.330782 25 C 5.538069 7.718836 2.868342 4.832869 6.651952 26 C 4.004192 4.280342 4.423044 11.315636 4.599635 27 C 4.347330 4.330558 5.191423 11.492841 4.675883 28 C 5.411910 4.865393 6.542585 12.808374 5.492070 29 C 6.105437 5.331049 7.211511 13.891234 6.172619 30 C 5.867062 5.286430 6.683483 13.754236 6.114823 31 C 4.884812 4.780535 5.352263 12.531427 5.377525 32 H 2.098966 2.151016 6.376238 9.609416 1.080720 33 H 3.231876 2.148049 6.120326 12.211142 3.147172 34 H 3.246978 4.988233 1.938029 8.134135 4.363441 35 H 5.105943 6.106438 3.316781 10.932298 6.143151 36 H 6.937324 8.959908 3.347606 7.717603 8.244824 37 H 6.873899 9.084537 4.065383 5.634826 8.089680 38 H 8.036490 10.276265 5.828170 3.489845 9.088295 39 H 6.612047 8.655653 4.887868 3.492729 7.470977 40 H 5.152289 7.215883 2.524614 5.646773 6.236194 41 H 4.136931 4.399917 4.942392 10.693275 4.476222 42 H 7.042212 6.038871 8.286359 14.894284 6.981750 43 H 6.665484 5.967940 7.441373 14.662523 6.889546 44 H 3.260236 3.972112 4.039199 10.878959 4.124438 45 H 2.515550 4.194335 2.734734 9.116642 3.750658 46 H 5.640265 6.899276 3.003183 9.652868 6.634584 47 H 6.653117 7.873709 3.486205 10.574124 7.728590 48 H 6.077393 6.861579 4.185595 11.333057 6.940691 11 12 13 14 15 11 C 0.000000 12 C 2.523588 0.000000 13 C 3.342369 1.553598 0.000000 14 C 4.761212 2.549926 1.564004 0.000000 15 C 5.837047 3.921431 2.559818 1.535480 0.000000 16 C 5.440830 2.967368 2.521404 1.506380 2.487596 17 C 7.217590 4.773358 4.810853 3.917138 4.684928 18 C 6.661440 4.353910 4.257700 3.669275 4.360469 19 C 10.317972 8.893367 8.893340 8.911143 9.277865 20 C 7.362371 5.317622 5.263307 4.931987 5.495732 21 C 8.331424 6.337336 6.493735 6.138072 6.787771 22 C 9.200895 7.409532 7.556351 7.334686 7.902959 23 C 9.203078 7.604081 7.591210 7.529382 7.943113 24 C 8.334663 6.780004 6.573019 6.590053 6.879342 25 C 7.371417 5.594173 5.324914 5.230472 5.568336 26 C 3.217767 2.512153 1.526218 2.538033 3.004363 27 C 3.596489 3.566545 2.532742 3.629363 3.683156 28 C 4.231210 4.701420 3.806287 4.779426 4.686978 29 C 4.541381 5.063005 4.350540 5.133873 5.128774 30 C 4.241804 4.382723 3.848979 4.427810 4.661943 31 C 3.585092 3.107788 2.563063 3.125059 3.627322 32 H 3.130879 4.459246 5.201488 6.632955 7.612538 33 H 1.080514 2.856843 3.532101 4.814535 5.835148 34 H 4.351431 2.648788 1.924645 2.495964 3.085069 35 H 4.879949 2.752092 2.166746 1.092270 2.154938 36 H 8.142190 5.731482 5.869883 4.953880 5.684904 37 H 8.570684 6.485517 6.781914 6.303539 7.067814 38 H 10.029225 8.261989 8.512840 8.264405 8.883781 39 H 8.587007 7.243749 6.918234 7.065627 7.216528 40 H 6.837545 5.127979 4.621394 4.608432 4.789156 41 H 3.895131 3.805333 2.724310 3.871240 3.833622 42 H 5.365017 6.107482 5.433374 6.185736 6.097061 43 H 4.901129 5.065817 4.698199 5.102219 5.375261 44 H 2.739450 1.090524 2.189892 2.811080 4.229439 45 H 3.310245 1.090400 2.180603 2.759730 4.196304 46 H 6.013958 4.218053 2.779548 2.168799 1.091949 47 H 6.795737 4.716554 3.511101 2.172214 1.092441 48 H 5.800292 4.242886 2.824209 2.173784 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226550 1.365967 0.000000 19 C 7.735568 6.614203 5.702970 0.000000 20 C 3.596482 2.537595 1.474754 4.228303 0.000000 21 C 4.717089 3.035122 2.503620 3.719891 1.400041 22 C 5.973009 4.411862 3.775558 2.453669 2.420802 23 C 6.316771 5.203122 4.267279 1.435700 2.792604 24 C 5.538066 4.939013 3.764648 2.454361 2.420722 25 C 4.155330 3.756383 2.486697 3.720899 1.399618 26 C 3.866593 6.243143 5.750348 10.265565 6.752702 27 C 4.883002 7.242758 6.558771 10.508372 7.369663 28 C 6.138783 8.536349 7.912785 11.845055 8.751339 29 C 6.585590 8.990793 8.553163 12.888420 9.542915 30 C 5.873497 8.211943 7.955582 12.700126 9.081649 31 C 4.526799 6.845954 6.597980 11.456097 7.748354 32 H 6.799626 7.999831 7.096191 8.866299 7.171459 33 H 5.699156 7.612320 7.191457 11.226045 8.044293 34 H 2.462920 4.205618 3.185732 7.077218 3.780462 35 H 2.119929 4.266242 4.328779 9.791495 5.699091 36 H 3.490187 1.079738 2.208328 6.610889 2.939450 37 H 4.822936 2.753846 2.728987 4.585117 2.160755 38 H 6.860119 5.077934 4.649089 2.674419 3.403834 39 H 6.179620 5.875502 4.633397 2.675649 3.403795 40 H 3.777252 4.022332 2.685844 4.594606 2.150446 41 H 4.905367 7.146764 6.288546 9.751888 6.912522 42 H 7.650953 10.058696 9.631149 13.907526 10.615004 43 H 6.516481 8.769520 8.653827 13.590445 9.854887 44 H 3.359465 5.097853 4.953204 9.791433 6.061230 45 H 2.575734 3.926575 3.505788 8.032457 4.421565 46 H 2.772006 4.808322 4.204398 8.591943 5.104579 47 H 2.697888 4.501985 4.416682 9.466604 5.610884 48 H 3.440267 5.717026 5.413295 10.251206 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407726 1.399499 0.000000 24 C 2.788416 2.425798 1.398933 0.000000 25 C 2.413834 2.788727 2.407908 1.386169 0.000000 26 C 8.008372 9.045990 9.003590 7.910624 6.707485 27 C 8.683877 9.587471 9.346244 8.140962 7.064481 28 C 10.067094 10.970996 10.707351 9.482127 8.429806 29 C 10.820956 11.824525 11.687953 10.518366 9.384628 30 C 10.294392 11.398289 11.424152 10.348645 9.125595 31 C 8.937411 10.065548 10.151190 9.126042 7.870799 32 H 7.926340 8.358464 8.084543 7.338225 6.851538 33 H 9.043173 9.999613 10.059056 9.171612 8.125401 34 H 5.098548 5.984137 5.823884 4.714516 3.533811 35 H 6.793285 8.061620 8.386622 7.535235 6.162726 36 H 2.942380 4.261505 5.271888 5.280259 4.280317 37 H 1.084484 2.133631 3.385872 3.872651 3.401371 38 H 2.147265 1.083897 2.156812 3.407373 3.872595 39 H 3.872392 3.407505 2.156282 1.083985 2.147821 40 H 3.395014 3.872283 3.391175 2.142867 1.083572 41 H 8.245506 9.034199 8.660989 7.402991 6.428289 42 H 11.899081 12.891574 12.727147 11.538001 10.426084 43 H 11.020415 12.176472 12.285864 11.256866 10.001131 44 H 6.998461 8.151097 8.472193 7.719680 6.495185 45 H 5.339922 6.428652 6.725811 6.025015 4.851085 46 H 6.463407 7.450183 7.320464 6.160203 4.928920 47 H 6.816535 7.973381 8.115774 7.142552 5.826613 48 H 7.844927 8.947008 8.939283 7.825623 6.543484 26 27 28 29 30 26 C 0.000000 27 C 1.393665 0.000000 28 C 2.405876 1.385407 0.000000 29 C 2.824749 2.428692 1.385059 0.000000 30 C 2.442835 2.786047 2.381189 1.390391 0.000000 31 C 1.394814 2.379023 2.720879 2.393844 1.384226 32 H 5.572029 5.508302 6.292371 7.062189 7.113041 33 H 3.039416 3.519013 3.894029 3.885982 3.446255 34 H 3.197157 3.608512 4.993052 5.876719 5.635438 35 H 2.757129 4.038868 4.997483 5.053941 4.097882 36 H 7.296634 8.317833 9.606313 10.030213 9.206781 37 H 8.305378 9.121431 10.490016 11.129295 10.478447 38 H 10.017183 10.603387 11.987695 12.810994 12.339043 39 H 8.138869 8.185043 9.473537 10.602758 10.574500 40 H 5.903053 6.145388 7.489173 8.493101 8.325126 41 H 2.145686 1.081631 2.146281 3.402935 3.867573 42 H 3.907719 3.404380 2.147177 1.083163 2.162529 43 H 3.409881 3.868969 3.377843 2.162520 1.083422 44 H 2.748595 3.987482 4.922264 4.980821 4.053157 45 H 3.461191 4.469679 5.690348 6.120468 5.429140 46 H 3.332312 3.678764 4.772490 5.478582 5.250874 47 H 4.011271 4.743847 5.668773 5.992879 5.429137 48 H 2.669402 3.205927 3.958282 4.273997 3.879795 31 32 33 34 35 31 C 0.000000 32 H 6.416115 0.000000 33 H 2.987630 4.161778 0.000000 34 H 4.435531 4.999051 4.917438 0.000000 35 H 2.822251 7.126052 4.727904 3.497610 0.000000 36 H 7.843271 8.811827 8.542790 5.245386 5.211421 37 H 9.099603 8.383304 9.217190 5.628701 6.805545 38 H 10.991823 9.103587 10.832784 7.004704 8.928731 39 H 9.428011 7.387912 9.449192 5.000106 8.073190 40 H 7.128100 6.501613 7.550312 2.758959 5.623666 41 H 3.366863 5.164114 4.095513 3.167654 4.521574 42 H 3.386795 7.823016 4.648124 6.929932 6.061484 43 H 2.135389 7.906630 3.970789 6.557122 4.570432 44 H 2.817135 5.159665 2.705668 3.630514 2.567566 45 H 4.112112 4.598764 3.800784 2.535814 3.068514 46 H 4.260314 7.381372 6.168643 2.655914 3.061224 47 H 4.435421 8.581577 6.759696 3.899499 2.514248 48 H 3.079969 7.835962 5.637715 3.749897 2.474130 36 37 38 39 40 36 H 0.000000 37 H 2.336733 0.000000 38 H 4.727160 2.458304 0.000000 39 H 6.290745 4.956589 4.301979 0.000000 40 H 4.746272 4.297256 4.956159 2.472957 0.000000 41 H 8.222494 8.794648 10.072413 7.344531 5.464491 42 H 11.094199 12.212390 13.882495 11.581777 9.514921 43 H 9.715133 11.120600 13.085356 11.535264 9.242367 44 H 5.988188 7.000921 8.947544 8.244524 6.076693 45 H 4.832358 5.443989 7.240862 6.600317 4.559959 46 H 5.819342 6.901140 8.477535 6.381302 4.040890 47 H 5.394087 7.007724 8.907848 7.553371 5.155183 48 H 6.714887 8.126453 9.937830 8.086982 5.700742 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950575 2.519426 0.000000 44 H 4.469915 5.977598 4.533226 0.000000 45 H 4.538906 7.175548 6.084890 1.772518 0.000000 46 H 3.518003 6.438947 6.085632 4.762018 4.407678 47 H 4.912329 6.912904 6.010089 4.911772 4.850891 48 H 3.563260 5.175694 4.578639 4.426094 4.754453 46 47 48 46 H 0.000000 47 H 1.776226 0.000000 48 H 1.774207 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729804 0.0655230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5444859620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5020323502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000053 0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000205 0.000000695 0.000002556 2 9 -0.000001912 0.000001547 0.000002186 3 9 -0.000000909 0.000000513 -0.000000667 4 8 0.000000002 -0.000000524 0.000000363 5 7 -0.000008788 -0.000000709 0.000003459 6 7 0.000004634 -0.000004561 0.000004165 7 7 0.000000137 0.000000161 0.000002723 8 7 0.000000552 0.000001996 -0.000005990 9 7 -0.000000934 -0.000003650 -0.000000877 10 6 0.000001229 0.000002266 -0.000006334 11 6 0.000009421 0.000000005 -0.000004007 12 6 0.000003473 -0.000002105 0.000000878 13 6 -0.000002393 -0.000001192 0.000001786 14 6 0.000003665 0.000005183 -0.000000410 15 6 -0.000001580 -0.000003469 -0.000002564 16 6 -0.000000304 0.000000487 0.000001851 17 6 0.000001662 0.000001689 -0.000000108 18 6 -0.000005308 -0.000002859 0.000005038 19 6 0.000001849 -0.000001317 -0.000002209 20 6 -0.000000146 -0.000000955 -0.000007533 21 6 -0.000001317 0.000001928 0.000004765 22 6 0.000000101 -0.000002503 0.000001033 23 6 0.000002645 -0.000005187 0.000002339 24 6 -0.000002928 0.000001268 -0.000003740 25 6 0.000003351 -0.000002669 -0.000002459 26 6 0.000003436 0.000000319 -0.000003675 27 6 -0.000004810 0.000000760 0.000001836 28 6 -0.000003244 0.000001380 -0.000001755 29 6 0.000001672 0.000000338 0.000000806 30 6 -0.000001032 0.000001485 0.000000053 31 6 0.000004615 0.000001103 0.000001011 32 1 0.000000040 -0.000002725 -0.000000184 33 1 0.000001267 0.000001147 0.000001208 34 1 -0.000000977 0.000000557 0.000000256 35 1 0.000000367 0.000001987 0.000002312 36 1 0.000001123 0.000000438 0.000000614 37 1 -0.000001327 0.000000442 -0.000000206 38 1 0.000000104 -0.000000843 -0.000000786 39 1 -0.000001070 -0.000002295 -0.000001612 40 1 -0.000001500 0.000000001 0.000000031 41 1 -0.000000553 0.000000244 0.000000558 42 1 0.000000351 0.000001094 0.000000416 43 1 -0.000001043 0.000001563 0.000001214 44 1 0.000001307 0.000000924 0.000001788 45 1 0.000000433 0.000001309 -0.000001549 46 1 -0.000002389 0.000002113 -0.000000292 47 1 -0.000001768 0.000001478 0.000000358 48 1 -0.000001002 0.000001144 0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009421 RMS 0.000002513 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 0.000005852 RMS 0.000001232 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= 1.03D-09 DEPred=-3.14D-11 R=-3.29D+01 Trust test=-3.29D+01 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00216 0.00370 0.00419 0.00678 Eigenvalues --- 0.00749 0.00860 0.01000 0.01170 0.01262 Eigenvalues --- 0.01575 0.01672 0.01769 0.01824 0.01927 Eigenvalues --- 0.01976 0.02038 0.02094 0.02115 0.02137 Eigenvalues --- 0.02176 0.02210 0.02231 0.02313 0.02358 Eigenvalues --- 0.02428 0.02504 0.02578 0.02731 0.02941 Eigenvalues --- 0.03298 0.03568 0.03878 0.04378 0.04522 Eigenvalues --- 0.04546 0.04949 0.05035 0.05357 0.05389 Eigenvalues --- 0.05703 0.05817 0.06135 0.06759 0.06816 Eigenvalues --- 0.07250 0.07938 0.08714 0.09461 0.09726 Eigenvalues --- 0.11526 0.12457 0.13504 0.13972 0.14471 Eigenvalues --- 0.14660 0.14795 0.15013 0.15199 0.15496 Eigenvalues --- 0.15740 0.15758 0.15833 0.15947 0.16423 Eigenvalues --- 0.17042 0.17619 0.18109 0.18598 0.19491 Eigenvalues --- 0.20336 0.20965 0.21382 0.21652 0.22124 Eigenvalues --- 0.22436 0.22782 0.23322 0.23674 0.23910 Eigenvalues --- 0.24111 0.24812 0.25199 0.25802 0.26996 Eigenvalues --- 0.27829 0.28241 0.28865 0.29806 0.30880 Eigenvalues --- 0.31086 0.31829 0.32724 0.32971 0.33689 Eigenvalues --- 0.33798 0.34202 0.34699 0.34890 0.34984 Eigenvalues --- 0.35328 0.35432 0.35566 0.35594 0.35625 Eigenvalues --- 0.35953 0.35966 0.36274 0.36440 0.36652 Eigenvalues --- 0.37278 0.37710 0.38164 0.38901 0.39410 Eigenvalues --- 0.40631 0.41681 0.42860 0.43094 0.44082 Eigenvalues --- 0.44760 0.45286 0.45819 0.46374 0.46739 Eigenvalues --- 0.47989 0.48550 0.49097 0.49619 0.50122 Eigenvalues --- 0.51428 0.51691 0.52755 0.53848 0.58273 Eigenvalues --- 0.59137 0.64846 1.28410 Eigenvalue 1 is 4.40D-09 Eigenvector: D73 D74 D75 D76 D52 1 -0.36425 -0.34798 -0.27808 -0.26181 0.14741 D60 D46 D54 D50 D61 1 -0.14072 -0.14047 -0.13692 0.13378 -0.13181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-7.25284215D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00911 0.42193 0.94341 0.06203 -0.43648 Iteration 1 RMS(Cart)= 0.00006759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00001 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55525 0.00000 0.00002 0.00000 0.00001 2.55526 R8 2.54128 0.00001 0.00001 0.00000 0.00002 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 -0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00001 0.00000 2.46150 R14 2.60702 0.00000 0.00001 0.00000 0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04227 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06056 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95554 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88415 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00001 0.00000 2.06349 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 -0.00001 0.00000 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64569 0.00001 0.00001 0.00000 0.00001 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00001 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00001 0.00000 0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00001 0.00000 2.61948 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 2.63365 0.00000 -0.00001 0.00000 -0.00001 2.63363 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 -0.00001 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 -0.00001 0.00000 -0.00001 1.86267 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11098 0.00000 0.00000 0.00001 0.00001 2.11099 A5 2.25741 0.00000 0.00001 0.00000 0.00000 2.25741 A6 1.78777 0.00000 -0.00001 0.00000 0.00000 1.78777 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00962 0.00000 0.00001 0.00000 0.00001 2.00963 A10 2.12255 0.00000 -0.00002 0.00000 -0.00001 2.12254 A11 2.15099 0.00000 0.00001 -0.00001 0.00000 2.15099 A12 1.92902 0.00000 0.00001 0.00000 0.00001 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95461 0.00000 0.00001 0.00001 0.00002 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00001 0.00001 0.00001 1.85874 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89767 0.00000 -0.00001 0.00001 -0.00001 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92936 0.00000 0.00000 0.00000 0.00001 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91554 0.00000 -0.00001 0.00000 -0.00001 1.91553 A25 1.90776 0.00000 -0.00001 0.00001 0.00000 1.90776 A26 1.92731 0.00000 0.00001 -0.00001 0.00000 1.92731 A27 1.94348 0.00000 0.00001 -0.00001 0.00000 1.94349 A28 1.92678 0.00000 0.00001 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00001 0.00001 0.00001 1.90272 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92200 0.00000 -0.00001 0.00000 -0.00001 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89907 0.00000 0.00001 0.00000 0.00001 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00001 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00001 2.14496 A41 2.15356 0.00000 -0.00001 0.00000 -0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00001 1.92601 A43 2.11042 0.00000 0.00001 0.00000 0.00001 2.11042 A44 2.24654 0.00000 -0.00001 0.00000 -0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11362 0.00000 -0.00001 0.00000 -0.00001 2.11361 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07672 0.00000 0.00001 0.00000 0.00001 2.07673 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 -0.00001 0.00000 -0.00001 2.09986 A56 2.09496 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00001 0.00000 0.00001 2.09360 A59 2.09767 0.00000 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0.00001 0.00002 0.00728 D86 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11542 D88 0.01637 0.00000 -0.00001 0.00000 -0.00001 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00095 0.00000 0.00001 -0.00001 0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13086 0.00000 0.00002 0.00000 0.00002 -3.13084 D93 3.14087 0.00000 0.00000 -0.00001 -0.00002 3.14085 D94 0.00208 0.00000 0.00001 -0.00001 0.00000 0.00208 D95 -0.00454 0.00000 -0.00002 -0.00001 -0.00002 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 -0.00001 3.13985 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D98 -3.13564 0.00000 0.00000 0.00001 0.00000 -3.13564 D99 3.13873 0.00000 -0.00001 0.00001 0.00000 3.13873 D100 0.00314 0.00000 -0.00001 0.00000 -0.00001 0.00313 D101 -3.10887 0.00000 0.00001 0.00000 0.00001 -3.10887 D102 0.02628 0.00000 -0.00001 0.00000 -0.00001 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13657 0.00000 -0.00002 0.00000 -0.00002 3.13655 D105 -0.02328 0.00000 -0.00001 0.00000 -0.00001 -0.02329 D106 3.10758 0.00000 0.00001 0.00000 0.00001 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00192 0.00000 0.00001 0.00000 0.00002 -0.00190 D109 3.13970 0.00000 -0.00001 0.00002 0.00000 3.13970 D110 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D111 0.00460 0.00000 0.00001 0.00001 0.00002 0.00462 D112 -3.13511 0.00000 0.00002 -0.00001 0.00001 -3.13510 D113 -3.14071 0.00000 0.00000 -0.00001 -0.00001 -3.14072 D114 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D115 -0.00101 0.00000 -0.00001 0.00001 0.00000 -0.00100 D116 3.13971 0.00000 0.00000 0.00001 0.00000 3.13971 D117 0.00055 0.00000 0.00002 -0.00001 0.00001 0.00056 D118 3.14119 0.00000 0.00002 -0.00001 0.00001 3.14120 D119 -3.14016 0.00000 0.00002 -0.00001 0.00001 -3.14015 D120 0.00048 0.00000 0.00002 -0.00001 0.00001 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00094 0.00000 -0.00002 0.00001 -0.00002 0.00092 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.111793D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926211 6.673695 2 9 0 -2.014825 10.809394 2.836340 3 9 0 2.403558 9.481143 -0.007295 4 8 0 1.073315 8.394756 4.462078 5 7 0 1.118716 11.163861 5.087804 6 7 0 2.143222 10.900721 5.930154 7 7 0 2.713880 12.533255 4.472632 8 7 0 -0.509838 7.358285 6.485082 9 7 0 3.787399 4.284608 11.983367 10 6 0 3.070903 11.746407 5.522168 11 6 0 1.479625 12.132319 4.227390 12 6 0 -0.105605 10.394885 5.142208 13 6 0 -0.065301 9.168663 4.189096 14 6 0 -1.364285 8.316408 4.369076 15 6 0 -1.369618 7.100484 3.431409 16 6 0 -1.497277 7.857344 5.797631 17 6 0 -2.208357 7.236601 8.038625 18 6 0 -0.889753 7.008689 7.764417 19 6 0 2.997216 4.747601 11.271966 20 6 0 0.110851 6.432110 8.681608 21 6 0 -0.107451 6.402903 10.064224 22 6 0 0.833259 5.848471 10.917189 23 6 0 2.017891 5.319968 10.391887 24 6 0 2.251836 5.352181 9.013027 25 6 0 1.301835 5.905410 8.168691 26 6 0 0.057831 9.654018 2.747351 27 6 0 1.183263 9.330986 1.991480 28 6 0 1.306150 9.807473 0.696406 29 6 0 0.343057 10.607097 0.103585 30 6 0 -0.785365 10.935803 0.846427 31 6 0 -0.906441 10.458291 2.140027 32 1 0 4.037423 11.802047 6.002476 33 1 0 0.820418 12.509007 3.458581 34 1 0 0.916314 7.957485 5.317686 35 1 0 -2.220443 8.952078 4.132495 36 1 0 -2.756602 7.023007 8.943962 37 1 0 -1.010481 6.831432 10.484946 38 1 0 0.658998 5.831217 11.986846 39 1 0 3.171032 4.943532 8.609160 40 1 0 1.477114 5.927110 7.099610 41 1 0 1.959017 8.713458 2.423672 42 1 0 0.474355 10.962609 -0.911115 43 1 0 -1.570753 11.558094 0.434450 44 1 0 -0.944915 11.045791 4.894978 45 1 0 -0.214891 10.059271 6.173899 46 1 0 -0.487695 6.482602 3.612488 47 1 0 -2.263823 6.495563 3.598426 48 1 0 -1.362018 7.422360 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898276 0.000000 3 F 8.727347 5.419651 0.000000 4 O 4.651709 4.243832 4.788015 0.000000 5 N 5.467746 3.874767 5.517463 2.839285 0.000000 6 N 5.980979 5.183568 6.110342 3.095126 1.352186 7 N 7.656876 5.292428 5.429680 4.451824 2.190485 8 N 2.553379 5.242943 7.425992 2.770052 4.368865 9 N 9.349626 12.645424 13.141346 8.990514 10.099246 10 C 7.258095 5.827204 6.012631 4.043231 2.083043 11 C 6.608487 3.987021 5.080841 3.766902 1.344798 12 C 4.095323 3.022245 5.800707 2.419286 1.446805 13 C 4.035230 2.884890 4.878791 1.403530 2.488049 14 C 2.848387 2.997910 5.891170 2.440631 3.845758 15 C 3.718426 3.811353 5.632858 2.950482 5.044451 16 C 1.733992 4.213277 7.179861 2.946261 4.275550 17 C 1.718386 6.313959 9.541727 4.990228 5.932969 18 C 2.539958 6.324325 8.795364 4.084147 5.335134 19 C 8.192653 11.533675 12.246655 7.961011 9.107195 20 C 3.986524 7.605674 9.489476 4.752131 6.026665 21 C 4.705036 8.677416 10.826644 6.061825 6.995353 22 C 6.079278 9.900629 11.619229 6.943316 7.894085 23 C 6.761470 10.172654 11.207458 6.746049 7.943104 24 C 6.292613 9.281004 9.921570 5.599759 7.104010 25 C 4.975594 7.967638 8.991463 4.470798 6.097270 26 C 5.263419 2.374598 3.622209 2.357380 2.980407 27 C 6.428856 3.623154 2.346651 2.644328 3.598725 28 C 7.598822 4.075786 1.343872 4.028681 4.599923 29 C 7.840713 3.615035 2.350688 4.942084 5.074848 30 C 6.919855 2.342500 3.607507 4.794220 4.654763 31 C 5.596030 1.355226 4.064715 3.683685 3.645337 32 H 8.055238 6.902137 6.646311 4.771624 3.124542 33 H 6.773055 3.363699 4.866887 4.242408 2.133722 34 H 4.137082 4.783518 5.734880 0.973612 3.220972 35 H 2.847026 2.274185 6.228897 3.356796 4.117594 36 H 2.454659 7.224266 10.620485 6.052870 6.858186 37 H 4.432944 8.679520 11.347411 6.562097 7.241033 38 H 6.778577 10.754690 12.657997 7.960246 8.731851 39 H 7.115238 9.727636 9.768430 5.788752 7.436696 40 H 4.914438 7.362460 7.999847 3.634406 5.621332 41 H 6.572368 4.511613 2.587771 2.245248 3.715936 42 H 8.874986 4.501433 2.594891 5.985301 6.036782 43 H 7.357919 2.554765 4.505997 5.763644 5.389097 44 H 4.133593 2.332077 6.139436 3.359858 2.075980 45 H 3.537321 3.865456 6.737779 2.713008 2.044071 46 H 4.210349 4.653564 5.518462 2.610534 5.164426 47 H 3.469066 4.387700 6.610549 3.935647 5.954227 48 H 4.613153 3.478430 4.914665 3.343597 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460439 6.420484 0.000000 9 N 9.116888 11.207308 7.625279 0.000000 10 C 1.319936 1.359457 5.744956 9.896408 0.000000 11 C 2.203770 1.320711 5.643274 11.272426 2.087474 12 C 2.435970 3.601451 3.344795 9.964559 3.472922 13 C 3.302859 4.373181 2.957471 9.972359 4.272894 14 C 4.627984 5.867192 2.474986 10.038560 5.724108 15 C 5.746788 6.875616 3.182860 10.375932 6.758262 16 C 4.746887 6.430677 1.302568 8.885695 6.005744 17 C 6.066931 8.062212 2.305053 7.760434 7.385221 18 C 5.264159 7.371760 1.379583 6.862646 6.569661 19 C 8.192993 10.340581 6.483005 1.159674 9.058084 20 C 5.627567 7.855903 2.463288 5.387984 6.854613 21 C 6.510486 8.763962 3.726249 4.831163 7.699691 22 C 7.218847 9.473932 4.871039 3.508468 8.300539 23 C 7.146158 9.357002 5.080087 2.595368 8.131551 24 C 6.348401 8.508613 4.247565 3.510069 7.330968 25 C 5.538240 7.719005 2.868370 4.832885 6.652137 26 C 4.004167 4.280326 4.423039 11.315663 4.599599 27 C 4.347268 4.330523 5.191396 11.492835 4.675810 28 C 5.411838 4.865333 6.542561 12.808361 5.491975 29 C 6.105384 5.330991 7.211498 13.891241 6.172538 30 C 5.867038 5.286391 6.683485 13.754272 6.114772 31 C 4.884798 4.780507 5.352273 12.531474 5.377490 32 H 2.098957 2.151013 6.376324 9.609654 1.080718 33 H 3.231883 2.148042 6.120394 12.211294 3.147164 34 H 3.247007 4.988289 1.937979 8.134154 4.363484 35 H 5.105914 6.106395 3.316777 10.932321 6.143111 36 H 6.937433 8.960011 3.347604 7.717561 8.244938 37 H 6.873942 9.084579 4.065357 5.634823 8.089737 38 H 8.036561 10.276345 5.828167 3.489828 9.088389 39 H 6.612229 8.655851 4.887898 3.492758 7.471188 40 H 5.152488 7.216076 2.524656 5.646796 6.236402 41 H 4.136842 4.399875 4.942346 10.693244 4.476131 42 H 7.042152 6.038802 8.286345 14.894281 6.981657 43 H 6.665471 5.967908 7.441375 14.662566 6.889507 44 H 3.260249 3.972116 4.039236 10.879047 4.124443 45 H 2.515581 4.194354 2.734803 9.116741 3.750684 46 H 5.640308 6.899299 3.003182 9.652938 6.634617 47 H 6.653150 7.873721 3.486192 10.574159 7.728612 48 H 6.077418 6.861583 4.185598 11.333124 6.940703 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553599 0.000000 14 C 4.761206 2.549917 1.563999 0.000000 15 C 5.837049 3.921434 2.559824 1.535487 0.000000 16 C 5.440866 2.967397 2.521408 1.506385 2.487597 17 C 7.217672 4.773422 4.810866 3.917145 4.684917 18 C 6.661539 4.353986 4.257714 3.669284 4.360464 19 C 10.318100 8.893438 8.893359 8.911170 9.277910 20 C 7.362472 5.317687 5.263309 4.931991 5.495735 21 C 8.331486 6.337363 6.493715 6.138065 6.787777 22 C 9.200976 7.409572 7.556343 7.334691 7.902980 23 C 9.203200 7.604154 7.591229 7.529410 7.943155 24 C 8.334801 6.780091 6.573049 6.590087 6.879386 25 C 7.371557 5.594271 5.324946 5.230504 5.568366 26 C 3.217762 2.512157 1.526224 2.538033 3.004345 27 C 3.596469 3.566531 2.532740 3.629371 3.683170 28 C 4.231175 4.701410 3.806289 4.779436 4.686979 29 C 4.541350 5.063008 4.350546 5.133877 5.128743 30 C 4.241785 4.382739 3.848988 4.427803 4.661884 31 C 3.585076 3.107804 2.563073 3.125051 3.627268 32 H 3.130869 4.459243 5.201481 6.632958 7.612567 33 H 1.080516 2.856856 3.532145 4.814542 5.835162 34 H 4.351472 2.648779 1.924639 2.495960 3.085122 35 H 4.879902 2.752045 2.166738 1.092270 2.154954 36 H 8.142282 5.731552 5.869898 4.953889 5.684889 37 H 8.570709 6.485511 6.781869 6.303506 7.067796 38 H 10.029282 8.262007 8.512818 8.264398 8.883796 39 H 8.587167 7.243850 6.918277 7.065671 7.216582 40 H 6.837711 5.128103 4.621451 4.608483 4.789195 41 H 3.895102 3.805298 2.724296 3.871251 3.833671 42 H 5.364980 6.107485 5.433380 6.185741 6.097029 43 H 4.901115 5.065836 4.698205 5.102199 5.375175 44 H 2.739455 1.090524 2.189887 2.811046 4.229404 45 H 3.310259 1.090398 2.180597 2.759721 4.196316 46 H 6.013964 4.218056 2.779535 2.168797 1.091951 47 H 6.795735 4.716553 3.511104 2.172221 1.092440 48 H 5.800283 4.242882 2.824224 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226555 1.365961 0.000000 19 C 7.735587 6.614197 5.702977 0.000000 20 C 3.596484 2.537590 1.474752 4.228311 0.000000 21 C 4.717078 3.035112 2.503615 3.719895 1.400048 22 C 5.973009 4.411855 3.775559 2.453668 2.420811 23 C 6.316793 5.203123 4.267291 1.435695 2.792617 24 C 5.538092 4.939010 3.764655 2.454366 2.420723 25 C 4.155358 3.756386 2.486709 3.720907 1.399621 26 C 3.866602 6.243164 5.750359 10.265572 6.752697 27 C 4.883001 7.242754 6.558754 10.508342 7.369624 28 C 6.138787 8.536353 7.912772 11.845018 8.751301 29 C 6.585600 8.990818 8.553169 12.888405 9.542899 30 C 5.873513 8.211986 7.955608 12.700142 9.081659 31 C 4.526818 6.846001 6.598014 11.456126 7.748374 32 H 6.799673 7.999935 7.096321 8.866496 7.171606 33 H 5.699196 7.612394 7.191551 11.226168 8.044388 34 H 2.462884 4.205562 3.185684 7.077213 3.780412 35 H 2.119927 4.266247 4.328782 9.791508 5.699089 36 H 3.490189 1.079736 2.208315 6.610861 2.939435 37 H 4.822902 2.753825 2.728969 4.585126 2.160757 38 H 6.860109 5.077921 4.649084 2.674423 3.403841 39 H 6.179653 5.875500 4.633405 2.675656 3.403795 40 H 3.777295 4.022339 2.685860 4.594616 2.150446 41 H 4.905354 7.146734 6.288504 9.751830 6.912455 42 H 7.650966 10.058723 9.631153 13.907501 10.614984 43 H 6.516491 8.769567 8.653857 13.590470 9.854903 44 H 3.359477 5.097915 4.953273 9.791505 6.061293 45 H 2.575766 3.926649 3.505885 8.032543 4.421653 46 H 2.772007 4.808313 4.204394 8.591997 5.104585 47 H 2.697877 4.501953 4.416655 9.466631 5.610869 48 H 3.440269 5.717016 5.413292 10.251256 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407735 1.399503 0.000000 24 C 2.788417 2.425798 1.398937 0.000000 25 C 2.413842 2.788736 2.407920 1.386170 0.000000 26 C 8.008352 9.045979 9.003597 7.910636 6.707498 27 C 8.683824 9.587423 9.346213 8.140937 7.064457 28 C 10.067044 10.970949 10.707317 9.482095 8.429777 29 C 10.820930 11.824502 11.687941 10.518352 9.384618 30 C 10.294393 11.398295 11.424170 10.348661 9.125613 31 C 8.937419 10.065563 10.151221 9.126073 7.870832 32 H 7.926445 8.358596 8.084725 7.338427 6.851733 33 H 9.043228 9.999687 10.059173 9.171749 8.125539 34 H 5.098474 5.984085 5.823872 4.714528 3.533817 35 H 6.793264 8.061610 8.386638 7.535260 6.162752 36 H 2.942365 4.261485 5.271869 5.280235 4.280301 37 H 1.084485 2.133641 3.385885 3.872653 3.401376 38 H 2.147265 1.083897 2.156817 3.407376 3.872603 39 H 3.872393 3.407505 2.156283 1.083985 2.147817 40 H 3.395020 3.872291 3.391187 2.142872 1.083571 41 H 8.245422 9.034119 8.660929 7.402940 6.428239 42 H 11.899053 12.891547 12.727127 11.537978 10.426066 43 H 11.020426 12.176488 12.285891 11.256887 10.001153 44 H 6.998490 8.151139 8.472266 7.719764 6.495275 45 H 5.339962 6.428705 6.725900 6.025121 4.851207 46 H 6.463422 7.450214 7.320514 6.160251 4.928950 47 H 6.816529 7.973389 8.115800 7.142576 5.826622 48 H 7.844932 8.947029 8.939328 7.825672 6.543519 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428694 1.385058 0.000000 30 C 2.442839 2.786051 2.381191 1.390395 0.000000 31 C 1.394818 2.379022 2.720876 2.393843 1.384225 32 H 5.571985 5.508218 6.292261 7.062094 7.112981 33 H 3.039465 3.519071 3.894076 3.886018 3.446281 34 H 3.197161 3.608519 4.993061 5.876727 5.635446 35 H 2.757150 4.038902 4.997526 5.053982 4.097909 36 H 7.296660 8.317831 9.606320 10.030247 9.206836 37 H 8.305339 9.121362 10.489953 11.129257 10.478434 38 H 10.017160 10.603329 11.987638 12.810962 12.339041 39 H 8.138889 8.185027 9.473510 10.602746 10.574518 40 H 5.903082 6.145382 7.489157 8.493100 8.325150 41 H 2.145676 1.081630 2.146287 3.402940 3.867576 42 H 3.907719 3.404380 2.147172 1.083163 2.162536 43 H 3.409882 3.868973 3.377849 2.162529 1.083422 44 H 2.748606 3.987480 4.922269 4.980840 4.053186 45 H 3.461190 4.469660 5.690333 6.120468 5.429154 46 H 3.332258 3.678731 4.772440 5.478504 5.250782 47 H 4.011265 4.743869 5.668790 5.992866 5.429095 48 H 2.669392 3.205973 3.958309 4.273968 3.879716 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987652 4.161769 0.000000 34 H 4.435537 4.999091 4.917501 0.000000 35 H 2.822270 7.126012 4.727868 3.497591 0.000000 36 H 7.843329 8.811943 8.542872 5.245325 5.211430 37 H 9.099593 8.383370 9.217204 5.628597 6.805497 38 H 10.991827 9.103695 10.832832 7.004636 8.928707 39 H 9.428046 7.388143 9.449353 5.000147 8.073226 40 H 7.128142 6.501828 7.550478 2.759017 5.623713 41 H 3.366860 5.164009 4.095563 3.167655 4.521604 42 H 3.386798 7.822905 4.648155 6.929939 6.061532 43 H 2.135384 7.906583 3.970806 6.557124 4.570443 44 H 2.817160 5.159668 2.705667 3.630495 2.567487 45 H 4.112126 4.598786 3.800793 2.535790 3.068460 46 H 4.260234 7.381411 6.168663 2.655978 3.061231 47 H 4.435383 8.581604 6.759704 3.899531 2.514274 48 H 3.079894 7.835979 5.637720 3.749966 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336721 0.000000 38 H 4.727137 2.458312 0.000000 39 H 6.290719 4.956590 4.301983 0.000000 40 H 4.746259 4.297258 4.956166 2.472958 0.000000 41 H 8.222461 8.794548 10.072322 7.344494 5.464464 42 H 11.094237 12.212352 13.882459 11.581753 9.514909 43 H 9.715196 11.120598 13.085364 11.535286 9.242393 44 H 5.988262 7.000919 8.947565 8.244619 6.076803 45 H 4.832436 5.443990 7.240889 6.600436 4.560107 46 H 5.819329 6.901134 8.477563 6.381359 4.040924 47 H 5.394051 7.007697 8.907852 7.553404 5.155196 48 H 6.714874 8.126432 9.937844 8.087043 5.700788 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950578 2.519446 0.000000 44 H 4.469894 5.977621 4.533258 0.000000 45 H 4.538864 7.175549 6.084908 1.772512 0.000000 46 H 3.518011 6.438866 6.085520 4.761988 4.407698 47 H 4.912380 6.912892 6.010017 4.911735 4.850896 48 H 3.563356 5.175665 4.578523 4.426049 4.754456 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774205 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321892 0.0729799 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5385624369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4961089150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000058 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2032 1027. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3043 2471. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000001614 0.000001530 0.000001056 2 9 0.000000811 0.000001036 0.000001248 3 9 -0.000000793 0.000000815 -0.000000165 4 8 -0.000001003 0.000001231 -0.000001061 5 7 0.000001735 0.000000453 -0.000002205 6 7 0.000000443 -0.000002344 0.000001713 7 7 0.000000816 -0.000002133 -0.000000053 8 7 -0.000003499 0.000001083 -0.000002074 9 7 0.000000387 -0.000002840 -0.000001550 10 6 0.000002592 -0.000000200 -0.000000536 11 6 -0.000000459 0.000001752 0.000000606 12 6 0.000000247 -0.000001949 -0.000000113 13 6 0.000000394 0.000001331 -0.000000777 14 6 0.000000606 0.000001560 0.000001419 15 6 0.000000481 -0.000000568 0.000000343 16 6 0.000001496 -0.000000630 0.000001688 17 6 -0.000001387 0.000000003 0.000000051 18 6 0.000001394 0.000001224 -0.000000569 19 6 0.000001716 -0.000003903 0.000000644 20 6 0.000001743 -0.000001171 -0.000000401 21 6 0.000001748 -0.000002524 0.000000586 22 6 -0.000000672 -0.000000594 -0.000001410 23 6 -0.000002610 -0.000000123 -0.000003279 24 6 -0.000002710 -0.000000832 -0.000003224 25 6 -0.000000108 -0.000000558 0.000000928 26 6 -0.000001172 0.000002926 -0.000000045 27 6 -0.000002160 0.000001294 0.000000195 28 6 -0.000002999 -0.000000007 -0.000001671 29 6 0.000000161 0.000001033 0.000001677 30 6 0.000000859 0.000000955 0.000000080 31 6 0.000003286 -0.000000989 0.000003017 32 1 0.000001807 -0.000002423 -0.000000190 33 1 0.000001984 -0.000001155 0.000001222 34 1 0.000000004 -0.000001269 -0.000000002 35 1 0.000000213 0.000000772 0.000000903 36 1 -0.000000145 0.000000707 0.000001176 37 1 -0.000000208 0.000000390 0.000000569 38 1 0.000000352 -0.000001309 -0.000000659 39 1 -0.000000786 -0.000002165 -0.000001411 40 1 -0.000000940 -0.000000549 -0.000000635 41 1 -0.000000115 -0.000000483 -0.000000460 42 1 -0.000000506 0.000001117 0.000000540 43 1 -0.000000094 0.000001904 0.000000598 44 1 0.000001132 0.000001392 0.000001475 45 1 0.000001207 0.000001246 0.000000248 46 1 -0.000003606 0.000002096 -0.000000409 47 1 -0.000001793 0.000001309 0.000000426 48 1 -0.000001462 0.000001555 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001445 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 0.000004564 RMS 0.000000729 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= -7.42D-10 DEPred=-1.11D-09 R= 6.67D-01 Trust test= 6.67D-01 RLast= 3.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00218 0.00368 0.00425 0.00703 Eigenvalues --- 0.00795 0.00886 0.01060 0.01223 0.01547 Eigenvalues --- 0.01613 0.01713 0.01847 0.01900 0.01971 Eigenvalues --- 0.01986 0.02027 0.02058 0.02141 0.02168 Eigenvalues --- 0.02203 0.02215 0.02274 0.02333 0.02407 Eigenvalues --- 0.02437 0.02542 0.02629 0.02738 0.03023 Eigenvalues --- 0.03297 0.03470 0.03736 0.04342 0.04497 Eigenvalues --- 0.04776 0.04985 0.05009 0.05359 0.05444 Eigenvalues --- 0.05780 0.06146 0.06247 0.06534 0.06934 Eigenvalues --- 0.07454 0.07982 0.08220 0.09225 0.09888 Eigenvalues --- 0.11537 0.12570 0.13618 0.14079 0.14474 Eigenvalues --- 0.14654 0.14797 0.15004 0.15254 0.15710 Eigenvalues --- 0.15726 0.15819 0.15940 0.15959 0.16402 Eigenvalues --- 0.17197 0.17600 0.18697 0.19455 0.19713 Eigenvalues --- 0.20376 0.20938 0.21235 0.21621 0.22266 Eigenvalues --- 0.22515 0.22977 0.23310 0.23558 0.24124 Eigenvalues --- 0.24498 0.24741 0.25386 0.26054 0.27024 Eigenvalues --- 0.28005 0.28433 0.28958 0.30006 0.30861 Eigenvalues --- 0.31357 0.31727 0.32382 0.33668 0.33769 Eigenvalues --- 0.34142 0.34531 0.34758 0.34840 0.35149 Eigenvalues --- 0.35338 0.35483 0.35546 0.35608 0.35770 Eigenvalues --- 0.35909 0.36123 0.36422 0.36624 0.36985 Eigenvalues --- 0.37135 0.37647 0.38139 0.38563 0.39220 Eigenvalues --- 0.39711 0.41563 0.42734 0.43312 0.44395 Eigenvalues --- 0.45087 0.45440 0.46195 0.46737 0.47477 Eigenvalues --- 0.47701 0.48510 0.48942 0.49322 0.50330 Eigenvalues --- 0.51532 0.51642 0.53219 0.54085 0.58661 Eigenvalues --- 0.59860 0.64925 1.27721 Eigenvalue 1 is 7.47D-08 Eigenvector: D52 D74 D18 D17 D73 1 -0.24000 0.20900 0.18050 0.18010 0.17737 D48 D63 D50 D37 D31 1 -0.17490 -0.17357 -0.17244 0.17003 0.16508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-2.40396118D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03787 0.00508 0.04473 0.88611 0.02621 Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 -0.00001 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 -0.00001 0.00001 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00000 0.00000 0.00001 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 -0.00001 0.00000 2.25741 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00001 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20985 0.00000 0.00001 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 -0.00001 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91785 0.00000 0.00001 -0.00001 0.00000 1.91785 A20 1.89766 0.00000 -0.00001 0.00001 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 -0.00001 1.91553 A25 1.90776 0.00000 0.00000 0.00000 -0.00001 1.90775 A26 1.92731 0.00000 0.00001 0.00000 0.00001 1.92731 A27 1.94349 0.00000 0.00001 0.00001 0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 -0.00001 0.00000 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 -0.00001 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00001 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07588 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14760 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14259 0.00000 -0.00001 -0.00001 -0.00002 3.14257 D1 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D2 3.12811 0.00000 0.00000 0.00001 0.00001 3.12811 D3 0.00818 0.00000 0.00001 0.00001 0.00002 0.00819 D4 -3.11231 0.00000 0.00000 0.00001 0.00000 -3.11231 D5 1.24830 0.00000 0.00001 0.00000 0.00001 1.24831 D6 -0.86634 0.00000 0.00001 0.00001 0.00001 -0.86633 D7 -2.96654 0.00000 0.00000 0.00000 0.00000 -2.96654 D8 0.00556 0.00000 -0.00001 0.00000 -0.00001 0.00555 D9 3.08553 0.00000 0.00000 0.00000 0.00000 3.08553 D10 -0.00684 0.00000 0.00001 0.00000 0.00001 -0.00683 D11 3.14112 0.00000 -0.00001 0.00000 -0.00001 3.14111 D12 -3.08009 0.00000 0.00000 0.00000 0.00001 -3.08009 D13 0.06787 0.00000 -0.00002 0.00000 -0.00002 0.06785 D14 -1.59133 0.00000 0.00001 0.00000 0.00001 -1.59132 D15 2.55001 0.00000 0.00000 0.00000 0.00001 2.55002 D16 0.50559 0.00000 0.00001 0.00000 0.00001 0.50560 D17 1.47517 0.00000 0.00001 0.00001 0.00002 1.47519 D18 -0.66667 0.00000 0.00001 0.00001 0.00001 -0.66666 D19 -2.71110 0.00000 0.00002 0.00000 0.00002 -2.71108 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13201 0.00000 0.00001 0.00000 0.00001 3.13202 D22 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00121 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00477 0.00000 -0.00001 -0.00001 -0.00001 0.00476 D25 3.13970 0.00000 0.00002 0.00000 0.00002 3.13971 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13622 0.00000 -0.00001 -0.00001 -0.00002 -3.13624 D28 0.01490 0.00000 0.00001 0.00001 0.00001 0.01492 D29 -3.13695 0.00000 0.00000 -0.00001 0.00000 -3.13696 D30 0.94369 0.00000 -0.00001 0.00001 0.00001 0.94369 D31 3.06665 0.00000 -0.00001 0.00001 0.00001 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-0.00001 -0.00002 2.04195 D51 -1.06655 0.00000 -0.00001 0.00000 -0.00002 -1.06656 D52 -2.13223 0.00000 -0.00001 -0.00002 -0.00003 -2.13226 D53 1.04244 0.00000 -0.00001 -0.00001 -0.00002 1.04242 D54 1.00523 0.00000 0.00002 0.00000 0.00002 1.00525 D55 3.10223 0.00000 0.00002 -0.00001 0.00002 3.10225 D56 -1.08954 0.00000 0.00002 -0.00001 0.00001 -1.08953 D57 -1.13327 0.00000 0.00002 -0.00001 0.00001 -1.13326 D58 0.96373 0.00000 0.00002 -0.00001 0.00000 0.96373 D59 3.05514 0.00000 0.00001 -0.00001 0.00000 3.05514 D60 3.08313 0.00000 0.00002 0.00000 0.00002 3.08315 D61 -1.10306 0.00000 0.00003 -0.00001 0.00002 -1.10304 D62 0.98835 0.00000 0.00002 -0.00001 0.00001 0.98837 D63 2.36832 0.00000 -0.00001 -0.00002 -0.00003 2.36830 D64 -0.78806 0.00000 0.00000 0.00000 -0.00001 -0.78806 D65 -1.76648 0.00000 0.00000 -0.00001 -0.00001 -1.76649 D66 1.36032 0.00000 0.00000 0.00000 0.00001 1.36033 D67 0.30833 0.00000 -0.00001 -0.00001 -0.00002 0.30831 D68 -2.84805 0.00000 -0.00001 0.00000 0.00000 -2.84806 D69 -0.01460 0.00000 -0.00001 -0.00001 -0.00002 -0.01462 D70 3.13813 0.00000 -0.00001 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 -0.00001 0.00000 3.10378 D72 -0.02667 0.00000 0.00001 0.00000 0.00002 -0.02666 D73 2.83214 0.00000 0.00006 0.00001 0.00007 2.83221 D74 -0.30765 0.00000 0.00005 0.00001 0.00006 -0.30759 D75 -0.32110 0.00000 0.00005 0.00000 0.00004 -0.32106 D76 2.82229 0.00000 0.00004 0.00000 0.00004 2.82233 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02913 0.00000 -0.00001 0.00001 -0.00001 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11068 0.00000 -0.00001 0.00000 0.00000 3.11067 D81 -3.13525 0.00000 0.00001 0.00000 0.00001 -3.13524 D82 0.00038 0.00000 0.00001 0.00000 0.00001 0.00038 D83 0.00811 0.00000 0.00001 0.00000 0.00001 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11542 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13873 D90 0.00096 0.00000 0.00001 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00001 0.00001 0.00001 0.00209 D95 -0.00456 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00001 3.13985 D97 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D98 -3.13564 0.00000 -0.00001 0.00000 -0.00001 -3.13564 D99 3.13873 0.00000 -0.00001 0.00000 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00000 -0.00001 0.00312 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00001 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00190 D109 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00462 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00000 -3.13509 D113 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14071 D114 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D115 -0.00100 0.00000 -0.00001 0.00000 -0.00001 -0.00101 D116 3.13971 0.00000 -0.00001 0.00001 0.00000 3.13971 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 -0.00001 -0.00001 3.13197 D122 0.00092 0.00000 0.00000 -0.00001 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.627156D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926240 6.673691 2 9 0 -2.014832 10.809354 2.836370 3 9 0 2.403560 9.481259 -0.007314 4 8 0 1.073338 8.394725 4.462040 5 7 0 1.118737 11.163824 5.087788 6 7 0 2.143260 10.900668 5.930112 7 7 0 2.713882 12.533233 4.472607 8 7 0 -0.509838 7.358272 6.485084 9 7 0 3.787388 4.284634 11.983396 10 6 0 3.070930 11.746365 5.522121 11 6 0 1.479619 12.132305 4.227389 12 6 0 -0.105579 10.394844 5.142203 13 6 0 -0.065281 9.168635 4.189079 14 6 0 -1.364265 8.316380 4.369067 15 6 0 -1.369618 7.100447 3.431411 16 6 0 -1.497267 7.857331 5.797626 17 6 0 -2.208361 7.236633 8.038629 18 6 0 -0.889756 7.008710 7.764428 19 6 0 2.997199 4.747610 11.271991 20 6 0 0.110842 6.432129 8.681625 21 6 0 -0.107485 6.402881 10.064236 22 6 0 0.833220 5.848447 10.917202 23 6 0 2.017870 5.319977 10.391906 24 6 0 2.251836 5.352227 9.013048 25 6 0 1.301843 5.905467 8.168714 26 6 0 0.057839 9.654015 2.747343 27 6 0 1.183272 9.331023 1.991460 28 6 0 1.306143 9.807541 0.696396 29 6 0 0.343034 10.607159 0.103596 30 6 0 -0.785393 10.935821 0.846448 31 6 0 -0.906449 10.458282 2.140042 32 1 0 4.037464 11.801990 6.002405 33 1 0 0.820397 12.508997 3.458596 34 1 0 0.916348 7.957433 5.317639 35 1 0 -2.220422 8.952051 4.132483 36 1 0 -2.756614 7.023062 8.943968 37 1 0 -1.010530 6.831385 10.484956 38 1 0 0.658942 5.831167 11.986857 39 1 0 3.171043 4.943599 8.609187 40 1 0 1.477142 5.927200 7.099638 41 1 0 1.959043 8.713503 2.423631 42 1 0 0.474322 10.962696 -0.911097 43 1 0 -1.570798 11.558100 0.434485 44 1 0 -0.944895 11.045755 4.894998 45 1 0 -0.214843 10.059220 6.173892 46 1 0 -0.487712 6.482550 3.612499 47 1 0 -2.263838 6.495548 3.598435 48 1 0 -1.362011 7.422314 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898205 0.000000 3 F 8.727367 5.419647 0.000000 4 O 4.651729 4.243823 4.788023 0.000000 5 N 5.467717 3.874764 5.517415 2.839284 0.000000 6 N 5.980965 5.183562 6.110279 3.095112 1.352186 7 N 7.656844 5.292426 5.429598 4.451824 2.190483 8 N 2.553376 5.242909 7.426048 2.770088 4.368858 9 N 9.349629 12.645387 13.141423 8.990534 10.099225 10 C 7.258076 5.827198 6.012549 4.043221 2.083040 11 C 6.608446 3.987020 5.080790 3.766913 1.344797 12 C 4.095290 3.022240 5.800685 2.419286 1.446804 13 C 4.035226 2.884880 4.878793 1.403531 2.488043 14 C 2.848387 2.997885 5.891194 2.440634 3.845750 15 C 3.718430 3.811347 5.632936 2.950489 5.044455 16 C 1.733993 4.213235 7.179897 2.946285 4.275540 17 C 1.718384 6.313897 9.541770 4.990263 5.932948 18 C 2.539955 6.324275 8.795420 4.084183 5.335112 19 C 8.192656 11.533642 12.246737 7.961038 9.107183 20 C 3.986521 7.605629 9.489542 4.752166 6.026645 21 C 4.705035 8.677386 10.826721 6.061881 6.995372 22 C 6.079276 9.900599 11.619309 6.943365 7.894100 23 C 6.761466 10.172614 11.207533 6.746075 7.943088 24 C 6.292605 9.280951 9.921636 5.599762 7.103959 25 C 4.975588 7.967581 8.991524 4.470800 6.097209 26 C 5.263409 2.374595 3.622208 2.357379 2.980388 27 C 6.428867 3.623149 2.346651 2.644334 3.598691 28 C 7.598825 4.075781 1.343872 4.028687 4.599886 29 C 7.840697 3.615034 2.350685 4.942089 5.074817 30 C 6.919816 2.342500 3.607504 4.794221 4.654746 31 C 5.595990 1.355226 4.064711 3.683680 3.645323 32 H 8.055226 6.902129 6.646213 4.771605 3.124539 33 H 6.773002 3.363700 4.866841 4.242418 2.133721 34 H 4.137116 4.783510 5.734890 0.973612 3.220983 35 H 2.847015 2.274149 6.228900 3.356796 4.117588 36 H 2.454656 7.224196 10.620527 6.052907 6.858162 37 H 4.432948 8.679501 11.347492 6.562169 7.241079 38 H 6.778576 10.754666 12.658081 7.960304 8.731884 39 H 7.115229 9.727580 9.768494 5.788736 7.436626 40 H 4.914429 7.362388 7.999897 3.634372 5.621230 41 H 6.572404 4.511610 2.587767 2.245262 3.715901 42 H 8.874969 4.501434 2.594888 5.985306 6.036750 43 H 7.357864 2.554767 4.505994 5.763644 5.389089 44 H 4.133537 2.332081 6.139419 3.359863 2.075978 45 H 3.537301 3.865452 6.737758 2.713004 2.044066 46 H 4.210349 4.653569 5.518583 2.610557 5.164444 47 H 3.469067 4.387672 6.610635 3.935661 5.954224 48 H 4.613157 3.478443 4.914738 3.343590 5.238678 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460436 6.420487 0.000000 9 N 9.116869 11.207307 7.625276 0.000000 10 C 1.319936 1.359457 5.744959 9.896404 0.000000 11 C 2.203772 1.320712 5.643272 11.272416 2.087475 12 C 2.435967 3.601448 3.344775 9.964526 3.472918 13 C 3.302846 4.373175 2.957479 9.972356 4.272882 14 C 4.627974 5.867184 2.474984 10.038551 5.724097 15 C 5.746782 6.875625 3.182863 10.375932 6.758261 16 C 4.746882 6.430669 1.302564 8.885690 6.005740 17 C 6.066927 8.062194 2.305055 7.760443 7.385216 18 C 5.264147 7.371747 1.379585 6.862649 6.569654 19 C 8.192986 10.340591 6.483004 1.159673 9.058091 20 C 5.627556 7.855897 2.463286 5.387988 6.854611 21 C 6.510525 8.763997 3.726257 4.831167 7.699737 22 C 7.218879 9.473968 4.871042 3.508473 8.300583 23 C 7.146149 9.357008 5.080080 2.595374 8.131556 24 C 6.348345 8.508580 4.247548 3.510076 7.330927 25 C 5.538173 7.718960 2.868352 4.832890 6.652083 26 C 4.004140 4.280303 4.423053 11.315673 4.599569 27 C 4.347222 4.330474 5.191437 11.492878 4.675757 28 C 5.411790 4.865274 6.542600 12.808412 5.491916 29 C 6.105346 5.330942 7.211522 13.891276 6.172489 30 C 5.867016 5.286367 6.683487 13.754280 6.114747 31 C 4.884779 4.780490 5.352266 12.531466 5.377469 32 H 2.098955 2.151015 6.376328 9.609653 1.080719 33 H 3.231885 2.148044 6.120386 12.211281 3.147164 34 H 3.247009 4.988301 1.938022 8.134165 4.363490 35 H 5.105908 6.106383 3.316769 10.932309 6.143101 36 H 6.937430 8.959988 3.347609 7.717582 8.244932 37 H 6.874014 9.084639 4.065376 5.634827 8.089813 38 H 8.036617 10.276401 5.828174 3.489835 9.088458 39 H 6.612145 8.655797 4.887877 3.492764 7.471119 40 H 5.152368 7.215988 2.524625 5.646800 6.236297 41 H 4.136791 4.399821 4.942410 10.693307 4.476069 42 H 7.042112 6.038749 8.286370 14.894323 6.981605 43 H 6.665460 5.967898 7.441366 14.662564 6.889494 44 H 3.260247 3.972110 4.039205 10.879000 4.124438 45 H 2.515574 4.194346 2.734773 9.116689 3.750676 46 H 5.640311 6.899330 3.003185 9.652939 6.634632 47 H 6.653143 7.873722 3.486194 10.574168 7.728609 48 H 6.077408 6.861591 4.185600 11.333121 6.940698 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342384 1.553596 0.000000 14 C 4.761201 2.549910 1.563999 0.000000 15 C 5.837065 3.921435 2.559835 1.535487 0.000000 16 C 5.440855 2.967380 2.521413 1.506385 2.487597 17 C 7.217642 4.773392 4.810869 3.917147 4.684922 18 C 6.661518 4.353953 4.257718 3.669283 4.360473 19 C 10.318100 8.893412 8.893362 8.911164 9.277911 20 C 7.362457 5.317655 5.263312 4.931987 5.495740 21 C 8.331506 6.337364 6.493739 6.138072 6.787779 22 C 9.200995 7.409567 7.556362 7.334693 7.902979 23 C 9.203195 7.604123 7.591228 7.529400 7.943150 24 C 8.334765 6.780032 6.573027 6.590065 6.879381 25 C 7.371510 5.594204 5.324922 5.230484 5.568368 26 C 3.217750 2.512148 1.526222 2.538038 3.004379 27 C 3.596441 3.566516 2.532742 3.629388 3.683229 28 C 4.231139 4.701392 3.806289 4.779451 4.687042 29 C 4.541318 5.062993 4.350546 5.133886 5.128797 30 C 4.241770 4.382729 3.848985 4.427800 4.661915 31 C 3.585066 3.107795 2.563066 3.125043 3.627287 32 H 3.130871 4.459239 5.201464 6.632944 7.612558 33 H 1.080515 2.856853 3.532146 4.814535 5.835179 34 H 4.351491 2.648789 1.924643 2.495962 3.085113 35 H 4.879891 2.752044 2.166736 1.092269 2.154948 36 H 8.142246 5.731520 5.869900 4.953890 5.684895 37 H 8.570750 6.485537 6.781910 6.303526 7.067803 38 H 10.029317 8.262017 8.512846 8.264405 8.883794 39 H 8.587116 7.243777 6.918242 7.065642 7.216576 40 H 6.837628 5.128001 4.621398 4.608448 4.789200 41 H 3.895074 3.805287 2.724305 3.871279 3.833739 42 H 5.364946 6.107469 5.433380 6.185751 6.097086 43 H 4.901110 5.065830 4.698202 5.102189 5.375193 44 H 2.739446 1.090526 2.189891 2.811043 4.229412 45 H 3.310251 1.090396 2.180595 2.759720 4.196313 46 H 6.014001 4.218064 2.779557 2.168795 1.091947 47 H 6.795740 4.716546 3.511111 2.172219 1.092441 48 H 5.800303 4.242889 2.824231 2.173790 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735584 6.614205 5.702981 0.000000 20 C 3.596479 2.537592 1.474751 4.228316 0.000000 21 C 4.717084 3.035112 2.503616 3.719900 1.400049 22 C 5.973010 4.411854 3.775558 2.453675 2.420810 23 C 6.316784 5.203125 4.267288 1.435701 2.792615 24 C 5.538073 4.939011 3.764650 2.454373 2.420720 25 C 4.155340 3.756389 2.486705 3.720912 1.399619 26 C 3.866607 6.243165 5.750367 10.265586 6.752707 27 C 4.883027 7.242783 6.558792 10.508390 7.369667 28 C 6.138808 8.536375 7.912807 11.845074 8.751344 29 C 6.585609 8.990819 8.553185 12.888443 9.542923 30 C 5.873502 8.211961 7.955599 12.700154 9.081656 31 C 4.526802 6.845972 6.597996 11.456122 7.748361 32 H 6.799670 7.999939 7.096320 8.866508 7.171609 33 H 5.699178 7.612352 7.191521 11.226163 8.044366 34 H 2.462914 4.205609 3.185729 7.077232 3.780449 35 H 2.119921 4.266237 4.328772 9.791499 5.699077 36 H 3.490191 1.079737 2.208320 6.610880 2.939444 37 H 4.822919 2.753823 2.728975 4.585132 2.160761 38 H 6.860114 5.077919 4.649084 2.674430 3.403841 39 H 6.179630 5.875502 4.633400 2.675661 3.403792 40 H 3.777267 4.022344 2.685855 4.594621 2.150444 41 H 4.905400 7.146790 6.288568 9.751900 6.912525 42 H 7.650975 10.058724 9.631171 13.907546 10.615011 43 H 6.516469 8.769525 8.653834 13.590471 9.854887 44 H 3.359449 5.097860 4.953222 9.791464 6.061243 45 H 2.575753 3.926622 3.505842 8.032498 4.421604 46 H 2.772003 4.808316 4.204402 8.591998 5.104590 47 H 2.697874 4.501956 4.416666 9.466639 5.610877 48 H 3.440269 5.717021 5.413299 10.251254 6.539407 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407735 1.399505 0.000000 24 C 2.788416 2.425800 1.398938 0.000000 25 C 2.413842 2.788736 2.407919 1.386167 0.000000 26 C 8.008379 9.046003 9.003607 7.910630 6.707490 27 C 8.683881 9.587479 9.346258 8.140967 7.064486 28 C 10.067099 10.971005 10.707366 9.482134 8.429812 29 C 10.820965 11.824539 11.687972 10.518374 9.384634 30 C 10.294403 11.398306 11.424174 10.348654 9.125601 31 C 8.937420 10.065564 10.151211 9.126050 7.870805 32 H 7.926503 8.358653 8.084737 7.338384 6.851678 33 H 9.043235 9.999695 10.059162 9.171713 8.125492 34 H 5.098535 5.984133 5.823891 4.714518 3.533809 35 H 6.793266 8.061606 8.386623 7.535233 6.162725 36 H 2.942364 4.261488 5.271880 5.280249 4.280317 37 H 1.084486 2.133640 3.385885 3.872654 3.401378 38 H 2.147263 1.083897 2.156820 3.407379 3.872604 39 H 3.872393 3.407507 2.156283 1.083985 2.147816 40 H 3.395020 3.872291 3.391185 2.142869 1.083571 41 H 8.245506 9.034200 8.660998 7.402994 6.428293 42 H 11.899090 12.891587 12.727163 11.538006 10.426089 43 H 11.020421 12.176486 12.285884 11.256871 10.001131 44 H 6.998468 8.151113 8.472220 7.719695 6.495199 45 H 5.339955 6.428689 6.725851 6.025039 4.851115 46 H 6.463423 7.450211 7.320510 6.160251 4.928958 47 H 6.816526 7.973385 8.115801 7.142586 5.826639 48 H 7.844936 8.947028 8.939322 7.825664 6.543517 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385409 0.000000 29 C 2.824752 2.428694 1.385056 0.000000 30 C 2.442840 2.786049 2.381187 1.390394 0.000000 31 C 1.394816 2.379017 2.720871 2.393843 1.384226 32 H 5.571950 5.508154 6.292191 7.062038 7.112952 33 H 3.039457 3.519047 3.894042 3.885987 3.446268 34 H 3.197162 3.608526 4.993067 5.876732 5.635447 35 H 2.757144 4.038902 4.997521 5.053972 4.097888 36 H 7.296658 8.317858 9.606340 10.030242 9.206804 37 H 8.305378 9.121427 10.490014 11.129297 10.478451 38 H 10.017191 10.603390 11.987699 12.811003 12.339057 39 H 8.138874 8.185049 9.473544 10.602765 10.574508 40 H 5.903053 6.145392 7.489178 8.493104 8.325126 41 H 2.145677 1.081630 2.146285 3.402937 3.867574 42 H 3.907721 3.404380 2.147171 1.083164 2.162537 43 H 3.409884 3.868972 3.377846 2.162529 1.083423 44 H 2.748606 3.987472 4.922256 4.980830 4.053182 45 H 3.461182 4.469646 5.690317 6.120455 5.429145 46 H 3.332313 3.678824 4.772540 5.478589 5.250836 47 H 4.011291 4.743927 5.668852 5.992915 5.429112 48 H 2.669428 3.206026 3.958371 4.274031 3.879760 31 32 33 34 35 31 C 0.000000 32 H 6.416048 0.000000 33 H 2.987644 4.161771 0.000000 34 H 4.435533 4.999088 4.917518 0.000000 35 H 2.822248 7.126001 4.727851 3.497597 0.000000 36 H 7.843294 8.811949 8.542822 5.245376 5.211419 37 H 9.099605 8.383461 9.217229 5.628678 6.805511 38 H 10.991834 9.103780 10.832854 7.004694 8.928709 39 H 9.428017 7.388066 9.449305 5.000114 8.073194 40 H 7.128099 6.501717 7.550401 2.758959 5.623673 41 H 3.366856 5.163933 4.095540 3.167670 4.521616 42 H 3.386799 7.822845 4.648121 6.929945 6.061521 43 H 2.135388 7.906568 3.970802 6.557125 4.570415 44 H 2.817160 5.159665 2.705658 3.630507 2.567488 45 H 4.112119 4.598779 3.800785 2.535797 3.068472 46 H 4.260271 7.381416 6.168703 2.655968 3.061225 47 H 4.435388 8.581596 6.759706 3.899532 2.514258 48 H 3.079927 7.835963 5.637746 3.749946 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727136 2.458308 0.000000 39 H 6.290737 4.956592 4.301987 0.000000 40 H 4.746278 4.297260 4.956167 2.472956 0.000000 41 H 8.222518 8.794640 10.072409 7.344537 5.464499 42 H 11.094231 12.212393 13.882503 11.581780 9.514922 43 H 9.715144 11.120598 13.085366 11.535269 9.242360 44 H 5.988201 7.000918 8.947552 8.244541 6.076702 45 H 4.832409 5.444016 7.240890 6.600338 4.559979 46 H 5.819333 6.901137 8.477558 6.381360 4.040940 47 H 5.394055 7.007692 8.907843 7.553417 5.155227 48 H 6.714879 8.126442 9.937843 8.087032 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950577 2.519447 0.000000 44 H 4.469889 5.977609 4.533258 0.000000 45 H 4.538854 7.175534 6.084903 1.772512 0.000000 46 H 3.518120 6.438954 6.085561 4.762001 4.407693 47 H 4.912454 6.912944 6.010017 4.911727 4.850888 48 H 3.563406 5.175729 4.578557 4.426070 4.754459 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729799 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5405231204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4980695305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000004 0.000006 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3072 1700. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3222 2705. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000108 0.000001212 -0.000000400 2 9 0.000000436 0.000001286 0.000000894 3 9 -0.000001023 0.000000211 0.000000044 4 8 -0.000001521 -0.000000198 0.000000030 5 7 -0.000000034 0.000000752 -0.000001273 6 7 0.000000738 -0.000001255 0.000000518 7 7 0.000000164 -0.000001600 0.000001114 8 7 -0.000000754 0.000000699 0.000000263 9 7 0.000001861 -0.000004469 -0.000000007 10 6 0.000003907 -0.000000488 -0.000000980 11 6 0.000002455 -0.000000063 0.000000210 12 6 0.000000508 0.000000262 0.000000915 13 6 -0.000000314 -0.000000392 -0.000000092 14 6 -0.000001032 0.000001342 0.000001119 15 6 -0.000000889 0.000001037 0.000000414 16 6 0.000000329 0.000001551 0.000000586 17 6 0.000000054 0.000001350 0.000000601 18 6 0.000001038 -0.000001209 -0.000001651 19 6 -0.000002963 -0.000000122 -0.000003951 20 6 -0.000000072 -0.000000481 0.000000948 21 6 0.000000766 -0.000001178 -0.000000476 22 6 0.000001234 -0.000001476 -0.000000941 23 6 -0.000000645 -0.000001668 -0.000000727 24 6 -0.000000727 -0.000001998 -0.000000212 25 6 -0.000000486 -0.000000847 -0.000000608 26 6 -0.000002058 0.000001648 0.000000066 27 6 -0.000001027 0.000000400 -0.000000362 28 6 -0.000000619 0.000000532 -0.000001769 29 6 -0.000001610 0.000000910 0.000001127 30 6 0.000000641 0.000001240 0.000000923 31 6 0.000001282 0.000000846 0.000000818 32 1 0.000001455 -0.000001906 -0.000000310 33 1 0.000001556 -0.000000525 0.000001261 34 1 -0.000000503 0.000000276 -0.000000725 35 1 0.000000027 0.000001229 0.000000649 36 1 0.000000549 0.000000774 0.000000750 37 1 0.000000586 -0.000000171 -0.000000126 38 1 0.000000636 -0.000001499 -0.000000995 39 1 -0.000000793 -0.000001858 -0.000001418 40 1 -0.000001062 -0.000000809 -0.000000746 41 1 0.000000057 -0.000000828 0.000000066 42 1 -0.000000497 0.000001066 0.000000773 43 1 0.000000364 0.000001752 0.000001226 44 1 0.000001539 0.000000136 0.000001296 45 1 0.000000640 0.000000704 0.000000943 46 1 -0.000001592 0.000000690 -0.000000302 47 1 -0.000001225 0.000001592 0.000000079 48 1 -0.000001270 0.000001544 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004469 RMS 0.000001170 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 0.000003119 RMS 0.000000467 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -2.55D-10 DEPred=-3.63D-10 R= 7.03D-01 Trust test= 7.03D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00226 0.00388 0.00551 0.00744 Eigenvalues --- 0.00865 0.00955 0.01187 0.01449 0.01600 Eigenvalues --- 0.01757 0.01821 0.01918 0.01956 0.01980 Eigenvalues --- 0.01993 0.02059 0.02103 0.02166 0.02189 Eigenvalues --- 0.02210 0.02215 0.02307 0.02371 0.02405 Eigenvalues --- 0.02439 0.02513 0.02680 0.02849 0.03050 Eigenvalues --- 0.03313 0.03756 0.03941 0.04371 0.04557 Eigenvalues --- 0.04832 0.05047 0.05273 0.05406 0.05523 Eigenvalues --- 0.05829 0.05928 0.06276 0.06371 0.07182 Eigenvalues --- 0.07305 0.08073 0.08608 0.09102 0.10443 Eigenvalues --- 0.11857 0.13149 0.13673 0.13872 0.14291 Eigenvalues --- 0.14621 0.14831 0.14954 0.15492 0.15720 Eigenvalues --- 0.15767 0.15866 0.15945 0.16054 0.16267 Eigenvalues --- 0.17638 0.17744 0.19338 0.19538 0.20209 Eigenvalues --- 0.20723 0.21175 0.21456 0.21719 0.22434 Eigenvalues --- 0.22679 0.23079 0.23353 0.23655 0.24331 Eigenvalues --- 0.24548 0.25145 0.25468 0.26169 0.27313 Eigenvalues --- 0.27959 0.28601 0.28906 0.30018 0.31034 Eigenvalues --- 0.31321 0.32445 0.32923 0.33673 0.33877 Eigenvalues --- 0.34415 0.34552 0.34842 0.34885 0.35049 Eigenvalues --- 0.35368 0.35394 0.35561 0.35606 0.35666 Eigenvalues --- 0.35865 0.36164 0.36394 0.36592 0.36889 Eigenvalues --- 0.37579 0.37852 0.38050 0.38647 0.39304 Eigenvalues --- 0.40519 0.42221 0.42918 0.43224 0.44556 Eigenvalues --- 0.45402 0.45763 0.46312 0.46362 0.47265 Eigenvalues --- 0.48112 0.48693 0.49492 0.50005 0.50833 Eigenvalues --- 0.51120 0.52001 0.53382 0.54130 0.58707 Eigenvalues --- 0.59993 0.65036 1.29661 Eigenvalue 1 is 5.44D-07 Eigenvector: D76 D75 D36 D74 D30 1 -0.24957 -0.23020 0.22559 -0.21921 0.21684 D38 D5 D32 D73 A85 1 0.21042 -0.20232 0.20167 -0.19985 -0.18519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-9.74305227D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06495 0.07731 0.01687 -0.27980 1.12067 Iteration 1 RMS(Cart)= 0.00006349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00001 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00002 2.55528 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00002 0.00002 2.73408 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19146 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 -0.00001 0.00000 2.93587 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84666 0.00000 0.00000 -0.00001 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 -0.00001 0.00002 0.00001 2.71310 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64572 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 -0.00001 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 -0.00001 -0.00001 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 -0.00001 -0.00001 1.86267 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 -0.00001 2.11098 A5 2.25741 0.00000 0.00001 0.00000 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00001 0.00001 1.78553 A8 1.95815 0.00000 0.00000 -0.00001 -0.00001 1.95815 A9 2.00964 0.00000 0.00000 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00001 0.00001 2.12254 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 -0.00001 -0.00001 1.92902 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 -0.00002 -0.00002 1.90234 A17 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93051 A19 1.91785 0.00000 0.00001 0.00001 0.00001 1.91786 A20 1.89766 0.00000 -0.00001 0.00001 0.00000 1.89766 A21 1.91446 0.00000 0.00000 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0.00001 -0.00868 D124 -3.13975 0.00000 0.00001 -0.00002 -0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.677988D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992082 7.926186 6.673656 2 9 0 -2.014788 10.809429 2.836403 3 9 0 2.403507 9.481169 -0.007344 4 8 0 1.073346 8.394732 4.462041 5 7 0 1.118741 11.163860 5.087781 6 7 0 2.143285 10.900762 5.930109 7 7 0 2.713826 12.533318 4.472566 8 7 0 -0.509816 7.358279 6.485078 9 7 0 3.787375 4.284626 11.983421 10 6 0 3.070923 11.746480 5.522090 11 6 0 1.479578 12.132341 4.227359 12 6 0 -0.105560 10.394838 5.142241 13 6 0 -0.065270 9.168652 4.189088 14 6 0 -1.364246 8.316393 4.369069 15 6 0 -1.369588 7.100457 3.431406 16 6 0 -1.497249 7.857326 5.797617 17 6 0 -2.208359 7.236585 8.038600 18 6 0 -0.889747 7.008689 7.764411 19 6 0 2.997155 4.747566 11.272026 20 6 0 0.110845 6.432107 8.681617 21 6 0 -0.107471 6.402926 10.064236 22 6 0 0.833225 5.848489 10.917212 23 6 0 2.017840 5.319940 10.391919 24 6 0 2.251790 5.352115 9.013057 25 6 0 1.301815 5.905367 8.168710 26 6 0 0.057851 9.654040 2.747357 27 6 0 1.183258 9.331004 1.991456 28 6 0 1.306114 9.807495 0.696382 29 6 0 0.343017 10.607128 0.103589 30 6 0 -0.785378 10.935842 0.846463 31 6 0 -0.906419 10.458330 2.140067 32 1 0 4.037453 11.802168 6.002372 33 1 0 0.820335 12.508992 3.458569 34 1 0 0.916370 7.957482 5.317664 35 1 0 -2.220403 8.952064 4.132495 36 1 0 -2.756617 7.022989 8.943930 37 1 0 -1.010491 6.831494 10.484947 38 1 0 0.658969 5.831270 11.986872 39 1 0 3.170970 4.943418 8.609198 40 1 0 1.477098 5.927046 7.099630 41 1 0 1.959023 8.713471 2.423626 42 1 0 0.474288 10.962644 -0.911112 43 1 0 -1.570777 11.558130 0.434500 44 1 0 -0.944888 11.045740 4.895093 45 1 0 -0.214760 10.059202 6.173932 46 1 0 -0.487664 6.482581 3.612481 47 1 0 -2.263786 6.495530 3.598435 48 1 0 -1.362001 7.422317 2.387647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898235 0.000000 3 F 8.727320 5.419641 0.000000 4 O 4.651718 4.243823 4.788014 0.000000 5 N 5.467760 3.874703 5.517461 2.839310 0.000000 6 N 5.981050 5.183525 6.110345 3.095186 1.352194 7 N 7.656882 5.292316 5.429688 4.451873 2.190480 8 N 2.553375 5.242920 7.426012 2.770075 4.368877 9 N 9.349631 12.645398 13.141446 8.990556 10.099274 10 C 7.258153 5.827129 6.012630 4.043295 2.083047 11 C 6.608468 3.986909 5.080853 3.766937 1.344799 12 C 4.095300 3.022239 5.800727 2.419279 1.446815 13 C 4.035223 2.884879 4.878788 1.403532 2.488049 14 C 2.848373 2.997916 5.891151 2.440622 3.845756 15 C 3.718400 3.811402 5.632853 2.950472 5.044463 16 C 1.733986 4.213258 7.179857 2.946274 4.275563 17 C 1.718384 6.313917 9.541734 4.990258 5.932995 18 C 2.539952 6.324287 8.795388 4.084177 5.335150 19 C 8.192654 11.533667 12.246779 7.961078 9.107259 20 C 3.986518 7.605642 9.489527 4.752171 6.026691 21 C 4.705032 8.677367 10.826694 6.061865 6.995369 22 C 6.079273 9.900585 11.619298 6.943360 7.894109 23 C 6.761457 10.172630 11.207552 6.746100 7.943152 24 C 6.292601 9.281003 9.921681 5.599821 7.104082 25 C 4.975585 7.967634 8.991549 4.470855 6.097327 26 C 5.263402 2.374592 3.622204 2.357377 2.980374 27 C 6.428839 3.623145 2.346649 2.644328 3.598715 28 C 7.598791 4.075776 1.343872 4.028681 4.599915 29 C 7.840671 3.615031 2.350682 4.942083 5.074827 30 C 6.919809 2.342497 3.607499 4.794215 4.654722 31 C 5.595997 1.355226 4.064706 3.683676 3.645279 32 H 8.055322 6.902066 6.646316 4.771705 3.124547 33 H 6.772992 3.363559 4.866898 4.242417 2.133719 34 H 4.137111 4.783508 5.734886 0.973612 3.220972 35 H 2.847001 2.274189 6.228865 3.356784 4.117583 36 H 2.454659 7.224218 10.620491 6.052902 6.858214 37 H 4.432943 8.679447 11.347438 6.562126 7.241024 38 H 6.778577 10.754633 12.658057 7.960285 8.731860 39 H 7.115225 9.727658 9.768572 5.788827 7.436796 40 H 4.914426 7.362475 7.999944 3.634470 5.621404 41 H 6.572367 4.511608 2.587768 2.245251 3.715939 42 H 8.874937 4.501427 2.594889 5.985300 6.036764 43 H 7.357867 2.554768 4.505988 5.763641 5.389061 44 H 4.133510 2.332109 6.139505 3.359858 2.075969 45 H 3.537372 3.865493 6.737775 2.712978 2.044069 46 H 4.210332 4.653603 5.518472 2.610522 5.164438 47 H 3.469031 4.387758 6.610545 3.935636 5.954237 48 H 4.613125 3.478512 4.914662 3.343594 5.238697 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460506 6.420522 0.000000 9 N 9.116955 11.207425 7.625285 0.000000 10 C 1.319937 1.359460 5.745028 9.896534 0.000000 11 C 2.203781 1.320711 5.643283 11.272491 2.087485 12 C 2.435980 3.601458 3.344745 9.964506 3.472934 13 C 3.302889 4.373181 2.957472 9.972373 4.272915 14 C 4.628021 5.867183 2.474980 10.038560 5.724132 15 C 5.746835 6.875628 3.182859 10.375940 6.758301 16 C 4.746951 6.430693 1.302565 8.885697 6.005800 17 C 6.067020 8.062251 2.305058 7.760444 7.385310 18 C 5.264236 7.371805 1.379585 6.862655 6.569747 19 C 8.193106 10.340738 6.483019 1.159674 9.058257 20 C 5.627654 7.855979 2.463290 5.387992 6.854724 21 C 6.510563 8.764028 3.726252 4.831179 7.699795 22 C 7.218928 9.474021 4.871041 3.508486 8.300659 23 C 7.146261 9.357134 5.080086 2.595382 8.131706 24 C 6.348529 8.508772 4.247569 3.510074 7.331148 25 C 5.538355 7.719132 2.868376 4.832890 6.652290 26 C 4.004156 4.280279 4.423044 11.315690 4.599571 27 C 4.347273 4.330515 5.191414 11.492898 4.675808 28 C 5.411838 4.865319 6.542573 12.808435 5.491964 29 C 6.105369 5.330938 7.211501 13.891294 6.172499 30 C 5.867006 5.286301 6.683477 13.754293 6.114710 31 C 4.884758 4.780408 5.352264 12.531479 5.377422 32 H 2.098959 2.151018 6.376426 9.609835 1.080719 33 H 3.231890 2.148043 6.120368 12.211332 3.147172 34 H 3.247046 4.988318 1.938016 8.134178 4.363531 35 H 5.105939 6.106361 3.316761 10.932311 6.143115 36 H 6.937527 8.960054 3.347609 7.717575 8.245034 37 H 6.873994 9.084606 4.065358 5.634845 8.089808 38 H 8.036624 10.276414 5.828169 3.489848 9.088490 39 H 6.612382 8.656055 4.887906 3.492756 7.471406 40 H 5.152615 7.216217 2.524664 5.646799 6.236564 41 H 4.136861 4.399899 4.942378 10.693326 4.476153 42 H 7.042137 6.038753 8.286346 14.894343 6.981619 43 H 6.665442 5.967813 7.441363 14.662580 6.889443 44 H 3.260229 3.972104 4.039147 10.878942 4.124428 45 H 2.515561 4.194343 2.734750 9.116632 3.750669 46 H 5.640356 6.899326 3.003190 9.652958 6.634665 47 H 6.653198 7.873729 3.486180 10.574149 7.728651 48 H 6.077471 6.861602 4.185602 11.333140 6.940745 11 12 13 14 15 11 C 0.000000 12 C 2.523606 0.000000 13 C 3.342375 1.553595 0.000000 14 C 4.761184 2.549905 1.563994 0.000000 15 C 5.837049 3.921437 2.559835 1.535494 0.000000 16 C 5.440860 2.967369 2.521410 1.506380 2.487590 17 C 7.217677 4.773387 4.810869 3.917138 4.684902 18 C 6.661550 4.353933 4.257715 3.669276 4.360459 19 C 10.318201 8.893412 8.893394 8.911181 9.277923 20 C 7.362507 5.317635 5.263318 4.931986 5.495733 21 C 8.331509 6.337302 6.493719 6.138058 6.787777 22 C 9.201016 7.409514 7.556350 7.334685 7.902980 23 C 9.203278 7.604112 7.591248 7.529405 7.943151 24 C 8.334907 6.780071 6.573081 6.590090 6.879383 25 C 7.371639 5.594244 5.324974 5.230507 5.568365 26 C 3.217715 2.512161 1.526220 2.538033 3.004379 27 C 3.596464 3.566545 2.532739 3.629361 3.683181 28 C 4.231169 4.701431 3.806286 4.779419 4.686981 29 C 4.541313 5.063033 4.350542 5.133862 5.128755 30 C 4.241708 4.382756 3.848981 4.427794 4.661911 31 C 3.584980 3.107806 2.563063 3.125053 3.627313 32 H 3.130880 4.459256 5.201514 6.632998 7.612624 33 H 1.080512 2.856866 3.532114 4.814488 5.835131 34 H 4.351484 2.648739 1.924639 2.495969 3.085136 35 H 4.879858 2.752044 2.166728 1.092268 2.154962 36 H 8.142289 5.731519 5.869901 4.953881 5.684872 37 H 8.570696 6.485432 6.781858 6.303493 7.067796 38 H 10.029304 8.261939 8.512819 8.264391 8.883799 39 H 8.587312 7.243854 6.918325 7.065680 7.216580 40 H 6.837809 5.128094 4.621490 4.608490 4.789194 41 H 3.895124 3.805307 2.724299 3.871245 3.833678 42 H 5.364949 6.107513 5.433375 6.185723 6.097035 43 H 4.901037 5.065860 4.698201 5.102191 5.375200 44 H 2.739454 1.090518 2.189893 2.811032 4.229422 45 H 3.310261 1.090395 2.180604 2.759752 4.196338 46 H 6.013975 4.218047 2.779544 2.168799 1.091948 47 H 6.795730 4.716553 3.511114 2.172232 1.092440 48 H 5.800296 4.242913 2.824250 2.173801 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226549 1.365963 0.000000 19 C 7.735595 6.614199 5.702985 0.000000 20 C 3.596480 2.537589 1.474753 4.228319 0.000000 21 C 4.717075 3.035114 2.503617 3.719902 1.400053 22 C 5.973005 4.411853 3.775559 2.453674 2.420812 23 C 6.316786 5.203114 4.267286 1.435708 2.792612 24 C 5.538089 4.939000 3.764652 2.454381 2.420719 25 C 4.155357 3.756380 2.486709 3.720920 1.399621 26 C 3.866602 6.243161 5.750362 10.265621 6.752711 27 C 4.883002 7.242763 6.558773 10.508430 7.369662 28 C 6.138779 8.536350 7.912785 11.845115 8.751337 29 C 6.585587 8.990801 8.553167 12.888480 9.542917 30 C 5.873496 8.211956 7.955591 12.700184 9.081656 31 C 4.526807 6.845976 6.597996 11.456151 7.748366 32 H 6.799752 8.000059 7.096444 8.866729 7.171761 33 H 5.699153 7.612356 7.191522 11.226237 8.044386 34 H 2.462914 4.205606 3.185724 7.077263 3.780452 35 H 2.119914 4.266225 4.328761 9.791507 5.699071 36 H 3.490187 1.079737 2.208319 6.610859 2.939436 37 H 4.822896 2.753833 2.728973 4.585136 2.160765 38 H 6.860106 5.077926 4.649087 2.674421 3.403845 39 H 6.179654 5.875490 4.633404 2.675672 3.403793 40 H 3.777296 4.022332 2.685860 4.594631 2.150446 41 H 4.905367 7.146762 6.288542 9.751938 6.912513 42 H 7.650948 10.058701 9.631150 13.907584 10.615004 43 H 6.516470 8.769528 8.653833 13.590502 9.854892 44 H 3.359410 5.097810 4.953162 9.791424 6.061184 45 H 2.575781 3.926652 3.505833 8.032462 4.421575 46 H 2.772004 4.808310 4.204400 8.592023 5.104595 47 H 2.697864 4.501922 4.416635 9.466618 5.610849 48 H 3.440265 5.717001 5.413290 10.251279 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399504 0.000000 24 C 2.788421 2.425803 1.398938 0.000000 25 C 2.413849 2.788740 2.407918 1.386168 0.000000 26 C 8.008358 9.045991 9.003627 7.910684 6.707539 27 C 8.683858 9.587468 9.346279 8.141019 7.064525 28 C 10.067075 10.970995 10.707387 9.482184 8.429847 29 C 10.820940 11.824525 11.687990 10.518422 9.384671 30 C 10.294378 11.398290 11.424190 10.348703 9.125643 31 C 8.937398 10.065549 10.151227 9.126101 7.870853 32 H 7.926597 8.358769 8.084938 7.338664 6.851934 33 H 9.043213 9.999691 10.059216 9.171820 8.125585 34 H 5.098513 5.984121 5.823909 4.714574 3.533866 35 H 6.793242 8.061588 8.386621 7.535252 6.162745 36 H 2.942369 4.261485 5.271858 5.280221 4.280293 37 H 1.084488 2.133645 3.385889 3.872661 3.401386 38 H 2.147266 1.083898 2.156818 3.407381 3.872609 39 H 3.872399 3.407511 2.156286 1.083987 2.147816 40 H 3.395027 3.872296 3.391186 2.142871 1.083572 41 H 8.245479 9.034188 8.661016 7.403042 6.428325 42 H 11.899064 12.891573 12.727182 11.538054 10.426123 43 H 11.020400 12.176473 12.285902 11.256922 10.001177 44 H 6.998359 8.151014 8.472169 7.719699 6.495205 45 H 5.339881 6.428615 6.725810 6.025045 4.851133 46 H 6.463438 7.450229 7.320523 6.160258 4.928959 47 H 6.816513 7.973370 8.115771 7.142545 5.826596 48 H 7.844936 8.947035 8.939334 7.825681 6.543528 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405869 1.385408 0.000000 29 C 2.824749 2.428692 1.385053 0.000000 30 C 2.442836 2.786045 2.381182 1.390392 0.000000 31 C 1.394813 2.379013 2.720867 2.393841 1.384225 32 H 5.571967 5.508224 6.292255 7.062055 7.112919 33 H 3.039400 3.519054 3.894065 3.885976 3.446188 34 H 3.197162 3.608525 4.993065 5.876729 5.635443 35 H 2.757139 4.038880 4.997495 5.053953 4.097887 36 H 7.296655 8.317839 9.606316 10.030225 9.206800 37 H 8.305325 9.121374 10.489960 11.129241 10.478393 38 H 10.017163 10.603365 11.987674 12.810975 12.339024 39 H 8.138959 8.185134 9.473627 10.602845 10.574587 40 H 5.903137 6.145462 7.489240 8.493168 8.325199 41 H 2.145676 1.081632 2.146288 3.402938 3.867572 42 H 3.907718 3.404378 2.147170 1.083163 2.162533 43 H 3.409882 3.868969 3.377840 2.162525 1.083424 44 H 2.748652 3.987535 4.922340 4.980923 4.053261 45 H 3.461198 4.469656 5.690340 6.120490 5.429183 46 H 3.332293 3.678752 4.772455 5.478526 5.250812 47 H 4.011299 4.743881 5.668793 5.992881 5.429126 48 H 2.669449 3.205994 3.958319 4.273995 3.879768 31 32 33 34 35 31 C 0.000000 32 H 6.416009 0.000000 33 H 2.987531 4.161777 0.000000 34 H 4.435531 4.999159 4.917490 0.000000 35 H 2.822261 7.126029 4.727790 3.497594 0.000000 36 H 7.843300 8.812077 8.542834 5.245371 5.211407 37 H 9.099549 8.383485 9.217153 5.628628 6.805465 38 H 10.991802 9.103846 10.832819 7.004668 8.928683 39 H 9.428098 7.388422 9.449464 5.000200 8.073229 40 H 7.128181 6.502034 7.550542 2.759074 5.623712 41 H 3.366853 5.164043 4.095570 3.167665 4.521588 42 H 3.386794 7.822865 4.648123 6.929942 6.061498 43 H 2.135390 7.906517 3.970711 6.557123 4.570422 44 H 2.817215 5.159649 2.705683 3.630453 2.567484 45 H 4.112148 4.598769 3.800801 2.535721 3.068521 46 H 4.260275 7.381481 6.168645 2.655992 3.061232 47 H 4.435433 8.581662 6.759666 3.899544 2.514291 48 H 3.079972 7.836035 5.637706 3.749984 2.474161 36 37 38 39 40 36 H 0.000000 37 H 2.336741 0.000000 38 H 4.727147 2.458318 0.000000 39 H 6.290703 4.956600 4.301989 0.000000 40 H 4.746249 4.297267 4.956173 2.472958 0.000000 41 H 8.222491 8.794586 10.072383 7.344618 5.464561 42 H 11.094209 12.212335 13.882475 11.581860 9.514981 43 H 9.715149 11.120544 13.085336 11.535349 9.242436 44 H 5.988153 7.000760 8.947424 8.244587 6.076762 45 H 4.832444 5.443909 7.240794 6.600374 4.560046 46 H 5.819324 6.901150 8.477582 6.381364 4.040930 47 H 5.394016 7.007686 8.907840 7.553368 5.155167 48 H 6.714854 8.126433 9.937851 8.087056 5.700799 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950575 2.519437 0.000000 44 H 4.469936 5.977707 4.533340 0.000000 45 H 4.538845 7.175572 6.084952 1.772505 0.000000 46 H 3.518028 6.438883 6.085548 4.761992 4.407689 47 H 4.912388 6.912899 6.010047 4.911744 4.850922 48 H 3.563366 5.175682 4.578572 4.426112 4.754501 46 47 48 46 H 0.000000 47 H 1.776225 0.000000 48 H 1.774201 1.771485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729792 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5372792799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4948257166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000018 0.000003 -0.000014 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3453 1081. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000002150 0.000002144 0.000001361 2 9 0.000000568 0.000001685 0.000002197 3 9 -0.000000461 0.000000045 -0.000000643 4 8 0.000000109 0.000001423 0.000000857 5 7 0.000000597 -0.000003334 0.000003739 6 7 -0.000002521 -0.000001458 -0.000004652 7 7 0.000003415 -0.000001119 -0.000000143 8 7 -0.000001204 -0.000000230 0.000002131 9 7 -0.000002288 -0.000004594 -0.000001298 10 6 -0.000002464 0.000002565 -0.000002473 11 6 0.000005270 -0.000003726 0.000006887 12 6 0.000009831 0.000004641 -0.000001722 13 6 0.000001988 -0.000001374 0.000003082 14 6 -0.000002791 -0.000001607 -0.000002758 15 6 0.000000244 0.000002669 0.000000913 16 6 0.000002027 0.000001092 0.000000392 17 6 0.000001238 0.000000542 0.000000031 18 6 0.000001467 -0.000000826 -0.000000183 19 6 0.000000220 0.000003042 -0.000007055 20 6 -0.000000906 -0.000000935 0.000002746 21 6 0.000001428 -0.000000337 -0.000002980 22 6 0.000000187 -0.000000858 -0.000001304 23 6 0.000001237 -0.000005194 0.000003551 24 6 0.000000228 -0.000002482 -0.000000833 25 6 -0.000002036 -0.000000058 0.000000230 26 6 -0.000001342 0.000000821 0.000001444 27 6 0.000000628 -0.000000275 0.000000726 28 6 0.000001965 -0.000000978 -0.000000529 29 6 -0.000002106 0.000002704 0.000000370 30 6 -0.000001051 0.000002055 -0.000000287 31 6 -0.000002408 -0.000000170 -0.000000092 32 1 0.000001786 -0.000002645 -0.000000874 33 1 0.000000583 0.000000726 -0.000000639 34 1 -0.000000127 -0.000001219 -0.000001660 35 1 -0.000001318 0.000001172 -0.000000692 36 1 0.000000187 0.000000613 0.000000959 37 1 0.000001786 -0.000000815 -0.000000692 38 1 0.000000232 -0.000001778 -0.000001485 39 1 -0.000001512 -0.000001269 -0.000000623 40 1 -0.000001123 -0.000000619 -0.000000345 41 1 -0.000001214 -0.000000155 -0.000001219 42 1 -0.000000109 0.000001039 -0.000000022 43 1 0.000000554 0.000001781 0.000001965 44 1 -0.000003765 0.000002023 -0.000000591 45 1 0.000000355 -0.000000673 0.000001059 46 1 -0.000001733 0.000001184 0.000000052 47 1 -0.000002339 0.000002034 0.000001087 48 1 -0.000001162 0.000002726 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009831 RMS 0.000002151 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 0.000006576 RMS 0.000001168 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= 1.08D-09 DEPred=-1.68D-10 R=-6.42D+00 Trust test=-6.42D+00 RLast= 3.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00004 0.00214 0.00444 0.00596 0.00663 Eigenvalues --- 0.00817 0.00828 0.01162 0.01485 0.01596 Eigenvalues --- 0.01721 0.01852 0.01894 0.01939 0.01958 Eigenvalues --- 0.02024 0.02039 0.02139 0.02162 0.02188 Eigenvalues --- 0.02195 0.02215 0.02281 0.02398 0.02401 Eigenvalues --- 0.02431 0.02506 0.02696 0.02779 0.02974 Eigenvalues --- 0.03432 0.03658 0.04063 0.04440 0.04750 Eigenvalues --- 0.04954 0.05004 0.05206 0.05387 0.05524 Eigenvalues --- 0.05754 0.06224 0.06261 0.06553 0.07026 Eigenvalues --- 0.07144 0.08104 0.08668 0.09133 0.10356 Eigenvalues --- 0.11780 0.13537 0.13605 0.14154 0.14513 Eigenvalues --- 0.14664 0.14767 0.15093 0.15460 0.15737 Eigenvalues --- 0.15754 0.15846 0.15945 0.16060 0.16542 Eigenvalues --- 0.17466 0.17767 0.19431 0.19490 0.20003 Eigenvalues --- 0.20783 0.21014 0.21472 0.21685 0.22478 Eigenvalues --- 0.22563 0.23179 0.23450 0.23820 0.24055 Eigenvalues --- 0.24539 0.25104 0.25328 0.25911 0.27342 Eigenvalues --- 0.28273 0.28826 0.29092 0.30324 0.31035 Eigenvalues --- 0.31499 0.32290 0.33112 0.33750 0.33916 Eigenvalues --- 0.34390 0.34470 0.34695 0.34885 0.35323 Eigenvalues --- 0.35343 0.35505 0.35557 0.35612 0.35633 Eigenvalues --- 0.35930 0.36305 0.36339 0.36668 0.36795 Eigenvalues --- 0.37460 0.37738 0.37914 0.38528 0.39417 Eigenvalues --- 0.40590 0.42264 0.42906 0.43243 0.44730 Eigenvalues --- 0.45128 0.45688 0.46017 0.46756 0.47833 Eigenvalues --- 0.48152 0.48851 0.48955 0.49827 0.50453 Eigenvalues --- 0.50718 0.52039 0.52627 0.53580 0.58591 Eigenvalues --- 0.59237 0.65654 1.29730 Eigenvalue 1 is 4.39D-05 Eigenvector: D75 D73 D76 D74 D65 1 0.33428 0.32081 0.31574 0.30227 -0.26888 D67 D63 D66 D68 D64 1 -0.26657 -0.24368 -0.20941 -0.20709 -0.18421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-6.63573644D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03476 0.16088 0.12515 0.02947 0.64973 Iteration 1 RMS(Cart)= 0.00006528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00001 0.00000 0.00001 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 -0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55528 -0.00001 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73408 0.00000 -0.00002 0.00000 -0.00002 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00001 2.93587 R19 2.06078 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90166 0.00000 -0.00001 0.00000 -0.00001 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71310 -0.00001 -0.00002 0.00000 -0.00002 2.71308 R33 2.64572 0.00000 -0.00001 0.00000 -0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04939 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00001 0.00000 0.00001 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 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-0.00001 0.00000 -0.00001 -0.02329 D106 3.10762 0.00000 -0.00003 0.00000 -0.00003 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00188 0.00000 -0.00002 0.00000 -0.00002 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 -0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00100 0.00000 -0.00001 0.00000 -0.00001 -0.00101 D116 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00050 D121 3.13200 0.00000 -0.00002 0.00000 -0.00002 3.13198 D122 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13977 0.00000 0.00002 0.00000 0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.102645D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926212 6.673682 2 9 0 -2.014831 10.809372 2.836365 3 9 0 2.403546 9.481224 -0.007320 4 8 0 1.073324 8.394735 4.462044 5 7 0 1.118732 11.163823 5.087801 6 7 0 2.143236 10.900659 5.930146 7 7 0 2.713902 12.533215 4.472651 8 7 0 -0.509837 7.358276 6.485075 9 7 0 3.787403 4.284655 11.983389 10 6 0 3.070925 11.746344 5.522170 11 6 0 1.479642 12.132297 4.227407 12 6 0 -0.105594 10.394855 5.142203 13 6 0 -0.065294 9.168643 4.189079 14 6 0 -1.364275 8.316386 4.369064 15 6 0 -1.369618 7.100456 3.431403 16 6 0 -1.497271 7.857330 5.797621 17 6 0 -2.208358 7.236608 8.038618 18 6 0 -0.889752 7.008698 7.764415 19 6 0 2.997211 4.747634 11.271987 20 6 0 0.110849 6.432127 8.681616 21 6 0 -0.107470 6.402903 10.064229 22 6 0 0.833238 5.848478 10.917198 23 6 0 2.017881 5.319994 10.391902 24 6 0 2.251839 5.352222 9.013044 25 6 0 1.301844 5.905452 8.168706 26 6 0 0.057830 9.654020 2.747341 27 6 0 1.183258 9.331009 1.991456 28 6 0 1.306132 9.807519 0.696388 29 6 0 0.343031 10.607147 0.103589 30 6 0 -0.785388 10.935827 0.846443 31 6 0 -0.906449 10.458293 2.140038 32 1 0 4.037448 11.801960 6.002474 33 1 0 0.820437 12.508989 3.458601 34 1 0 0.916329 7.957445 5.317643 35 1 0 -2.220434 8.952052 4.132481 36 1 0 -2.756605 7.023027 8.943958 37 1 0 -1.010510 6.831420 10.484946 38 1 0 0.658967 5.831214 11.986853 39 1 0 3.171043 4.943584 8.609184 40 1 0 1.477133 5.927170 7.099628 41 1 0 1.959023 8.713481 2.423629 42 1 0 0.474322 10.962681 -0.911103 43 1 0 -1.570785 11.558116 0.434481 44 1 0 -0.944900 11.045772 4.894988 45 1 0 -0.214873 10.059240 6.173893 46 1 0 -0.487712 6.482560 3.612493 47 1 0 -2.263837 6.495554 3.598413 48 1 0 -1.362002 7.422331 2.387647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898230 0.000000 3 F 8.727358 5.419647 0.000000 4 O 4.651718 4.243819 4.788022 0.000000 5 N 5.467726 3.874767 5.517440 2.839275 0.000000 6 N 5.980953 5.183564 6.110324 3.095108 1.352187 7 N 7.656854 5.292446 5.429650 4.451811 2.190483 8 N 2.553376 5.242916 7.426029 2.770073 4.368844 9 N 9.349626 12.645390 13.141403 8.990529 10.099202 10 C 7.258071 5.827210 6.012605 4.043212 2.083043 11 C 6.608467 3.987038 5.080817 3.766898 1.344796 12 C 4.095303 3.022234 5.800697 2.419285 1.446805 13 C 4.035226 2.884878 4.878794 1.403529 2.488044 14 C 2.848384 2.997895 5.891185 2.440630 3.845751 15 C 3.718424 3.811355 5.632906 2.950482 5.044451 16 C 1.733991 4.213248 7.179884 2.946273 4.275535 17 C 1.718385 6.313916 9.541754 4.990249 5.932947 18 C 2.539956 6.324287 8.795400 4.084167 5.335104 19 C 8.192652 11.533645 12.246717 7.961031 9.107157 20 C 3.986521 7.605640 9.489523 4.752155 6.026630 21 C 4.705034 8.677386 10.826697 6.061861 6.995339 22 C 6.079275 9.900598 11.619285 6.943348 7.894065 23 C 6.761463 10.172619 11.207514 6.746068 7.943065 24 C 6.292605 9.280966 9.921624 5.599767 7.103954 25 C 4.975588 7.967599 8.991512 4.470805 6.097210 26 C 5.263412 2.374592 3.622209 2.357378 2.980398 27 C 6.428861 3.623147 2.346651 2.644333 3.598712 28 C 7.598822 4.075782 1.343872 4.028687 4.599912 29 C 7.840701 3.615033 2.350686 4.942087 5.074837 30 C 6.919830 2.342500 3.607504 4.794218 4.654758 31 C 5.596005 1.355226 4.064711 3.683677 3.645331 32 H 8.055210 6.902142 6.646282 4.771598 3.124540 33 H 6.773034 3.363721 4.866846 4.242397 2.133717 34 H 4.137100 4.783506 5.734888 0.973612 3.220971 35 H 2.847018 2.274165 6.228898 3.356793 4.117596 36 H 2.454660 7.224219 10.620512 6.052892 6.858161 37 H 4.432942 8.679490 11.347461 6.562139 7.241032 38 H 6.778574 10.754659 12.658053 7.960282 8.731839 39 H 7.115230 9.727600 9.768488 5.788751 7.436631 40 H 4.914427 7.362413 7.999891 3.634390 5.621248 41 H 6.572390 4.511610 2.587768 2.245261 3.715922 42 H 8.874973 4.501433 2.594889 5.985303 6.036769 43 H 7.357885 2.554768 4.505993 5.763641 5.389097 44 H 4.133571 2.332074 6.139424 3.359861 2.075979 45 H 3.537309 3.865442 6.737775 2.713016 2.044065 46 H 4.210337 4.653576 5.518551 2.610552 5.164437 47 H 3.469067 4.387682 6.610597 3.935656 5.954224 48 H 4.613154 3.478445 4.914698 3.343576 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460406 6.420463 0.000000 9 N 9.116827 11.207244 7.625278 0.000000 10 C 1.319937 1.359456 5.744927 9.896337 0.000000 11 C 2.203771 1.320711 5.643259 11.272377 2.087475 12 C 2.435966 3.601450 3.344777 9.964526 3.472920 13 C 3.302847 4.373178 2.957474 9.972356 4.272885 14 C 4.627967 5.867189 2.474983 10.038554 5.724096 15 C 5.746773 6.875624 3.182862 10.375937 6.758255 16 C 4.746862 6.430662 1.302565 8.885691 6.005723 17 C 6.066902 8.062184 2.305054 7.760438 7.385192 18 C 5.264117 7.371725 1.379583 6.862647 6.569621 19 C 8.192940 10.340528 6.483005 1.159675 9.058023 20 C 5.627518 7.855860 2.463289 5.387985 6.854564 21 C 6.510463 8.763938 3.726255 4.831168 7.699666 22 C 7.218817 9.473901 4.871042 3.508475 8.300506 23 C 7.146104 9.356951 5.080083 2.595374 8.131492 24 C 6.348324 8.508545 4.247556 3.510072 7.330887 25 C 5.538157 7.718936 2.868361 4.832886 6.652054 26 C 4.004157 4.280325 4.423047 11.315669 4.599591 27 C 4.347257 4.330511 5.191422 11.492867 4.675797 28 C 5.411831 4.865326 6.542586 12.808400 5.491968 29 C 6.105379 5.330991 7.211513 13.891265 6.172536 30 C 5.867036 5.286403 6.683485 13.754274 6.114778 31 C 4.884791 4.780515 5.352267 12.531464 5.377490 32 H 2.098956 2.151015 6.376287 9.609565 1.080718 33 H 3.231882 2.148044 6.120378 12.211247 3.147164 34 H 3.246994 4.988282 1.938002 8.134163 4.363471 35 H 5.105908 6.106400 3.316771 10.932313 6.143109 36 H 6.937402 8.959979 3.347606 7.717568 8.244906 37 H 6.873937 9.084569 4.065367 5.634830 8.089730 38 H 8.036544 10.276323 5.828171 3.489838 9.088368 39 H 6.612138 8.655771 4.887888 3.492756 7.471092 40 H 5.152376 7.215985 2.524636 5.646797 6.236292 41 H 4.136828 4.399852 4.942388 10.693291 4.476108 42 H 7.042146 6.038800 8.286360 14.894310 6.981653 43 H 6.665474 5.967930 7.441368 14.662561 6.889520 44 H 3.260244 3.972114 4.039218 10.879008 4.124441 45 H 2.515567 4.194342 2.734784 9.116703 3.750671 46 H 5.640301 6.899321 3.003181 9.652942 6.634620 47 H 6.653137 7.873724 3.486205 10.574185 7.728605 48 H 6.077398 6.861587 4.185595 11.333121 6.940689 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342386 1.553597 0.000000 14 C 4.761209 2.549913 1.563998 0.000000 15 C 5.837065 3.921435 2.559830 1.535488 0.000000 16 C 5.440856 2.967384 2.521410 1.506384 2.487598 17 C 7.217648 4.773402 4.810867 3.917144 4.684918 18 C 6.661511 4.353959 4.257714 3.669282 4.360469 19 C 10.318060 8.893411 8.893360 8.911167 9.277916 20 C 7.362439 5.317660 5.263311 4.931990 5.495743 21 C 8.331469 6.337352 6.493727 6.138068 6.787782 22 C 9.200952 7.409556 7.556351 7.334691 7.902984 23 C 9.203160 7.604123 7.591227 7.529403 7.943157 24 C 8.334748 6.780048 6.573037 6.590076 6.879389 25 C 7.371502 5.594224 5.324934 5.230494 5.568374 26 C 3.217764 2.512152 1.526223 2.538037 3.004369 27 C 3.596462 3.566526 2.532743 3.629381 3.683203 28 C 4.231169 4.701404 3.806291 4.779445 4.687017 29 C 4.541348 5.062999 4.350545 5.133883 5.128780 30 C 4.241794 4.382730 3.848985 4.427803 4.661910 31 C 3.585085 3.107794 2.563066 3.125049 3.627287 32 H 3.130872 4.459239 5.201467 6.632939 7.612550 33 H 1.080515 2.856854 3.532142 4.814544 5.835178 34 H 4.351474 2.648787 1.924641 2.495956 3.085107 35 H 4.879911 2.752048 2.166736 1.092269 2.154949 36 H 8.142253 5.731529 5.869898 4.953889 5.684892 37 H 8.570702 6.485510 6.781887 6.303513 7.067801 38 H 10.029265 8.261998 8.512830 8.264399 8.883798 39 H 8.587106 7.243801 6.918261 7.065657 7.216586 40 H 6.837636 5.128035 4.621421 4.608463 4.789204 41 H 3.895090 3.805299 2.724306 3.871268 3.833707 42 H 5.364975 6.107474 5.433379 6.185749 6.097069 43 H 4.901131 5.065828 4.698201 5.102196 5.375196 44 H 2.739454 1.090524 2.189892 2.811053 4.229419 45 H 3.310250 1.090397 2.180602 2.759723 4.196319 46 H 6.013994 4.218065 2.779555 2.168797 1.091947 47 H 6.795745 4.716551 3.511109 2.172221 1.092441 48 H 5.800297 4.242881 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735584 6.614198 5.702977 0.000000 20 C 3.596482 2.537589 1.474752 4.228312 0.000000 21 C 4.717081 3.035110 2.503617 3.719898 1.400049 22 C 5.973008 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203119 4.267287 1.435699 2.792613 24 C 5.538081 4.939006 3.764649 2.454370 2.420719 25 C 4.155348 3.756384 2.486704 3.720909 1.399619 26 C 3.866605 6.243164 5.750363 10.265582 6.752705 27 C 4.883017 7.242772 6.558777 10.508378 7.369655 28 C 6.138800 8.536367 7.912794 11.845061 8.751333 29 C 6.585605 8.990818 8.553177 12.888432 9.542916 30 C 5.873506 8.211969 7.955600 12.700148 9.081657 31 C 4.526808 6.845982 6.598000 11.456120 7.748364 32 H 6.799646 7.999902 7.096274 8.866419 7.171547 33 H 5.699185 7.612369 7.191522 11.226130 8.044355 34 H 2.462898 4.205590 3.185710 7.077229 3.780438 35 H 2.119923 4.266240 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208318 6.610864 2.939435 37 H 4.822908 2.753822 2.728973 4.585131 2.160759 38 H 6.860110 5.077918 4.649084 2.674428 3.403839 39 H 6.179641 5.875497 4.633399 2.675657 3.403791 40 H 3.777277 4.022335 2.685850 4.594619 2.150442 41 H 4.905383 7.146770 6.288545 9.751883 6.912505 42 H 7.650971 10.058723 9.631163 13.907533 10.615003 43 H 6.516478 8.769540 8.653840 13.590467 9.854892 44 H 3.359467 5.097888 4.953243 9.791470 6.061260 45 H 2.575758 3.926631 3.505856 8.032509 4.421619 46 H 2.772000 4.808305 4.204392 8.592002 5.104589 47 H 2.697884 4.501962 4.416673 9.466657 5.610892 48 H 3.440268 5.717017 5.413294 10.251255 6.539407 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386168 0.000000 26 C 8.008367 9.045992 9.003604 7.910637 6.707498 27 C 8.683862 9.587461 9.346247 8.140965 7.064483 28 C 10.067081 10.970988 10.707355 9.482130 8.429809 29 C 10.820950 11.824524 11.687963 10.518373 9.384635 30 C 10.294394 11.398297 11.424171 10.348660 9.125609 31 C 8.937413 10.065557 10.151210 9.126059 7.870817 32 H 7.926413 8.358554 8.084653 7.338328 6.851635 33 H 9.043209 9.999662 10.059134 9.171699 8.125487 34 H 5.098514 5.984117 5.823888 4.714527 3.533816 35 H 6.793263 8.061605 8.386627 7.535244 6.162738 36 H 2.942359 4.261481 5.271867 5.280235 4.280304 37 H 1.084486 2.133641 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391185 2.142871 1.083571 41 H 8.245480 9.034177 8.660981 7.402985 6.428283 42 H 11.899075 12.891571 12.727153 11.538003 10.426087 43 H 11.020416 12.176479 12.285883 11.256879 10.001142 44 H 6.998469 8.151113 8.472229 7.719717 6.495227 45 H 5.339948 6.428685 6.725863 6.025070 4.851151 46 H 6.463422 7.450213 7.320515 6.160256 4.928959 47 H 6.816545 7.973406 8.115821 7.142602 5.826653 48 H 7.844934 8.947029 8.939325 7.825668 6.543519 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571975 5.508200 6.292252 7.062092 7.112987 33 H 3.039459 3.519049 3.894054 3.886003 3.446285 34 H 3.197161 3.608524 4.993066 5.876729 5.635444 35 H 2.757147 4.038900 4.997521 5.053975 4.097897 36 H 7.296659 8.317847 9.606333 10.030243 9.206815 37 H 8.305356 9.121399 10.489988 11.129274 10.478433 38 H 10.017175 10.603368 11.987678 12.810984 12.339043 39 H 8.138888 8.185054 9.473547 10.602770 10.574519 40 H 5.903070 6.145397 7.489181 8.493111 8.325141 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987476 4.922261 4.980829 4.053177 45 H 3.461189 4.469661 5.690332 6.120462 5.429145 46 H 3.332305 3.678799 4.772514 5.478572 5.250831 47 H 4.011280 4.743899 5.668821 5.992892 5.429104 48 H 2.669408 3.205989 3.958335 4.274004 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416071 0.000000 33 H 2.987657 4.161772 0.000000 34 H 4.435531 4.999068 4.917498 0.000000 35 H 2.822259 7.126005 4.727876 3.497591 0.000000 36 H 7.843307 8.811907 8.542843 5.245355 5.211423 37 H 9.099589 8.383359 9.217195 5.628646 6.805498 38 H 10.991822 9.103667 10.832813 7.004674 8.928704 39 H 9.428032 7.388025 9.449296 5.000133 8.073210 40 H 7.128118 6.501702 7.550409 2.758983 5.623690 41 H 3.366856 5.163979 4.095537 3.167667 4.521610 42 H 3.386797 7.822903 4.648136 6.929942 6.061524 43 H 2.135387 7.906598 3.970819 6.557122 4.570428 44 H 2.817155 5.159665 2.705666 3.630506 2.567502 45 H 4.112117 4.598771 3.800783 2.535809 3.068470 46 H 4.260272 7.381402 6.168693 2.655965 3.061226 47 H 4.435387 8.581588 6.759711 3.899530 2.514259 48 H 3.079919 7.835955 5.637736 3.749935 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336708 0.000000 38 H 4.727130 2.458311 0.000000 39 H 6.290721 4.956591 4.301984 0.000000 40 H 4.746261 4.297256 4.956165 2.472960 0.000000 41 H 8.222498 8.794607 10.072382 7.344535 5.464496 42 H 11.094233 12.212369 13.882483 11.581783 9.514926 43 H 9.715164 11.120585 13.085355 11.535282 9.242378 44 H 5.988231 7.000906 8.947544 8.244570 6.076740 45 H 4.832417 5.443990 7.240877 6.600379 4.560030 46 H 5.819321 6.901132 8.477561 6.381367 4.040938 47 H 5.394062 7.007708 8.907865 7.553433 5.155233 48 H 6.714877 8.126436 9.937843 8.087039 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469895 5.977607 4.533250 0.000000 45 H 4.538874 7.175540 6.084898 1.772507 0.000000 46 H 3.518085 6.438938 6.085563 4.762007 4.407703 47 H 4.912420 6.912921 6.010018 4.911740 4.850898 48 H 3.563365 5.175705 4.578555 4.426066 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5408164097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4983628676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000000 -0.000007 0.000014 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3662 3660. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3662 3660. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000071 0.000001412 0.000000713 2 9 0.000000349 0.000001642 0.000000974 3 9 -0.000001111 0.000000084 -0.000000417 4 8 -0.000000395 -0.000000223 -0.000000335 5 7 0.000000941 0.000000061 0.000000117 6 7 0.000001574 -0.000001190 -0.000000029 7 7 0.000001310 -0.000001318 -0.000000233 8 7 -0.000000352 0.000000439 -0.000000313 9 7 -0.000000582 -0.000002677 -0.000002044 10 6 0.000001539 -0.000001122 0.000000277 11 6 0.000001267 -0.000000210 0.000000348 12 6 0.000000996 0.000000248 0.000000380 13 6 -0.000000388 0.000000557 0.000000120 14 6 -0.000000413 0.000000970 0.000000484 15 6 -0.000001240 0.000001301 0.000000306 16 6 0.000000010 0.000000639 0.000000365 17 6 -0.000000027 0.000000887 0.000000298 18 6 0.000000150 -0.000000042 0.000000139 19 6 0.000000484 -0.000002639 -0.000001110 20 6 -0.000000179 -0.000000397 -0.000000243 21 6 0.000000358 -0.000000906 -0.000000413 22 6 0.000000259 -0.000001148 -0.000000896 23 6 -0.000000535 -0.000001707 -0.000001072 24 6 -0.000000797 -0.000001612 -0.000001311 25 6 -0.000000119 -0.000000916 -0.000000554 26 6 0.000000010 0.000000703 0.000000245 27 6 -0.000000724 0.000000283 0.000000043 28 6 -0.000000629 0.000000298 0.000000258 29 6 -0.000000424 0.000001108 0.000000345 30 6 -0.000000209 0.000001436 0.000000999 31 6 0.000000094 0.000001036 0.000000862 32 1 0.000001772 -0.000001832 -0.000000353 33 1 0.000001455 0.000000164 0.000000732 34 1 -0.000000222 -0.000000133 -0.000000289 35 1 -0.000000182 0.000001422 0.000000784 36 1 0.000000105 0.000000746 0.000000683 37 1 0.000000609 -0.000000305 0.000000139 38 1 0.000000546 -0.000001412 -0.000000506 39 1 -0.000000786 -0.000001971 -0.000001453 40 1 -0.000000745 -0.000000922 -0.000000849 41 1 -0.000000757 -0.000000163 -0.000000410 42 1 -0.000000600 0.000001159 0.000000354 43 1 0.000000002 0.000001841 0.000001079 44 1 0.000001020 0.000000770 0.000000738 45 1 0.000000873 -0.000000066 0.000000626 46 1 -0.000001478 0.000000759 -0.000000188 47 1 -0.000001431 0.000001597 0.000000354 48 1 -0.000001327 0.000001350 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002677 RMS 0.000000909 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 0.000000510 RMS 0.000000105 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= -1.07D-09 DEPred=-1.10D-09 R= 9.73D-01 Trust test= 9.73D-01 RLast= 3.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00145 0.00210 0.00235 0.00452 0.00659 Eigenvalues --- 0.00713 0.00871 0.01117 0.01168 0.01372 Eigenvalues --- 0.01584 0.01703 0.01827 0.01901 0.01938 Eigenvalues --- 0.01982 0.02056 0.02080 0.02119 0.02172 Eigenvalues --- 0.02210 0.02225 0.02247 0.02345 0.02400 Eigenvalues --- 0.02435 0.02517 0.02690 0.03030 0.03228 Eigenvalues --- 0.03398 0.03622 0.03733 0.04178 0.04823 Eigenvalues --- 0.04949 0.05029 0.05237 0.05360 0.05498 Eigenvalues --- 0.05544 0.05908 0.06411 0.06493 0.07176 Eigenvalues --- 0.07807 0.08010 0.08726 0.09399 0.09710 Eigenvalues --- 0.11510 0.12776 0.13542 0.13983 0.14174 Eigenvalues --- 0.14302 0.14620 0.14887 0.15179 0.15529 Eigenvalues --- 0.15637 0.15793 0.15935 0.16013 0.16055 Eigenvalues --- 0.17685 0.17969 0.18331 0.19602 0.19845 Eigenvalues --- 0.20964 0.21186 0.21457 0.21789 0.22178 Eigenvalues --- 0.22262 0.22928 0.23200 0.23742 0.24338 Eigenvalues --- 0.24548 0.24858 0.25467 0.25878 0.27855 Eigenvalues --- 0.28294 0.29146 0.29674 0.29688 0.30911 Eigenvalues --- 0.31311 0.32235 0.33083 0.33484 0.33988 Eigenvalues --- 0.34067 0.34345 0.34730 0.34985 0.35077 Eigenvalues --- 0.35333 0.35492 0.35538 0.35621 0.35692 Eigenvalues --- 0.36054 0.36071 0.36370 0.36584 0.36889 Eigenvalues --- 0.37261 0.37639 0.38659 0.39342 0.40041 Eigenvalues --- 0.41009 0.42744 0.43171 0.43436 0.45011 Eigenvalues --- 0.45137 0.46212 0.46347 0.47172 0.47535 Eigenvalues --- 0.48080 0.48626 0.48933 0.50088 0.50449 Eigenvalues --- 0.51030 0.52024 0.54826 0.57491 0.58352 Eigenvalues --- 0.65976 0.69213 1.27078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-4.56164008D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89372 0.01770 0.04854 0.02722 0.01282 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83218 0.00000 0.00000 0.00000 0.00000 2.83218 D74 -0.30762 0.00000 0.00000 0.00000 0.00000 -0.30762 D75 -0.32108 0.00000 0.00000 0.00000 0.00000 -0.32108 D76 2.82231 0.00000 0.00000 0.00000 0.00000 2.82231 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.330129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992097 7.926211 6.673681 2 9 0 -2.014833 10.809370 2.836363 3 9 0 2.403549 9.481227 -0.007315 4 8 0 1.073322 8.394736 4.462044 5 7 0 1.118731 11.163822 5.087802 6 7 0 2.143236 10.900658 5.930146 7 7 0 2.713904 12.533208 4.472645 8 7 0 -0.509838 7.358279 6.485076 9 7 0 3.787405 4.284656 11.983385 10 6 0 3.070926 11.746341 5.522167 11 6 0 1.479642 12.132293 4.227404 12 6 0 -0.105595 10.394855 5.142204 13 6 0 -0.065296 9.168644 4.189080 14 6 0 -1.364277 8.316386 4.369065 15 6 0 -1.369617 7.100456 3.431404 16 6 0 -1.497272 7.857331 5.797621 17 6 0 -2.208360 7.236609 8.038618 18 6 0 -0.889753 7.008699 7.764416 19 6 0 2.997212 4.747634 11.271985 20 6 0 0.110849 6.432129 8.681616 21 6 0 -0.107471 6.402902 10.064229 22 6 0 0.833238 5.848477 10.917197 23 6 0 2.017881 5.319994 10.391900 24 6 0 2.251839 5.352223 9.013042 25 6 0 1.301844 5.905455 8.168705 26 6 0 0.057829 9.654021 2.747343 27 6 0 1.183259 9.331011 1.991460 28 6 0 1.306134 9.807521 0.696393 29 6 0 0.343033 10.607148 0.103592 30 6 0 -0.785388 10.935827 0.846444 31 6 0 -0.906450 10.458292 2.140038 32 1 0 4.037451 11.801957 6.002469 33 1 0 0.820438 12.508985 3.458597 34 1 0 0.916329 7.957448 5.317645 35 1 0 -2.220437 8.952051 4.132480 36 1 0 -2.756608 7.023026 8.943957 37 1 0 -1.010511 6.831418 10.484947 38 1 0 0.658967 5.831212 11.986853 39 1 0 3.171043 4.943586 8.609181 40 1 0 1.477133 5.927173 7.099627 41 1 0 1.959024 8.713485 2.423634 42 1 0 0.474324 10.962681 -0.911101 43 1 0 -1.570786 11.558113 0.434480 44 1 0 -0.944901 11.045773 4.894988 45 1 0 -0.214876 10.059241 6.173895 46 1 0 -0.487709 6.482562 3.612496 47 1 0 -2.263834 6.495552 3.598414 48 1 0 -1.362000 7.422329 2.387648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898230 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651718 4.243819 4.788020 0.000000 5 N 5.467727 3.874769 5.517436 2.839273 0.000000 6 N 5.980955 5.183567 6.110318 3.095107 1.352187 7 N 7.656855 5.292446 5.429636 4.451806 2.190482 8 N 2.553376 5.242914 7.426026 2.770072 4.368841 9 N 9.349627 12.645390 13.141396 8.990527 10.099199 10 C 7.258073 5.827212 6.012595 4.043209 2.083043 11 C 6.608467 3.987039 5.080807 3.766894 1.344796 12 C 4.095304 3.022236 5.800695 2.419285 1.446805 13 C 4.035226 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997894 5.891185 2.440629 3.845751 15 C 3.718424 3.811354 5.632906 2.950480 5.044450 16 C 1.733991 4.213247 7.179883 2.946273 4.275535 17 C 1.718385 6.313916 9.541753 4.990248 5.932947 18 C 2.539956 6.324287 8.795398 4.084167 5.335103 19 C 8.192653 11.533644 12.246711 7.961030 9.107155 20 C 3.986522 7.605639 9.489520 4.752154 6.026629 21 C 4.705035 8.677387 10.826694 6.061860 6.995339 22 C 6.079276 9.900598 11.619281 6.943347 7.894064 23 C 6.761464 10.172619 11.207510 6.746067 7.943064 24 C 6.292606 9.280965 9.921619 5.599765 7.103952 25 C 4.975589 7.967597 8.991507 4.470803 6.097206 26 C 5.263412 2.374592 3.622209 2.357377 2.980396 27 C 6.428861 3.623147 2.346651 2.644331 3.598707 28 C 7.598821 4.075782 1.343872 4.028684 4.599907 29 C 7.840700 3.615033 2.350686 4.942084 5.074835 30 C 6.919829 2.342500 3.607504 4.794216 4.654757 31 C 5.596005 1.355226 4.064711 3.683676 3.645331 32 H 8.055213 6.902144 6.646271 4.771595 3.124541 33 H 6.773034 3.363722 4.866838 4.242393 2.133717 34 H 4.137101 4.783506 5.734886 0.973612 3.220967 35 H 2.847017 2.274165 6.228898 3.356793 4.117598 36 H 2.454660 7.224219 10.620510 6.052891 6.858161 37 H 4.432945 8.679493 11.347459 6.562140 7.241034 38 H 6.778575 10.754661 12.658050 7.960282 8.731839 39 H 7.115231 9.727598 9.768482 5.788749 7.436628 40 H 4.914428 7.362411 7.999886 3.634388 5.621245 41 H 6.572389 4.511610 2.587768 2.245258 3.715916 42 H 8.874973 4.501433 2.594888 5.985301 6.036767 43 H 7.357885 2.554768 4.505993 5.763639 5.389098 44 H 4.133572 2.332076 6.139421 3.359860 2.075979 45 H 3.537309 3.865444 6.737774 2.713017 2.044066 46 H 4.210337 4.653575 5.518550 2.610548 5.164434 47 H 3.469066 4.387682 6.610597 3.935654 5.954223 48 H 4.613154 3.478445 4.914698 3.343574 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460404 6.420459 0.000000 9 N 9.116824 11.207241 7.625277 0.000000 10 C 1.319937 1.359457 5.744924 9.896334 0.000000 11 C 2.203772 1.320711 5.643255 11.272374 2.087475 12 C 2.435966 3.601449 3.344774 9.964525 3.472920 13 C 3.302847 4.373174 2.957472 9.972354 4.272883 14 C 4.627968 5.867186 2.474983 10.038553 5.724094 15 C 5.746772 6.875618 3.182862 10.375933 6.758251 16 C 4.746863 6.430660 1.302565 8.885691 6.005723 17 C 6.066903 8.062184 2.305054 7.760439 7.385193 18 C 5.264116 7.371723 1.379584 6.862647 6.569620 19 C 8.192938 10.340525 6.483005 1.159674 9.058021 20 C 5.627517 7.855858 2.463289 5.387985 6.854563 21 C 6.510464 8.763939 3.726255 4.831168 7.699668 22 C 7.218817 9.473901 4.871042 3.508475 8.300506 23 C 7.146103 9.356949 5.080083 2.595374 8.131491 24 C 6.348321 8.508541 4.247556 3.510071 7.330884 25 C 5.538154 7.718931 2.868361 4.832886 6.652050 26 C 4.004156 4.280318 4.423045 11.315666 4.599587 27 C 4.347252 4.330499 5.191420 11.492861 4.675789 28 C 5.411826 4.865313 6.542583 12.808394 5.491959 29 C 6.105376 5.330981 7.211511 13.891260 6.172529 30 C 5.867035 5.286398 6.683483 13.754271 6.114775 31 C 4.884791 4.780511 5.352265 12.531462 5.377488 32 H 2.098956 2.151015 6.376285 9.609563 1.080718 33 H 3.231882 2.148044 6.120374 12.211244 3.147164 34 H 3.246990 4.988274 1.938002 8.134161 4.363464 35 H 5.105910 6.106399 3.316771 10.932312 6.143110 36 H 6.937403 8.959980 3.347606 7.717571 8.244908 37 H 6.873940 9.084573 4.065368 5.634830 8.089733 38 H 8.036544 10.276324 5.828171 3.489838 9.088369 39 H 6.612135 8.655766 4.887888 3.492756 7.471088 40 H 5.152372 7.215979 2.524637 5.646796 6.236287 41 H 4.136821 4.399838 4.942385 10.693285 4.476097 42 H 7.042143 6.038790 8.286358 14.894305 6.981647 43 H 6.665475 5.967927 7.441367 14.662558 6.889519 44 H 3.260245 3.972114 4.039217 10.879007 4.124441 45 H 2.515569 4.194344 2.734782 9.116702 3.750673 46 H 5.640297 6.899312 3.003180 9.652937 6.634614 47 H 6.653135 7.873719 3.486205 10.574181 7.728601 48 H 6.077396 6.861581 4.185595 11.333117 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837061 3.921435 2.559829 1.535488 0.000000 16 C 5.440855 2.967384 2.521409 1.506384 2.487597 17 C 7.217648 4.773401 4.810866 3.917144 4.684917 18 C 6.661509 4.353958 4.257713 3.669281 4.360468 19 C 10.318058 8.893410 8.893359 8.911166 9.277913 20 C 7.362437 5.317658 5.263310 4.931990 5.495741 21 C 8.331469 6.337352 6.493727 6.138068 6.787781 22 C 9.200952 7.409555 7.556351 7.334691 7.902982 23 C 9.203159 7.604123 7.591226 7.529403 7.943154 24 C 8.334745 6.780046 6.573036 6.590075 6.879386 25 C 7.371498 5.594222 5.324932 5.230493 5.568371 26 C 3.217758 2.512151 1.526222 2.538037 3.004369 27 C 3.596453 3.566525 2.532742 3.629381 3.683203 28 C 4.231160 4.701402 3.806290 4.779445 4.687017 29 C 4.541342 5.062998 4.350544 5.133883 5.128780 30 C 4.241791 4.382730 3.848984 4.427803 4.661910 31 C 3.585082 3.107795 2.563065 3.125048 3.627287 32 H 3.130872 4.459239 5.201465 6.632938 7.612546 33 H 1.080514 2.856853 3.532139 4.814542 5.835174 34 H 4.351468 2.648785 1.924641 2.495958 3.085108 35 H 4.879911 2.752050 2.166737 1.092269 2.154949 36 H 8.142254 5.731529 5.869898 4.953888 5.684891 37 H 8.570705 6.485512 6.781888 6.303514 7.067800 38 H 10.029266 8.261998 8.512830 8.264400 8.883797 39 H 8.587102 7.243800 6.918259 7.065656 7.216582 40 H 6.837631 5.128033 4.621419 4.608462 4.789200 41 H 3.895079 3.805296 2.724305 3.871268 3.833707 42 H 5.364969 6.107474 5.433378 6.185748 6.097069 43 H 4.901130 5.065829 4.698200 5.102195 5.375196 44 H 2.739453 1.090524 2.189892 2.811054 4.229419 45 H 3.310251 1.090397 2.180602 2.759724 4.196318 46 H 6.013988 4.218063 2.779554 2.168797 1.091947 47 H 6.795741 4.716551 3.511108 2.172221 1.092441 48 H 5.800293 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717081 3.035112 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939007 3.764649 2.454370 2.420719 25 C 4.155348 3.756385 2.486704 3.720909 1.399619 26 C 3.866605 6.243163 5.750362 10.265579 6.752703 27 C 4.883016 7.242770 6.558775 10.508374 7.369652 28 C 6.138799 8.536365 7.912792 11.845056 8.751330 29 C 6.585604 8.990816 8.553176 12.888428 9.542914 30 C 5.873505 8.211968 7.955599 12.700145 9.081655 31 C 4.526807 6.845981 6.597999 11.456118 7.748363 32 H 6.799646 7.999903 7.096274 8.866418 7.171547 33 H 5.699183 7.612368 7.191520 11.226127 8.044353 34 H 2.462899 4.205590 3.185710 7.077227 3.780437 35 H 2.119923 4.266240 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208318 6.610867 2.939437 37 H 4.822910 2.753824 2.728974 4.585131 2.160759 38 H 6.860111 5.077919 4.649085 2.674428 3.403840 39 H 6.179640 5.875498 4.633399 2.675656 3.403792 40 H 3.777277 4.022336 2.685851 4.594619 2.150442 41 H 4.905382 7.146768 6.288543 9.751877 6.912501 42 H 7.650970 10.058722 9.631161 13.907529 10.615001 43 H 6.516477 8.769539 8.653839 13.590465 9.854891 44 H 3.359467 5.097889 4.953243 9.791470 6.061260 45 H 2.575758 3.926630 3.505855 8.032509 4.421618 46 H 2.771999 4.808304 4.204390 8.591998 5.104586 47 H 2.697883 4.501961 4.416672 9.466653 5.610890 48 H 3.440268 5.717017 5.413293 10.251252 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008366 9.045990 9.003602 7.910634 6.707495 27 C 8.683859 9.587458 9.346243 8.140961 7.064479 28 C 10.067079 10.970985 10.707350 9.482125 8.429804 29 C 10.820949 11.824522 11.687960 10.518369 9.384631 30 C 10.294394 11.398296 11.424169 10.348657 9.125606 31 C 8.937413 10.065556 10.151209 9.126057 7.870814 32 H 7.926416 8.358556 8.084653 7.338326 6.851632 33 H 9.043209 9.999662 10.059132 9.171696 8.125483 34 H 5.098514 5.984116 5.823886 4.714525 3.533815 35 H 6.793264 8.061606 8.386627 7.535244 6.162737 36 H 2.942361 4.261483 5.271869 5.280236 4.280305 37 H 1.084486 2.133641 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245477 9.034172 8.660976 7.402980 6.428278 42 H 11.899073 12.891569 12.727149 11.537999 10.426083 43 H 11.020416 12.176479 12.285882 11.256877 10.001140 44 H 6.998471 8.151114 8.472229 7.719717 6.495226 45 H 5.339949 6.428685 6.725863 6.025069 4.851149 46 H 6.463419 7.450210 7.320511 6.160251 4.928955 47 H 6.816543 7.973403 8.115817 7.142598 5.826650 48 H 7.844933 8.947027 8.939322 7.825664 6.543516 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571971 5.508192 6.292242 7.062085 7.112984 33 H 3.039453 3.519041 3.894044 3.885996 3.446280 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757147 4.038901 4.997522 5.053975 4.097897 36 H 7.296658 8.317846 9.606331 10.030242 9.206815 37 H 8.305357 9.121399 10.489987 11.129274 10.478434 38 H 10.017174 10.603365 11.987675 12.810982 12.339042 39 H 8.138885 8.185049 9.473541 10.602766 10.574516 40 H 5.903067 6.145393 7.489176 8.493107 8.325138 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987474 4.922259 4.980828 4.053177 45 H 3.461189 4.469660 5.690330 6.120461 5.429145 46 H 3.332304 3.678798 4.772513 5.478572 5.250830 47 H 4.011280 4.743899 5.668822 5.992892 5.429105 48 H 2.669409 3.205990 3.958336 4.274005 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987654 4.161771 0.000000 34 H 4.435530 4.999062 4.917493 0.000000 35 H 2.822259 7.126006 4.727876 3.497592 0.000000 36 H 7.843306 8.811910 8.542843 5.245355 5.211423 37 H 9.099590 8.383363 9.217197 5.628647 6.805501 38 H 10.991822 9.103669 10.832814 7.004673 8.928705 39 H 9.428030 7.388022 9.449292 5.000131 8.073209 40 H 7.128115 6.501697 7.550404 2.758982 5.623689 41 H 3.366856 5.163968 4.095528 3.167665 4.521610 42 H 3.386797 7.822896 4.648130 6.929940 6.061524 43 H 2.135387 7.906597 3.970818 6.557121 4.570428 44 H 2.817155 5.159666 2.705666 3.630505 2.567505 45 H 4.112118 4.598774 3.800784 2.535807 3.068471 46 H 4.260270 7.381396 6.168687 2.655965 3.061226 47 H 4.435387 8.581585 6.759708 3.899531 2.514259 48 H 3.079920 7.835951 5.637733 3.749936 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336710 0.000000 38 H 4.727133 2.458311 0.000000 39 H 6.290723 4.956591 4.301984 0.000000 40 H 4.746263 4.297257 4.956166 2.472959 0.000000 41 H 8.222496 8.794605 10.072378 7.344530 5.464491 42 H 11.094232 12.212370 13.882481 11.581778 9.514922 43 H 9.715163 11.120586 13.085355 11.535279 9.242375 44 H 5.988232 7.000909 8.947546 8.244569 6.076738 45 H 4.832416 5.443992 7.240878 6.600378 4.560028 46 H 5.819320 6.901131 8.477558 6.381362 4.040934 47 H 5.394061 7.007707 8.907863 7.553429 5.155229 48 H 6.714877 8.126436 9.937842 8.087035 5.700782 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977606 4.533251 0.000000 45 H 4.538871 7.175539 6.084899 1.772508 0.000000 46 H 3.518084 6.438937 6.085562 4.762007 4.407702 47 H 4.912420 6.912921 6.010018 4.911742 4.850898 48 H 3.563366 5.175705 4.578555 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413072248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988536570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1221 610. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2406 73. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000009 0.000001426 0.000000790 2 9 0.000000372 0.000001624 0.000001056 3 9 -0.000001059 0.000000111 -0.000000385 4 8 -0.000000428 -0.000000231 -0.000000127 5 7 0.000000919 -0.000000110 0.000000192 6 7 0.000001229 -0.000001073 -0.000000160 7 7 0.000001579 -0.000001028 0.000000152 8 7 -0.000000438 0.000000103 -0.000000189 9 7 -0.000000230 -0.000002961 -0.000001694 10 6 0.000001625 -0.000001070 -0.000000064 11 6 0.000001292 -0.000000413 0.000000475 12 6 0.000001037 0.000000261 0.000000433 13 6 -0.000000174 0.000000465 0.000000177 14 6 -0.000000396 0.000000998 0.000000404 15 6 -0.000001164 0.000001209 0.000000261 16 6 -0.000000007 0.000000779 0.000000384 17 6 0.000000040 0.000000697 0.000000424 18 6 0.000000186 0.000000185 0.000000065 19 6 0.000000038 -0.000002342 -0.000001435 20 6 -0.000000059 -0.000000571 -0.000000358 21 6 0.000000394 -0.000000749 -0.000000322 22 6 0.000000155 -0.000001219 -0.000000755 23 6 -0.000000319 -0.000001714 -0.000001168 24 6 -0.000000625 -0.000001574 -0.000001179 25 6 -0.000000578 -0.000000908 -0.000000659 26 6 -0.000000223 0.000000675 0.000000266 27 6 -0.000000695 0.000000277 0.000000019 28 6 -0.000000755 0.000000398 -0.000000097 29 6 -0.000000416 0.000001026 0.000000402 30 6 -0.000000158 0.000001424 0.000000857 31 6 0.000000107 0.000001125 0.000000782 32 1 0.000001733 -0.000001866 -0.000000356 33 1 0.000001349 0.000000165 0.000000672 34 1 -0.000000217 -0.000000210 -0.000000335 35 1 -0.000000123 0.000001414 0.000000795 36 1 0.000000164 0.000000777 0.000000635 37 1 0.000000591 -0.000000304 0.000000076 38 1 0.000000530 -0.000001431 -0.000000599 39 1 -0.000000805 -0.000001940 -0.000001439 40 1 -0.000000761 -0.000000847 -0.000000808 41 1 -0.000000727 -0.000000195 -0.000000425 42 1 -0.000000587 0.000001167 0.000000419 43 1 0.000000039 0.000001869 0.000001094 44 1 0.000001009 0.000000775 0.000000815 45 1 0.000000937 0.000000051 0.000000473 46 1 -0.000001537 0.000000769 -0.000000185 47 1 -0.000001473 0.000001583 0.000000350 48 1 -0.000001361 0.000001400 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002961 RMS 0.000000898 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 0.000000533 RMS 0.000000067 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= 6.68D-11 DEPred=-5.33D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00043 0.00128 0.00185 0.00358 0.00478 Eigenvalues --- 0.00578 0.00700 0.00923 0.01075 0.01139 Eigenvalues --- 0.01510 0.01653 0.01695 0.01801 0.01874 Eigenvalues --- 0.01930 0.01955 0.02029 0.02102 0.02155 Eigenvalues --- 0.02183 0.02202 0.02220 0.02265 0.02365 Eigenvalues --- 0.02453 0.02479 0.02644 0.02851 0.02981 Eigenvalues --- 0.03224 0.03405 0.03676 0.03915 0.04566 Eigenvalues --- 0.04777 0.04856 0.05203 0.05298 0.05477 Eigenvalues --- 0.05594 0.05824 0.05850 0.06556 0.06763 Eigenvalues --- 0.07486 0.07758 0.08357 0.09387 0.10073 Eigenvalues --- 0.11565 0.12248 0.12760 0.13709 0.14087 Eigenvalues --- 0.14270 0.14613 0.14917 0.14952 0.15405 Eigenvalues --- 0.15576 0.15738 0.15913 0.15953 0.16196 Eigenvalues --- 0.16745 0.17518 0.18085 0.19050 0.19614 Eigenvalues --- 0.20413 0.21118 0.21624 0.21885 0.22038 Eigenvalues --- 0.22166 0.22559 0.23095 0.23592 0.24204 Eigenvalues --- 0.24451 0.25151 0.25638 0.26028 0.27548 Eigenvalues --- 0.27881 0.28614 0.29030 0.30441 0.30932 Eigenvalues --- 0.31628 0.32366 0.32857 0.33472 0.33612 Eigenvalues --- 0.33858 0.34430 0.34536 0.34731 0.35197 Eigenvalues --- 0.35251 0.35356 0.35507 0.35582 0.35733 Eigenvalues --- 0.35897 0.36129 0.36388 0.36628 0.36757 Eigenvalues --- 0.37406 0.37654 0.38288 0.38616 0.40625 Eigenvalues --- 0.40926 0.41989 0.42297 0.42971 0.44653 Eigenvalues --- 0.44922 0.45171 0.46235 0.46653 0.47390 Eigenvalues --- 0.47542 0.48544 0.49014 0.50446 0.50835 Eigenvalues --- 0.51376 0.53351 0.55216 0.57691 0.59966 Eigenvalues --- 0.65980 0.82165 1.23750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-1.62455637D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.83351 0.15605 -0.00976 0.02922 -0.00901 Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.132103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926274 6.673715 2 9 0 -2.014833 10.809368 2.836335 3 9 0 2.403582 9.481207 -0.007283 4 8 0 1.073320 8.394752 4.462063 5 7 0 1.118699 11.163852 5.087791 6 7 0 2.143202 10.900714 5.930149 7 7 0 2.713876 12.533222 4.472604 8 7 0 -0.509844 7.358278 6.485081 9 7 0 3.787385 4.284576 11.983362 10 6 0 3.070892 11.746386 5.522151 11 6 0 1.479614 12.132301 4.227370 12 6 0 -0.105617 10.394871 5.142200 13 6 0 -0.065304 9.168651 4.189088 14 6 0 -1.364279 8.316391 4.369076 15 6 0 -1.369609 7.100451 3.431428 16 6 0 -1.497275 7.857347 5.797636 17 6 0 -2.208348 7.236660 8.038647 18 6 0 -0.889748 7.008719 7.764430 19 6 0 2.997207 4.747580 11.271961 20 6 0 0.110854 6.432128 8.681618 21 6 0 -0.107464 6.402874 10.064232 22 6 0 0.833245 5.848433 10.917187 23 6 0 2.017887 5.319961 10.391880 24 6 0 2.251843 5.352213 9.013023 25 6 0 1.301848 5.905460 8.168696 26 6 0 0.057830 9.654015 2.747346 27 6 0 1.183266 9.330998 1.991475 28 6 0 1.306155 9.807502 0.696408 29 6 0 0.343064 10.607127 0.103591 30 6 0 -0.785363 10.935814 0.846431 31 6 0 -0.906441 10.458287 2.140027 32 1 0 4.037414 11.802015 6.002457 33 1 0 0.820415 12.508971 3.458547 34 1 0 0.916319 7.957452 5.317658 35 1 0 -2.220441 8.952050 4.132482 36 1 0 -2.756590 7.023101 8.943997 37 1 0 -1.010502 6.831384 10.484959 38 1 0 0.658975 5.831148 11.986842 39 1 0 3.171046 4.943583 8.609153 40 1 0 1.477138 5.927199 7.099619 41 1 0 1.959026 8.713473 2.423663 42 1 0 0.474368 10.962656 -0.911101 43 1 0 -1.570755 11.558101 0.434456 44 1 0 -0.944932 11.045775 4.894980 45 1 0 -0.214892 10.059266 6.173894 46 1 0 -0.487698 6.482565 3.612529 47 1 0 -2.263822 6.495542 3.598441 48 1 0 -1.361992 7.422314 2.387668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898238 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651709 4.243825 4.788009 0.000000 5 N 5.467689 3.874757 5.517427 2.839280 0.000000 6 N 5.980916 5.183559 6.110311 3.095121 1.352188 7 N 7.656818 5.292423 5.429591 4.451794 2.190483 8 N 2.553375 5.242934 7.426013 2.770070 4.368863 9 N 9.349627 12.645423 13.141363 8.990530 10.099268 10 C 7.258034 5.827196 6.012568 4.043208 2.083044 11 C 6.608432 3.987016 5.080777 3.766886 1.344797 12 C 4.095267 3.022239 5.800693 2.419288 1.446804 13 C 4.035211 2.884884 4.878792 1.403531 2.488043 14 C 2.848387 2.997907 5.891187 2.440630 3.845747 15 C 3.718446 3.811366 5.632912 2.950479 5.044447 16 C 1.733991 4.213263 7.179880 2.946271 4.275532 17 C 1.718386 6.313932 9.541744 4.990238 5.932928 18 C 2.539958 6.324307 8.795381 4.084158 5.335109 19 C 8.192654 11.533672 12.246670 7.961024 9.107211 20 C 3.986524 7.605662 9.489493 4.752145 6.026654 21 C 4.705038 8.677426 10.826674 6.061858 6.995380 22 C 6.079279 9.900636 11.619253 6.943342 7.894113 23 C 6.761467 10.172643 11.207466 6.746056 7.943108 24 C 6.292610 9.280977 9.921569 5.599750 7.103985 25 C 4.975593 7.967607 8.991463 4.470786 6.097229 26 C 5.263407 2.374593 3.622208 2.357375 2.980392 27 C 6.428856 3.623149 2.346650 2.644324 3.598708 28 C 7.598822 4.075781 1.343873 4.028676 4.599900 29 C 7.840710 3.615034 2.350686 4.942080 5.074821 30 C 6.919842 2.342500 3.607503 4.794215 4.654739 31 C 5.596011 1.355226 4.064711 3.683678 3.645317 32 H 8.055174 6.902128 6.646241 4.771594 3.124541 33 H 6.773004 3.363693 4.866801 4.242382 2.133719 34 H 4.137088 4.783517 5.734873 0.973613 3.220993 35 H 2.847020 2.274181 6.228904 3.356794 4.117590 36 H 2.454660 7.224233 10.620502 6.052881 6.858134 37 H 4.432949 8.679544 11.347452 6.562143 7.241077 38 H 6.778577 10.754706 12.658025 7.960279 8.731894 39 H 7.115234 9.727600 9.768418 5.788729 7.436657 40 H 4.914433 7.362406 7.999832 3.634362 5.621251 41 H 6.572377 4.511610 2.587767 2.245247 3.715924 42 H 8.874985 4.501433 2.594888 5.985296 6.036750 43 H 7.357901 2.554767 4.505994 5.763638 5.389075 44 H 4.133525 2.332079 6.139429 3.359863 2.075980 45 H 3.537270 3.865455 6.737767 2.713017 2.044064 46 H 4.210358 4.653583 5.518549 2.610544 5.164432 47 H 3.469102 4.387698 6.610605 3.935652 5.954220 48 H 4.613175 3.478453 4.914710 3.343575 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460432 6.420473 0.000000 9 N 9.116907 11.207322 7.625281 0.000000 10 C 1.319937 1.359456 5.744945 9.896424 0.000000 11 C 2.203773 1.320711 5.643270 11.272444 2.087475 12 C 2.435965 3.601450 3.344791 9.964570 3.472919 13 C 3.302853 4.373164 2.957474 9.972367 4.272880 14 C 4.627970 5.867174 2.474979 10.038552 5.724089 15 C 5.746777 6.875602 3.182840 10.375900 6.758246 16 C 4.746863 6.430653 1.302563 8.885692 6.005719 17 C 6.066880 8.062166 2.305054 7.760437 7.385172 18 C 5.264123 7.371727 1.379584 6.862646 6.569625 19 C 8.193005 10.340587 6.483006 1.159675 9.058092 20 C 5.627547 7.855881 2.463289 5.387984 6.854590 21 C 6.510507 8.763984 3.726261 4.831159 7.699712 22 C 7.218869 9.473955 4.871045 3.508463 8.300562 23 C 7.146156 9.356995 5.080083 2.595372 8.131545 24 C 6.348368 8.508570 4.247553 3.510078 7.330926 25 C 5.538188 7.718947 2.868357 4.832890 6.652077 26 C 4.004157 4.280295 4.423045 11.315672 4.599576 27 C 4.347256 4.330474 5.191410 11.492850 4.675778 28 C 5.411821 4.865273 6.542575 12.808377 5.491936 29 C 6.105364 5.330934 7.211510 13.891254 6.172499 30 C 5.867019 5.286351 6.683491 13.754280 6.114743 31 C 4.884782 4.780478 5.352275 12.531478 5.377466 32 H 2.098955 2.151015 6.376306 9.609663 1.080719 33 H 3.231884 2.148044 6.120387 12.211308 3.147165 34 H 3.247026 4.988285 1.937996 8.134165 4.363487 35 H 5.105906 6.106387 3.316771 10.932319 6.143102 36 H 6.937371 8.959954 3.347607 7.717569 8.244877 37 H 6.873979 9.084623 4.065378 5.634817 8.089777 38 H 8.036601 10.276390 5.828176 3.489820 9.088433 39 H 6.612181 8.655788 4.887882 3.492770 7.471127 40 H 5.152393 7.215973 2.524628 5.646804 6.236297 41 H 4.136834 4.399823 4.942367 10.693263 4.476096 42 H 7.042127 6.038737 8.286357 14.894294 6.981611 43 H 6.665454 5.967877 7.441378 14.662573 6.889483 44 H 3.260243 3.972124 4.039227 10.879053 4.124444 45 H 2.515563 4.194345 2.734806 9.116752 3.750670 46 H 5.640305 6.899293 3.003152 9.652892 6.634608 47 H 6.653139 7.873704 3.486179 10.574137 7.728596 48 H 6.077403 6.861562 4.185576 11.333084 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342374 1.553598 0.000000 14 C 4.761196 2.549909 1.563995 0.000000 15 C 5.837047 3.921431 2.559826 1.535487 0.000000 16 C 5.440849 2.967378 2.521405 1.506384 2.487595 17 C 7.217632 4.773382 4.810856 3.917145 4.684923 18 C 6.661514 4.353961 4.257709 3.669280 4.360457 19 C 10.318113 8.893446 8.893364 8.911161 9.277879 20 C 7.362460 5.317675 5.263309 4.931986 5.495719 21 C 8.331513 6.337384 6.493736 6.138072 6.787762 22 C 9.201003 7.409591 7.556359 7.334691 7.902956 23 C 9.203201 7.604151 7.591227 7.529397 7.943121 24 C 8.334771 6.780066 6.573030 6.590064 6.879350 25 C 7.371513 5.594233 5.324923 5.230482 5.568339 26 C 3.217738 2.512153 1.526224 2.538039 3.004371 27 C 3.596435 3.566527 2.532742 3.629380 3.683202 28 C 4.231131 4.701402 3.806290 4.779448 4.687022 29 C 4.541305 5.062998 4.350547 5.133892 5.128793 30 C 4.241751 4.382729 3.848988 4.427816 4.661927 31 C 3.585050 3.107795 2.563070 3.125059 3.627300 32 H 3.130873 4.459238 5.201462 6.632933 7.612542 33 H 1.080515 2.856859 3.532128 4.814528 5.835155 34 H 4.351482 2.648802 1.924644 2.495952 3.085091 35 H 4.879899 2.752044 2.166734 1.092269 2.154950 36 H 8.142231 5.731505 5.869886 4.953890 5.684902 37 H 8.570755 6.485548 6.781904 6.303526 7.067790 38 H 10.029327 8.262039 8.512842 8.264403 8.883772 39 H 8.587120 7.243813 6.918247 7.065640 7.216542 40 H 6.837625 5.128031 4.621399 4.608444 4.789167 41 H 3.895071 3.805299 2.724302 3.871261 3.833698 42 H 5.364929 6.107472 5.433380 6.185758 6.097084 43 H 4.901087 5.065826 4.698203 5.102210 5.375216 44 H 2.739465 1.090524 2.189892 2.811044 4.229411 45 H 3.310255 1.090396 2.180603 2.759723 4.196317 46 H 6.013972 4.218059 2.779549 2.168796 1.091947 47 H 6.795728 4.716546 3.511105 2.172221 1.092440 48 H 5.800277 4.242879 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365964 0.000000 19 C 7.735584 6.614200 5.702977 0.000000 20 C 3.596482 2.537593 1.474753 4.228311 0.000000 21 C 4.717087 3.035112 2.503619 3.719891 1.400050 22 C 5.973011 4.411854 3.775560 2.453665 2.420809 23 C 6.316785 5.203124 4.267288 1.435698 2.792613 24 C 5.538077 4.939014 3.764651 2.454373 2.420719 25 C 4.155344 3.756393 2.486706 3.720911 1.399620 26 C 3.866605 6.243160 5.750359 10.265578 6.752700 27 C 4.883012 7.242761 6.558763 10.508354 7.369635 28 C 6.138799 8.536360 7.912781 11.845032 8.751313 29 C 6.585611 8.990821 8.553175 12.888415 9.542907 30 C 5.873517 8.211979 7.955607 12.700147 9.081660 31 C 4.526817 6.845989 6.598008 11.456128 7.748372 32 H 6.799642 7.999880 7.096278 8.866496 7.171573 33 H 5.699178 7.612358 7.191527 11.226177 8.044375 34 H 2.462892 4.205576 3.185697 7.077224 3.780426 35 H 2.119924 4.266244 4.328778 9.791505 5.699086 36 H 3.490190 1.079738 2.208321 6.610869 2.939443 37 H 4.822920 2.753820 2.728976 4.585122 2.160760 38 H 6.860115 5.077918 4.649084 2.674416 3.403839 39 H 6.179634 5.875505 4.633400 2.675664 3.403791 40 H 3.777270 4.022347 2.685854 4.594621 2.150444 41 H 4.905370 7.146750 6.288520 9.751846 6.912473 42 H 7.650978 10.058728 9.631161 13.907511 10.614993 43 H 6.516492 8.769555 8.653852 13.590474 9.854902 44 H 3.359456 5.097865 4.953242 9.791507 6.061275 45 H 2.575756 3.926610 3.505862 8.032550 4.421642 46 H 2.771996 4.808308 4.204374 8.591951 5.104554 47 H 2.697881 4.501973 4.416660 9.466610 5.610864 48 H 3.440266 5.717023 5.413283 10.251217 6.539384 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788415 2.425798 1.398936 0.000000 25 C 2.413843 2.788735 2.407918 1.386167 0.000000 26 C 8.008374 9.045995 9.003597 7.910620 6.707480 27 C 8.683852 9.587445 9.346219 8.140929 7.064448 28 C 10.067072 10.970971 10.707323 9.482089 8.429771 29 C 10.820955 11.824521 11.687944 10.518343 9.384607 30 C 10.294413 11.398310 11.424168 10.348645 9.125595 31 C 8.937436 10.065575 10.151216 9.126052 7.870809 32 H 7.926459 8.358613 8.084711 7.338373 6.851662 33 H 9.043255 9.999712 10.059171 9.171716 8.125493 34 H 5.098511 5.984112 5.823877 4.714512 3.533797 35 H 6.793278 8.061616 8.386630 7.535239 6.162731 36 H 2.942359 4.261484 5.271877 5.280249 4.280320 37 H 1.084486 2.133640 3.385883 3.872653 3.401379 38 H 2.147261 1.083896 2.156817 3.407375 3.872602 39 H 3.872391 3.407504 2.156281 1.083985 2.147815 40 H 3.395020 3.872290 3.391184 2.142870 1.083571 41 H 8.245456 9.034146 8.660939 7.402937 6.428237 42 H 11.899078 12.891565 12.727130 11.537969 10.426057 43 H 11.020443 12.176501 12.285888 11.256870 10.001133 44 H 6.998503 8.151151 8.472258 7.719734 6.495235 45 H 5.339987 6.428727 6.725899 6.025096 4.851169 46 H 6.463389 7.450171 7.320465 6.160204 4.928913 47 H 6.816518 7.973369 8.115777 7.142558 5.826614 48 H 7.844917 8.947002 8.939288 7.825627 6.543483 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824751 2.428693 1.385055 0.000000 30 C 2.442839 2.786048 2.381185 1.390393 0.000000 31 C 1.394815 2.379018 2.720871 2.393843 1.384226 32 H 5.571960 5.508181 6.292218 7.062053 7.112952 33 H 3.039427 3.519016 3.894007 3.885949 3.446229 34 H 3.197160 3.608515 4.993056 5.876724 5.635444 35 H 2.757150 4.038902 4.997528 5.053988 4.097914 36 H 7.296654 8.317837 9.606326 10.030247 9.206825 37 H 8.305375 9.121401 10.489992 11.129294 10.478467 38 H 10.017184 10.603357 11.987666 12.810988 12.339064 39 H 8.138862 8.185007 9.473493 10.602726 10.574491 40 H 5.903040 6.145351 7.489132 8.493071 8.325113 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404378 2.147169 1.083163 2.162536 43 H 3.409882 3.868970 3.377844 2.162528 1.083423 44 H 2.748610 3.987483 4.922268 4.980838 4.053184 45 H 3.461191 4.469659 5.690328 6.120461 5.429147 46 H 3.332302 3.678791 4.772512 5.478578 5.250841 47 H 4.011283 4.743898 5.668828 5.992909 5.429127 48 H 2.669411 3.205992 3.958345 4.274021 3.879768 31 32 33 34 35 31 C 0.000000 32 H 6.416048 0.000000 33 H 2.987613 4.161772 0.000000 34 H 4.435535 4.999084 4.917501 0.000000 35 H 2.822273 7.125999 4.727863 3.497589 0.000000 36 H 7.843313 8.811876 8.542827 5.245342 5.211427 37 H 9.099624 8.383404 9.217252 5.628648 6.805523 38 H 10.991848 9.103733 10.832876 7.004671 8.928720 39 H 9.428015 7.388067 9.449302 5.000114 8.073198 40 H 7.128097 6.501711 7.550392 2.758955 5.623675 41 H 3.366857 5.163967 4.095513 3.167651 4.521606 42 H 3.386798 7.822857 4.648081 6.929935 6.061539 43 H 2.135386 7.906559 3.970765 6.557124 4.570448 44 H 2.817160 5.159668 2.705685 3.630516 2.567492 45 H 4.112122 4.598769 3.800794 2.535823 3.068471 46 H 4.260279 7.381391 6.168666 2.655941 3.061226 47 H 4.435403 8.581580 6.759691 3.899511 2.514261 48 H 3.079933 7.835946 5.637709 3.749922 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336695 0.000000 38 H 4.727129 2.458308 0.000000 39 H 6.290738 4.956590 4.301983 0.000000 40 H 4.746281 4.297259 4.956165 2.472958 0.000000 41 H 8.222478 8.794593 10.072355 7.344478 5.464440 42 H 11.094238 12.212389 13.882485 11.581733 9.514883 43 H 9.715179 11.120628 13.085385 11.535259 9.242354 44 H 5.988201 7.000947 8.947590 8.244580 6.076733 45 H 4.832389 5.444033 7.240924 6.600400 4.560034 46 H 5.819330 6.901109 8.477519 6.381311 4.040892 47 H 5.394080 7.007691 8.907830 7.553384 5.155196 48 H 6.714887 8.126430 9.937819 8.086990 5.700746 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469900 5.977616 4.533255 0.000000 45 H 4.538867 7.175538 6.084901 1.772507 0.000000 46 H 3.518069 6.438945 6.085575 4.761998 4.407698 47 H 4.912409 6.912941 6.010046 4.911731 4.850896 48 H 3.563361 5.175724 4.578576 4.426062 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729799 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5419125258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994588617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000054 0.000010 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000029 0.000000920 0.000000850 2 9 0.000000407 0.000001707 0.000001338 3 9 -0.000001509 -0.000000067 -0.000000474 4 8 -0.000001562 -0.000000122 0.000001170 5 7 0.000002339 0.000000494 0.000000608 6 7 0.000000658 -0.000001242 -0.000000845 7 7 0.000000522 -0.000000392 0.000000080 8 7 0.000000997 -0.000000339 0.000001308 9 7 -0.000000251 -0.000002466 -0.000001913 10 6 0.000001936 -0.000001676 0.000000294 11 6 0.000001783 -0.000001014 0.000000278 12 6 0.000001166 0.000000204 0.000000132 13 6 0.000001445 0.000001197 -0.000000620 14 6 -0.000000971 -0.000000079 0.000000410 15 6 -0.000000628 0.000001330 -0.000000135 16 6 -0.000001141 0.000001870 -0.000000330 17 6 0.000001070 0.000001053 0.000000397 18 6 -0.000000908 -0.000000700 0.000000144 19 6 0.000001379 -0.000003558 -0.000001237 20 6 -0.000000052 -0.000000481 -0.000000016 21 6 0.000000071 -0.000000172 -0.000001629 22 6 -0.000000400 -0.000000679 -0.000000581 23 6 -0.000001064 -0.000001850 -0.000000451 24 6 -0.000000037 -0.000001626 -0.000002096 25 6 -0.000001357 -0.000000275 0.000000026 26 6 -0.000001059 0.000001105 0.000000425 27 6 -0.000001258 0.000000460 0.000000578 28 6 0.000000892 0.000000046 -0.000000350 29 6 -0.000001074 0.000001721 0.000000813 30 6 -0.000000766 0.000001296 0.000000985 31 6 0.000001074 -0.000000201 0.000000937 32 1 0.000001646 -0.000001722 -0.000000465 33 1 0.000001509 -0.000000041 0.000001011 34 1 -0.000000194 0.000000461 -0.000001132 35 1 -0.000000386 0.000001633 0.000000713 36 1 0.000000481 0.000000772 0.000000155 37 1 0.000000604 -0.000000437 -0.000000031 38 1 0.000000494 -0.000001475 -0.000000330 39 1 -0.000000719 -0.000002059 -0.000001366 40 1 -0.000000841 -0.000000968 -0.000000870 41 1 -0.000000680 -0.000000008 -0.000000658 42 1 -0.000000538 0.000001253 0.000000124 43 1 0.000000147 0.000001809 0.000000934 44 1 0.000000879 0.000000955 0.000000628 45 1 0.000000899 -0.000000141 0.000000720 46 1 -0.000001709 0.000000839 -0.000000285 47 1 -0.000001982 0.000001312 0.000000478 48 1 -0.000001342 0.000001351 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001063 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 0.000000394 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= -4.55D-12 DEPred=-6.13D-12 R= 7.42D-01 Trust test= 7.42D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00162 0.00312 0.00374 0.00512 0.00616 Eigenvalues --- 0.00670 0.00836 0.01072 0.01110 0.01304 Eigenvalues --- 0.01637 0.01758 0.01817 0.01870 0.01917 Eigenvalues --- 0.01984 0.02023 0.02065 0.02146 0.02179 Eigenvalues --- 0.02193 0.02214 0.02272 0.02293 0.02353 Eigenvalues --- 0.02406 0.02429 0.02707 0.02755 0.02871 Eigenvalues --- 0.03300 0.03380 0.03600 0.03923 0.04497 Eigenvalues --- 0.04781 0.04867 0.05194 0.05435 0.05455 Eigenvalues --- 0.05555 0.05869 0.06298 0.06555 0.06838 Eigenvalues --- 0.07336 0.07806 0.08306 0.09249 0.09653 Eigenvalues --- 0.11891 0.13414 0.13597 0.14137 0.14320 Eigenvalues --- 0.14484 0.14718 0.15046 0.15410 0.15643 Eigenvalues --- 0.15735 0.15884 0.15933 0.15961 0.16211 Eigenvalues --- 0.16912 0.17596 0.18818 0.19140 0.19561 Eigenvalues --- 0.20678 0.20809 0.21388 0.21441 0.22320 Eigenvalues --- 0.22409 0.22906 0.23231 0.23418 0.23999 Eigenvalues --- 0.24374 0.25228 0.25315 0.25880 0.26816 Eigenvalues --- 0.27591 0.28198 0.28859 0.29729 0.30317 Eigenvalues --- 0.31181 0.31896 0.33038 0.33423 0.33636 Eigenvalues --- 0.34071 0.34326 0.34625 0.34794 0.34932 Eigenvalues --- 0.35173 0.35375 0.35524 0.35568 0.35793 Eigenvalues --- 0.35885 0.36033 0.36431 0.36501 0.36847 Eigenvalues --- 0.37305 0.37686 0.37976 0.38301 0.38622 Eigenvalues --- 0.40225 0.41522 0.42571 0.43475 0.44251 Eigenvalues --- 0.44752 0.45535 0.46054 0.46130 0.47342 Eigenvalues --- 0.47928 0.48061 0.49007 0.50071 0.50362 Eigenvalues --- 0.51335 0.52368 0.52958 0.53844 0.57889 Eigenvalues --- 0.59403 0.65022 1.25511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-7.77297097D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04395 0.56998 0.34444 0.00610 0.03552 Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.175768D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992094 7.926221 6.673684 2 9 0 -2.014830 10.809371 2.836362 3 9 0 2.403550 9.481219 -0.007315 4 8 0 1.073324 8.394737 4.462046 5 7 0 1.118728 11.163827 5.087801 6 7 0 2.143236 10.900665 5.930142 7 7 0 2.713895 12.533219 4.472642 8 7 0 -0.509838 7.358276 6.485076 9 7 0 3.787404 4.284646 11.983382 10 6 0 3.070922 11.746352 5.522162 11 6 0 1.479634 12.132300 4.227403 12 6 0 -0.105595 10.394856 5.142204 13 6 0 -0.065294 9.168645 4.189080 14 6 0 -1.364275 8.316387 4.369066 15 6 0 -1.369615 7.100456 3.431406 16 6 0 -1.497271 7.857333 5.797622 17 6 0 -2.208358 7.236616 8.038621 18 6 0 -0.889753 7.008700 7.764417 19 6 0 2.997211 4.747627 11.271982 20 6 0 0.110848 6.432127 8.681616 21 6 0 -0.107471 6.402898 10.064229 22 6 0 0.833237 5.848472 10.917196 23 6 0 2.017880 5.319989 10.391899 24 6 0 2.251837 5.352219 9.013041 25 6 0 1.301843 5.905453 8.168705 26 6 0 0.057831 9.654019 2.747343 27 6 0 1.183259 9.331007 1.991460 28 6 0 1.306135 9.807515 0.696392 29 6 0 0.343036 10.607143 0.103591 30 6 0 -0.785384 10.935825 0.846443 31 6 0 -0.906447 10.458291 2.140038 32 1 0 4.037447 11.801970 6.002463 33 1 0 0.820427 12.508991 3.458599 34 1 0 0.916332 7.957450 5.317647 35 1 0 -2.220435 8.952051 4.132480 36 1 0 -2.756606 7.023038 8.943961 37 1 0 -1.010510 6.831415 10.484948 38 1 0 0.658967 5.831206 11.986852 39 1 0 3.171041 4.943582 8.609179 40 1 0 1.477132 5.927172 7.099627 41 1 0 1.959024 8.713480 2.423635 42 1 0 0.474328 10.962677 -0.911102 43 1 0 -1.570781 11.558112 0.434479 44 1 0 -0.944903 11.045771 4.894991 45 1 0 -0.214872 10.059240 6.173895 46 1 0 -0.487707 6.482563 3.612498 47 1 0 -2.263831 6.495551 3.598418 48 1 0 -1.362000 7.422328 2.387650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651717 4.243819 4.788020 0.000000 5 N 5.467721 3.874765 5.517440 2.839276 0.000000 6 N 5.980952 5.183563 6.110318 3.095108 1.352187 7 N 7.656848 5.292438 5.429643 4.451811 2.190482 8 N 2.553376 5.242916 7.426025 2.770073 4.368847 9 N 9.349628 12.645391 13.141393 8.990526 10.099208 10 C 7.258069 5.827206 6.012598 4.043212 2.083043 11 C 6.608460 3.987031 5.080816 3.766898 1.344796 12 C 4.095298 3.022236 5.800697 2.419285 1.446805 13 C 4.035223 2.884878 4.878793 1.403529 2.488044 14 C 2.848383 2.997895 5.891183 2.440629 3.845751 15 C 3.718426 3.811356 5.632903 2.950480 5.044450 16 C 1.733991 4.213248 7.179881 2.946273 4.275535 17 C 1.718385 6.313915 9.541751 4.990247 5.932945 18 C 2.539957 6.324288 8.795396 4.084167 5.335105 19 C 8.192654 11.533646 12.246708 7.961029 9.107164 20 C 3.986522 7.605640 9.489519 4.752154 6.026634 21 C 4.705035 8.677389 10.826693 6.061860 6.995345 22 C 6.079276 9.900600 11.619280 6.943347 7.894071 23 C 6.761465 10.172620 11.207507 6.746067 7.943071 24 C 6.292606 9.280965 9.921616 5.599764 7.103959 25 C 4.975589 7.967598 8.991505 4.470803 6.097213 26 C 5.263410 2.374592 3.622209 2.357376 2.980397 27 C 6.428858 3.623147 2.346651 2.644331 3.598711 28 C 7.598819 4.075782 1.343872 4.028684 4.599910 29 C 7.840699 3.615033 2.350686 4.942084 5.074834 30 C 6.919827 2.342500 3.607504 4.794216 4.654755 31 C 5.596003 1.355226 4.064711 3.683676 3.645328 32 H 8.055211 6.902138 6.646272 4.771598 3.124541 33 H 6.773025 3.363713 4.866851 4.242399 2.133717 34 H 4.137100 4.783507 5.734885 0.973612 3.220971 35 H 2.847016 2.274166 6.228897 3.356793 4.117596 36 H 2.454659 7.224217 10.620508 6.052891 6.858158 37 H 4.432945 8.679496 11.347460 6.562140 7.241039 38 H 6.778576 10.754663 12.658049 7.960282 8.731846 39 H 7.115231 9.727598 9.768478 5.788748 7.436636 40 H 4.914428 7.362411 7.999882 3.634387 5.621250 41 H 6.572387 4.511610 2.587768 2.245258 3.715923 42 H 8.874971 4.501433 2.594888 5.985301 6.036766 43 H 7.357883 2.554768 4.505993 5.763639 5.389093 44 H 4.133562 2.332077 6.139427 3.359861 2.075978 45 H 3.537304 3.865446 6.737774 2.713014 2.044066 46 H 4.210341 4.653575 5.518545 2.610548 5.164435 47 H 3.469070 4.387685 6.610595 3.935653 5.954223 48 H 4.613156 3.478447 4.914697 3.343576 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460412 6.420466 0.000000 9 N 9.116837 11.207256 7.625277 0.000000 10 C 1.319937 1.359456 5.744933 9.896351 0.000000 11 C 2.203772 1.320711 5.643261 11.272385 2.087475 12 C 2.435966 3.601449 3.344777 9.964528 3.472920 13 C 3.302847 4.373175 2.957474 9.972355 4.272884 14 C 4.627968 5.867186 2.474983 10.038552 5.724095 15 C 5.746772 6.875619 3.182859 10.375929 6.758253 16 C 4.746865 6.430661 1.302565 8.885690 6.005725 17 C 6.066903 8.062183 2.305054 7.760440 7.385194 18 C 5.264122 7.371728 1.379584 6.862647 6.569627 19 C 8.192949 10.340539 6.483005 1.159674 9.058036 20 C 5.627526 7.855867 2.463289 5.387986 6.854573 21 C 6.510474 8.763948 3.726256 4.831169 7.699679 22 C 7.218827 9.473912 4.871042 3.508475 8.300519 23 C 7.146114 9.356962 5.080082 2.595374 8.131505 24 C 6.348332 8.508554 4.247554 3.510072 7.330898 25 C 5.538164 7.718942 2.868360 4.832886 6.652062 26 C 4.004154 4.280318 4.423046 11.315666 4.599586 27 C 4.347252 4.330505 5.191419 11.492860 4.675791 28 C 5.411825 4.865317 6.542583 12.808392 5.491960 29 C 6.105373 5.330980 7.211511 13.891259 6.172526 30 C 5.867030 5.286392 6.683484 13.754271 6.114769 31 C 4.884788 4.780506 5.352266 12.531462 5.377484 32 H 2.098956 2.151016 6.376295 9.609583 1.080719 33 H 3.231882 2.148044 6.120379 12.211254 3.147164 34 H 3.246993 4.988280 1.938004 8.134160 4.363470 35 H 5.105909 6.106397 3.316771 10.932312 6.143109 36 H 6.937403 8.959977 3.347606 7.717573 8.244907 37 H 6.873949 9.084580 4.065369 5.634830 8.089743 38 H 8.036555 10.276335 5.828172 3.489839 9.088382 39 H 6.612146 8.655780 4.887886 3.492756 7.471103 40 H 5.152381 7.215988 2.524634 5.646796 6.236298 41 H 4.136824 4.399848 4.942384 10.693283 4.476104 42 H 7.042139 6.038788 8.286358 14.894303 6.981643 43 H 6.665469 5.967918 7.441368 14.662558 6.889512 44 H 3.260245 3.972113 4.039217 10.879008 4.124440 45 H 2.515569 4.194343 2.734784 9.116703 3.750673 46 H 5.640299 6.899315 3.003177 9.652933 6.634617 47 H 6.653136 7.873720 3.486199 10.574174 7.728603 48 H 6.077398 6.861583 4.185593 11.333114 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761206 2.549912 1.563998 0.000000 15 C 5.837062 3.921434 2.559829 1.535487 0.000000 16 C 5.440854 2.967382 2.521409 1.506384 2.487597 17 C 7.217644 4.773397 4.810865 3.917144 4.684918 18 C 6.661511 4.353958 4.257713 3.669281 4.360466 19 C 10.318068 8.893412 8.893359 8.911165 9.277909 20 C 7.362443 5.317660 5.263310 4.931989 5.495738 21 C 8.331475 6.337354 6.493728 6.138068 6.787778 22 C 9.200960 7.409558 7.556352 7.334690 7.902979 23 C 9.203168 7.604125 7.591227 7.529402 7.943150 24 C 8.334754 6.780048 6.573036 6.590073 6.879381 25 C 7.371506 5.594223 5.324932 5.230492 5.568367 26 C 3.217760 2.512152 1.526222 2.538037 3.004368 27 C 3.596460 3.566527 2.532742 3.629379 3.683201 28 C 4.231166 4.701404 3.806290 4.779444 4.687015 29 C 4.541342 5.062999 4.350544 5.133883 5.128780 30 C 4.241787 4.382730 3.848984 4.427803 4.661911 31 C 3.585078 3.107795 2.563065 3.125048 3.627287 32 H 3.130872 4.459239 5.201466 6.632939 7.612548 33 H 1.080514 2.856853 3.532141 4.814541 5.835175 34 H 4.351473 2.648785 1.924642 2.495958 3.085108 35 H 4.879908 2.752049 2.166736 1.092269 2.154949 36 H 8.142249 5.731525 5.869896 4.953888 5.684892 37 H 8.570710 6.485514 6.781889 6.303515 7.067799 38 H 10.029274 8.262001 8.512831 8.264399 8.883794 39 H 8.587112 7.243800 6.918258 7.065654 7.216578 40 H 6.837638 5.128033 4.621418 4.608460 4.789196 41 H 3.895090 3.805299 2.724305 3.871266 3.833704 42 H 5.364969 6.107475 5.433378 6.185748 6.097069 43 H 4.901123 5.065829 4.698200 5.102196 5.375197 44 H 2.739452 1.090524 2.189892 2.811052 4.229418 45 H 3.310251 1.090397 2.180601 2.759723 4.196317 46 H 6.013990 4.218062 2.779553 2.168796 1.091947 47 H 6.795741 4.716550 3.511108 2.172221 1.092441 48 H 5.800294 4.242882 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596481 2.537590 1.474752 4.228313 0.000000 21 C 4.717081 3.035112 2.503617 3.719898 1.400048 22 C 5.973008 4.411853 3.775559 2.453674 2.420809 23 C 6.316785 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454370 2.420719 25 C 4.155346 3.756385 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750361 10.265579 6.752703 27 C 4.883014 7.242769 6.558774 10.508372 7.369652 28 C 6.138798 8.536364 7.912791 11.845054 8.751329 29 C 6.585604 8.990815 8.553176 12.888427 9.542913 30 C 5.873505 8.211968 7.955599 12.700145 9.081655 31 C 4.526807 6.845980 6.597999 11.456118 7.748363 32 H 6.799649 7.999906 7.096282 8.866436 7.171559 33 H 5.699182 7.612364 7.191521 11.226136 8.044358 34 H 2.462900 4.205590 3.185710 7.077226 3.780437 35 H 2.119923 4.266239 4.328775 9.791502 5.699082 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822910 2.753824 2.728974 4.585131 2.160759 38 H 6.860111 5.077919 4.649084 2.674429 3.403840 39 H 6.179638 5.875498 4.633399 2.675656 3.403791 40 H 3.777275 4.022336 2.685850 4.594618 2.150442 41 H 4.905380 7.146767 6.288542 9.751875 6.912500 42 H 7.650970 10.058721 9.631161 13.907527 10.615001 43 H 6.516478 8.769539 8.653840 13.590465 9.854891 44 H 3.359463 5.097881 4.953240 9.791471 6.061258 45 H 2.575756 3.926626 3.505854 8.032509 4.421618 46 H 2.772000 4.808306 4.204390 8.591994 5.104584 47 H 2.697882 4.501961 4.416668 9.466646 5.610885 48 H 3.440267 5.717017 5.413292 10.251249 6.539403 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008366 9.045991 9.003602 7.910633 6.707494 27 C 8.683859 9.587457 9.346242 8.140959 7.064477 28 C 10.067078 10.970984 10.707349 9.482123 8.429802 29 C 10.820949 11.824522 11.687959 10.518367 9.384630 30 C 10.294395 11.398296 11.424168 10.348656 9.125605 31 C 8.937414 10.065557 10.151209 9.126056 7.870813 32 H 7.926429 8.358571 8.084670 7.338343 6.851646 33 H 9.043214 9.999668 10.059140 9.171704 8.125489 34 H 5.098514 5.984116 5.823885 4.714524 3.533814 35 H 6.793264 8.061606 8.386627 7.535242 6.162736 36 H 2.942361 4.261484 5.271870 5.280238 4.280307 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034171 8.660975 7.402978 6.428276 42 H 11.899074 12.891569 12.727148 11.537997 10.426082 43 H 11.020418 12.176480 12.285882 11.256876 10.001139 44 H 6.998470 8.151114 8.472229 7.719716 6.495225 45 H 5.339950 6.428686 6.725863 6.025068 4.851148 46 H 6.463418 7.450207 7.320507 6.160247 4.928952 47 H 6.816538 7.973397 8.115810 7.142591 5.826643 48 H 7.844931 8.947025 8.939319 7.825661 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571969 5.508193 6.292242 7.062080 7.112978 33 H 3.039457 3.519052 3.894055 3.886001 3.446279 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038899 4.997521 5.053975 4.097897 36 H 7.296656 8.317844 9.606330 10.030241 9.206813 37 H 8.305358 9.121399 10.489988 11.129276 10.478436 38 H 10.017175 10.603365 11.987675 12.810983 12.339043 39 H 8.138883 8.185046 9.473538 10.602763 10.574514 40 H 5.903065 6.145390 7.489173 8.493105 8.325136 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987479 4.922264 4.980833 4.053181 45 H 3.461189 4.469660 5.690331 6.120462 5.429146 46 H 3.332303 3.678794 4.772509 5.478570 5.250829 47 H 4.011280 4.743897 5.668820 5.992893 5.429107 48 H 2.669409 3.205989 3.958334 4.274005 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987652 4.161772 0.000000 34 H 4.435530 4.999067 4.917498 0.000000 35 H 2.822259 7.126006 4.727872 3.497593 0.000000 36 H 7.843304 8.811911 8.542836 5.245355 5.211422 37 H 9.099592 8.383374 9.217200 5.628647 6.805502 38 H 10.991823 9.103685 10.832820 7.004673 8.928706 39 H 9.428028 7.388039 9.449301 5.000130 8.073207 40 H 7.128114 6.501710 7.550410 2.758981 5.623687 41 H 3.366856 5.163974 4.095541 3.167664 4.521609 42 H 3.386797 7.822890 4.648134 6.929940 6.061524 43 H 2.135387 7.906588 3.970812 6.557121 4.570429 44 H 2.817158 5.159665 2.705665 3.630505 2.567502 45 H 4.112119 4.598773 3.800784 2.535804 3.068472 46 H 4.260270 7.381399 6.168690 2.655965 3.061226 47 H 4.435389 8.581587 6.759709 3.899530 2.514259 48 H 3.079921 7.835954 5.637735 3.749938 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336710 0.000000 38 H 4.727133 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746265 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794605 10.072377 7.344527 5.464488 42 H 11.094230 12.212371 13.882482 11.581775 9.514920 43 H 9.715162 11.120589 13.085357 11.535277 9.242373 44 H 5.988223 7.000908 8.947546 8.244568 6.076737 45 H 4.832412 5.443994 7.240879 6.600376 4.560026 46 H 5.819323 6.901130 8.477555 6.381358 4.040931 47 H 5.394061 7.007704 8.907858 7.553421 5.155223 48 H 6.714877 8.126436 9.937840 8.087031 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469897 5.977611 4.533254 0.000000 45 H 4.538871 7.175540 6.084900 1.772508 0.000000 46 H 3.518079 6.438935 6.085562 4.762005 4.407699 47 H 4.912416 6.912922 6.010022 4.911739 4.850896 48 H 3.563365 5.175705 4.578557 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412397407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987861736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000046 -0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1637 135. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3043 2471. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000114 0.000001390 0.000000840 2 9 0.000000317 0.000001639 0.000001125 3 9 -0.000001073 0.000000065 -0.000000388 4 8 -0.000000319 -0.000000142 -0.000000323 5 7 0.000001103 -0.000000510 0.000000278 6 7 0.000001203 -0.000000786 0.000000114 7 7 0.000001642 -0.000000983 0.000000044 8 7 -0.000000330 0.000000271 -0.000000148 9 7 -0.000000317 -0.000002873 -0.000001827 10 6 0.000001590 -0.000001306 -0.000000214 11 6 0.000001468 -0.000000152 0.000000411 12 6 0.000000728 0.000000334 0.000000501 13 6 -0.000000046 0.000000369 0.000000341 14 6 -0.000000471 0.000001027 0.000000398 15 6 -0.000001232 0.000001164 0.000000190 16 6 -0.000000136 0.000000758 0.000000300 17 6 -0.000000042 0.000000778 0.000000469 18 6 -0.000000162 0.000000128 0.000000048 19 6 -0.000000166 -0.000002332 -0.000001433 20 6 -0.000000129 -0.000000479 -0.000000314 21 6 0.000000210 -0.000000698 -0.000000100 22 6 0.000000372 -0.000001354 -0.000000608 23 6 -0.000000148 -0.000001766 -0.000001066 24 6 -0.000000570 -0.000001589 -0.000001147 25 6 -0.000000162 -0.000001063 -0.000000830 26 6 -0.000000156 0.000000678 0.000000238 27 6 -0.000000609 0.000000331 -0.000000104 28 6 -0.000000695 0.000000482 0.000000058 29 6 -0.000000519 0.000001047 0.000000432 30 6 -0.000000102 0.000001423 0.000000715 31 6 0.000000083 0.000001140 0.000000703 32 1 0.000001695 -0.000001860 -0.000000402 33 1 0.000001345 0.000000112 0.000000617 34 1 -0.000000353 -0.000000253 -0.000000241 35 1 -0.000000148 0.000001414 0.000000799 36 1 0.000000296 0.000000781 0.000000595 37 1 0.000000558 -0.000000336 0.000000032 38 1 0.000000498 -0.000001424 -0.000000633 39 1 -0.000000830 -0.000001926 -0.000001469 40 1 -0.000000787 -0.000000827 -0.000000817 41 1 -0.000000733 -0.000000172 -0.000000389 42 1 -0.000000595 0.000001161 0.000000430 43 1 0.000000019 0.000001838 0.000001112 44 1 0.000000991 0.000000660 0.000000831 45 1 0.000000893 0.000000148 0.000000434 46 1 -0.000001473 0.000000737 -0.000000176 47 1 -0.000001462 0.000001579 0.000000303 48 1 -0.000001361 0.000001374 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000000896 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 0.000000060 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -7.82D-11 DEPred=-1.18D-10 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00124 0.00209 0.00390 0.00404 0.00495 Eigenvalues --- 0.00670 0.00690 0.01052 0.01117 0.01298 Eigenvalues --- 0.01437 0.01665 0.01716 0.01841 0.01937 Eigenvalues --- 0.01945 0.02037 0.02070 0.02120 0.02134 Eigenvalues --- 0.02194 0.02224 0.02256 0.02333 0.02372 Eigenvalues --- 0.02464 0.02504 0.02620 0.02741 0.03110 Eigenvalues --- 0.03200 0.03530 0.03728 0.04032 0.04412 Eigenvalues --- 0.04755 0.05098 0.05286 0.05362 0.05453 Eigenvalues --- 0.05525 0.05682 0.06201 0.06375 0.07061 Eigenvalues --- 0.07228 0.07916 0.08185 0.09244 0.10297 Eigenvalues --- 0.11259 0.13382 0.13435 0.13839 0.13977 Eigenvalues --- 0.14487 0.14605 0.14889 0.15238 0.15582 Eigenvalues --- 0.15689 0.15824 0.15957 0.15980 0.16124 Eigenvalues --- 0.17045 0.17927 0.17979 0.18837 0.19529 Eigenvalues --- 0.20750 0.20969 0.21662 0.21966 0.22148 Eigenvalues --- 0.22262 0.22780 0.22977 0.23253 0.24023 Eigenvalues --- 0.24197 0.24926 0.25297 0.25644 0.27266 Eigenvalues --- 0.28147 0.28578 0.28874 0.29481 0.30809 Eigenvalues --- 0.31370 0.31616 0.32623 0.32993 0.33313 Eigenvalues --- 0.33767 0.34154 0.34465 0.35019 0.35079 Eigenvalues --- 0.35216 0.35258 0.35467 0.35611 0.35658 Eigenvalues --- 0.35778 0.36044 0.36340 0.36808 0.37054 Eigenvalues --- 0.37234 0.37298 0.38364 0.38709 0.40511 Eigenvalues --- 0.41015 0.42064 0.43261 0.43654 0.43996 Eigenvalues --- 0.44948 0.45935 0.46144 0.47086 0.47494 Eigenvalues --- 0.48667 0.48980 0.49773 0.50364 0.50567 Eigenvalues --- 0.51267 0.53469 0.53899 0.55139 0.57921 Eigenvalues --- 0.60306 0.67465 1.24470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-2.87906964D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60493 0.11689 0.39043 -0.10700 -0.00526 Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.661200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926236 6.673691 2 9 0 -2.014830 10.809369 2.836360 3 9 0 2.403552 9.481213 -0.007312 4 8 0 1.073325 8.394741 4.462048 5 7 0 1.118726 11.163836 5.087794 6 7 0 2.143240 10.900679 5.930130 7 7 0 2.713888 12.533225 4.472617 8 7 0 -0.509837 7.358279 6.485081 9 7 0 3.787392 4.284615 11.983380 10 6 0 3.070922 11.746366 5.522141 11 6 0 1.479626 12.132305 4.227389 12 6 0 -0.105594 10.394860 5.142203 13 6 0 -0.065294 9.168647 4.189082 14 6 0 -1.364273 8.316389 4.369070 15 6 0 -1.369611 7.100456 3.431415 16 6 0 -1.497268 7.857339 5.797627 17 6 0 -2.208356 7.236628 8.038627 18 6 0 -0.889751 7.008707 7.764423 19 6 0 2.997203 4.747604 11.271980 20 6 0 0.110848 6.432129 8.681621 21 6 0 -0.107480 6.402877 10.064232 22 6 0 0.833226 5.848444 10.917197 23 6 0 2.017875 5.319976 10.391900 24 6 0 2.251843 5.352230 9.013044 25 6 0 1.301851 5.905471 8.168710 26 6 0 0.057831 9.654018 2.747344 27 6 0 1.183260 9.331004 1.991462 28 6 0 1.306137 9.807511 0.696394 29 6 0 0.343039 10.607139 0.103591 30 6 0 -0.785382 10.935821 0.846442 31 6 0 -0.906446 10.458288 2.140037 32 1 0 4.037450 11.801988 6.002435 33 1 0 0.820414 12.508992 3.458587 34 1 0 0.916336 7.957457 5.317651 35 1 0 -2.220434 8.952052 4.132483 36 1 0 -2.756604 7.023053 8.943968 37 1 0 -1.010525 6.831380 10.484952 38 1 0 0.658948 5.831159 11.986851 39 1 0 3.171052 4.943606 8.609183 40 1 0 1.477148 5.927208 7.099634 41 1 0 1.959025 8.713478 2.423638 42 1 0 0.474332 10.962672 -0.911102 43 1 0 -1.570779 11.558108 0.434476 44 1 0 -0.944905 11.045772 4.894992 45 1 0 -0.214865 10.059244 6.173895 46 1 0 -0.487702 6.482565 3.612507 47 1 0 -2.263826 6.495549 3.598430 48 1 0 -1.361998 7.422324 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727353 5.419646 0.000000 4 O 4.651715 4.243818 4.788017 0.000000 5 N 5.467717 3.874761 5.517436 2.839279 0.000000 6 N 5.980954 5.183560 6.110308 3.095110 1.352188 7 N 7.656844 5.292428 5.429627 4.451810 2.190482 8 N 2.553376 5.242919 7.426025 2.770075 4.368855 9 N 9.349629 12.645401 13.141397 8.990535 10.099236 10 C 7.258069 5.827200 6.012582 4.043214 2.083043 11 C 6.608453 3.987022 5.080809 3.766899 1.344796 12 C 4.095292 3.022237 5.800696 2.419284 1.446805 13 C 4.035220 2.884877 4.878792 1.403529 2.488044 14 C 2.848382 2.997895 5.891183 2.440629 3.845751 15 C 3.718427 3.811356 5.632904 2.950477 5.044450 16 C 1.733991 4.213248 7.179880 2.946272 4.275536 17 C 1.718386 6.313915 9.541750 4.990248 5.932947 18 C 2.539957 6.324290 8.795396 4.084169 5.335112 19 C 8.192655 11.533654 12.246710 7.961036 9.107189 20 C 3.986523 7.605644 9.489519 4.752158 6.026647 21 C 4.705036 8.677401 10.826700 6.061871 6.995374 22 C 6.079277 9.900613 11.619287 6.943358 7.894102 23 C 6.761466 10.172627 11.207508 6.746073 7.943092 24 C 6.292607 9.280964 9.921610 5.599763 7.103965 25 C 4.975590 7.967594 8.991497 4.470798 6.097212 26 C 5.263406 2.374592 3.622209 2.357375 2.980395 27 C 6.428855 3.623147 2.346651 2.644328 3.598709 28 C 7.598817 4.075782 1.343872 4.028681 4.599906 29 C 7.840697 3.615033 2.350686 4.942082 5.074827 30 C 6.919825 2.342499 3.607504 4.794214 4.654748 31 C 5.595999 1.355226 4.064710 3.683674 3.645324 32 H 8.055214 6.902132 6.646253 4.771599 3.124542 33 H 6.773014 3.363702 4.866849 4.242400 2.133717 34 H 4.137101 4.783507 5.734882 0.973611 3.220973 35 H 2.847014 2.274167 6.228897 3.356793 4.117596 36 H 2.454659 7.224216 10.620508 6.052891 6.858159 37 H 4.432947 8.679515 11.347472 6.562156 7.241077 38 H 6.778576 10.754681 12.658060 7.960296 8.731886 39 H 7.115232 9.727592 9.768466 5.788741 7.436632 40 H 4.914430 7.362399 7.999866 3.634371 5.621232 41 H 6.572384 4.511610 2.587767 2.245256 3.715923 42 H 8.874970 4.501432 2.594889 5.985299 6.036758 43 H 7.357881 2.554767 4.505993 5.763637 5.389086 44 H 4.133551 2.332079 6.139430 3.359860 2.075978 45 H 3.537300 3.865450 6.737770 2.713010 2.044066 46 H 4.210343 4.653575 5.518544 2.610544 5.164434 47 H 3.469072 4.387686 6.610596 3.935651 5.954223 48 H 4.613156 3.478448 4.914699 3.343575 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460425 6.420473 0.000000 9 N 9.116873 11.207298 7.625278 0.000000 10 C 1.319937 1.359456 5.744945 9.896396 0.000000 11 C 2.203772 1.320711 5.643267 11.272418 2.087476 12 C 2.435967 3.601448 3.344781 9.964543 3.472920 13 C 3.302848 4.373172 2.957476 9.972364 4.272883 14 C 4.627971 5.867182 2.474983 10.038554 5.724096 15 C 5.746773 6.875613 3.182854 10.375921 6.758251 16 C 4.746870 6.430661 1.302565 8.885692 6.005729 17 C 6.066912 8.062187 2.305054 7.760441 7.385202 18 C 5.264135 7.371737 1.379584 6.862648 6.569640 19 C 8.192983 10.340576 6.483006 1.159674 9.058077 20 C 5.627546 7.855884 2.463289 5.387986 6.854595 21 C 6.510512 8.763985 3.726259 4.831168 7.699721 22 C 7.218868 9.473954 4.871044 3.508475 8.300566 23 C 7.146143 9.356992 5.080083 2.595374 8.131540 24 C 6.348342 8.508564 4.247553 3.510072 7.330912 25 C 5.538167 7.718943 2.868357 4.832886 6.652067 26 C 4.004150 4.280309 4.423046 11.315673 4.599580 27 C 4.347246 4.330494 5.191419 11.492865 4.675782 28 C 5.411816 4.865300 6.542583 12.808397 5.491945 29 C 6.105362 5.330959 7.211512 13.891265 6.172509 30 C 5.867021 5.286373 6.683485 13.754278 6.114755 31 C 4.884782 4.780494 5.352267 12.531470 5.377475 32 H 2.098956 2.151015 6.376309 9.609637 1.080719 33 H 3.231882 2.148044 6.120382 12.211283 3.147165 34 H 3.246996 4.988279 1.938008 8.134167 4.363472 35 H 5.105912 6.106392 3.316772 10.932315 6.143109 36 H 6.937412 8.959981 3.347607 7.717574 8.244917 37 H 6.873997 9.084627 4.065375 5.634829 8.089795 38 H 8.036606 10.276389 5.828175 3.489838 9.088441 39 H 6.612144 8.655779 4.887883 3.492756 7.471104 40 H 5.152363 7.215969 2.524628 5.646796 6.236281 41 H 4.136819 4.399842 4.942384 10.693288 4.476097 42 H 7.042126 6.038765 8.286359 14.894309 6.981624 43 H 6.665460 5.967898 7.441369 14.662566 6.889497 44 H 3.260246 3.972113 4.039217 10.879022 4.124442 45 H 2.515571 4.194344 2.734786 9.116716 3.750675 46 H 5.640298 6.899308 3.003172 9.652922 6.634614 47 H 6.653137 7.873714 3.486192 10.574159 7.728601 48 H 6.077398 6.861576 4.185590 11.333107 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761203 2.549912 1.563997 0.000000 15 C 5.837057 3.921433 2.559828 1.535487 0.000000 16 C 5.440853 2.967381 2.521408 1.506383 2.487595 17 C 7.217645 4.773396 4.810864 3.917143 4.684916 18 C 6.661517 4.353960 4.257715 3.669281 4.360463 19 C 10.318097 8.893426 8.893367 8.911166 9.277901 20 C 7.362455 5.317665 5.263314 4.931989 5.495733 21 C 8.331506 6.337373 6.493740 6.138072 6.787772 22 C 9.200993 7.409577 7.556363 7.334693 7.902972 23 C 9.203191 7.604136 7.591233 7.529402 7.943143 24 C 8.334760 6.780047 6.573034 6.590071 6.879376 25 C 7.371505 5.594217 5.324927 5.230489 5.568363 26 C 3.217754 2.512152 1.526221 2.538036 3.004367 27 C 3.596455 3.566526 2.532741 3.629379 3.683200 28 C 4.231157 4.701403 3.806289 4.779444 4.687015 29 C 4.541329 5.062998 4.350543 5.133884 5.128782 30 C 4.241773 4.382729 3.848982 4.427803 4.661913 31 C 3.585068 3.107795 2.563063 3.125048 3.627287 32 H 3.130872 4.459240 5.201465 6.632940 7.612546 33 H 1.080514 2.856853 3.532138 4.814536 5.835170 34 H 4.351474 2.648784 1.924642 2.495960 3.085108 35 H 4.879904 2.752050 2.166736 1.092269 2.154949 36 H 8.142249 5.731523 5.869896 4.953887 5.684891 37 H 8.570749 6.485541 6.781907 6.303523 7.067795 38 H 10.029317 8.262027 8.512847 8.264405 8.883786 39 H 8.587109 7.243793 6.918252 7.065650 7.216572 40 H 6.837619 5.128014 4.621404 4.608453 4.789194 41 H 3.895089 3.805298 2.724305 3.871265 3.833702 42 H 5.364955 6.107473 5.433377 6.185749 6.097072 43 H 4.901108 5.065827 4.698198 5.102197 5.375200 44 H 2.739452 1.090525 2.189892 2.811049 4.229416 45 H 3.310252 1.090397 2.180601 2.759724 4.196315 46 H 6.013985 4.218060 2.779551 2.168796 1.091947 47 H 6.795737 4.716548 3.511106 2.172220 1.092441 48 H 5.800290 4.242882 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717085 3.035110 2.503617 3.719898 1.400048 22 C 5.973011 4.411852 3.775559 2.453674 2.420809 23 C 6.316786 5.203122 4.267287 1.435700 2.792613 24 C 5.538078 4.939009 3.764649 2.454369 2.420719 25 C 4.155345 3.756388 2.486704 3.720909 1.399619 26 C 3.866603 6.243161 5.750362 10.265585 6.752705 27 C 4.883013 7.242767 6.558774 10.508376 7.369652 28 C 6.138797 8.536363 7.912791 11.845058 8.751330 29 C 6.585604 8.990815 8.553176 12.888431 9.542915 30 C 5.873505 8.211967 7.955600 12.700151 9.081657 31 C 4.526806 6.845979 6.598000 11.456124 7.748365 32 H 6.799655 7.999918 7.096299 8.866485 7.171585 33 H 5.699178 7.612361 7.191524 11.226161 8.044367 34 H 2.462901 4.205592 3.185713 7.077232 3.780441 35 H 2.119922 4.266238 4.328775 9.791504 5.699083 36 H 3.490190 1.079738 2.208320 6.610871 2.939439 37 H 4.822916 2.753821 2.728976 4.585131 2.160759 38 H 6.860114 5.077918 4.649085 2.674429 3.403840 39 H 6.179636 5.875501 4.633399 2.675655 3.403792 40 H 3.777271 4.022341 2.685851 4.594617 2.150442 41 H 4.905378 7.146765 6.288541 9.751878 6.912500 42 H 7.650970 10.058721 9.631162 13.907532 10.615002 43 H 6.516478 8.769538 8.653841 13.590472 9.854894 44 H 3.359459 5.097875 4.953239 9.791483 6.061261 45 H 2.575756 3.926626 3.505856 8.032520 4.421622 46 H 2.771999 4.808305 4.204387 8.591983 5.104578 47 H 2.697879 4.501958 4.416662 9.466632 5.610876 48 H 3.440266 5.717016 5.413289 10.251242 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008376 9.046001 9.003606 7.910630 6.707488 27 C 8.683867 9.587465 9.346244 8.140954 7.064470 28 C 10.067086 10.970992 10.707351 9.482118 8.429795 29 C 10.820959 11.824531 11.687963 10.518363 9.384623 30 C 10.294405 11.398307 11.424173 10.348652 9.125600 31 C 8.937425 10.065568 10.151214 9.126053 7.870808 32 H 7.926477 8.358626 8.084712 7.338361 6.851654 33 H 9.043239 9.999697 10.059160 9.171708 8.125487 34 H 5.098524 5.984125 5.823890 4.714522 3.533809 35 H 6.793270 8.061611 8.386629 7.535241 6.162733 36 H 2.942358 4.261482 5.271872 5.280243 4.280312 37 H 1.084486 2.133640 3.385884 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391184 2.142870 1.083571 41 H 8.245483 9.034178 8.660976 7.402972 6.428268 42 H 11.899083 12.891578 12.727152 11.537993 10.426076 43 H 11.020428 12.176491 12.285887 11.256873 10.001134 44 H 6.998486 8.151131 8.472238 7.719714 6.495217 45 H 5.339969 6.428705 6.725872 6.025064 4.851139 46 H 6.463410 7.450198 7.320498 6.160240 4.928947 47 H 6.816525 7.973382 8.115798 7.142583 5.826638 48 H 7.844927 8.947019 8.939313 7.825656 6.543509 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442837 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571962 5.508182 6.292224 7.062060 7.112961 33 H 3.039453 3.519051 3.894051 3.885991 3.446265 34 H 3.197159 3.608519 4.993061 5.876726 5.635441 35 H 2.757147 4.038899 4.997521 5.053976 4.097899 36 H 7.296655 8.317843 9.606329 10.030240 9.206812 37 H 8.305374 9.121413 10.490002 11.129292 10.478453 38 H 10.017189 10.603378 11.987687 12.810997 12.339059 39 H 8.138875 8.185036 9.473527 10.602753 10.574505 40 H 5.903050 6.145374 7.489157 8.493090 8.325122 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748609 3.987481 4.922267 4.980835 4.053183 45 H 3.461188 4.469657 5.690328 6.120460 5.429146 46 H 3.332300 3.678791 4.772508 5.478570 5.250830 47 H 4.011280 4.743896 5.668822 5.992897 5.429111 48 H 2.669410 3.205990 3.958337 4.274010 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416055 0.000000 33 H 2.987642 4.161772 0.000000 34 H 4.435529 4.999070 4.917498 0.000000 35 H 2.822260 7.126007 4.727865 3.497594 0.000000 36 H 7.843303 8.811924 8.542833 5.245358 5.211421 37 H 9.099609 8.383433 9.217234 5.628662 6.805512 38 H 10.991839 9.103753 10.832858 7.004686 8.928713 39 H 9.428020 7.388043 9.449297 5.000123 8.073204 40 H 7.128100 6.501695 7.550391 2.758965 5.623680 41 H 3.366856 5.163965 4.095544 3.167661 4.521609 42 H 3.386798 7.822867 4.648124 6.929938 6.061526 43 H 2.135387 7.906572 3.970796 6.557120 4.570430 44 H 2.817161 5.159666 2.705665 3.630503 2.567501 45 H 4.112120 4.598776 3.800785 2.535799 3.068476 46 H 4.260268 7.381396 6.168685 2.655963 3.061225 47 H 4.435390 8.581586 6.759703 3.899529 2.514260 48 H 3.079922 7.835950 5.637730 3.749938 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727129 2.458309 0.000000 39 H 6.290731 4.956590 4.301983 0.000000 40 H 4.746273 4.297257 4.956165 2.472959 0.000000 41 H 8.222493 8.794617 10.072388 7.344516 5.464471 42 H 11.094230 12.212387 13.882496 11.581765 9.514905 43 H 9.715161 11.120607 13.085373 11.535269 9.242360 44 H 5.988216 7.000932 8.947570 8.244560 6.076717 45 H 4.832411 5.444023 7.240905 6.600365 4.560003 46 H 5.819323 6.901123 8.477545 6.381352 4.040929 47 H 5.394059 7.007691 8.907841 7.553415 5.155223 48 H 6.714876 8.126434 9.937835 8.087025 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469899 5.977613 4.533256 0.000000 45 H 4.538867 7.175539 6.084901 1.772510 0.000000 46 H 3.518075 6.438936 6.085563 4.762002 4.407695 47 H 4.912414 6.912928 6.010027 4.911737 4.850895 48 H 3.563364 5.175711 4.578560 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413216476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988680493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000026 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2734 2590. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2406 73. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000133 0.000001119 0.000001059 2 9 0.000000356 0.000001543 0.000001193 3 9 -0.000001035 0.000000048 -0.000000365 4 8 -0.000000106 -0.000000133 -0.000000358 5 7 0.000001725 -0.000000665 0.000000298 6 7 0.000000811 -0.000000887 0.000000091 7 7 0.000001766 -0.000000323 0.000000019 8 7 -0.000000046 0.000000486 -0.000000009 9 7 -0.000000157 -0.000002886 -0.000001832 10 6 0.000001243 -0.000001648 -0.000000450 11 6 0.000001472 -0.000000259 0.000000525 12 6 0.000000633 0.000000396 0.000000654 13 6 0.000000223 0.000000356 0.000000680 14 6 -0.000000375 0.000001047 0.000000321 15 6 -0.000001330 0.000000788 -0.000000007 16 6 -0.000000297 0.000000716 0.000000638 17 6 0.000000101 0.000000823 0.000000486 18 6 -0.000000546 0.000000025 0.000000006 19 6 -0.000000568 -0.000002071 -0.000001464 20 6 -0.000000103 -0.000000475 -0.000000509 21 6 0.000000138 -0.000000448 -0.000000107 22 6 0.000000286 -0.000001381 -0.000000310 23 6 0.000000307 -0.000002034 -0.000000972 24 6 -0.000000478 -0.000001613 -0.000001204 25 6 -0.000000363 -0.000001172 -0.000000996 26 6 -0.000000013 0.000000589 0.000000172 27 6 -0.000000386 0.000000342 -0.000000338 28 6 -0.000000868 0.000000640 -0.000000015 29 6 -0.000000594 0.000000936 0.000000448 30 6 0.000000054 0.000001414 0.000000344 31 6 -0.000000342 0.000001626 0.000000695 32 1 0.000001707 -0.000001870 -0.000000382 33 1 0.000001377 0.000000097 0.000000603 34 1 -0.000000523 -0.000000401 -0.000000079 35 1 -0.000000161 0.000001487 0.000000776 36 1 0.000000377 0.000000810 0.000000423 37 1 0.000000586 -0.000000312 0.000000002 38 1 0.000000534 -0.000001307 -0.000000723 39 1 -0.000000920 -0.000002001 -0.000001515 40 1 -0.000000853 -0.000000885 -0.000000743 41 1 -0.000000740 -0.000000200 -0.000000351 42 1 -0.000000596 0.000001136 0.000000519 43 1 0.000000060 0.000001843 0.000001151 44 1 0.000001010 0.000000595 0.000000958 45 1 0.000000820 0.000000320 0.000000279 46 1 -0.000001483 0.000000763 -0.000000166 47 1 -0.000001461 0.000001595 0.000000261 48 1 -0.000001375 0.000001430 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000913 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 0.000000143 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= 9.55D-12 DEPred=-7.66D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00009 0.00239 0.00379 0.00542 0.00549 Eigenvalues --- 0.00737 0.00916 0.01125 0.01206 0.01286 Eigenvalues --- 0.01630 0.01747 0.01762 0.01837 0.01871 Eigenvalues --- 0.01946 0.01973 0.02058 0.02086 0.02142 Eigenvalues --- 0.02181 0.02218 0.02234 0.02283 0.02324 Eigenvalues --- 0.02439 0.02496 0.02553 0.02817 0.02958 Eigenvalues --- 0.03141 0.03391 0.03694 0.04065 0.04222 Eigenvalues --- 0.04732 0.05023 0.05243 0.05354 0.05483 Eigenvalues --- 0.05725 0.05893 0.06079 0.06816 0.07419 Eigenvalues --- 0.07806 0.07845 0.08100 0.09290 0.10006 Eigenvalues --- 0.11504 0.13069 0.13687 0.13961 0.14222 Eigenvalues --- 0.14300 0.14656 0.14817 0.15197 0.15451 Eigenvalues --- 0.15578 0.15764 0.15954 0.16086 0.16143 Eigenvalues --- 0.16589 0.17328 0.18453 0.18531 0.19808 Eigenvalues --- 0.20777 0.20970 0.21309 0.21669 0.22017 Eigenvalues --- 0.22389 0.22685 0.22869 0.23297 0.23859 Eigenvalues --- 0.24093 0.24988 0.25569 0.25954 0.26950 Eigenvalues --- 0.27842 0.28087 0.28652 0.30051 0.30268 Eigenvalues --- 0.30799 0.31632 0.33097 0.33204 0.33621 Eigenvalues --- 0.33992 0.34275 0.34427 0.34673 0.34965 Eigenvalues --- 0.35150 0.35217 0.35480 0.35578 0.35609 Eigenvalues --- 0.35773 0.35972 0.36204 0.36284 0.36700 Eigenvalues --- 0.37195 0.37481 0.38102 0.38382 0.39492 Eigenvalues --- 0.40064 0.42633 0.43405 0.43632 0.44780 Eigenvalues --- 0.45299 0.45730 0.46210 0.46946 0.48030 Eigenvalues --- 0.48593 0.48977 0.49223 0.50394 0.51085 Eigenvalues --- 0.51612 0.53256 0.53463 0.56162 0.58390 Eigenvalues --- 0.59998 0.66660 1.26618 Eigenvalue 1 is 9.04D-05 Eigenvector: D7 D50 D52 D6 D5 1 0.30230 0.22827 0.22224 0.21050 0.19662 D48 D33 D18 D19 D60 1 0.18160 0.15857 -0.15801 -0.15265 0.15164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-1.24709038D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12502 0.37457 0.06180 0.40127 0.03735 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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 0.000014 0.000004 NO Predicted change in Energy=-2.449961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926230 6.673687 2 9 0 -2.014832 10.809369 2.836361 3 9 0 2.403550 9.481222 -0.007314 4 8 0 1.073324 8.394740 4.462047 5 7 0 1.118725 11.163830 5.087801 6 7 0 2.143232 10.900670 5.930145 7 7 0 2.713895 12.533218 4.472640 8 7 0 -0.509837 7.358275 6.485075 9 7 0 3.787399 4.284635 11.983381 10 6 0 3.070919 11.746354 5.522164 11 6 0 1.479634 12.132299 4.227400 12 6 0 -0.105598 10.394858 5.142203 13 6 0 -0.065295 9.168646 4.189080 14 6 0 -1.364274 8.316385 4.369065 15 6 0 -1.369610 7.100453 3.431408 16 6 0 -1.497269 7.857334 5.797622 17 6 0 -2.208356 7.236624 8.038623 18 6 0 -0.889751 7.008704 7.764418 19 6 0 2.997208 4.747619 11.271982 20 6 0 0.110849 6.432129 8.681617 21 6 0 -0.107470 6.402899 10.064230 22 6 0 0.833238 5.848470 10.917196 23 6 0 2.017879 5.319985 10.391899 24 6 0 2.251837 5.352216 9.013040 25 6 0 1.301844 5.905453 8.168705 26 6 0 0.057831 9.654020 2.747343 27 6 0 1.183259 9.331008 1.991460 28 6 0 1.306135 9.807517 0.696393 29 6 0 0.343035 10.607144 0.103591 30 6 0 -0.785386 10.935823 0.846442 31 6 0 -0.906448 10.458290 2.140037 32 1 0 4.037444 11.801973 6.002465 33 1 0 0.820429 12.508987 3.458592 34 1 0 0.916331 7.957451 5.317647 35 1 0 -2.220435 8.952048 4.132478 36 1 0 -2.756602 7.023049 8.943965 37 1 0 -1.010508 6.831416 10.484949 38 1 0 0.658967 5.831203 11.986852 39 1 0 3.171040 4.943577 8.609179 40 1 0 1.477133 5.927173 7.099627 41 1 0 1.959025 8.713482 2.423635 42 1 0 0.474327 10.962677 -0.911102 43 1 0 -1.570784 11.558109 0.434477 44 1 0 -0.944907 11.045771 4.894989 45 1 0 -0.214876 10.059242 6.173894 46 1 0 -0.487702 6.482561 3.612502 47 1 0 -2.263827 6.495548 3.598418 48 1 0 -1.361992 7.422323 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898224 0.000000 3 F 8.727354 5.419646 0.000000 4 O 4.651715 4.243819 4.788020 0.000000 5 N 5.467714 3.874765 5.517440 2.839276 0.000000 6 N 5.980944 5.183563 6.110321 3.095109 1.352187 7 N 7.656841 5.292440 5.429639 4.451807 2.190482 8 N 2.553376 5.242916 7.426025 2.770073 4.368848 9 N 9.349628 12.645395 13.141397 8.990530 10.099216 10 C 7.258061 5.827207 6.012598 4.043211 2.083043 11 C 6.608454 3.987032 5.080811 3.766894 1.344796 12 C 4.095291 3.022235 5.800697 2.419285 1.446805 13 C 4.035220 2.884877 4.878793 1.403529 2.488044 14 C 2.848384 2.997895 5.891183 2.440629 3.845752 15 C 3.718430 3.811358 5.632904 2.950479 5.044450 16 C 1.733992 4.213247 7.179881 2.946272 4.275534 17 C 1.718385 6.313912 9.541750 4.990246 5.932939 18 C 2.539957 6.324287 8.795396 4.084166 5.335103 19 C 8.192655 11.533649 12.246711 7.961032 9.107170 20 C 3.986522 7.605641 9.489519 4.752154 6.026634 21 C 4.705035 8.677390 10.826694 6.061861 6.995346 22 C 6.079276 9.900602 11.619281 6.943349 7.894074 23 C 6.761465 10.172622 11.207509 6.746069 7.943076 24 C 6.292607 9.280967 9.921618 5.599766 7.103964 25 C 4.975590 7.967598 8.991506 4.470804 6.097215 26 C 5.263407 2.374592 3.622208 2.357376 2.980397 27 C 6.428857 3.623147 2.346651 2.644331 3.598711 28 C 7.598818 4.075781 1.343872 4.028684 4.599910 29 C 7.840697 3.615033 2.350686 4.942084 5.074834 30 C 6.919825 2.342499 3.607503 4.794216 4.654755 31 C 5.596000 1.355226 4.064710 3.683676 3.645329 32 H 8.055202 6.902139 6.646273 4.771596 3.124541 33 H 6.773020 3.363715 4.866841 4.242394 2.133717 34 H 4.137098 4.783506 5.734885 0.973612 3.220972 35 H 2.847015 2.274167 6.228896 3.356793 4.117598 36 H 2.454659 7.224214 10.620508 6.052889 6.858151 37 H 4.432946 8.679497 11.347460 6.562140 7.241039 38 H 6.778576 10.754665 12.658050 7.960283 8.731850 39 H 7.115232 9.727600 9.768480 5.788751 7.436642 40 H 4.914429 7.362411 7.999883 3.634388 5.621252 41 H 6.572386 4.511610 2.587768 2.245258 3.715923 42 H 8.874969 4.501433 2.594888 5.985301 6.036766 43 H 7.357880 2.554767 4.505993 5.763639 5.389094 44 H 4.133554 2.332075 6.139426 3.359860 2.075980 45 H 3.537295 3.865444 6.737774 2.713014 2.044066 46 H 4.210343 4.653578 5.518549 2.610548 5.164436 47 H 3.469077 4.387685 6.610595 3.935653 5.954224 48 H 4.613160 3.478451 4.914695 3.343573 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460413 6.420465 0.000000 9 N 9.116845 11.207264 7.625278 0.000000 10 C 1.319937 1.359456 5.744933 9.896359 0.000000 11 C 2.203772 1.320711 5.643261 11.272393 2.087475 12 C 2.435966 3.601449 3.344779 9.964535 3.472920 13 C 3.302848 4.373174 2.957474 9.972359 4.272883 14 C 4.627969 5.867185 2.474982 10.038553 5.724095 15 C 5.746773 6.875617 3.182855 10.375925 6.758251 16 C 4.746863 6.430659 1.302564 8.885691 6.005723 17 C 6.066896 8.062177 2.305054 7.760440 7.385186 18 C 5.264119 7.371725 1.379584 6.862648 6.569623 19 C 8.192956 10.340545 6.483006 1.159674 9.058042 20 C 5.627525 7.855866 2.463289 5.387986 6.854572 21 C 6.510473 8.763948 3.726257 4.831168 7.699678 22 C 7.218829 9.473914 4.871043 3.508475 8.300520 23 C 7.146118 9.356965 5.080083 2.595374 8.131509 24 C 6.348337 8.508556 4.247555 3.510072 7.330902 25 C 5.538166 7.718942 2.868360 4.832886 6.652063 26 C 4.004156 4.280316 4.423046 11.315669 4.599587 27 C 4.347255 4.330501 5.191419 11.492863 4.675791 28 C 5.411828 4.865313 6.542583 12.808396 5.491960 29 C 6.105375 5.330978 7.211511 13.891263 6.172527 30 C 5.867033 5.286392 6.683484 13.754275 6.114771 31 C 4.884789 4.780507 5.352266 12.531466 5.377485 32 H 2.098956 2.151015 6.376294 9.609592 1.080719 33 H 3.231882 2.148043 6.120379 12.211261 3.147164 34 H 3.246996 4.988278 1.938003 8.134164 4.363470 35 H 5.105911 6.106399 3.316771 10.932314 6.143111 36 H 6.937393 8.959969 3.347606 7.717572 8.244898 37 H 6.873947 9.084579 4.065371 5.634830 8.089740 38 H 8.036557 10.276338 5.828173 3.489839 9.088384 39 H 6.612153 8.655783 4.887887 3.492756 7.471109 40 H 5.152383 7.215988 2.524634 5.646797 6.236299 41 H 4.136826 4.399844 4.942384 10.693286 4.476103 42 H 7.042141 6.038786 8.286358 14.894307 6.981644 43 H 6.665471 5.967920 7.441368 14.662562 6.889514 44 H 3.260246 3.972116 4.039219 10.879016 4.124442 45 H 2.515569 4.194344 2.734786 9.116711 3.750673 46 H 5.640299 6.899313 3.003172 9.652926 6.634615 47 H 6.653136 7.873718 3.486197 10.574170 7.728602 48 H 6.077397 6.861580 4.185590 11.333109 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837060 3.921435 2.559829 1.535487 0.000000 16 C 5.440853 2.967381 2.521408 1.506383 2.487597 17 C 7.217639 4.773393 4.810862 3.917144 4.684919 18 C 6.661509 4.353957 4.257713 3.669281 4.360465 19 C 10.318074 8.893418 8.893363 8.911166 9.277906 20 C 7.362442 5.317661 5.263311 4.931989 5.495736 21 C 8.331477 6.337356 6.493729 6.138069 6.787777 22 C 9.200962 7.409562 7.556354 7.334691 7.902976 23 C 9.203172 7.604130 7.591229 7.529402 7.943147 24 C 8.334757 6.780052 6.573038 6.590073 6.879377 25 C 7.371506 5.594226 5.324933 5.230492 5.568364 26 C 3.217757 2.512152 1.526222 2.538037 3.004369 27 C 3.596456 3.566526 2.532742 3.629379 3.683201 28 C 4.231162 4.701403 3.806290 4.779444 4.687015 29 C 4.541339 5.062998 4.350544 5.133882 5.128781 30 C 4.241786 4.382729 3.848984 4.427803 4.661912 31 C 3.585078 3.107794 2.563064 3.125048 3.627289 32 H 3.130872 4.459239 5.201466 6.632939 7.612546 33 H 1.080514 2.856854 3.532138 4.814540 5.835173 34 H 4.351472 2.648787 1.924641 2.495957 3.085104 35 H 4.879910 2.752051 2.166737 1.092269 2.154949 36 H 8.142243 5.731519 5.869893 4.953888 5.684894 37 H 8.570711 6.485515 6.781890 6.303516 7.067799 38 H 10.029277 8.262005 8.512833 8.264401 8.883792 39 H 8.587116 7.243806 6.918261 7.065654 7.216573 40 H 6.837637 5.128036 4.621419 4.608460 4.789192 41 H 3.895085 3.805299 2.724305 3.871266 3.833703 42 H 5.364967 6.107474 5.433378 6.185748 6.097070 43 H 4.901124 5.065828 4.698199 5.102196 5.375199 44 H 2.739455 1.090524 2.189891 2.811052 4.229418 45 H 3.310252 1.090397 2.180601 2.759724 4.196317 46 H 6.013988 4.218063 2.779555 2.168797 1.091947 47 H 6.795740 4.716550 3.511108 2.172221 1.092441 48 H 5.800292 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702979 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717082 3.035112 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453674 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939008 3.764649 2.454370 2.420719 25 C 4.155347 3.756386 2.486704 3.720909 1.399619 26 C 3.866603 6.243160 5.750361 10.265582 6.752703 27 C 4.883014 7.242767 6.558774 10.508375 7.369652 28 C 6.138797 8.536362 7.912790 11.845057 8.751329 29 C 6.585603 8.990814 8.553175 12.888430 9.542913 30 C 5.873504 8.211966 7.955598 12.700148 9.081655 31 C 4.526805 6.845977 6.597998 11.456121 7.748363 32 H 6.799646 7.999898 7.096278 8.866443 7.171557 33 H 5.699181 7.612360 7.191520 11.226141 8.044358 34 H 2.462898 4.205588 3.185709 7.077229 3.780437 35 H 2.119923 4.266239 4.328775 9.791504 5.699083 36 H 3.490189 1.079737 2.208318 6.610869 2.939437 37 H 4.822912 2.753823 2.728975 4.585131 2.160759 38 H 6.860112 5.077919 4.649085 2.674429 3.403840 39 H 6.179639 5.875499 4.633400 2.675656 3.403792 40 H 3.777275 4.022338 2.685851 4.594619 2.150442 41 H 4.905380 7.146766 6.288541 9.751878 6.912500 42 H 7.650969 10.058719 9.631161 13.907530 10.615001 43 H 6.516476 8.769536 8.653839 13.590469 9.854891 44 H 3.359462 5.097876 4.953239 9.791478 6.061260 45 H 2.575755 3.926620 3.505853 8.032516 4.421620 46 H 2.771999 4.808306 4.204387 8.591987 5.104579 47 H 2.697883 4.501966 4.416669 9.466643 5.610884 48 H 3.440267 5.717019 5.413291 10.251244 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008367 9.045992 9.003604 7.910635 6.707495 27 C 8.683860 9.587459 9.346244 8.140960 7.064478 28 C 10.067079 10.970985 10.707351 9.482125 8.429803 29 C 10.820950 11.824523 11.687961 10.518369 9.384630 30 C 10.294396 11.398298 11.424170 10.348658 9.125606 31 C 8.937415 10.065559 10.151211 9.126057 7.870814 32 H 7.926427 8.358572 8.084673 7.338346 6.851647 33 H 9.043216 9.999671 10.059144 9.171706 8.125490 34 H 5.098515 5.984118 5.823888 4.714526 3.533815 35 H 6.793266 8.061608 8.386628 7.535244 6.162736 36 H 2.942360 4.261482 5.271870 5.280238 4.280308 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034173 8.660976 7.402980 6.428277 42 H 11.899074 12.891570 12.727150 11.537999 10.426083 43 H 11.020418 12.176482 12.285884 11.256877 10.001140 44 H 6.998473 8.151118 8.472234 7.719721 6.495228 45 H 5.339952 6.428691 6.725869 6.025074 4.851152 46 H 6.463413 7.450202 7.320501 6.160240 4.928946 47 H 6.816538 7.973396 8.115808 7.142588 5.826641 48 H 7.844930 8.947022 8.939314 7.825656 6.543509 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571970 5.508194 6.292242 7.062082 7.112979 33 H 3.039452 3.519044 3.894046 3.885994 3.446275 34 H 3.197160 3.608522 4.993063 5.876727 5.635442 35 H 2.757147 4.038899 4.997520 5.053974 4.097897 36 H 7.296654 8.317843 9.606328 10.030239 9.206811 37 H 8.305359 9.121400 10.489988 11.129277 10.478437 38 H 10.017177 10.603367 11.987676 12.810985 12.339045 39 H 8.138886 8.185049 9.473540 10.602765 10.574516 40 H 5.903066 6.145391 7.489174 8.493105 8.325136 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987478 4.922263 4.980831 4.053179 45 H 3.461189 4.469660 5.690330 6.120461 5.429145 46 H 3.332306 3.678797 4.772513 5.478574 5.250834 47 H 4.011280 4.743897 5.668820 5.992893 5.429107 48 H 2.669409 3.205987 3.958334 4.274006 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987650 4.161771 0.000000 34 H 4.435529 4.999068 4.917495 0.000000 35 H 2.822259 7.126007 4.727874 3.497592 0.000000 36 H 7.843302 8.811901 8.542832 5.245353 5.211422 37 H 9.099593 8.383371 9.217203 5.628648 6.805504 38 H 10.991825 9.103686 10.832825 7.004675 8.928708 39 H 9.428030 7.388045 9.449303 5.000133 8.073208 40 H 7.128114 6.501711 7.550409 2.758982 5.623687 41 H 3.366856 5.163974 4.095533 3.167664 4.521609 42 H 3.386797 7.822892 4.648128 6.929940 6.061524 43 H 2.135387 7.906591 3.970811 6.557120 4.570428 44 H 2.817156 5.159667 2.705669 3.630505 2.567504 45 H 4.112118 4.598774 3.800785 2.535806 3.068474 46 H 4.260273 7.381397 6.168688 2.655961 3.061226 47 H 4.435389 8.581586 6.759707 3.899527 2.514258 48 H 3.079923 7.835951 5.637732 3.749932 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727132 2.458310 0.000000 39 H 6.290725 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956166 2.472959 0.000000 41 H 8.222494 8.794605 10.072378 7.344529 5.464489 42 H 11.094229 12.212372 13.882483 11.581777 9.514920 43 H 9.715159 11.120590 13.085359 11.535280 9.242373 44 H 5.988217 7.000911 8.947551 8.244574 6.076739 45 H 4.832404 5.443995 7.240884 6.600383 4.560030 46 H 5.819323 6.901127 8.477550 6.381351 4.040924 47 H 5.394067 7.007705 8.907857 7.553418 5.155220 48 H 6.714880 8.126435 9.937837 8.087025 5.700774 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469897 5.977610 4.533252 0.000000 45 H 4.538871 7.175539 6.084899 1.772508 0.000000 46 H 3.518081 6.438939 6.085565 4.762006 4.407699 47 H 4.912416 6.912922 6.010021 4.911739 4.850896 48 H 3.563361 5.175707 4.578560 4.426068 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413158641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988622888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000018 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3246 385. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3283 1982. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000117 0.000001302 0.000000723 2 9 0.000000359 0.000001557 0.000001080 3 9 -0.000001031 0.000000066 -0.000000367 4 8 -0.000000466 -0.000000086 -0.000000222 5 7 0.000001057 -0.000000358 0.000000168 6 7 0.000001110 -0.000000871 -0.000000088 7 7 0.000001594 -0.000001036 0.000000088 8 7 -0.000000144 0.000000218 0.000000169 9 7 -0.000000044 -0.000002969 -0.000001569 10 6 0.000001646 -0.000001296 -0.000000193 11 6 0.000001401 -0.000000221 0.000000506 12 6 0.000000869 0.000000118 0.000000582 13 6 0.000000046 0.000000326 0.000000182 14 6 -0.000000299 0.000000960 0.000000478 15 6 -0.000001221 0.000001156 0.000000136 16 6 -0.000000477 0.000000826 0.000000382 17 6 0.000000140 0.000000761 0.000000530 18 6 0.000000068 0.000000019 -0.000000019 19 6 -0.000000434 -0.000002263 -0.000001793 20 6 -0.000000108 -0.000000538 -0.000000341 21 6 0.000000238 -0.000000714 -0.000000417 22 6 0.000000313 -0.000001387 -0.000000701 23 6 -0.000000117 -0.000001775 -0.000000969 24 6 -0.000000499 -0.000001579 -0.000000995 25 6 -0.000000618 -0.000000804 -0.000000733 26 6 -0.000000372 0.000000685 0.000000353 27 6 -0.000000507 0.000000289 -0.000000048 28 6 -0.000000656 0.000000482 -0.000000198 29 6 -0.000000543 0.000001013 0.000000407 30 6 -0.000000166 0.000001393 0.000000801 31 6 0.000000007 0.000001328 0.000000672 32 1 0.000001688 -0.000001853 -0.000000360 33 1 0.000001274 0.000000155 0.000000653 34 1 -0.000000251 -0.000000256 -0.000000235 35 1 -0.000000149 0.000001511 0.000000764 36 1 0.000000205 0.000000786 0.000000601 37 1 0.000000546 -0.000000378 0.000000019 38 1 0.000000500 -0.000001481 -0.000000639 39 1 -0.000000795 -0.000001865 -0.000001473 40 1 -0.000000744 -0.000000778 -0.000000819 41 1 -0.000000725 -0.000000175 -0.000000395 42 1 -0.000000584 0.000001168 0.000000444 43 1 0.000000093 0.000001845 0.000001112 44 1 0.000001105 0.000000819 0.000000853 45 1 0.000000913 0.000000166 0.000000421 46 1 -0.000001482 0.000000776 -0.000000157 47 1 -0.000001487 0.000001557 0.000000338 48 1 -0.000001368 0.000001402 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002969 RMS 0.000000897 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 0.000000475 RMS 0.000000107 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= -9.23D-11 DEPred=-2.45D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00042 0.00193 0.00404 0.00469 0.00565 Eigenvalues --- 0.00826 0.00881 0.01025 0.01178 0.01550 Eigenvalues --- 0.01702 0.01811 0.01850 0.01896 0.01919 Eigenvalues --- 0.02023 0.02068 0.02103 0.02119 0.02172 Eigenvalues --- 0.02179 0.02239 0.02306 0.02320 0.02412 Eigenvalues --- 0.02425 0.02524 0.02782 0.02900 0.03288 Eigenvalues --- 0.03485 0.03577 0.03910 0.04419 0.04641 Eigenvalues --- 0.04667 0.04947 0.05344 0.05400 0.05468 Eigenvalues --- 0.05688 0.06042 0.06352 0.06855 0.07200 Eigenvalues --- 0.07472 0.08325 0.08607 0.09007 0.09954 Eigenvalues --- 0.10645 0.12772 0.13101 0.13623 0.13975 Eigenvalues --- 0.14517 0.14716 0.14933 0.15092 0.15250 Eigenvalues --- 0.15531 0.15789 0.15844 0.15968 0.16232 Eigenvalues --- 0.16567 0.17229 0.17842 0.19013 0.19949 Eigenvalues --- 0.20437 0.20977 0.21343 0.21606 0.21997 Eigenvalues --- 0.22323 0.22777 0.23014 0.23458 0.23622 Eigenvalues --- 0.24194 0.24857 0.25049 0.26335 0.26758 Eigenvalues --- 0.27685 0.28364 0.29635 0.30208 0.30830 Eigenvalues --- 0.31078 0.32100 0.32765 0.33231 0.33648 Eigenvalues --- 0.34064 0.34334 0.34678 0.34804 0.35143 Eigenvalues --- 0.35332 0.35398 0.35555 0.35599 0.35781 Eigenvalues --- 0.35790 0.35980 0.36093 0.36792 0.36831 Eigenvalues --- 0.37534 0.37826 0.38433 0.38888 0.39650 Eigenvalues --- 0.40786 0.42221 0.42788 0.43571 0.44394 Eigenvalues --- 0.44915 0.46343 0.46726 0.46897 0.47394 Eigenvalues --- 0.48036 0.49054 0.49175 0.49634 0.50863 Eigenvalues --- 0.52080 0.52515 0.54052 0.54214 0.57710 Eigenvalues --- 0.60846 0.68205 1.25506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-7.36894196D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22279 0.21515 0.21002 0.04366 0.30838 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 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 0.000004 0.000004 YES Predicted change in Energy=-9.324875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926231 6.673689 2 9 0 -2.014833 10.809364 2.836359 3 9 0 2.403555 9.481224 -0.007311 4 8 0 1.073323 8.394737 4.462047 5 7 0 1.118726 11.163828 5.087798 6 7 0 2.143233 10.900668 5.930141 7 7 0 2.713893 12.533219 4.472638 8 7 0 -0.509838 7.358278 6.485077 9 7 0 3.787398 4.284633 11.983379 10 6 0 3.070919 11.746353 5.522160 11 6 0 1.479633 12.132300 4.227400 12 6 0 -0.105597 10.394857 5.142202 13 6 0 -0.065296 9.168644 4.189080 14 6 0 -1.364275 8.316385 4.369066 15 6 0 -1.369613 7.100452 3.431410 16 6 0 -1.497270 7.857337 5.797624 17 6 0 -2.208355 7.236628 8.038626 18 6 0 -0.889751 7.008706 7.764419 19 6 0 2.997208 4.747617 11.271979 20 6 0 0.110849 6.432130 8.681617 21 6 0 -0.107471 6.402894 10.064229 22 6 0 0.833236 5.848464 10.917195 23 6 0 2.017879 5.319983 10.391897 24 6 0 2.251838 5.352220 9.013039 25 6 0 1.301846 5.905459 8.168705 26 6 0 0.057831 9.654018 2.747343 27 6 0 1.183262 9.331009 1.991462 28 6 0 1.306138 9.807518 0.696395 29 6 0 0.343038 10.607144 0.103592 30 6 0 -0.785384 10.935822 0.846442 31 6 0 -0.906449 10.458287 2.140036 32 1 0 4.037444 11.801972 6.002461 33 1 0 0.820426 12.508990 3.458594 34 1 0 0.916330 7.957450 5.317648 35 1 0 -2.220436 8.952049 4.132478 36 1 0 -2.756603 7.023053 8.943968 37 1 0 -1.010511 6.831409 10.484949 38 1 0 0.658965 5.831194 11.986851 39 1 0 3.171043 4.943585 8.609177 40 1 0 1.477136 5.927184 7.099627 41 1 0 1.959027 8.713484 2.423638 42 1 0 0.474331 10.962677 -0.911101 43 1 0 -1.570782 11.558107 0.434476 44 1 0 -0.944905 11.045772 4.894987 45 1 0 -0.214876 10.059242 6.173893 46 1 0 -0.487704 6.482561 3.612502 47 1 0 -2.263829 6.495546 3.598424 48 1 0 -1.362000 7.422322 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898223 0.000000 3 F 8.727357 5.419647 0.000000 4 O 4.651714 4.243818 4.788020 0.000000 5 N 5.467714 3.874767 5.517434 2.839276 0.000000 6 N 5.980944 5.183564 6.110312 3.095108 1.352187 7 N 7.656841 5.292442 5.429633 4.451810 2.190482 8 N 2.553376 5.242915 7.426025 2.770071 4.368846 9 N 9.349627 12.645394 13.141394 8.990528 10.099217 10 C 7.258061 5.827209 6.012589 4.043212 2.083043 11 C 6.608454 3.987035 5.080808 3.766898 1.344796 12 C 4.095291 3.022237 5.800694 2.419285 1.446805 13 C 4.035220 2.884877 4.878793 1.403529 2.488044 14 C 2.848384 2.997893 5.891186 2.440629 3.845751 15 C 3.718429 3.811354 5.632910 2.950478 5.044450 16 C 1.733991 4.213245 7.179883 2.946271 4.275532 17 C 1.718385 6.313911 9.541752 4.990245 5.932938 18 C 2.539957 6.324286 8.795396 4.084165 5.335102 19 C 8.192654 11.533648 12.246707 7.961030 9.107171 20 C 3.986522 7.605640 9.489517 4.752152 6.026634 21 C 4.705035 8.677391 10.826693 6.061861 6.995350 22 C 6.079276 9.900603 11.619280 6.943348 7.894078 23 C 6.761465 10.172621 11.207506 6.746067 7.943077 24 C 6.292606 9.280964 9.921613 5.599762 7.103960 25 C 4.975589 7.967594 8.991501 4.470798 6.097210 26 C 5.263408 2.374592 3.622209 2.357376 2.980395 27 C 6.428859 3.623147 2.346651 2.644331 3.598706 28 C 7.598820 4.075782 1.343872 4.028684 4.599905 29 C 7.840699 3.615034 2.350686 4.942084 5.074830 30 C 6.919826 2.342500 3.607504 4.794216 4.654753 31 C 5.596000 1.355226 4.064711 3.683676 3.645328 32 H 8.055202 6.902140 6.646264 4.771598 3.124541 33 H 6.773020 3.363718 4.866843 4.242399 2.133717 34 H 4.137097 4.783506 5.734886 0.973612 3.220971 35 H 2.847017 2.274163 6.228898 3.356793 4.117597 36 H 2.454660 7.224214 10.620509 6.052888 6.858151 37 H 4.432945 8.679500 11.347461 6.562142 7.241046 38 H 6.778575 10.754667 12.658049 7.960283 8.731855 39 H 7.115231 9.727595 9.768472 5.788744 7.436635 40 H 4.914429 7.362404 7.999876 3.634379 5.621242 41 H 6.572387 4.511609 2.587768 2.245258 3.715917 42 H 8.874972 4.501433 2.594889 5.985301 6.036762 43 H 7.357882 2.554768 4.505993 5.763639 5.389092 44 H 4.133556 2.332078 6.139423 3.359861 2.075978 45 H 3.537295 3.865446 6.737772 2.713015 2.044066 46 H 4.210344 4.653573 5.518551 2.610546 5.164434 47 H 3.469075 4.387684 6.610603 3.935651 5.954223 48 H 4.613158 3.478446 4.914705 3.343576 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460411 6.420465 0.000000 9 N 9.116847 11.207267 7.625278 0.000000 10 C 1.319937 1.359456 5.744931 9.896362 0.000000 11 C 2.203772 1.320710 5.643260 11.272395 2.087475 12 C 2.435966 3.601449 3.344777 9.964535 3.472919 13 C 3.302847 4.373175 2.957473 9.972358 4.272884 14 C 4.627968 5.867186 2.474982 10.038552 5.724095 15 C 5.746771 6.875619 3.182856 10.375923 6.758251 16 C 4.746861 6.430658 1.302565 8.885691 6.005722 17 C 6.066895 8.062176 2.305054 7.760439 7.385186 18 C 5.264118 7.371724 1.379584 6.862647 6.569622 19 C 8.192957 10.340547 6.483005 1.159674 9.058044 20 C 5.627525 7.855866 2.463289 5.387986 6.854572 21 C 6.510478 8.763953 3.726257 4.831167 7.699683 22 C 7.218834 9.473919 4.871042 3.508474 8.300526 23 C 7.146119 9.356967 5.080082 2.595374 8.131511 24 C 6.348333 8.508554 4.247554 3.510073 7.330899 25 C 5.538160 7.718937 2.868359 4.832887 6.652058 26 C 4.004153 4.280316 4.423045 11.315668 4.599585 27 C 4.347248 4.330498 5.191419 11.492861 4.675785 28 C 5.411821 4.865309 6.542583 12.808393 5.491953 29 C 6.105369 5.330974 7.211511 13.891261 6.172521 30 C 5.867029 5.286390 6.683484 13.754273 6.114767 31 C 4.884788 4.780507 5.352265 12.531465 5.377484 32 H 2.098956 2.151016 6.376293 9.609594 1.080719 33 H 3.231882 2.148043 6.120378 12.211263 3.147164 34 H 3.246994 4.988280 1.938002 8.134162 4.363470 35 H 5.105909 6.106398 3.316771 10.932314 6.143109 36 H 6.937394 8.959969 3.347607 7.717572 8.244898 37 H 6.873954 9.084587 4.065371 5.634828 8.089749 38 H 8.036563 10.276345 5.828173 3.489837 9.088391 39 H 6.612145 8.655777 4.887885 3.492758 7.471101 40 H 5.152371 7.215978 2.524632 5.646797 6.236288 41 H 4.136818 4.399840 4.942384 10.693284 4.476096 42 H 7.042135 6.038781 8.286358 14.894305 6.981637 43 H 6.665468 5.967917 7.441367 14.662561 6.889511 44 H 3.260244 3.972113 4.039218 10.879017 4.124440 45 H 2.515569 4.194344 2.734784 9.116712 3.750673 46 H 5.640297 6.899313 3.003174 9.652926 6.634614 47 H 6.653134 7.873720 3.486195 10.574165 7.728601 48 H 6.077398 6.861584 4.185590 11.333109 6.940688 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761206 2.549912 1.563997 0.000000 15 C 5.837062 3.921434 2.559829 1.535487 0.000000 16 C 5.440852 2.967379 2.521407 1.506383 2.487597 17 C 7.217639 4.773392 4.810862 3.917144 4.684919 18 C 6.661509 4.353956 4.257712 3.669280 4.360465 19 C 10.318075 8.893418 8.893361 8.911165 9.277903 20 C 7.362443 5.317660 5.263309 4.931988 5.495735 21 C 8.331481 6.337359 6.493730 6.138069 6.787774 22 C 9.200966 7.409564 7.556354 7.334690 7.902974 23 C 9.203173 7.604129 7.591228 7.529401 7.943145 24 C 8.334754 6.780049 6.573034 6.590071 6.879375 25 C 7.371502 5.594221 5.324929 5.230489 5.568363 26 C 3.217759 2.512151 1.526222 2.538038 3.004371 27 C 3.596454 3.566524 2.532742 3.629382 3.683206 28 C 4.231159 4.701401 3.806290 4.779446 4.687021 29 C 4.541337 5.062997 4.350544 5.133884 5.128785 30 C 4.241785 4.382729 3.848984 4.427804 4.661914 31 C 3.585079 3.107795 2.563064 3.125048 3.627289 32 H 3.130872 4.459239 5.201466 6.632938 7.612547 33 H 1.080514 2.856854 3.532141 4.814541 5.835177 34 H 4.351474 2.648786 1.924642 2.495957 3.085105 35 H 4.879909 2.752050 2.166736 1.092269 2.154949 36 H 8.142242 5.731519 5.869894 4.953888 5.684894 37 H 8.570717 6.485520 6.781893 6.303517 7.067797 38 H 10.029282 8.262008 8.512834 8.264400 8.883789 39 H 8.587110 7.243800 6.918256 7.065651 7.216571 40 H 6.837628 5.128027 4.621411 4.608456 4.789192 41 H 3.895084 3.805296 2.724305 3.871268 3.833709 42 H 5.364964 6.107472 5.433378 6.185750 6.097074 43 H 4.901123 5.065828 4.698200 5.102196 5.375200 44 H 2.739452 1.090525 2.189892 2.811053 4.229419 45 H 3.310252 1.090397 2.180602 2.759723 4.196316 46 H 6.013989 4.218062 2.779552 2.168796 1.091947 47 H 6.795742 4.716549 3.511107 2.172221 1.092441 48 H 5.800296 4.242883 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596481 2.537591 1.474752 4.228313 0.000000 21 C 4.717082 3.035110 2.503617 3.719898 1.400048 22 C 5.973009 4.411852 3.775559 2.453673 2.420809 23 C 6.316785 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866603 6.243160 5.750360 10.265580 6.752702 27 C 4.883015 7.242768 6.558774 10.508372 7.369651 28 C 6.138799 8.536364 7.912790 11.845054 8.751328 29 C 6.585604 8.990815 8.553175 12.888427 9.542912 30 C 5.873505 8.211966 7.955598 12.700146 9.081654 31 C 4.526805 6.845978 6.597998 11.456120 7.748363 32 H 6.799645 7.999897 7.096277 8.866445 7.171557 33 H 5.699180 7.612359 7.191520 11.226143 8.044358 34 H 2.462898 4.205587 3.185707 7.077227 3.780435 35 H 2.119923 4.266240 4.328775 9.791503 5.699083 36 H 3.490190 1.079738 2.208320 6.610869 2.939438 37 H 4.822912 2.753821 2.728974 4.585130 2.160759 38 H 6.860111 5.077918 4.649084 2.674428 3.403839 39 H 6.179638 5.875500 4.633399 2.675657 3.403792 40 H 3.777274 4.022339 2.685851 4.594619 2.150443 41 H 4.905381 7.146766 6.288541 9.751875 6.912499 42 H 7.650970 10.058721 9.631161 13.907528 10.615000 43 H 6.516477 8.769537 8.653839 13.590467 9.854891 44 H 3.359462 5.097877 4.953240 9.791478 6.061261 45 H 2.575753 3.926619 3.505852 8.032517 4.421619 46 H 2.772001 4.808308 4.204389 8.591987 5.104580 47 H 2.697882 4.501963 4.416666 9.466637 5.610880 48 H 3.440268 5.717018 5.413290 10.251244 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008368 9.045992 9.003602 7.910631 6.707491 27 C 8.683860 9.587458 9.346241 8.140956 7.064474 28 C 10.067079 10.970985 10.707348 9.482120 8.429798 29 C 10.820951 11.824523 11.687959 10.518365 9.384626 30 C 10.294397 11.398298 11.424169 10.348654 9.125602 31 C 8.937417 10.065560 10.151210 9.126054 7.870810 32 H 7.926433 8.358577 8.084675 7.338343 6.851641 33 H 9.043219 9.999675 10.059145 9.171704 8.125486 34 H 5.098514 5.984116 5.823885 4.714522 3.533810 35 H 6.793267 8.061608 8.386628 7.535242 6.162735 36 H 2.942359 4.261482 5.271871 5.280240 4.280310 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034171 8.660973 7.402975 6.428272 42 H 11.899075 12.891570 12.727148 11.537994 10.426078 43 H 11.020420 12.176483 12.285883 11.256874 10.001136 44 H 6.998477 8.151122 8.472235 7.719719 6.495224 45 H 5.339956 6.428693 6.725869 6.025071 4.851147 46 H 6.463413 7.450201 7.320500 6.160240 4.928947 47 H 6.816532 7.973389 8.115802 7.142583 5.826637 48 H 7.844928 8.947021 8.939314 7.825655 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571968 5.508188 6.292235 7.062076 7.112976 33 H 3.039456 3.519046 3.894048 3.885995 3.446276 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757147 4.038901 4.997522 5.053975 4.097897 36 H 7.296655 8.317844 9.606330 10.030241 9.206812 37 H 8.305362 9.121402 10.489990 11.129279 10.478440 38 H 10.017178 10.603367 11.987676 12.810986 12.339047 39 H 8.138880 8.185042 9.473533 10.602758 10.574510 40 H 5.903059 6.145384 7.489167 8.493098 8.325129 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922261 4.980830 4.053178 45 H 3.461188 4.469658 5.690329 6.120460 5.429145 46 H 3.332304 3.678798 4.772514 5.478574 5.250832 47 H 4.011283 4.743903 5.668827 5.992900 5.429112 48 H 2.669413 3.205996 3.958343 4.274012 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987653 4.161771 0.000000 34 H 4.435530 4.999068 4.917499 0.000000 35 H 2.822259 7.126006 4.727873 3.497592 0.000000 36 H 7.843302 8.811901 8.542831 5.245352 5.211423 37 H 9.099596 8.383380 9.217208 5.628648 6.805506 38 H 10.991827 9.103693 10.832829 7.004674 8.928709 39 H 9.428025 7.388037 9.449299 5.000127 8.073206 40 H 7.128108 6.501699 7.550401 2.758973 5.623684 41 H 3.366856 5.163966 4.095535 3.167665 4.521610 42 H 3.386798 7.822885 4.648128 6.929940 6.061525 43 H 2.135387 7.906588 3.970811 6.557121 4.570428 44 H 2.817157 5.159665 2.705665 3.630506 2.567504 45 H 4.112118 4.598774 3.800785 2.535806 3.068473 46 H 4.260270 7.381396 6.168690 2.655961 3.061226 47 H 4.435391 8.581585 6.759710 3.899526 2.514260 48 H 3.079923 7.835954 5.637738 3.749936 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794606 10.072377 7.344522 5.464482 42 H 11.094231 12.212375 13.882484 11.581771 9.514913 43 H 9.715160 11.120593 13.085361 11.535274 9.242367 44 H 5.988219 7.000917 8.947555 8.244569 6.076732 45 H 4.832404 5.444001 7.240888 6.600378 4.560021 46 H 5.819326 6.901126 8.477549 6.381350 4.040926 47 H 5.394064 7.007699 8.907850 7.553413 5.155219 48 H 6.714879 8.126434 9.937836 8.087024 5.700775 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977608 4.533252 0.000000 45 H 4.538869 7.175538 6.084899 1.772508 0.000000 46 H 3.518083 6.438939 6.085563 4.762005 4.407698 47 H 4.912422 6.912930 6.010026 4.911740 4.850895 48 H 3.563371 5.175713 4.578560 4.426069 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415888484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991352667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3043 2471. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 2 cycles NFock= 2 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 0.000000072 0.000001448 0.000000900 2 9 0.000000298 0.000001705 0.000001056 3 9 -0.000001111 0.000000085 -0.000000371 4 8 -0.000000313 -0.000000076 -0.000000218 5 7 0.000001303 -0.000000197 0.000000461 6 7 0.000001304 -0.000000817 -0.000000085 7 7 0.000001759 -0.000001052 0.000000238 8 7 -0.000000373 0.000000214 0.000000104 9 7 0.000000023 -0.000002969 -0.000001669 10 6 0.000001707 -0.000001276 0.000000022 11 6 0.000000961 -0.000000358 0.000000087 12 6 0.000000637 0.000000405 0.000000334 13 6 0.000000126 0.000000581 0.000000189 14 6 -0.000000656 0.000001155 0.000000381 15 6 -0.000001313 0.000001127 0.000000188 16 6 -0.000000230 0.000000572 0.000000200 17 6 0.000000145 0.000000537 0.000000428 18 6 -0.000000261 0.000000175 0.000000137 19 6 -0.000000259 -0.000002423 -0.000001414 20 6 0.000000120 -0.000000523 -0.000000498 21 6 0.000000247 -0.000000510 -0.000000250 22 6 0.000000126 -0.000001229 -0.000000482 23 6 -0.000000065 -0.000001703 -0.000001325 24 6 -0.000000412 -0.000001491 -0.000001128 25 6 -0.000000795 -0.000001071 -0.000000708 26 6 -0.000000366 0.000000678 0.000000358 27 6 -0.000000662 0.000000178 -0.000000056 28 6 -0.000000633 0.000000534 -0.000000175 29 6 -0.000000596 0.000001017 0.000000483 30 6 -0.000000092 0.000001366 0.000000661 31 6 0.000000255 0.000001167 0.000000774 32 1 0.000001676 -0.000001858 -0.000000426 33 1 0.000001417 0.000000060 0.000000700 34 1 -0.000000296 -0.000000227 -0.000000326 35 1 -0.000000073 0.000001363 0.000000868 36 1 0.000000378 0.000000815 0.000000397 37 1 0.000000582 -0.000000342 0.000000048 38 1 0.000000525 -0.000001442 -0.000000586 39 1 -0.000000850 -0.000001993 -0.000001408 40 1 -0.000000820 -0.000000879 -0.000000784 41 1 -0.000000664 -0.000000224 -0.000000378 42 1 -0.000000603 0.000001150 0.000000457 43 1 0.000000014 0.000001894 0.000001091 44 1 0.000001022 0.000000520 0.000000860 45 1 0.000000966 0.000000202 0.000000462 46 1 -0.000001414 0.000000697 -0.000000134 47 1 -0.000001459 0.000001603 0.000000281 48 1 -0.000001345 0.000001408 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002969 RMS 0.000000901 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 0.000000323 RMS 0.000000079 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= 4.14D-11 DEPred=-9.32D-12 R=-4.44D+00 Trust test=-4.44D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00001 0.00036 0.00196 0.00310 Eigenvalues --- 0.00407 0.00586 0.00814 0.01030 0.01123 Eigenvalues --- 0.01207 0.01541 0.01611 0.01714 0.01767 Eigenvalues --- 0.01817 0.01845 0.01942 0.02040 0.02066 Eigenvalues --- 0.02118 0.02168 0.02178 0.02217 0.02267 Eigenvalues --- 0.02332 0.02439 0.02537 0.02618 0.02820 Eigenvalues --- 0.03059 0.03269 0.03642 0.03756 0.04269 Eigenvalues --- 0.04456 0.04630 0.04823 0.05271 0.05372 Eigenvalues --- 0.05497 0.05686 0.06131 0.06333 0.06976 Eigenvalues --- 0.07548 0.07916 0.08430 0.09334 0.10189 Eigenvalues --- 0.11794 0.12460 0.12916 0.13617 0.13774 Eigenvalues --- 0.14083 0.14322 0.14395 0.15004 0.15250 Eigenvalues --- 0.15510 0.15680 0.15778 0.15902 0.15998 Eigenvalues --- 0.16100 0.16804 0.16977 0.17963 0.18372 Eigenvalues --- 0.19098 0.20209 0.20737 0.21312 0.21765 Eigenvalues --- 0.22332 0.22474 0.22627 0.23144 0.23260 Eigenvalues --- 0.23761 0.24210 0.24830 0.25157 0.26208 Eigenvalues --- 0.26863 0.28046 0.28454 0.28576 0.29481 Eigenvalues --- 0.30286 0.30603 0.31207 0.32689 0.33130 Eigenvalues --- 0.33324 0.34012 0.34164 0.34695 0.34772 Eigenvalues --- 0.35084 0.35101 0.35298 0.35458 0.35549 Eigenvalues --- 0.35689 0.35914 0.36096 0.36111 0.36818 Eigenvalues --- 0.37021 0.37379 0.37527 0.38206 0.39362 Eigenvalues --- 0.39919 0.41678 0.42147 0.43604 0.44204 Eigenvalues --- 0.44821 0.45849 0.46148 0.46965 0.47359 Eigenvalues --- 0.48108 0.49137 0.49414 0.49591 0.50374 Eigenvalues --- 0.51034 0.52493 0.53278 0.55531 0.57648 Eigenvalues --- 0.60403 0.68187 1.23946 Eigenvalue 1 is 3.38D-07 Eigenvector: D65 D63 D67 D66 D64 1 -0.34838 -0.31935 -0.30616 -0.28008 -0.25104 D68 D76 D34 D75 D6 1 -0.23785 0.21957 -0.16056 0.15801 0.14837 Eigenvalue 2 is 8.29D-06 Eigenvector: D61 D58 D60 D62 D55 1 0.26801 0.25475 0.25232 0.24966 0.24367 D57 D59 D54 D56 D18 1 0.23906 0.23641 0.22798 0.22533 0.16929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-4.13553063D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18840 0.17728 0.10635 0.53356 -0.00559 Iteration 1 RMS(Cart)= 0.00008602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 -0.00003 -0.00003 3.24725 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55525 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73406 0.00000 0.00000 0.00002 0.00002 2.73408 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 0.00003 0.00003 2.60706 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00001 0.00001 2.04227 R17 2.04188 0.00000 0.00000 -0.00002 -0.00002 2.04186 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00003 0.00003 2.95555 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00002 0.00002 2.90167 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 -0.00002 -0.00002 2.06407 R26 2.06348 0.00000 0.00000 0.00001 0.00001 2.06349 R27 2.06441 0.00000 0.00000 -0.00001 -0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58128 R30 2.04041 0.00000 0.00000 -0.00002 -0.00002 2.04039 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78689 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00002 0.00002 2.64573 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64491 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 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0.00004 -0.02326 D106 3.10759 0.00000 0.00000 0.00007 0.00007 3.10766 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00004 0.00004 -0.00186 D109 3.13969 0.00000 0.00000 0.00001 0.00001 3.13970 D110 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D111 0.00461 0.00000 0.00000 0.00001 0.00001 0.00461 D112 -3.13509 0.00000 0.00000 -0.00004 -0.00004 -3.13513 D113 -3.14071 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00003 0.00003 -0.00098 D116 3.13970 0.00000 0.00000 0.00004 0.00004 3.13974 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D119 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 -0.00004 -0.00004 0.00088 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 -0.00004 -0.00004 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-3.962894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992050 7.926321 6.673692 2 9 0 -2.014796 10.809456 2.836411 3 9 0 2.403433 9.481129 -0.007404 4 8 0 1.073369 8.394773 4.462056 5 7 0 1.118757 11.163884 5.087790 6 7 0 2.143284 10.900709 5.930094 7 7 0 2.713863 12.533357 4.472662 8 7 0 -0.509812 7.358286 6.485073 9 7 0 3.787325 4.284497 11.983393 10 6 0 3.070948 11.746427 5.522123 11 6 0 1.479603 12.132413 4.227438 12 6 0 -0.105565 10.394895 5.142206 13 6 0 -0.065255 9.168675 4.189091 14 6 0 -1.364229 8.316377 4.369053 15 6 0 -1.369490 7.100416 3.431419 16 6 0 -1.497246 7.857334 5.797607 17 6 0 -2.208337 7.236720 8.038626 18 6 0 -0.889747 7.008737 7.764431 19 6 0 2.997150 4.747537 11.272013 20 6 0 0.110848 6.432138 8.681631 21 6 0 -0.107513 6.402835 10.064246 22 6 0 0.833174 5.848373 10.917213 23 6 0 2.017840 5.319919 10.391921 24 6 0 2.251832 5.352202 9.013069 25 6 0 1.301857 5.905473 8.168729 26 6 0 0.057839 9.654050 2.747348 27 6 0 1.183232 9.330998 1.991431 28 6 0 1.306062 9.807471 0.696344 29 6 0 0.342932 10.607071 0.103548 30 6 0 -0.785448 10.935792 0.846436 31 6 0 -0.906445 10.458327 2.140060 32 1 0 4.037492 11.802045 6.002392 33 1 0 0.820374 12.509111 3.458667 34 1 0 0.916363 7.957487 5.317656 35 1 0 -2.220402 8.951999 4.132439 36 1 0 -2.756577 7.023196 8.943974 37 1 0 -1.010575 6.831302 10.484962 38 1 0 0.658864 5.831040 11.986860 39 1 0 3.171037 4.943563 8.609214 40 1 0 1.477171 5.927232 7.099656 41 1 0 1.959006 8.713463 2.423589 42 1 0 0.474174 10.962545 -0.911172 43 1 0 -1.570869 11.558054 0.434476 44 1 0 -0.944895 11.045767 4.894979 45 1 0 -0.214838 10.059299 6.173903 46 1 0 -0.487613 6.482503 3.612614 47 1 0 -2.263737 6.495534 3.598336 48 1 0 -1.361754 7.422273 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898185 0.000000 3 F 8.727296 5.419638 0.000000 4 O 4.651711 4.243840 4.788038 0.000000 5 N 5.467690 3.874723 5.517523 2.839292 0.000000 6 N 5.980935 5.183516 6.110382 3.095088 1.352181 7 N 7.656810 5.292387 5.429867 4.451876 2.190479 8 N 2.553379 5.242927 7.426016 2.770084 4.368892 9 N 9.349639 12.645434 13.141513 8.990575 10.099335 10 C 7.258049 5.827157 6.012722 4.043222 2.083039 11 C 6.608407 3.986978 5.081009 3.766965 1.344791 12 C 4.095254 3.022203 5.800735 2.419293 1.446814 13 C 4.035197 2.884894 4.878793 1.403531 2.488053 14 C 2.848386 2.997945 5.891121 2.440631 3.845790 15 C 3.718487 3.811487 5.632783 2.950447 5.044473 16 C 1.733990 4.213261 7.179844 2.946286 4.275580 17 C 1.718372 6.313869 9.541718 4.990244 5.932926 18 C 2.539951 6.324285 8.795407 4.084189 5.335143 19 C 8.192664 11.533684 12.246822 7.961079 9.107277 20 C 3.986525 7.605648 9.489554 4.752179 6.026691 21 C 4.705042 8.677421 10.826766 6.061916 6.995458 22 C 6.079283 9.900639 11.619376 6.943407 7.894200 23 C 6.761476 10.172655 11.207601 6.746114 7.943179 24 C 6.292621 9.280994 9.921691 5.599797 7.104036 25 C 4.975601 7.967613 8.991548 4.470822 6.097262 26 C 5.263369 2.374597 3.622205 2.357393 2.980405 27 C 6.428815 3.623150 2.346651 2.644348 3.598759 28 C 7.598762 4.075777 1.343869 4.028703 4.599971 29 C 7.840619 3.615022 2.350684 4.942104 5.074900 30 C 6.919748 2.342489 3.607499 4.794235 4.654794 31 C 5.595947 1.355226 4.064703 3.683692 3.645322 32 H 8.055206 6.902091 6.646386 4.771599 3.124541 33 H 6.772955 3.363661 4.867073 4.242472 2.133707 34 H 4.137088 4.783513 5.734904 0.973613 3.220991 35 H 2.847002 2.274228 6.228815 3.356796 4.117660 36 H 2.454641 7.224149 10.620466 6.052876 6.858110 37 H 4.432955 8.679545 11.347545 6.562215 7.241187 38 H 6.778579 10.754711 12.658161 7.960353 8.732004 39 H 7.115247 9.727632 9.768563 5.788781 7.436711 40 H 4.914442 7.362419 7.999903 3.634384 5.621263 41 H 6.572360 4.511619 2.587770 2.245276 3.715985 42 H 8.874881 4.501420 2.594885 5.985321 6.036851 43 H 7.357788 2.554752 4.505991 5.763657 5.389136 44 H 4.133474 2.332002 6.139442 3.359848 2.076003 45 H 3.537272 3.865416 6.737817 2.713033 2.044071 46 H 4.210346 4.653741 5.518554 2.610555 5.164485 47 H 3.469208 4.387759 6.610417 3.935658 5.954262 48 H 4.613242 3.478628 4.914453 3.343456 5.238634 6 7 8 9 10 6 N 0.000000 7 N 2.261681 0.000000 8 N 4.460458 6.420532 0.000000 9 N 9.116994 11.207457 7.625293 0.000000 10 C 1.319939 1.359462 5.744989 9.896545 0.000000 11 C 2.203771 1.320715 5.643313 11.272543 2.087481 12 C 2.435968 3.601455 3.344802 9.964608 3.472925 13 C 3.302829 4.373213 2.957478 9.972398 4.272886 14 C 4.627988 5.867238 2.474976 10.038563 5.724125 15 C 5.746755 6.875667 3.182820 10.375857 6.758251 16 C 4.746909 6.430715 1.302568 8.885708 6.005775 17 C 6.066905 8.062165 2.305057 7.760462 7.385194 18 C 5.264174 7.371782 1.379598 6.862662 6.569685 19 C 8.193090 10.340716 6.483023 1.159674 9.058209 20 C 5.627601 7.855951 2.463298 5.387994 6.854659 21 C 6.510620 8.764089 3.726286 4.831175 7.699835 22 C 7.218993 9.474082 4.871069 3.508484 8.300703 23 C 7.146248 9.357123 5.080101 2.595373 8.131665 24 C 6.348421 8.508686 4.247566 3.510065 7.331014 25 C 5.538220 7.719036 2.868364 4.832885 6.652139 26 C 4.004137 4.280371 4.423048 11.315728 4.599591 27 C 4.347270 4.330640 5.191417 11.492945 4.675848 28 C 5.411862 4.865484 6.542575 12.808489 5.492041 29 C 6.105418 5.331139 7.211493 13.891346 6.172613 30 C 5.867051 5.286483 6.683469 13.754338 6.114816 31 C 4.884763 4.780524 5.352262 12.531515 5.377473 32 H 2.098965 2.151019 6.376358 9.609812 1.080721 33 H 3.231872 2.148039 6.120419 12.211389 3.147161 34 H 3.246995 4.988347 1.938009 8.134207 4.363497 35 H 5.105957 6.106459 3.316764 10.932330 6.143162 36 H 6.937379 8.959922 3.347601 7.717590 8.244879 37 H 6.874135 9.084746 4.065413 5.634835 8.089935 38 H 8.036758 10.276538 5.828203 3.489854 9.088607 39 H 6.612227 8.655925 4.887895 3.492744 7.471218 40 H 5.152384 7.216051 2.524625 5.646794 6.236327 41 H 4.136856 4.400011 4.942390 10.693379 4.476181 42 H 7.042206 6.038984 8.286335 14.894398 6.981761 43 H 6.665497 5.968006 7.441345 14.662618 6.889565 44 H 3.260269 3.972125 4.039209 10.879076 4.124467 45 H 2.515583 4.194338 2.734832 9.116788 3.750681 46 H 5.640292 6.899418 3.003084 9.652786 6.634643 47 H 6.653157 7.873770 3.486236 10.574177 7.728629 48 H 6.077306 6.861564 4.185534 11.332994 6.940606 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342424 1.553599 0.000000 14 C 4.761257 2.549948 1.564011 0.000000 15 C 5.837120 3.921465 2.559842 1.535495 0.000000 16 C 5.440897 2.967414 2.521416 1.506380 2.487587 17 C 7.217608 4.773360 4.810839 3.917134 4.684933 18 C 6.661546 4.353972 4.257720 3.669284 4.360453 19 C 10.318207 8.893483 8.893401 8.911179 9.277850 20 C 7.362504 5.317689 5.263323 4.931991 5.495700 21 C 8.331586 6.337430 6.493774 6.138093 6.787753 22 C 9.201094 7.409643 7.556402 7.334713 7.902939 23 C 9.203295 7.604193 7.591266 7.529415 7.943095 24 C 8.334859 6.780093 6.573061 6.590077 6.879320 25 C 7.371578 5.594247 5.324942 5.230489 5.568311 26 C 3.217819 2.512150 1.526225 2.538026 3.004375 27 C 3.596594 3.566547 2.532741 3.629339 3.683131 28 C 4.231323 4.701430 3.806291 4.779394 4.686935 29 C 4.541492 5.063027 4.350547 5.133830 5.128718 30 C 4.241878 4.382745 3.848990 4.427771 4.661904 31 C 3.585099 3.107783 2.563070 3.125048 3.627338 32 H 3.130879 4.459250 5.201464 6.632968 7.612533 33 H 1.080505 2.856847 3.532190 4.814594 5.835257 34 H 4.351531 2.648788 1.924633 2.495947 3.085058 35 H 4.879969 2.752111 2.166753 1.092261 2.154956 36 H 8.142176 5.731462 5.869856 4.953872 5.684913 37 H 8.570844 6.485621 6.781957 6.303559 7.067793 38 H 10.029434 8.262107 8.512894 8.264429 8.883755 39 H 8.587228 7.243845 6.918284 7.065655 7.216506 40 H 6.837684 5.128029 4.621409 4.608444 4.789134 41 H 3.895243 3.805331 2.724307 3.871227 3.833605 42 H 5.365145 6.107512 5.433381 6.185686 6.096986 43 H 4.901206 5.065844 4.698206 5.102163 5.375198 44 H 2.739453 1.090518 2.189867 2.811051 4.229430 45 H 3.310236 1.090397 2.180612 2.759775 4.196359 46 H 6.014103 4.218107 2.779611 2.168814 1.091951 47 H 6.795791 4.716594 3.511125 2.172232 1.092438 48 H 5.800302 4.242878 2.824178 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431661 0.000000 18 C 2.226560 1.365957 0.000000 19 C 7.735603 6.614221 5.702993 0.000000 20 C 3.596491 2.537603 1.474759 4.228321 0.000000 21 C 4.717110 3.035121 2.503628 3.719899 1.400058 22 C 5.973035 4.411866 3.775571 2.453673 2.420818 23 C 6.316805 5.203142 4.267303 1.435699 2.792622 24 C 5.538093 4.939034 3.764668 2.454373 2.420728 25 C 4.155354 3.756409 2.486721 3.720915 1.399624 26 C 3.866596 6.243129 5.750367 10.265639 6.752722 27 C 4.882994 7.242741 6.558785 10.508455 7.369680 28 C 6.138767 8.536326 7.912796 11.845147 8.751356 29 C 6.585561 8.990756 8.553165 12.888507 9.542926 30 C 5.873471 8.211903 7.955583 12.700205 9.081659 31 C 4.526794 6.845930 6.597992 11.456167 7.748370 32 H 6.799706 7.999926 7.096356 8.866640 7.171663 33 H 5.699213 7.612307 7.191539 11.226253 8.044401 34 H 2.462903 4.205583 3.185729 7.077275 3.780459 35 H 2.119913 4.266218 4.328773 9.791520 5.699086 36 H 3.490175 1.079729 2.208299 6.610882 2.939439 37 H 4.822954 2.753826 2.728987 4.585127 2.160769 38 H 6.860141 5.077926 4.649094 2.674429 3.403847 39 H 6.179649 5.875526 4.633419 2.675661 3.403800 40 H 3.777272 4.022361 2.685867 4.594625 2.150445 41 H 4.905368 7.146758 6.288567 9.751970 6.912541 42 H 7.650918 10.058654 9.631145 13.907614 10.615011 43 H 6.516435 8.769457 8.653811 13.590517 9.854885 44 H 3.359454 5.097807 4.953222 9.791526 6.061262 45 H 2.575814 3.926599 3.505882 8.032584 4.421659 46 H 2.771952 4.808255 4.204310 8.591861 5.104472 47 H 2.697925 4.502066 4.416738 9.466665 5.610932 48 H 3.440258 5.717040 5.413268 10.251146 6.539342 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407738 1.399510 0.000000 24 C 2.788425 2.425808 1.398939 0.000000 25 C 2.413851 2.788743 2.407922 1.386171 0.000000 26 C 8.008416 9.046050 9.003655 7.910674 6.707517 27 C 8.683921 9.587534 9.346312 8.141014 7.064510 28 C 10.067140 10.971064 10.707426 9.482184 8.429837 29 C 10.820998 11.824589 11.688024 10.518417 9.384653 30 C 10.294431 11.398348 11.424217 10.348693 9.125620 31 C 8.937451 10.065603 10.151251 9.126088 7.870828 32 H 7.926612 8.358788 8.084857 7.338476 6.851735 33 H 9.043298 9.999775 10.059245 9.171793 8.125549 34 H 5.098566 5.984172 5.823932 4.714558 3.533834 35 H 6.793295 8.061636 8.386645 7.535248 6.162732 36 H 2.942345 4.261478 5.271884 5.280262 4.280327 37 H 1.084485 2.133636 3.385887 3.872662 3.401388 38 H 2.147261 1.083896 2.156825 3.407385 3.872610 39 H 3.872400 3.407513 2.156282 1.083984 2.147820 40 H 3.395028 3.872298 3.391189 2.142874 1.083571 41 H 8.245552 9.034262 8.661058 7.403044 6.428319 42 H 11.899121 12.891638 12.727217 11.538048 10.426104 43 H 11.020442 12.176521 12.285922 11.256905 10.001145 44 H 6.998524 8.151180 8.472278 7.719741 6.495226 45 H 5.340038 6.428781 6.725939 6.025122 4.851183 46 H 6.463310 7.450085 7.320376 6.160118 4.928829 47 H 6.816588 7.973433 8.115834 7.142611 5.826673 48 H 7.844892 8.946963 8.939225 7.825550 6.543414 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385411 0.000000 29 C 2.824748 2.428697 1.385058 0.000000 30 C 2.442839 2.786051 2.381187 1.390389 0.000000 31 C 1.394813 2.379015 2.720867 2.393836 1.384224 32 H 5.571968 5.508237 6.292311 7.062159 7.113018 33 H 3.039540 3.519212 3.894250 3.886198 3.446411 34 H 3.197167 3.608535 4.993079 5.876737 5.635448 35 H 2.757125 4.038847 4.997453 5.053901 4.097847 36 H 7.296609 8.317806 9.606280 10.030167 9.206730 37 H 8.305425 9.121477 10.490063 11.129338 10.478488 38 H 10.017246 10.603456 11.987770 12.811065 12.339108 39 H 8.138929 8.185108 9.473608 10.602823 10.574559 40 H 5.903072 6.145404 7.489188 8.493110 8.325136 41 H 2.145684 1.081635 2.146291 3.402945 3.867582 42 H 3.907718 3.404381 2.147170 1.083163 2.162533 43 H 3.409883 3.868975 3.377847 2.162526 1.083424 44 H 2.748576 3.987474 4.922268 4.980840 4.053174 45 H 3.461194 4.469687 5.690361 6.120488 5.429157 46 H 3.332404 3.678843 4.772559 5.478632 5.250927 47 H 4.011250 4.743796 5.668682 5.992746 5.429014 48 H 2.669354 3.205804 3.958151 4.273881 3.879732 31 32 33 34 35 31 C 0.000000 32 H 6.416051 0.000000 33 H 2.987700 4.161770 0.000000 34 H 4.435533 4.999093 4.917554 0.000000 35 H 2.822248 7.126060 4.727932 3.497584 0.000000 36 H 7.843237 8.811905 8.542741 5.245338 5.211394 37 H 9.099645 8.383597 9.217305 5.628715 6.805555 38 H 10.991881 9.103949 10.832949 7.004739 8.928745 39 H 9.428066 7.388168 9.449405 5.000164 8.073208 40 H 7.128116 6.501743 7.550451 2.758979 5.623668 41 H 3.366860 5.164036 4.095706 3.167685 4.521562 42 H 3.386792 7.823002 4.648356 6.929950 6.061440 43 H 2.135386 7.906639 3.970930 6.557123 4.570377 44 H 2.817117 5.159699 2.705650 3.630483 2.567538 45 H 4.112109 4.598792 3.800756 2.535822 3.068547 46 H 4.260400 7.381405 6.168836 2.655918 3.061240 47 H 4.435374 8.581610 6.759760 3.899539 2.514232 48 H 3.079973 7.835850 5.637789 3.749820 2.474185 36 37 38 39 40 36 H 0.000000 37 H 2.336662 0.000000 38 H 4.727116 2.458302 0.000000 39 H 6.290751 4.956599 4.301991 0.000000 40 H 4.746290 4.297269 4.956172 2.472964 0.000000 41 H 8.222478 8.794696 10.072482 7.344598 5.464508 42 H 11.094148 12.212433 13.882567 11.581837 9.514922 43 H 9.715060 11.120628 13.085411 11.535316 9.242366 44 H 5.988124 7.000995 8.947636 8.244594 6.076710 45 H 4.832355 5.444115 7.240994 6.600428 4.560032 46 H 5.819274 6.901038 8.477430 6.381228 4.040813 47 H 5.394179 7.007765 8.907889 7.553428 5.155249 48 H 6.714912 8.126430 9.937785 8.086899 5.700662 41 42 43 44 45 41 H 0.000000 42 H 4.287625 0.000000 43 H 4.950585 2.519445 0.000000 44 H 4.469905 5.977631 4.533252 0.000000 45 H 4.538913 7.175575 6.084908 1.772497 0.000000 46 H 3.518083 6.438979 6.085657 4.762032 4.407730 47 H 4.912311 6.912742 6.009924 4.911746 4.850975 48 H 3.563132 5.175562 4.578574 4.426074 4.754468 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771484 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729788 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5337250160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4912717293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000197 0.000026 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3142 1519. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000003484 0.000001863 -0.000005289 2 9 -0.000000030 0.000000098 0.000003144 3 9 0.000001369 0.000000182 -0.000001318 4 8 -0.000002769 0.000002145 -0.000000385 5 7 -0.000012903 -0.000003688 0.000000396 6 7 0.000006947 -0.000003065 -0.000000126 7 7 0.000001112 -0.000006761 0.000000382 8 7 -0.000008502 -0.000005313 0.000006128 9 7 0.000000060 -0.000001165 -0.000000557 10 6 -0.000000585 0.000004923 -0.000000549 11 6 0.000011680 0.000000357 0.000003432 12 6 0.000004630 -0.000005420 0.000001683 13 6 -0.000002259 -0.000001406 -0.000001739 14 6 0.000006901 -0.000004423 0.000001594 15 6 0.000001869 0.000004797 -0.000000207 16 6 0.000005927 0.000005803 0.000005871 17 6 0.000002059 -0.000000796 0.000004275 18 6 0.000013767 0.000003240 -0.000009308 19 6 -0.000000230 -0.000006501 -0.000004149 20 6 -0.000002056 -0.000003331 0.000004379 21 6 0.000002841 -0.000001961 -0.000006517 22 6 0.000003373 -0.000002680 -0.000005514 23 6 -0.000004159 0.000002165 0.000000783 24 6 -0.000004254 -0.000000645 0.000000217 25 6 -0.000003428 0.000001315 0.000002028 26 6 0.000001918 -0.000000057 0.000002940 27 6 0.000002225 0.000001044 -0.000001944 28 6 -0.000004590 -0.000001660 0.000000902 29 6 0.000003080 0.000000161 -0.000000726 30 6 -0.000000744 0.000002916 0.000000595 31 6 -0.000002569 -0.000000254 0.000000918 32 1 -0.000000613 -0.000002371 -0.000000787 33 1 -0.000003078 0.000002943 -0.000003228 34 1 0.000001110 -0.000000631 -0.000001091 35 1 -0.000003794 0.000005416 -0.000002032 36 1 -0.000003489 -0.000000668 0.000005080 37 1 0.000000238 0.000000939 -0.000000184 38 1 0.000001149 -0.000000857 0.000000143 39 1 0.000000006 -0.000001200 -0.000001753 40 1 -0.000000665 -0.000001016 -0.000000930 41 1 -0.000002778 0.000001317 -0.000001186 42 1 -0.000000341 0.000001436 0.000000447 43 1 0.000001013 0.000001885 0.000001674 44 1 0.000000700 0.000006810 0.000000704 45 1 0.000001267 -0.000001373 0.000000621 46 1 -0.000003496 0.000003275 -0.000000157 47 1 -0.000002967 0.000001261 0.000001999 48 1 -0.000001458 0.000000951 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013767 RMS 0.000003552 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 0.000009323 RMS 0.000001951 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= 2.62D-09 DEPred=-3.96D-11 R=-6.61D+01 Trust test=-6.61D+01 RLast= 5.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00003 0.00110 0.00199 0.00321 Eigenvalues --- 0.00461 0.00663 0.00743 0.00950 0.01007 Eigenvalues --- 0.01464 0.01520 0.01587 0.01675 0.01757 Eigenvalues --- 0.01794 0.01851 0.01931 0.02046 0.02068 Eigenvalues --- 0.02079 0.02102 0.02160 0.02217 0.02246 Eigenvalues --- 0.02317 0.02331 0.02448 0.02500 0.02664 Eigenvalues --- 0.02715 0.03055 0.03305 0.03870 0.04188 Eigenvalues --- 0.04295 0.04626 0.04870 0.05121 0.05356 Eigenvalues --- 0.05421 0.05703 0.05894 0.06177 0.06743 Eigenvalues --- 0.07090 0.07349 0.08122 0.08219 0.09235 Eigenvalues --- 0.10948 0.11820 0.12512 0.13251 0.13546 Eigenvalues --- 0.13801 0.14316 0.14414 0.14897 0.15174 Eigenvalues --- 0.15517 0.15537 0.15806 0.15862 0.15989 Eigenvalues --- 0.16079 0.16569 0.16641 0.17719 0.19100 Eigenvalues --- 0.19178 0.19754 0.20512 0.21058 0.21412 Eigenvalues --- 0.21722 0.22182 0.22465 0.23020 0.23168 Eigenvalues --- 0.23595 0.24084 0.24463 0.25063 0.26262 Eigenvalues --- 0.26788 0.27769 0.28166 0.28588 0.28852 Eigenvalues --- 0.30130 0.31216 0.31608 0.32208 0.32614 Eigenvalues --- 0.33105 0.33949 0.34184 0.34560 0.34758 Eigenvalues --- 0.34935 0.35083 0.35183 0.35456 0.35543 Eigenvalues --- 0.35636 0.35753 0.35842 0.36011 0.36620 Eigenvalues --- 0.36675 0.36957 0.37063 0.38018 0.38512 Eigenvalues --- 0.38809 0.41584 0.42307 0.43029 0.43786 Eigenvalues --- 0.44589 0.45493 0.45824 0.46294 0.46956 Eigenvalues --- 0.48059 0.48745 0.48913 0.49709 0.49959 Eigenvalues --- 0.50200 0.51223 0.52188 0.53448 0.57611 Eigenvalues --- 0.58970 0.65871 1.20981 Eigenvalue 1 is 4.02D-07 Eigenvector: D65 D63 D67 D66 D64 1 -0.34265 -0.31151 -0.30228 -0.28057 -0.24943 D68 D76 D19 D18 D17 1 -0.24019 0.19769 0.16576 0.16302 0.15887 Eigenvalue 2 is 3.35D-05 Eigenvector: D7 D6 D5 D54 D55 1 0.27907 0.27002 0.24287 0.21443 0.20952 D60 D57 D61 D58 D56 1 0.20943 0.20591 0.20451 0.20100 0.20077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-1.84458282D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00796 0.05172 0.32069 0.32887 0.29076 Iteration 1 RMS(Cart)= 0.00009063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24725 0.00001 0.00003 0.00000 0.00003 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53954 0.00000 0.00001 0.00000 0.00001 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55525 0.00000 0.00001 0.00000 0.00001 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73408 -0.00001 -0.00002 0.00000 -0.00002 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60706 -0.00001 -0.00003 0.00000 -0.00003 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04227 0.00000 -0.00001 0.00000 -0.00001 2.04226 R17 2.04186 0.00001 0.00002 0.00000 0.00002 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06078 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95555 -0.00001 -0.00003 0.00000 -0.00003 2.95553 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90167 0.00000 -0.00002 0.00000 -0.00001 2.90165 R24 2.84665 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06407 0.00001 0.00002 0.00000 0.00002 2.06409 R26 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 R27 2.06441 0.00000 0.00001 0.00000 0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00000 0.00001 0.00000 0.00001 2.58130 R30 2.04039 0.00001 0.00002 0.00000 0.00001 2.04041 R31 2.78689 -0.00001 -0.00001 0.00000 -0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64573 -0.00001 -0.00002 0.00000 -0.00002 2.64571 R34 2.64491 -0.00001 -0.00001 0.00000 -0.00001 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 -0.00001 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 -0.00001 0.00000 -0.00001 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61580 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86266 0.00000 0.00002 0.00000 0.00002 1.86268 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00001 0.00000 0.00001 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95814 0.00000 0.00001 0.00000 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 -0.00001 0.00000 -0.00001 2.12253 A11 2.15099 0.00000 0.00001 0.00000 0.00001 2.15100 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90239 0.00000 -0.00003 0.00000 -0.00003 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93047 0.00000 0.00003 0.00000 0.00003 1.93050 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91446 0.00000 -0.00001 0.00000 0.00000 1.91446 A22 1.92935 0.00000 0.00001 0.00000 0.00001 1.92937 A23 1.86883 0.00000 -0.00001 0.00000 -0.00002 1.86882 A24 1.91556 0.00000 -0.00003 0.00000 -0.00003 1.91553 A25 1.90775 0.00000 0.00001 0.00000 0.00001 1.90776 A26 1.92729 0.00000 0.00003 0.00000 0.00003 1.92731 A27 1.94349 0.00000 0.00001 0.00000 0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91502 0.00000 0.00001 0.00000 0.00001 1.91504 A31 1.90272 0.00000 -0.00001 0.00000 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92200 0.00000 -0.00001 0.00000 -0.00001 1.92199 A34 1.92621 0.00000 -0.00001 0.00000 -0.00001 1.92620 A35 1.92852 0.00000 0.00001 0.00000 0.00001 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14497 0.00000 -0.00001 0.00000 -0.00001 2.14496 A41 2.15355 0.00000 0.00001 0.00000 0.00001 2.15355 A42 1.92602 0.00000 -0.00001 0.00000 -0.00001 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24652 0.00000 0.00001 0.00000 0.00001 2.24653 A45 1.99293 0.00000 0.00001 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00001 0.00000 0.00001 2.08170 A47 2.20852 0.00000 -0.00002 0.00000 -0.00002 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07914 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00001 0.00000 0.00001 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08413 0.00000 -0.00001 0.00000 -0.00001 2.08412 A82 2.05140 0.00000 0.00001 0.00000 0.00001 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14096 0.00000 -0.00003 0.00000 -0.00003 3.14093 A85 3.14262 0.00000 -0.00004 0.00000 -0.00005 3.14258 D1 -0.00005 0.00000 0.00004 0.00000 0.00003 -0.00001 D2 3.12814 0.00000 -0.00003 0.00000 -0.00003 3.12811 D3 0.00820 0.00000 -0.00001 0.00000 -0.00001 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24832 0.00000 -0.00001 0.00001 -0.00001 1.24831 D6 -0.86635 0.00000 0.00002 0.00001 0.00002 -0.86633 D7 -2.96652 0.00000 -0.00002 0.00000 -0.00001 -2.96653 D8 0.00553 0.00000 0.00003 0.00000 0.00003 0.00555 D9 3.08554 0.00000 -0.00001 0.00000 -0.00002 3.08552 D10 -0.00682 0.00000 -0.00001 0.00000 -0.00001 -0.00684 D11 3.14109 0.00000 0.00001 0.00000 0.00001 3.14110 D12 -3.08012 0.00000 0.00004 0.00000 0.00004 -3.08008 D13 0.06779 0.00000 0.00006 0.00000 0.00006 0.06785 D14 -1.59128 0.00000 -0.00004 0.00000 -0.00005 -1.59133 D15 2.55007 0.00000 -0.00006 -0.00001 -0.00006 2.55000 D16 0.50565 0.00000 -0.00005 0.00000 -0.00006 0.50559 D17 1.47528 0.00000 -0.00009 -0.00001 -0.00010 1.47518 D18 -0.66656 0.00000 -0.00011 -0.00001 -0.00012 -0.66668 D19 -2.71098 0.00000 -0.00011 -0.00001 -0.00011 -2.71109 D20 -0.00265 0.00000 -0.00004 0.00000 -0.00003 -0.00269 D21 3.13203 0.00000 -0.00001 0.00000 -0.00001 3.13201 D22 -0.00124 0.00000 0.00003 0.00000 0.00003 -0.00122 D23 -3.13580 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00478 0.00000 -0.00001 0.00000 -0.00001 0.00477 D25 3.13975 0.00000 -0.00003 0.00000 -0.00003 3.13972 D26 -0.00814 0.00000 -0.00005 0.00000 -0.00005 -0.00819 D27 -3.13625 0.00000 0.00002 0.00000 0.00002 -3.13623 D28 0.01487 0.00000 0.00004 0.00000 0.00005 0.01491 D29 -3.13698 0.00000 0.00003 0.00000 0.00003 -3.13695 D30 0.94369 0.00000 0.00000 0.00000 -0.00001 0.94368 D31 3.06665 0.00000 -0.00001 0.00000 -0.00001 3.06664 D32 -1.10041 0.00000 0.00001 0.00000 0.00001 -1.10040 D33 3.06950 0.00000 -0.00002 0.00000 -0.00002 3.06948 D34 -1.09072 0.00000 -0.00002 0.00000 -0.00003 -1.09075 D35 1.02540 0.00000 0.00000 0.00000 0.00000 1.02540 D36 -1.11839 0.00000 0.00000 0.00000 0.00000 -1.11839 D37 1.00457 0.00000 0.00000 0.00000 0.00000 1.00456 D38 3.12069 0.00000 0.00002 0.00000 0.00002 3.12071 D39 -1.03813 0.00000 -0.00005 0.00000 -0.00005 -1.03818 D40 1.09358 0.00000 -0.00003 0.00000 -0.00003 1.09355 D41 -3.12664 0.00000 -0.00004 0.00000 -0.00004 -3.12668 D42 3.13104 0.00000 -0.00004 0.00000 -0.00004 3.13100 D43 -1.02044 0.00000 -0.00001 0.00000 -0.00002 -1.02046 D44 1.04253 0.00000 -0.00002 0.00000 -0.00002 1.04250 D45 1.02671 0.00000 -0.00005 0.00000 -0.00005 1.02666 D46 -3.12477 0.00000 -0.00002 0.00000 -0.00002 -3.12480 D47 -1.06181 0.00000 -0.00003 0.00000 -0.00003 -1.06184 D48 -0.03068 0.00000 -0.00005 0.00000 -0.00005 -0.03073 D49 -3.13923 0.00000 -0.00001 0.00000 -0.00001 -3.13924 D50 2.04202 0.00000 -0.00006 0.00000 -0.00006 2.04196 D51 -1.06653 0.00000 -0.00003 0.00000 -0.00002 -1.06655 D52 -2.13217 0.00000 -0.00007 0.00000 -0.00007 -2.13224 D53 1.04247 0.00000 -0.00004 0.00000 -0.00003 1.04243 D54 1.00534 0.00000 -0.00008 0.00001 -0.00008 1.00526 D55 3.10235 0.00000 -0.00009 0.00001 -0.00009 3.10226 D56 -1.08943 0.00000 -0.00009 0.00001 -0.00008 -1.08952 D57 -1.13316 0.00000 -0.00010 0.00000 -0.00009 -1.13325 D58 0.96385 0.00000 -0.00011 0.00000 -0.00010 0.96375 D59 3.05526 0.00000 -0.00010 0.00000 -0.00010 3.05516 D60 3.08325 0.00000 -0.00010 0.00001 -0.00010 3.08316 D61 -1.10292 0.00000 -0.00011 0.00001 -0.00011 -1.10303 D62 0.98848 0.00000 -0.00011 0.00001 -0.00010 0.98838 D63 2.36820 0.00000 0.00010 0.00001 0.00010 2.36831 D64 -0.78809 0.00000 0.00002 0.00001 0.00003 -0.78806 D65 -1.76661 0.00000 0.00011 0.00001 0.00012 -1.76649 D66 1.36028 0.00000 0.00004 0.00001 0.00005 1.36033 D67 0.30819 0.00000 0.00011 0.00001 0.00012 0.30831 D68 -2.84810 0.00000 0.00004 0.00001 0.00004 -2.84806 D69 -0.01460 0.00000 -0.00002 0.00000 -0.00002 -0.01462 D70 3.13813 0.00000 0.00000 0.00000 0.00000 3.13812 D71 3.10381 0.00000 -0.00003 0.00000 -0.00003 3.10378 D72 -0.02665 0.00000 -0.00001 0.00000 -0.00001 -0.02666 D73 2.83227 0.00000 -0.00008 0.00000 -0.00008 2.83219 D74 -0.30756 0.00000 -0.00004 0.00000 -0.00004 -0.30761 D75 -0.32097 0.00000 -0.00009 0.00000 -0.00010 -0.32106 D76 2.82238 0.00000 -0.00006 0.00000 -0.00006 2.82232 D77 3.13159 0.00000 0.00001 0.00000 0.00001 3.13161 D78 -0.02913 0.00000 -0.00001 0.00000 -0.00001 -0.02914 D79 -0.01174 0.00000 -0.00002 0.00000 -0.00002 -0.01177 D80 3.11071 0.00000 -0.00004 0.00000 -0.00005 3.11067 D81 -3.13522 0.00000 -0.00001 0.00000 -0.00001 -3.13524 D82 0.00040 0.00000 -0.00002 0.00000 -0.00001 0.00039 D83 0.00809 0.00000 0.00002 0.00000 0.00002 0.00811 D84 -3.13947 0.00000 0.00002 0.00000 0.00002 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11544 0.00000 0.00003 0.00000 0.00003 -3.11541 D88 0.01635 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13872 0.00000 0.00001 0.00000 0.00001 3.13873 D90 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00690 0.00000 0.00003 0.00000 0.00003 0.00693 D92 -3.13087 0.00000 0.00003 0.00000 0.00003 -3.13084 D93 3.14088 0.00000 -0.00001 0.00000 -0.00002 3.14086 D94 0.00212 0.00000 -0.00003 0.00000 -0.00003 0.00208 D95 -0.00455 0.00000 -0.00001 0.00000 -0.00001 -0.00456 D96 3.13988 0.00000 -0.00003 0.00000 -0.00003 3.13985 D97 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13871 0.00000 0.00001 0.00000 0.00001 3.13872 D100 0.00311 0.00000 0.00002 0.00000 0.00001 0.00313 D101 -3.10890 0.00000 0.00004 0.00000 0.00004 -3.10886 D102 0.02623 0.00000 0.00003 0.00000 0.00003 0.02627 D103 0.00142 0.00000 0.00001 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02326 0.00000 -0.00004 0.00000 -0.00004 -0.02330 D106 3.10766 0.00000 -0.00007 0.00000 -0.00007 3.10758 D107 -3.13278 0.00000 -0.00001 0.00000 0.00000 -3.13278 D108 -0.00186 0.00000 -0.00004 0.00000 -0.00004 -0.00190 D109 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 0.00000 0.00461 D112 -3.13513 0.00000 0.00004 0.00000 0.00004 -3.13509 D113 -3.14071 0.00000 0.00001 0.00000 0.00001 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00098 0.00000 -0.00003 0.00000 -0.00003 -0.00101 D116 3.13974 0.00000 -0.00004 0.00000 -0.00004 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00088 0.00000 0.00004 0.00000 0.00004 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13979 0.00000 0.00004 0.00000 0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000468 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-2.708666D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992097 7.926218 6.673687 2 9 0 -2.014832 10.809372 2.836360 3 9 0 2.403555 9.481225 -0.007307 4 8 0 1.073320 8.394736 4.462046 5 7 0 1.118726 11.163825 5.087799 6 7 0 2.143231 10.900665 5.930146 7 7 0 2.713904 12.533203 4.472634 8 7 0 -0.509841 7.358278 6.485077 9 7 0 3.787407 4.284650 11.983381 10 6 0 3.070923 11.746342 5.522162 11 6 0 1.479642 12.132288 4.227394 12 6 0 -0.105599 10.394857 5.142203 13 6 0 -0.065298 9.168643 4.189080 14 6 0 -1.364280 8.316386 4.369066 15 6 0 -1.369622 7.100455 3.431407 16 6 0 -1.497275 7.857332 5.797623 17 6 0 -2.208359 7.236613 8.038622 18 6 0 -0.889753 7.008702 7.764418 19 6 0 2.997214 4.747629 11.271982 20 6 0 0.110850 6.432130 8.681618 21 6 0 -0.107473 6.402891 10.064230 22 6 0 0.833236 5.848464 10.917196 23 6 0 2.017883 5.319992 10.391898 24 6 0 2.251845 5.352234 9.013042 25 6 0 1.301850 5.905467 8.168706 26 6 0 0.057828 9.654017 2.747343 27 6 0 1.183258 9.331007 1.991462 28 6 0 1.306138 9.807519 0.696397 29 6 0 0.343041 10.607149 0.103594 30 6 0 -0.785381 10.935829 0.846444 31 6 0 -0.906448 10.458292 2.140037 32 1 0 4.037447 11.801960 6.002465 33 1 0 0.820440 12.508974 3.458582 34 1 0 0.916324 7.957446 5.317645 35 1 0 -2.220439 8.952052 4.132481 36 1 0 -2.756605 7.023035 8.943964 37 1 0 -1.010516 6.831399 10.484948 38 1 0 0.658962 5.831189 11.986851 39 1 0 3.171054 4.943607 8.609181 40 1 0 1.477142 5.927196 7.099629 41 1 0 1.959022 8.713480 2.423639 42 1 0 0.474337 10.962685 -0.911097 43 1 0 -1.570777 11.558118 0.434479 44 1 0 -0.944906 11.045772 4.894988 45 1 0 -0.214877 10.059243 6.173894 46 1 0 -0.487719 6.482556 3.612501 47 1 0 -2.263843 6.495555 3.598415 48 1 0 -1.362001 7.422327 2.387650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898235 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651718 4.243820 4.788017 0.000000 5 N 5.467724 3.874765 5.517430 2.839275 0.000000 6 N 5.980952 5.183564 6.110313 3.095110 1.352187 7 N 7.656853 5.292441 5.429618 4.451801 2.190483 8 N 2.553376 5.242918 7.426025 2.770072 4.368845 9 N 9.349628 12.645394 13.141387 8.990526 10.099206 10 C 7.258070 5.827208 6.012584 4.043208 2.083043 11 C 6.608466 3.987033 5.080791 3.766889 1.344797 12 C 4.095302 3.022236 5.800692 2.419286 1.446805 13 C 4.035226 2.884879 4.878792 1.403529 2.488043 14 C 2.848385 2.997897 5.891186 2.440630 3.845751 15 C 3.718426 3.811357 5.632912 2.950482 5.044451 16 C 1.733991 4.213252 7.179884 2.946274 4.275536 17 C 1.718385 6.313921 9.541752 4.990247 5.932946 18 C 2.539957 6.324291 8.795395 4.084166 5.335103 19 C 8.192654 11.533649 12.246702 7.961029 9.107162 20 C 3.986523 7.605643 9.489515 4.752153 6.026631 21 C 4.705036 8.677396 10.826692 6.061863 6.995350 22 C 6.079277 9.900607 11.619278 6.943350 7.894076 23 C 6.761466 10.172623 11.207501 6.746066 7.943068 24 C 6.292607 9.280964 9.921607 5.599759 7.103948 25 C 4.975591 7.967596 8.991496 4.470796 6.097200 26 C 5.263413 2.374592 3.622208 2.357375 2.980396 27 C 6.428861 3.623148 2.346651 2.644328 3.598706 28 C 7.598824 4.075782 1.343872 4.028681 4.599902 29 C 7.840705 3.615033 2.350686 4.942082 5.074827 30 C 6.919835 2.342500 3.607503 4.794215 4.654750 31 C 5.596009 1.355226 4.064710 3.683676 3.645326 32 H 8.055210 6.902140 6.646260 4.771594 3.124541 33 H 6.773034 3.363714 4.866817 4.242386 2.133717 34 H 4.137099 4.783508 5.734883 0.973612 3.220973 35 H 2.847020 2.274169 6.228900 3.356793 4.117596 36 H 2.454659 7.224224 10.620509 6.052890 6.858159 37 H 4.432945 8.679506 11.347462 6.562145 7.241050 38 H 6.778576 10.754672 12.658049 7.960286 8.731856 39 H 7.115233 9.727594 9.768465 5.788740 7.436618 40 H 4.914430 7.362405 7.999870 3.634374 5.621228 41 H 6.572388 4.511610 2.587768 2.245255 3.715917 42 H 8.874979 4.501433 2.594888 5.985299 6.036758 43 H 7.357892 2.554767 4.505993 5.763638 5.389089 44 H 4.133568 2.332075 6.139422 3.359861 2.075980 45 H 3.537307 3.865446 6.737770 2.713017 2.044065 46 H 4.210336 4.653580 5.518559 2.610555 5.164440 47 H 3.469071 4.387682 6.610603 3.935658 5.954224 48 H 4.613158 3.478448 4.914703 3.343574 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460409 6.420460 0.000000 9 N 9.116832 11.207246 7.625279 0.000000 10 C 1.319937 1.359456 5.744927 9.896341 0.000000 11 C 2.203771 1.320711 5.643257 11.272379 2.087476 12 C 2.435966 3.601450 3.344777 9.964529 3.472920 13 C 3.302848 4.373171 2.957472 9.972354 4.272882 14 C 4.627969 5.867184 2.474983 10.038554 5.724094 15 C 5.746776 6.875615 3.182860 10.375932 6.758252 16 C 4.746865 6.430660 1.302565 8.885692 6.005724 17 C 6.066901 8.062184 2.305053 7.760439 7.385192 18 C 5.264117 7.371723 1.379583 6.862648 6.569620 19 C 8.192945 10.340529 6.483006 1.159674 9.058027 20 C 5.627520 7.855859 2.463290 5.387985 6.854564 21 C 6.510476 8.763951 3.726258 4.831167 7.699679 22 C 7.218829 9.473913 4.871044 3.508474 8.300518 23 C 7.146108 9.356952 5.080084 2.595373 8.131495 24 C 6.348317 8.508532 4.247555 3.510071 7.330877 25 C 5.538148 7.718920 2.868360 4.832886 6.652041 26 C 4.004156 4.280313 4.423045 11.315665 4.599585 27 C 4.347252 4.330490 5.191418 11.492856 4.675785 28 C 5.411822 4.865297 6.542583 12.808388 5.491949 29 C 6.105369 5.330964 7.211511 13.891256 6.172518 30 C 5.867029 5.286384 6.683485 13.754270 6.114765 31 C 4.884788 4.780503 5.352267 12.531462 5.377482 32 H 2.098956 2.151015 6.376288 9.609569 1.080719 33 H 3.231882 2.148044 6.120375 12.211249 3.147165 34 H 3.246998 4.988275 1.938001 8.134161 4.363469 35 H 5.105909 6.106397 3.316771 10.932314 6.143108 36 H 6.937399 8.959978 3.347605 7.717571 8.244905 37 H 6.873956 9.084591 4.065372 5.634829 8.089750 38 H 8.036562 10.276343 5.828174 3.489837 9.088388 39 H 6.612125 8.655748 4.887887 3.492755 7.471073 40 H 5.152355 7.215955 2.524633 5.646796 6.236265 41 H 4.136823 4.399831 4.942382 10.693278 4.476095 42 H 7.042134 6.038770 8.286359 14.894299 6.981633 43 H 6.665466 5.967911 7.441370 14.662558 6.889508 44 H 3.260245 3.972118 4.039218 10.879011 4.124443 45 H 2.515567 4.194344 2.734786 9.116707 3.750672 46 H 5.640306 6.899314 3.003176 9.652933 6.634620 47 H 6.653140 7.873717 3.486206 10.574185 7.728603 48 H 6.077397 6.861575 4.185592 11.333114 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761204 2.549913 1.563998 0.000000 15 C 5.837058 3.921436 2.559831 1.535488 0.000000 16 C 5.440855 2.967385 2.521409 1.506384 2.487597 17 C 7.217648 4.773400 4.810865 3.917145 4.684918 18 C 6.661509 4.353959 4.257712 3.669282 4.360468 19 C 10.318063 8.893414 8.893359 8.911166 9.277912 20 C 7.362438 5.317660 5.263309 4.931990 5.495741 21 C 8.331481 6.337361 6.493731 6.138071 6.787780 22 C 9.200964 7.409564 7.556354 7.334693 7.902981 23 C 9.203162 7.604126 7.591226 7.529403 7.943153 24 C 8.334738 6.780043 6.573031 6.590073 6.879386 25 C 7.371489 5.594216 5.324926 5.230492 5.568372 26 C 3.217752 2.512151 1.526222 2.538037 3.004370 27 C 3.596444 3.566524 2.532742 3.629381 3.683205 28 C 4.231145 4.701399 3.806289 4.779447 4.687022 29 C 4.541325 5.062995 4.350544 5.133886 5.128787 30 C 4.241776 4.382727 3.848985 4.427807 4.661916 31 C 3.585072 3.107793 2.563065 3.125051 3.627291 32 H 3.130872 4.459239 5.201465 6.632938 7.612548 33 H 1.080515 2.856855 3.532134 4.814538 5.835168 34 H 4.351469 2.648788 1.924641 2.495956 3.085106 35 H 4.879908 2.752049 2.166736 1.092269 2.154949 36 H 8.142253 5.731527 5.869896 4.953889 5.684892 37 H 8.570723 6.485525 6.781895 6.303519 7.067800 38 H 10.029284 8.262011 8.512836 8.264403 8.883795 39 H 8.587087 7.243791 6.918251 7.065654 7.216583 40 H 6.837610 5.128019 4.621407 4.608458 4.789203 41 H 3.895072 3.805296 2.724304 3.871267 3.833708 42 H 5.364950 6.107470 5.433378 6.185752 6.097077 43 H 4.901114 5.065825 4.698200 5.102200 5.375202 44 H 2.739458 1.090525 2.189892 2.811052 4.229418 45 H 3.310252 1.090397 2.180602 2.759725 4.196320 46 H 6.013989 4.218068 2.779558 2.168797 1.091947 47 H 6.795738 4.716551 3.511109 2.172221 1.092441 48 H 5.800286 4.242881 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735586 6.614200 5.702978 0.000000 20 C 3.596483 2.537591 1.474753 4.228312 0.000000 21 C 4.717084 3.035111 2.503618 3.719897 1.400049 22 C 5.973011 4.411853 3.775560 2.453672 2.420810 23 C 6.316787 5.203121 4.267288 1.435700 2.792613 24 C 5.538081 4.939008 3.764649 2.454370 2.420719 25 C 4.155348 3.756387 2.486704 3.720909 1.399619 26 C 3.866605 6.243163 5.750361 10.265578 6.752702 27 C 4.883015 7.242769 6.558773 10.508369 7.369649 28 C 6.138800 8.536365 7.912790 11.845050 8.751327 29 C 6.585607 8.990819 8.553176 12.888424 9.542913 30 C 5.873509 8.211973 7.955601 12.700145 9.081656 31 C 4.526810 6.845984 6.598001 11.456118 7.748364 32 H 6.799647 7.999901 7.096273 8.866423 7.171547 33 H 5.699183 7.612371 7.191522 11.226132 8.044355 34 H 2.462898 4.205588 3.185707 7.077227 3.780435 35 H 2.119923 4.266242 4.328776 9.791503 5.699084 36 H 3.490189 1.079737 2.208318 6.610867 2.939437 37 H 4.822913 2.753823 2.728975 4.585130 2.160759 38 H 6.860113 5.077919 4.649085 2.674427 3.403840 39 H 6.179640 5.875500 4.633400 2.675656 3.403791 40 H 3.777275 4.022338 2.685851 4.594618 2.150442 41 H 4.905380 7.146765 6.288538 9.751871 6.912496 42 H 7.650973 10.058725 9.631162 13.907524 10.615000 43 H 6.516482 8.769545 8.653842 13.590466 9.854893 44 H 3.359466 5.097887 4.953242 9.791474 6.061261 45 H 2.575760 3.926630 3.505856 8.032513 4.421620 46 H 2.771998 4.808300 4.204387 8.591994 5.104583 47 H 2.697885 4.501965 4.416676 9.466657 5.610895 48 H 3.440268 5.717018 5.413293 10.251249 6.539404 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045993 9.003600 7.910628 6.707489 27 C 8.683860 9.587457 9.346238 8.140951 7.064470 28 C 10.067079 10.970984 10.707345 9.482115 8.429795 29 C 10.820952 11.824523 11.687957 10.518361 9.384624 30 C 10.294399 11.398300 11.424168 10.348652 9.125601 31 C 8.937419 10.065562 10.151209 9.126052 7.870810 32 H 7.926426 8.358568 8.084656 7.338317 6.851622 33 H 9.043222 9.999674 10.059136 9.171689 8.125474 34 H 5.098516 5.984119 5.823885 4.714520 3.533808 35 H 6.793268 8.061609 8.386629 7.535243 6.162736 36 H 2.942358 4.261481 5.271869 5.280239 4.280308 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872391 3.407504 2.156281 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245475 9.034170 8.660969 7.402969 6.428267 42 H 11.899076 12.891570 12.727145 11.537990 10.426076 43 H 11.020423 12.176485 12.285882 11.256872 10.001136 44 H 6.998479 8.151122 8.472232 7.719713 6.495220 45 H 5.339959 6.428695 6.725866 6.025065 4.851143 46 H 6.463415 7.450205 7.320507 6.160250 4.928954 47 H 6.816545 7.973405 8.115821 7.142606 5.826658 48 H 7.844932 8.947025 8.939319 7.825662 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571969 5.508189 6.292233 7.062074 7.112975 33 H 3.039443 3.519027 3.894024 3.885973 3.446260 34 H 3.197159 3.608520 4.993062 5.876726 5.635442 35 H 2.757147 4.038901 4.997524 5.053979 4.097902 36 H 7.296658 8.317844 9.606331 10.030245 9.206819 37 H 8.305364 9.121403 10.489991 11.129282 10.478444 38 H 10.017180 10.603368 11.987677 12.810987 12.339049 39 H 8.138875 8.185036 9.473527 10.602753 10.574506 40 H 5.903054 6.145378 7.489162 8.493095 8.325127 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922259 4.980828 4.053177 45 H 3.461189 4.469658 5.690328 6.120459 5.429144 46 H 3.332309 3.678805 4.772522 5.478581 5.250839 47 H 4.011280 4.743901 5.668826 5.992897 5.429109 48 H 2.669407 3.205990 3.958339 4.274011 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987640 4.161772 0.000000 34 H 4.435530 4.999067 4.917491 0.000000 35 H 2.822262 7.126005 4.727872 3.497590 0.000000 36 H 7.843309 8.811906 8.542845 5.245352 5.211425 37 H 9.099600 8.383380 9.217217 5.628652 6.805507 38 H 10.991830 9.103688 10.832833 7.004678 8.928710 39 H 9.428022 7.388004 9.449277 5.000124 8.073207 40 H 7.128106 6.501675 7.550383 2.758967 5.623685 41 H 3.366856 5.163967 4.095516 3.167661 4.521609 42 H 3.386797 7.822881 4.648106 6.929938 6.061529 43 H 2.135387 7.906586 3.970798 6.557120 4.570433 44 H 2.817155 5.159667 2.705673 3.630507 2.567501 45 H 4.112117 4.598772 3.800787 2.535810 3.068472 46 H 4.260277 7.381402 6.168685 2.655965 3.061226 47 H 4.435389 8.581588 6.759701 3.899531 2.514257 48 H 3.079923 7.835949 5.637723 3.749932 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290726 4.956590 4.301983 0.000000 40 H 4.746267 4.297256 4.956165 2.472959 0.000000 41 H 8.222492 8.794606 10.072377 7.344515 5.464474 42 H 11.094235 12.212377 13.882485 11.581765 9.514910 43 H 9.715169 11.120598 13.085364 11.535271 9.242366 44 H 5.988228 7.000922 8.947558 8.244561 6.076725 45 H 4.832415 5.444006 7.240891 6.600370 4.560014 46 H 5.819317 6.901126 8.477552 6.381362 4.040936 47 H 5.394066 7.007708 8.907864 7.553438 5.155241 48 H 6.714879 8.126437 9.937840 8.087032 5.700781 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469894 5.977606 4.533249 0.000000 45 H 4.538869 7.175536 6.084897 1.772508 0.000000 46 H 3.518090 6.438947 6.085571 4.762009 4.407705 47 H 4.912421 6.912928 6.010023 4.911738 4.850900 48 H 3.563365 5.175713 4.578562 4.426066 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415238671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990702696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000206 -0.000028 0.000005 Rot= 1.000000 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2708 2642. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 0.000000138 0.000001164 0.000000713 2 9 0.000000499 0.000001506 0.000001006 3 9 -0.000000979 0.000000050 -0.000000444 4 8 -0.000000595 -0.000000495 0.000000441 5 7 0.000001593 -0.000000027 -0.000000071 6 7 0.000001134 -0.000001405 0.000000223 7 7 0.000001410 -0.000000987 -0.000000445 8 7 0.000000108 0.000000341 -0.000000377 9 7 -0.000000184 -0.000003051 -0.000001620 10 6 0.000001331 -0.000001125 0.000000095 11 6 0.000001297 -0.000000154 0.000000659 12 6 0.000000947 0.000000154 0.000000498 13 6 -0.000000383 0.000000422 -0.000000069 14 6 -0.000000585 0.000000779 0.000000627 15 6 -0.000001100 0.000001304 0.000000189 16 6 -0.000000014 0.000000996 0.000000413 17 6 0.000000123 0.000001120 0.000000556 18 6 -0.000000221 -0.000000271 0.000000180 19 6 0.000000137 -0.000002213 -0.000001576 20 6 -0.000000116 -0.000000482 -0.000000549 21 6 0.000000297 -0.000000692 -0.000000206 22 6 -0.000000127 -0.000001064 -0.000000769 23 6 -0.000000342 -0.000001869 -0.000000894 24 6 -0.000000432 -0.000001657 -0.000001398 25 6 -0.000000492 -0.000000752 -0.000000693 26 6 -0.000000203 0.000001081 0.000000313 27 6 -0.000000639 0.000000297 -0.000000014 28 6 -0.000000682 0.000000348 -0.000000080 29 6 -0.000000472 0.000001146 0.000000469 30 6 -0.000000273 0.000001430 0.000000952 31 6 -0.000000014 0.000000993 0.000000792 32 1 0.000001671 -0.000001875 -0.000000396 33 1 0.000001424 0.000000179 0.000000780 34 1 -0.000000089 -0.000000048 -0.000000535 35 1 -0.000000164 0.000001463 0.000000806 36 1 0.000000082 0.000000739 0.000000677 37 1 0.000000556 -0.000000395 0.000000086 38 1 0.000000476 -0.000001397 -0.000000544 39 1 -0.000000793 -0.000001976 -0.000001541 40 1 -0.000000752 -0.000000921 -0.000000893 41 1 -0.000000760 -0.000000164 -0.000000485 42 1 -0.000000615 0.000001153 0.000000326 43 1 0.000000079 0.000001817 0.000001054 44 1 0.000001167 0.000000742 0.000000791 45 1 0.000000863 0.000000016 0.000000488 46 1 -0.000001505 0.000000805 -0.000000180 47 1 -0.000001438 0.000001607 0.000000381 48 1 -0.000001363 0.000001372 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000000911 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 0.000000115 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= -2.60D-09 DEPred=-2.71D-09 R= 9.60D-01 Trust test= 9.60D-01 RLast= 5.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00038 0.00297 0.00496 0.00578 Eigenvalues --- 0.00759 0.00836 0.01048 0.01248 0.01468 Eigenvalues --- 0.01520 0.01583 0.01815 0.01875 0.01906 Eigenvalues --- 0.01950 0.01976 0.02033 0.02055 0.02152 Eigenvalues --- 0.02207 0.02216 0.02269 0.02289 0.02344 Eigenvalues --- 0.02422 0.02529 0.02767 0.02910 0.03034 Eigenvalues --- 0.03321 0.03471 0.03632 0.04335 0.04651 Eigenvalues --- 0.04760 0.05026 0.05241 0.05347 0.05468 Eigenvalues --- 0.05609 0.05739 0.06641 0.06725 0.07270 Eigenvalues --- 0.07511 0.08050 0.08260 0.09151 0.09240 Eigenvalues --- 0.10521 0.11394 0.12567 0.13242 0.13862 Eigenvalues --- 0.14389 0.14411 0.14775 0.15121 0.15249 Eigenvalues --- 0.15591 0.15746 0.15831 0.15950 0.16037 Eigenvalues --- 0.16326 0.17005 0.17519 0.18673 0.19626 Eigenvalues --- 0.19774 0.20449 0.20966 0.21304 0.21873 Eigenvalues --- 0.22336 0.22437 0.22626 0.23019 0.23484 Eigenvalues --- 0.24382 0.24723 0.24877 0.25459 0.25618 Eigenvalues --- 0.26959 0.27502 0.28376 0.29707 0.30323 Eigenvalues --- 0.30960 0.31908 0.32341 0.33128 0.33344 Eigenvalues --- 0.33474 0.34191 0.34449 0.34621 0.35018 Eigenvalues --- 0.35114 0.35361 0.35547 0.35597 0.35603 Eigenvalues --- 0.35883 0.35953 0.36176 0.36847 0.36918 Eigenvalues --- 0.37165 0.37771 0.38097 0.38963 0.39719 Eigenvalues --- 0.40916 0.41353 0.41862 0.43094 0.44204 Eigenvalues --- 0.44731 0.45338 0.45763 0.46808 0.47569 Eigenvalues --- 0.48101 0.48587 0.49870 0.50160 0.50765 Eigenvalues --- 0.51168 0.52491 0.52910 0.54710 0.57808 Eigenvalues --- 0.59507 0.67501 1.23956 Eigenvalue 1 is 4.72D-06 Eigenvector: D48 D57 D60 D59 D58 1 -0.22981 -0.22302 -0.21197 -0.21184 -0.21000 D54 D50 D62 D61 D56 1 -0.20997 -0.20486 -0.20079 -0.19895 -0.19879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-7.27512197D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10982 0.00864 0.24917 0.33054 0.30182 Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86267 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 -0.00001 0.00000 2.11097 A5 2.25742 0.00000 0.00000 0.00001 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00001 0.00001 1.90237 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 -0.00001 2.14495 A41 2.15355 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0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.422046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926215 6.673684 2 9 0 -2.014843 10.809353 2.836361 3 9 0 2.403551 9.481266 -0.007323 4 8 0 1.073329 8.394731 4.462030 5 7 0 1.118737 11.163829 5.087786 6 7 0 2.143244 10.900670 5.930131 7 7 0 2.713905 12.533216 4.472625 8 7 0 -0.509831 7.358282 6.485086 9 7 0 3.787376 4.284595 11.983390 10 6 0 3.070929 11.746356 5.522150 11 6 0 1.479647 12.132295 4.227382 12 6 0 -0.105583 10.394855 5.142197 13 6 0 -0.065290 9.168643 4.189074 14 6 0 -1.364270 8.316383 4.369068 15 6 0 -1.369606 7.100451 3.431413 16 6 0 -1.497261 7.857333 5.797626 17 6 0 -2.208356 7.236622 8.038627 18 6 0 -0.889749 7.008709 7.764426 19 6 0 2.997190 4.747597 11.271995 20 6 0 0.110849 6.432137 8.681630 21 6 0 -0.107478 6.402896 10.064241 22 6 0 0.833226 5.848461 10.917207 23 6 0 2.017873 5.319981 10.391912 24 6 0 2.251837 5.352225 9.013056 25 6 0 1.301847 5.905468 8.168721 26 6 0 0.057829 9.654021 2.747336 27 6 0 1.183263 9.331026 1.991451 28 6 0 1.306130 9.807539 0.696385 29 6 0 0.343017 10.607153 0.103585 30 6 0 -0.785405 10.935818 0.846439 31 6 0 -0.906459 10.458282 2.140034 32 1 0 4.037451 11.801981 6.002456 33 1 0 0.820441 12.508983 3.458573 34 1 0 0.916343 7.957452 5.317635 35 1 0 -2.220432 8.952041 4.132483 36 1 0 -2.756607 7.023038 8.943964 37 1 0 -1.010518 6.831408 10.484961 38 1 0 0.658947 5.831183 11.986862 39 1 0 3.171041 4.943588 8.609194 40 1 0 1.477138 5.927190 7.099643 41 1 0 1.959039 8.713514 2.423628 42 1 0 0.474304 10.962691 -0.911106 43 1 0 -1.570810 11.558099 0.434480 44 1 0 -0.944899 11.045762 4.894985 45 1 0 -0.214852 10.059244 6.173890 46 1 0 -0.487691 6.482565 3.612497 47 1 0 -2.263816 6.495538 3.598433 48 1 0 -1.362002 7.422321 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898218 0.000000 3 F 8.727368 5.419645 0.000000 4 O 4.651724 4.243819 4.788023 0.000000 5 N 5.467733 3.874776 5.517417 2.839284 0.000000 6 N 5.980961 5.183574 6.110304 3.095120 1.352188 7 N 7.656859 5.292459 5.429609 4.451816 2.190481 8 N 2.553374 5.242914 7.426050 2.770086 4.368852 9 N 9.349626 12.645408 13.141444 8.990558 10.099250 10 C 7.258078 5.827222 6.012579 4.043223 2.083043 11 C 6.608473 3.987051 5.080775 3.766900 1.344797 12 C 4.095309 3.022244 5.800685 2.419288 1.446803 13 C 4.035228 2.884877 4.878796 1.403530 2.488045 14 C 2.848382 2.997889 5.891198 2.440628 3.845754 15 C 3.718421 3.811348 5.632929 2.950468 5.044448 16 C 1.733993 4.213241 7.179896 2.946276 4.275539 17 C 1.718385 6.313907 9.541772 4.990262 5.932955 18 C 2.539955 6.324283 8.795422 4.084183 5.335114 19 C 8.192652 11.533659 12.246756 7.961059 9.107198 20 C 3.986519 7.605639 9.489550 4.752175 6.026645 21 C 4.705036 8.677393 10.826727 6.061888 6.995369 22 C 6.079275 9.900607 11.619318 6.943375 7.894099 23 C 6.761463 10.172627 11.207548 6.746092 7.943095 24 C 6.292602 9.280968 9.921654 5.599782 7.103970 25 C 4.975584 7.967596 8.991539 4.470817 6.097216 26 C 5.263413 2.374592 3.622209 2.357377 2.980395 27 C 6.428869 3.623148 2.346651 2.644332 3.598696 28 C 7.598827 4.075782 1.343871 4.028686 4.599896 29 C 7.840698 3.615032 2.350685 4.942085 5.074829 30 C 6.919822 2.342499 3.607502 4.794216 4.654757 31 C 5.595998 1.355227 4.064709 3.683676 3.645333 32 H 8.055218 6.902154 6.646261 4.771613 3.124540 33 H 6.773040 3.363736 4.866800 4.242399 2.133718 34 H 4.137110 4.783504 5.734891 0.973611 3.220969 35 H 2.847011 2.274160 6.228907 3.356792 4.117603 36 H 2.454660 7.224210 10.620529 6.052907 6.858174 37 H 4.432952 8.679505 11.347495 6.562172 7.241070 38 H 6.778575 10.754673 12.658088 7.960313 8.731882 39 H 7.115225 9.727599 9.768517 5.788761 7.436643 40 H 4.914420 7.362406 7.999916 3.634395 5.621246 41 H 6.572403 4.511611 2.587770 2.245259 3.715896 42 H 8.874971 4.501431 2.594886 5.985302 6.036759 43 H 7.357872 2.554764 4.505993 5.763638 5.389097 44 H 4.133561 2.332081 6.139413 3.359860 2.075983 45 H 3.537323 3.865454 6.737765 2.713020 2.044062 46 H 4.210344 4.653566 5.518567 2.610530 5.164428 47 H 3.469061 4.387680 6.610624 3.935640 5.954223 48 H 4.613147 3.478437 4.914729 3.343568 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460414 6.420469 0.000000 9 N 9.116884 11.207305 7.625279 0.000000 10 C 1.319937 1.359456 5.744936 9.896403 0.000000 11 C 2.203773 1.320711 5.643266 11.272429 2.087476 12 C 2.435962 3.601448 3.344779 9.964553 3.472917 13 C 3.302850 4.373178 2.957481 9.972378 4.272888 14 C 4.627970 5.867190 2.474986 10.038558 5.724099 15 C 5.746770 6.875618 3.182862 10.375925 6.758252 16 C 4.746866 6.430664 1.302563 8.885692 6.005727 17 C 6.066912 8.062192 2.305055 7.760439 7.385202 18 C 5.264129 7.371734 1.379583 6.862648 6.569633 19 C 8.192988 10.340578 6.483006 1.159675 9.058078 20 C 5.627536 7.855876 2.463289 5.387987 6.854583 21 C 6.510499 8.763972 3.726258 4.831171 7.699703 22 C 7.218857 9.473941 4.871043 3.508479 8.300549 23 C 7.146139 9.356986 5.080083 2.595374 8.131531 24 C 6.348344 8.508564 4.247553 3.510071 7.330910 25 C 5.538166 7.718943 2.868357 4.832886 6.652065 26 C 4.004157 4.280319 4.423057 11.315695 4.599591 27 C 4.347245 4.330486 5.191439 11.492898 4.675782 28 C 5.411820 4.865299 6.542602 12.808434 5.491953 29 C 6.105375 5.330980 7.211523 13.891296 6.172532 30 C 5.867038 5.286405 6.683490 13.754300 6.114782 31 C 4.884796 4.780520 5.352270 12.531486 5.377496 32 H 2.098955 2.151014 6.376297 9.609641 1.080718 33 H 3.231884 2.148045 6.120386 12.211296 3.147165 34 H 3.246994 4.988275 1.938019 8.134187 4.363469 35 H 5.105914 6.106406 3.316770 10.932316 6.143116 36 H 6.937417 8.959991 3.347607 7.717570 8.244921 37 H 6.873979 9.084610 4.065376 5.634832 8.089773 38 H 8.036593 10.276374 5.828173 3.489844 9.088422 39 H 6.612154 8.655786 4.887883 3.492755 7.471112 40 H 5.152375 7.215983 2.524629 5.646796 6.236293 41 H 4.136804 4.399811 4.942410 10.693324 4.476078 42 H 7.042139 6.038785 8.286371 14.894342 6.981646 43 H 6.665477 5.967935 7.441369 14.662583 6.889527 44 H 3.260246 3.972123 4.039210 10.879030 4.124445 45 H 2.515558 4.194337 2.734785 9.116725 3.750662 46 H 5.640292 6.899306 3.003188 9.652933 6.634610 47 H 6.653133 7.873720 3.486195 10.574152 7.728602 48 H 6.077400 6.861586 4.185598 11.333116 6.940693 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761210 2.549915 1.563999 0.000000 15 C 5.837059 3.921433 2.559826 1.535485 0.000000 16 C 5.440859 2.967385 2.521411 1.506383 2.487595 17 C 7.217656 4.773405 4.810873 3.917145 4.684919 18 C 6.661520 4.353963 4.257722 3.669283 4.360468 19 C 10.318105 8.893433 8.893380 8.911171 9.277907 20 C 7.362454 5.317665 5.263321 4.931992 5.495741 21 C 8.331501 6.337370 6.493746 6.138074 6.787780 22 C 9.200989 7.409575 7.556369 7.334695 7.902978 23 C 9.203192 7.604138 7.591243 7.529406 7.943150 24 C 8.334765 6.780051 6.573045 6.590074 6.879381 25 C 7.371509 5.594220 5.324938 5.230492 5.568369 26 C 3.217755 2.512150 1.526224 2.538042 3.004372 27 C 3.596434 3.566518 2.532745 3.629392 3.683218 28 C 4.231139 4.701396 3.806292 4.779455 4.687032 29 C 4.541331 5.062995 4.350545 5.133887 5.128788 30 C 4.241791 4.382731 3.848984 4.427803 4.661912 31 C 3.585086 3.107798 2.563064 3.125047 3.627284 32 H 3.130872 4.459235 5.201472 6.632943 7.612550 33 H 1.080515 2.856859 3.532141 4.814546 5.835174 34 H 4.351468 2.648781 1.924639 2.495957 3.085101 35 H 4.879918 2.752057 2.166738 1.092267 2.154946 36 H 8.142266 5.731537 5.869905 4.953889 5.684891 37 H 8.570742 6.485537 6.781912 6.303526 7.067805 38 H 10.029311 8.262024 8.512852 8.264406 8.883792 39 H 8.587118 7.243800 6.918265 7.065653 7.216575 40 H 6.837633 5.128024 4.621419 4.608457 4.789197 41 H 3.895049 3.805284 2.724307 3.871283 3.833729 42 H 5.364955 6.107470 5.433379 6.185753 6.097079 43 H 4.901132 5.065829 4.698198 5.102192 5.375194 44 H 2.739465 1.090525 2.189886 2.811045 4.229409 45 H 3.310251 1.090397 2.180604 2.759730 4.196319 46 H 6.013980 4.218057 2.779546 2.168797 1.091948 47 H 6.795742 4.716551 3.511105 2.172219 1.092440 48 H 5.800294 4.242882 2.824218 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431671 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614199 5.702978 0.000000 20 C 3.596481 2.537589 1.474752 4.228314 0.000000 21 C 4.717085 3.035111 2.503619 3.719899 1.400049 22 C 5.973010 4.411851 3.775559 2.453675 2.420808 23 C 6.316786 5.203121 4.267288 1.435699 2.792615 24 C 5.538076 4.939006 3.764648 2.454370 2.420719 25 C 4.155343 3.756384 2.486702 3.720909 1.399619 26 C 3.866608 6.243170 5.750372 10.265606 6.752717 27 C 4.883026 7.242786 6.558794 10.508409 7.369675 28 C 6.138808 8.536378 7.912809 11.845093 8.751353 29 C 6.585608 8.990822 8.553186 12.888461 9.542930 30 C 5.873505 8.211967 7.955603 12.700170 9.081664 31 C 4.526805 6.845979 6.598002 11.456139 7.748370 32 H 6.799650 7.999912 7.096288 8.866483 7.171569 33 H 5.699189 7.612377 7.191532 11.226171 8.044370 34 H 2.462904 4.205608 3.185729 7.077252 3.780458 35 H 2.119920 4.266236 4.328772 9.791505 5.699081 36 H 3.490193 1.079737 2.208320 6.610866 2.939436 37 H 4.822920 2.753827 2.728980 4.585130 2.160760 38 H 6.860114 5.077917 4.649084 2.674430 3.403838 39 H 6.179633 5.875497 4.633397 2.675658 3.403792 40 H 3.777267 4.022334 2.685847 4.594619 2.150442 41 H 4.905396 7.146790 6.288567 9.751915 6.912530 42 H 7.650974 10.058727 9.631172 13.907563 10.615018 43 H 6.516472 8.769531 8.653838 13.590486 9.854894 44 H 3.359456 5.097877 4.953235 9.791487 6.061255 45 H 2.575764 3.926639 3.505860 8.032526 4.421622 46 H 2.772004 4.808318 4.204402 8.591997 5.104596 47 H 2.697877 4.501956 4.416662 9.466628 5.610877 48 H 3.440265 5.717016 5.413294 10.251253 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407735 1.399505 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008386 9.046012 9.003623 7.910649 6.707507 27 C 8.683887 9.587487 9.346272 8.140985 7.064501 28 C 10.067106 10.971014 10.707381 9.482152 8.429827 29 C 10.820970 11.824545 11.687985 10.518390 9.384647 30 C 10.294408 11.398313 11.424187 10.348670 9.125615 31 C 8.937426 10.065571 10.151224 9.126066 7.870819 32 H 7.926453 8.358603 8.084698 7.338357 6.851649 33 H 9.043240 9.999697 10.059164 9.171715 8.125494 34 H 5.098541 5.984142 5.823908 4.714540 3.533828 35 H 6.793267 8.061607 8.386628 7.535241 6.162732 36 H 2.942360 4.261481 5.271870 5.280237 4.280306 37 H 1.084486 2.133638 3.385885 3.872654 3.401377 38 H 2.147261 1.083897 2.156819 3.407377 3.872601 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245509 9.034205 8.661009 7.403009 6.428305 42 H 11.899095 12.891593 12.727176 11.538021 10.426101 43 H 11.020425 12.176490 12.285895 11.256885 10.001144 44 H 6.998478 8.151124 8.472236 7.719715 6.495217 45 H 5.339966 6.428702 6.725874 6.025067 4.851142 46 H 6.463429 7.450215 7.320514 6.160253 4.928961 47 H 6.816528 7.973383 8.115797 7.142578 5.826634 48 H 7.844936 8.947028 8.939324 7.825666 6.543519 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381186 1.390392 0.000000 31 C 1.394813 2.379016 2.720871 2.393841 1.384226 32 H 5.571978 5.508191 6.292242 7.062092 7.112994 33 H 3.039448 3.519019 3.894018 3.885980 3.446278 34 H 3.197160 3.608525 4.993067 5.876728 5.635442 35 H 2.757151 4.038909 4.997529 5.053977 4.097897 36 H 7.296665 8.317861 9.606344 10.030247 9.206812 37 H 8.305381 9.121430 10.490017 11.129298 10.478453 38 H 10.017199 10.603397 11.987707 12.811009 12.339062 39 H 8.138897 8.185072 9.473567 10.602786 10.574528 40 H 5.903074 6.145412 7.489197 8.493121 8.325143 41 H 2.145679 1.081632 2.146288 3.402940 3.867575 42 H 3.907719 3.404378 2.147169 1.083163 2.162534 43 H 3.409880 3.868970 3.377845 2.162527 1.083423 44 H 2.748601 3.987468 4.922253 4.980826 4.053178 45 H 3.461190 4.469655 5.690326 6.120459 5.429148 46 H 3.332301 3.678805 4.772521 5.478573 5.250826 47 H 4.011285 4.743915 5.668840 5.992905 5.429111 48 H 2.669414 3.206011 3.958358 4.274017 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416080 0.000000 33 H 2.987658 4.161772 0.000000 34 H 4.435528 4.999070 4.917493 0.000000 35 H 2.822258 7.126012 4.727884 3.497592 0.000000 36 H 7.843304 8.811923 8.542855 5.245374 5.211419 37 H 9.099608 8.383403 9.217234 5.628679 6.805509 38 H 10.991840 9.103726 10.832857 7.004702 8.928709 39 H 9.428037 7.388051 9.449308 5.000140 8.073203 40 H 7.128117 6.501707 7.550407 2.758987 5.623681 41 H 3.366856 5.163955 4.095498 3.167668 4.521621 42 H 3.386796 7.822900 4.648110 6.929941 6.061527 43 H 2.135386 7.906607 3.970818 6.557118 4.570424 44 H 2.817156 5.159668 2.705683 3.630498 2.567501 45 H 4.112122 4.598761 3.800789 2.535803 3.068483 46 H 4.260263 7.381395 6.168680 2.655956 3.061224 47 H 4.435390 8.581586 6.759712 3.899520 2.514259 48 H 3.079918 7.835962 5.637734 3.749933 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336712 0.000000 38 H 4.727129 2.458306 0.000000 39 H 6.290722 4.956591 4.301985 0.000000 40 H 4.746262 4.297258 4.956164 2.472959 0.000000 41 H 8.222518 8.794640 10.072413 7.344557 5.464517 42 H 11.094236 12.212393 13.882508 11.581801 9.514938 43 H 9.715154 11.120598 13.085370 11.535287 9.242376 44 H 5.988224 7.000923 8.947562 8.244564 6.076723 45 H 4.832429 5.444019 7.240902 6.600371 4.560013 46 H 5.819333 6.901145 8.477562 6.381359 4.040938 47 H 5.394053 7.007699 8.907842 7.553406 5.155214 48 H 6.714874 8.126443 9.937842 8.087035 5.700785 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519446 0.000000 44 H 4.469882 5.977603 4.533251 0.000000 45 H 4.538860 7.175536 6.084901 1.772508 0.000000 46 H 3.518100 6.438940 6.085555 4.761994 4.407699 47 H 4.912442 6.912937 6.010023 4.911734 4.850900 48 H 3.563396 5.175720 4.578554 4.426059 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321919 0.0729798 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5397851359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4973315941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000011 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2406 73. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000366 0.000002104 0.000000561 2 9 0.000000585 0.000001345 0.000001006 3 9 -0.000000682 -0.000000271 -0.000000652 4 8 -0.000000824 0.000000718 -0.000000047 5 7 0.000002028 -0.000000568 -0.000000228 6 7 0.000000410 -0.000000647 0.000000353 7 7 0.000001655 -0.000000400 -0.000000942 8 7 0.000001427 0.000000188 -0.000000418 9 7 -0.000001475 -0.000002050 -0.000002586 10 6 0.000001959 -0.000001317 -0.000000064 11 6 0.000000751 0.000000011 0.000001008 12 6 -0.000001126 -0.000000239 0.000000085 13 6 0.000000602 0.000000071 -0.000000150 14 6 0.000001263 0.000001217 0.000000518 15 6 -0.000000549 0.000000008 -0.000000563 16 6 -0.000001972 0.000000854 0.000001571 17 6 0.000000857 0.000000027 -0.000000627 18 6 -0.000000874 0.000000616 0.000000580 19 6 0.000001465 -0.000002839 -0.000000808 20 6 0.000000416 -0.000001071 -0.000000697 21 6 0.000000236 -0.000000208 -0.000000646 22 6 0.000002073 -0.000002225 -0.000000446 23 6 -0.000002176 -0.000001549 -0.000000657 24 6 -0.000000314 -0.000001634 -0.000001086 25 6 -0.000000694 -0.000001340 -0.000000704 26 6 -0.000000055 0.000000040 0.000000927 27 6 -0.000000753 0.000000213 0.000000423 28 6 -0.000001168 0.000000590 0.000000415 29 6 0.000000660 0.000001003 0.000000141 30 6 -0.000001083 0.000001894 0.000001384 31 6 -0.000000481 0.000001622 0.000000753 32 1 0.000002014 -0.000002015 -0.000000430 33 1 0.000001792 -0.000000183 0.000001064 34 1 -0.000000055 -0.000000728 0.000000331 35 1 -0.000000923 0.000002262 0.000000617 36 1 0.000000277 0.000001018 0.000000658 37 1 0.000000179 -0.000000233 -0.000000131 38 1 0.000000589 -0.000001380 -0.000000525 39 1 -0.000000801 -0.000001886 -0.000001436 40 1 -0.000000581 -0.000000541 -0.000000729 41 1 -0.000001139 -0.000000139 -0.000000824 42 1 -0.000000654 0.000001158 0.000000189 43 1 0.000000156 0.000001728 0.000000892 44 1 0.000001921 0.000001033 0.000001204 45 1 0.000000671 -0.000000247 0.000000374 46 1 -0.000002035 0.000001167 -0.000000120 47 1 -0.000001841 0.000001414 0.000000343 48 1 -0.000001360 0.000001408 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 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 0.000001970 RMS 0.000000401 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= 7.64D-11 DEPred=-1.42D-11 R=-5.37D+00 Trust test=-5.37D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00003 0.00186 0.00367 0.00472 0.00658 Eigenvalues --- 0.00789 0.00889 0.01019 0.01161 0.01437 Eigenvalues --- 0.01622 0.01668 0.01779 0.01859 0.01915 Eigenvalues --- 0.01931 0.02014 0.02097 0.02118 0.02149 Eigenvalues --- 0.02203 0.02222 0.02242 0.02321 0.02349 Eigenvalues --- 0.02387 0.02535 0.02628 0.02785 0.02987 Eigenvalues --- 0.03305 0.03419 0.03695 0.04086 0.04660 Eigenvalues --- 0.04816 0.05043 0.05120 0.05323 0.05466 Eigenvalues --- 0.05588 0.05665 0.06334 0.06687 0.06852 Eigenvalues --- 0.07047 0.07608 0.07746 0.09365 0.09736 Eigenvalues --- 0.11487 0.12295 0.13141 0.13833 0.14141 Eigenvalues --- 0.14441 0.14524 0.14933 0.15171 0.15379 Eigenvalues --- 0.15604 0.15819 0.15889 0.15996 0.16054 Eigenvalues --- 0.16374 0.17003 0.17414 0.19383 0.19720 Eigenvalues --- 0.20268 0.20939 0.21034 0.21274 0.21443 Eigenvalues --- 0.21809 0.22474 0.22965 0.23195 0.23724 Eigenvalues --- 0.23909 0.24669 0.24879 0.24949 0.25565 Eigenvalues --- 0.26786 0.28004 0.28207 0.29437 0.30292 Eigenvalues --- 0.30497 0.31362 0.32093 0.32983 0.33325 Eigenvalues --- 0.33597 0.34383 0.34470 0.34630 0.35033 Eigenvalues --- 0.35237 0.35423 0.35464 0.35594 0.35610 Eigenvalues --- 0.35701 0.35925 0.36033 0.36460 0.36596 Eigenvalues --- 0.36810 0.37413 0.38093 0.38268 0.38709 Eigenvalues --- 0.39557 0.41642 0.41920 0.43339 0.43508 Eigenvalues --- 0.44451 0.45496 0.45981 0.46576 0.47152 Eigenvalues --- 0.47713 0.47936 0.49295 0.50634 0.50706 Eigenvalues --- 0.50964 0.51735 0.52918 0.53826 0.57415 Eigenvalues --- 0.59292 0.65528 1.26408 Eigenvalue 1 is 2.65D-05 Eigenvector: D62 D59 D60 D61 D56 1 0.29444 0.27859 0.27839 0.27138 0.26285 D57 D58 D54 D55 D42 1 0.26254 0.25553 0.24680 0.23979 0.15411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-7.80632538D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01739 0.20081 0.00822 0.49339 0.28018 Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.199178D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992085 7.926234 6.673685 2 9 0 -2.014835 10.809372 2.836363 3 9 0 2.403536 9.481217 -0.007328 4 8 0 1.073330 8.394749 4.462043 5 7 0 1.118728 11.163832 5.087803 6 7 0 2.143233 10.900676 5.930151 7 7 0 2.713900 12.533216 4.472638 8 7 0 -0.509830 7.358281 6.485080 9 7 0 3.787387 4.284620 11.983386 10 6 0 3.070921 11.746357 5.522167 11 6 0 1.479640 12.132297 4.227398 12 6 0 -0.105596 10.394861 5.142204 13 6 0 -0.065292 9.168650 4.189077 14 6 0 -1.364268 8.316387 4.369065 15 6 0 -1.369597 7.100452 3.431413 16 6 0 -1.497262 7.857339 5.797623 17 6 0 -2.208354 7.236629 8.038624 18 6 0 -0.889749 7.008708 7.764421 19 6 0 2.997200 4.747606 11.271984 20 6 0 0.110849 6.432131 8.681621 21 6 0 -0.107474 6.402894 10.064234 22 6 0 0.833231 5.848457 10.917199 23 6 0 2.017873 5.319976 10.391901 24 6 0 2.251838 5.352220 9.013045 25 6 0 1.301847 5.905462 8.168710 26 6 0 0.057831 9.654027 2.747340 27 6 0 1.183255 9.331012 1.991452 28 6 0 1.306124 9.807514 0.696382 29 6 0 0.343022 10.607141 0.103583 30 6 0 -0.785396 10.935823 0.846439 31 6 0 -0.906452 10.458293 2.140035 32 1 0 4.037445 11.801977 6.002469 33 1 0 0.820435 12.508981 3.458587 34 1 0 0.916340 7.957458 5.317643 35 1 0 -2.220432 8.952046 4.132476 36 1 0 -2.756604 7.023053 8.943964 37 1 0 -1.010517 6.831404 10.484951 38 1 0 0.658954 5.831178 11.986853 39 1 0 3.171044 4.943587 8.609184 40 1 0 1.477142 5.927193 7.099633 41 1 0 1.959021 8.713484 2.423625 42 1 0 0.474308 10.962668 -0.911113 43 1 0 -1.570796 11.558106 0.434473 44 1 0 -0.944906 11.045775 4.894990 45 1 0 -0.214873 10.059242 6.173895 46 1 0 -0.487695 6.482556 3.612521 47 1 0 -2.263820 6.495552 3.598414 48 1 0 -1.361964 7.422318 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727350 5.419647 0.000000 4 O 4.651717 4.243819 4.788021 0.000000 5 N 5.467709 3.874769 5.517452 2.839270 0.000000 6 N 5.980940 5.183569 6.110342 3.095110 1.352188 7 N 7.656837 5.292444 5.429652 4.451796 2.190482 8 N 2.553376 5.242919 7.426030 2.770079 4.368844 9 N 9.349626 12.645402 13.141419 8.990543 10.099226 10 C 7.258056 5.827212 6.012618 4.043205 2.083043 11 C 6.608450 3.987037 5.080819 3.766884 1.344797 12 C 4.095287 3.022237 5.800704 2.419284 1.446805 13 C 4.035219 2.884877 4.878793 1.403530 2.488043 14 C 2.848383 2.997897 5.891179 2.440629 3.845750 15 C 3.718429 3.811365 5.632896 2.950475 5.044447 16 C 1.733991 4.213246 7.179879 2.946274 4.275528 17 C 1.718385 6.313911 9.541753 4.990253 5.932937 18 C 2.539955 6.324288 8.795403 4.084176 5.335103 19 C 8.192652 11.533655 12.246730 7.961044 9.107179 20 C 3.986521 7.605644 9.489530 4.752165 6.026636 21 C 4.705036 8.677395 10.826708 6.061874 6.995353 22 C 6.079276 9.900609 11.619298 6.943362 7.894085 23 C 6.761463 10.172628 11.207526 6.746081 7.943084 24 C 6.292605 9.280970 9.921631 5.599775 7.103964 25 C 4.975588 7.967600 8.991515 4.470811 6.097211 26 C 5.263406 2.374592 3.622208 2.357377 2.980399 27 C 6.428854 3.623147 2.346651 2.644332 3.598719 28 C 7.598814 4.075782 1.343872 4.028685 4.599922 29 C 7.840692 3.615034 2.350686 4.942085 5.074847 30 C 6.919820 2.342500 3.607504 4.794217 4.654766 31 C 5.595996 1.355226 4.064711 3.683677 3.645336 32 H 8.055197 6.902143 6.646295 4.771592 3.124540 33 H 6.773015 3.363716 4.866839 4.242380 2.133717 34 H 4.137102 4.783508 5.734885 0.973612 3.220965 35 H 2.847013 2.274168 6.228891 3.356793 4.117600 36 H 2.454659 7.224211 10.620511 6.052897 6.858150 37 H 4.432946 8.679504 11.347475 6.562155 7.241051 38 H 6.778576 10.754675 12.658070 7.960299 8.731866 39 H 7.115229 9.727602 9.768492 5.788756 7.436637 40 H 4.914426 7.362407 7.999887 3.634388 5.621237 41 H 6.572383 4.511610 2.587767 2.245259 3.715930 42 H 8.874963 4.501434 2.594888 5.985302 6.036781 43 H 7.357875 2.554769 4.505993 5.763640 5.389106 44 H 4.133550 2.332077 6.139432 3.359860 2.075981 45 H 3.537290 3.865446 6.737781 2.713013 2.044066 46 H 4.210332 4.653591 5.518560 2.610550 5.164435 47 H 3.469080 4.387683 6.610582 3.935655 5.954221 48 H 4.613164 3.478463 4.914672 3.343556 5.238659 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460409 6.420460 0.000000 9 N 9.116858 11.207276 7.625276 0.000000 10 C 1.319937 1.359456 5.744927 9.896373 0.000000 11 C 2.203773 1.320710 5.643257 11.272404 2.087475 12 C 2.435968 3.601449 3.344778 9.964544 3.472920 13 C 3.302853 4.373170 2.957479 9.972369 4.272884 14 C 4.627970 5.867182 2.474985 10.038555 5.724093 15 C 5.746771 6.875611 3.182854 10.375917 6.758246 16 C 4.746859 6.430653 1.302566 8.885691 6.005717 17 C 6.066895 8.062175 2.305056 7.760439 7.385185 18 C 5.264119 7.371723 1.379585 6.862647 6.569622 19 C 8.192967 10.340555 6.483004 1.159674 9.058055 20 C 5.627528 7.855867 2.463288 5.387985 6.854573 21 C 6.510481 8.763957 3.726258 4.831167 7.699686 22 C 7.218842 9.473926 4.871043 3.508473 8.300534 23 C 7.146128 9.356974 5.080081 2.595374 8.131519 24 C 6.348339 8.508555 4.247552 3.510072 7.330902 25 C 5.538163 7.718935 2.868357 4.832886 6.652058 26 C 4.004164 4.280314 4.423052 11.315682 4.599590 27 C 4.347270 4.330504 5.191425 11.492881 4.675802 28 C 5.411847 4.865325 6.542588 12.808415 5.491977 29 C 6.105393 5.330992 7.211515 13.891279 6.172544 30 C 5.867046 5.286403 6.683488 13.754288 6.114784 31 C 4.884799 4.780511 5.352270 12.531477 5.377492 32 H 2.098955 2.151014 6.376288 9.609607 1.080718 33 H 3.231883 2.148045 6.120373 12.211270 3.147165 34 H 3.246993 4.988267 1.938010 8.134174 4.363462 35 H 5.105915 6.106399 3.316774 10.932316 6.143112 36 H 6.937394 8.959970 3.347608 7.717573 8.244898 37 H 6.873959 9.084594 4.065373 5.634829 8.089755 38 H 8.036575 10.276358 5.828174 3.489835 9.088405 39 H 6.612150 8.655776 4.887883 3.492757 7.471103 40 H 5.152368 7.215969 2.524628 5.646797 6.236281 41 H 4.136843 4.399846 4.942390 10.693306 4.476114 42 H 7.042162 6.038805 8.286362 14.894325 6.981666 43 H 6.665486 5.967934 7.441372 14.662575 6.889529 44 H 3.260247 3.972117 4.039219 10.879024 4.124443 45 H 2.515569 4.194345 2.734781 9.116718 3.750673 46 H 5.640300 6.899311 3.003161 9.652908 6.634614 47 H 6.653137 7.873712 3.486205 10.574171 7.728599 48 H 6.077389 6.861566 4.185586 11.333094 6.940673 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342377 1.553598 0.000000 14 C 4.761203 2.549912 1.563997 0.000000 15 C 5.837056 3.921433 2.559827 1.535486 0.000000 16 C 5.440847 2.967377 2.521408 1.506384 2.487595 17 C 7.217639 4.773392 4.810867 3.917145 4.684918 18 C 6.661509 4.353958 4.257719 3.669283 4.360462 19 C 10.318083 8.893427 8.893372 8.911167 9.277896 20 C 7.362444 5.317664 5.263318 4.931991 5.495732 21 C 8.331485 6.337364 6.493740 6.138072 6.787773 22 C 9.200974 7.409572 7.556365 7.334694 7.902970 23 C 9.203180 7.604137 7.591239 7.529403 7.943139 24 C 8.334756 6.780054 6.573044 6.590073 6.879370 25 C 7.371501 5.594224 5.324937 5.230491 5.568358 26 C 3.217754 2.512154 1.526222 2.538038 3.004372 27 C 3.596457 3.566531 2.532742 3.629377 3.683197 28 C 4.231170 4.701410 3.806290 4.779440 4.687010 29 C 4.541350 5.063005 4.350544 5.133880 5.128780 30 C 4.241795 4.382735 3.848984 4.427802 4.661915 31 C 3.585082 3.107798 2.563064 3.125049 3.627293 32 H 3.130871 4.459239 5.201466 6.632936 7.612541 33 H 1.080515 2.856852 3.532129 4.814534 5.835166 34 H 4.351462 2.648785 1.924643 2.495957 3.085099 35 H 4.879912 2.752053 2.166737 1.092270 2.154950 36 H 8.142243 5.731519 5.869898 4.953889 5.684892 37 H 8.570724 6.485527 6.781903 6.303521 7.067795 38 H 10.029296 8.262019 8.512847 8.264405 8.883785 39 H 8.587110 7.243805 6.918264 7.065652 7.216565 40 H 6.837621 5.128025 4.621416 4.608455 4.789186 41 H 3.895085 3.805304 2.724305 3.871262 3.833694 42 H 5.364981 6.107482 5.433378 6.185745 6.097067 43 H 4.901136 5.065834 4.698200 5.102196 5.375203 44 H 2.739458 1.090525 2.189893 2.811054 4.229421 45 H 3.310254 1.090398 2.180603 2.759721 4.196312 46 H 6.013989 4.218063 2.779558 2.168795 1.091947 47 H 6.795735 4.716549 3.511106 2.172220 1.092441 48 H 5.800282 4.242877 2.824209 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717084 3.035112 2.503618 3.719898 1.400049 22 C 5.973011 4.411853 3.775559 2.453672 2.420809 23 C 6.316785 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939008 3.764650 2.454369 2.420719 25 C 4.155345 3.756387 2.486704 3.720908 1.399619 26 C 3.866604 6.243164 5.750367 10.265594 6.752712 27 C 4.883013 7.242772 6.558781 10.508391 7.369662 28 C 6.138796 8.536365 7.912797 11.845073 8.751339 29 C 6.585602 8.990815 8.553180 12.888444 9.542922 30 C 5.873504 8.211966 7.955602 12.700160 9.081662 31 C 4.526805 6.845978 6.598002 11.456131 7.748369 32 H 6.799641 7.999896 7.096277 8.866456 7.171558 33 H 5.699174 7.612358 7.191519 11.226149 8.044358 34 H 2.462901 4.205597 3.185720 7.077239 3.780448 35 H 2.119923 4.266239 4.328776 9.791505 5.699084 36 H 3.490191 1.079737 2.208319 6.610870 2.939439 37 H 4.822915 2.753822 2.728975 4.585131 2.160759 38 H 6.860114 5.077919 4.649085 2.674427 3.403839 39 H 6.179636 5.875500 4.633399 2.675656 3.403792 40 H 3.777271 4.022339 2.685850 4.594618 2.150443 41 H 4.905379 7.146771 6.288550 9.751896 6.912512 42 H 7.650967 10.058720 9.631165 13.907546 10.615009 43 H 6.516476 8.769536 8.653842 13.590480 9.854897 44 H 3.359460 5.097876 4.953240 9.791485 6.061263 45 H 2.575748 3.926618 3.505851 8.032522 4.421620 46 H 2.771989 4.808293 4.204373 8.591968 5.104564 47 H 2.697887 4.501971 4.416675 9.466643 5.610889 48 H 3.440266 5.717020 5.413287 10.251229 6.539393 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425798 1.398936 0.000000 25 C 2.413842 2.788734 2.407917 1.386168 0.000000 26 C 8.008378 9.046005 9.003615 7.910643 6.707501 27 C 8.683873 9.587474 9.346258 8.140972 7.064487 28 C 10.067092 10.971001 10.707366 9.482136 8.429811 29 C 10.820961 11.824537 11.687974 10.518379 9.384637 30 C 10.294405 11.398309 11.424181 10.348666 9.125611 31 C 8.937424 10.065569 10.151220 9.126064 7.870818 32 H 7.926436 8.358586 8.084685 7.338347 6.851641 33 H 9.043223 9.999682 10.059150 9.171704 8.125484 34 H 5.098528 5.984130 5.823898 4.714533 3.533821 35 H 6.793269 8.061611 8.386630 7.535244 6.162735 36 H 2.942362 4.261484 5.271872 5.280241 4.280310 37 H 1.084486 2.133642 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142871 1.083571 41 H 8.245491 9.034190 8.660993 7.402993 6.428287 42 H 11.899086 12.891584 12.727164 11.538009 10.426090 43 H 11.020427 12.176492 12.285894 11.256885 10.001144 44 H 6.998480 8.151128 8.472241 7.719723 6.495226 45 H 5.339958 6.428699 6.725874 6.025073 4.851146 46 H 6.463397 7.450183 7.320482 6.160224 4.928931 47 H 6.816541 7.973397 8.115808 7.142591 5.826646 48 H 7.844924 8.947013 8.939301 7.825642 6.543497 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428692 1.385055 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393843 1.384226 32 H 5.571973 5.508205 6.292261 7.062100 7.112993 33 H 3.039441 3.519035 3.894045 3.885996 3.446278 34 H 3.197162 3.608523 4.993064 5.876728 5.635444 35 H 2.757147 4.038896 4.997516 5.053971 4.097895 36 H 7.296658 8.317847 9.606331 10.030240 9.206810 37 H 8.305371 9.121414 10.490002 11.129289 10.478447 38 H 10.017192 10.603385 11.987694 12.811001 12.339059 39 H 8.138892 8.185058 9.473550 10.602773 10.574522 40 H 5.903066 6.145393 7.489176 8.493106 8.325136 41 H 2.145678 1.081631 2.146286 3.402937 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748608 3.987482 4.922269 4.980838 4.053184 45 H 3.461191 4.469665 5.690337 6.120468 5.429151 46 H 3.332321 3.678810 4.772526 5.478590 5.250850 47 H 4.011278 4.743889 5.668808 5.992882 5.429099 48 H 2.669403 3.205967 3.958315 4.273998 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416074 0.000000 33 H 2.987647 4.161772 0.000000 34 H 4.435531 4.999060 4.917484 0.000000 35 H 2.822258 7.126008 4.727873 3.497594 0.000000 36 H 7.843301 8.811901 8.542831 5.245363 5.211421 37 H 9.099603 8.383386 9.217215 5.628663 6.805509 38 H 10.991838 9.103708 10.832842 7.004690 8.928713 39 H 9.428035 7.388040 9.449296 5.000135 8.073206 40 H 7.128113 6.501692 7.550391 2.758979 5.623683 41 H 3.366856 5.163987 4.095524 3.167665 4.521605 42 H 3.386798 7.822915 4.648135 6.929941 6.061519 43 H 2.135388 7.906606 3.970820 6.557123 4.570427 44 H 2.817160 5.159667 2.705670 3.630506 2.567508 45 H 4.112121 4.598773 3.800787 2.535805 3.068475 46 H 4.260289 7.381395 6.168687 2.655954 3.061227 47 H 4.435384 8.581583 6.759697 3.899531 2.514253 48 H 3.079927 7.835937 5.637721 3.749917 2.474153 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727132 2.458311 0.000000 39 H 6.290729 4.956592 4.301983 0.000000 40 H 4.746269 4.297257 4.956165 2.472959 0.000000 41 H 8.222499 8.794621 10.072398 7.344540 5.464492 42 H 11.094228 12.212384 13.882500 11.581786 9.514922 43 H 9.715157 11.120599 13.085372 11.535285 9.242373 44 H 5.988216 7.000921 8.947565 8.244573 6.076730 45 H 4.832403 5.444006 7.240897 6.600378 4.560015 46 H 5.819310 6.901110 8.477531 6.381335 4.040911 47 H 5.394071 7.007707 8.907857 7.553420 5.155227 48 H 6.714881 8.126432 9.937829 8.087008 5.700760 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469901 5.977617 4.533259 0.000000 45 H 4.538877 7.175547 6.084906 1.772510 0.000000 46 H 3.518087 6.438954 6.085582 4.762010 4.407692 47 H 4.912407 6.912909 6.010013 4.911739 4.850894 48 H 3.563333 5.175697 4.578566 4.426071 4.754450 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407282237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982746607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000017 0.000000 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2899 1496. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000252 0.000001355 0.000000554 2 9 0.000000583 0.000001524 0.000000963 3 9 -0.000000993 -0.000000018 -0.000000431 4 8 -0.000000457 -0.000000488 -0.000000362 5 7 0.000001646 0.000000458 0.000000134 6 7 -0.000000052 -0.000001516 -0.000000584 7 7 0.000001755 -0.000000465 -0.000000355 8 7 -0.000001473 0.000000451 -0.000000390 9 7 -0.000000378 -0.000002940 -0.000002077 10 6 0.000001866 -0.000001097 0.000000008 11 6 0.000000574 -0.000001029 0.000000605 12 6 0.000000562 0.000000137 0.000000642 13 6 0.000000566 0.000001070 0.000001386 14 6 -0.000000557 0.000001258 0.000000668 15 6 -0.000001752 0.000000894 0.000000106 16 6 0.000000045 0.000000342 0.000001417 17 6 0.000000121 0.000000787 -0.000000171 18 6 0.000000998 0.000000345 -0.000000041 19 6 0.000000057 -0.000002479 -0.000000943 20 6 0.000000254 -0.000000365 -0.000000283 21 6 0.000000090 -0.000001377 -0.000000805 22 6 -0.000000385 -0.000001158 -0.000000448 23 6 0.000000254 -0.000001608 -0.000000720 24 6 -0.000000734 -0.000001399 -0.000001911 25 6 -0.000000590 -0.000000790 -0.000000801 26 6 -0.000001016 0.000000017 0.000000516 27 6 -0.000000196 0.000000054 -0.000000150 28 6 -0.000000373 0.000000860 0.000000119 29 6 -0.000001106 0.000001033 0.000000286 30 6 -0.000000029 0.000001036 0.000000808 31 6 -0.000000062 0.000001659 0.000000548 32 1 0.000002073 -0.000001757 -0.000000183 33 1 0.000001743 0.000000167 0.000000966 34 1 -0.000000363 0.000000018 -0.000000456 35 1 0.000000216 0.000001206 0.000000696 36 1 0.000000300 0.000000765 0.000000647 37 1 0.000000782 -0.000000226 0.000000170 38 1 0.000000579 -0.000001265 -0.000000533 39 1 -0.000000777 -0.000002014 -0.000001465 40 1 -0.000000891 -0.000001023 -0.000000525 41 1 -0.000000595 -0.000000079 -0.000000279 42 1 -0.000000524 0.000001274 0.000000558 43 1 0.000000053 0.000001911 0.000001201 44 1 0.000001601 0.000000501 0.000001038 45 1 0.000000906 0.000000349 -0.000000215 46 1 -0.000001344 0.000000697 -0.000000271 47 1 -0.000001272 0.000001599 0.000000260 48 1 -0.000001453 0.000001326 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002940 RMS 0.000000967 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 0.000001045 RMS 0.000000223 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= -1.03D-10 DEPred=-1.20D-10 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00037 0.00385 0.00462 0.00541 0.00792 Eigenvalues --- 0.00891 0.00983 0.01167 0.01329 0.01523 Eigenvalues --- 0.01619 0.01816 0.01863 0.01909 0.01934 Eigenvalues --- 0.01998 0.02020 0.02116 0.02148 0.02191 Eigenvalues --- 0.02207 0.02230 0.02312 0.02377 0.02431 Eigenvalues --- 0.02470 0.02664 0.02692 0.02910 0.03067 Eigenvalues --- 0.03291 0.03371 0.03943 0.04350 0.04708 Eigenvalues --- 0.04796 0.05029 0.05155 0.05380 0.05483 Eigenvalues --- 0.05694 0.05868 0.06578 0.06922 0.07312 Eigenvalues --- 0.07391 0.08021 0.08232 0.09124 0.09924 Eigenvalues --- 0.11302 0.12101 0.13686 0.14075 0.14281 Eigenvalues --- 0.14455 0.14648 0.14877 0.15277 0.15482 Eigenvalues --- 0.15535 0.15652 0.15900 0.16044 0.16129 Eigenvalues --- 0.16416 0.16922 0.18413 0.19580 0.19848 Eigenvalues --- 0.20453 0.21164 0.21399 0.21571 0.21823 Eigenvalues --- 0.22293 0.22642 0.23092 0.23462 0.23915 Eigenvalues --- 0.23972 0.24912 0.25254 0.25777 0.26284 Eigenvalues --- 0.27089 0.28302 0.29095 0.30409 0.30791 Eigenvalues --- 0.31019 0.31680 0.32518 0.33438 0.33870 Eigenvalues --- 0.34096 0.34541 0.34597 0.35034 0.35241 Eigenvalues --- 0.35387 0.35429 0.35547 0.35639 0.35728 Eigenvalues --- 0.35869 0.36056 0.36375 0.36725 0.36963 Eigenvalues --- 0.37089 0.38045 0.38200 0.39131 0.40001 Eigenvalues --- 0.40258 0.41340 0.42792 0.43404 0.43823 Eigenvalues --- 0.44529 0.45612 0.46094 0.46474 0.47638 Eigenvalues --- 0.47850 0.48415 0.49178 0.50423 0.51040 Eigenvalues --- 0.51284 0.52161 0.53395 0.54124 0.58028 Eigenvalues --- 0.59852 0.65935 1.27609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-2.56793768D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12388 0.05088 0.45396 0.00480 0.36649 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 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0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00001 -3.13278 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00001 0.00000 0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.462619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926226 6.673688 2 9 0 -2.014829 10.809376 2.836357 3 9 0 2.403550 9.481204 -0.007311 4 8 0 1.073322 8.394744 4.462052 5 7 0 1.118724 11.163832 5.087802 6 7 0 2.143226 10.900676 5.930153 7 7 0 2.713898 12.533214 4.472640 8 7 0 -0.509836 7.358280 6.485078 9 7 0 3.787403 4.284635 11.983376 10 6 0 3.070916 11.746358 5.522172 11 6 0 1.479638 12.132294 4.227396 12 6 0 -0.105600 10.394863 5.142204 13 6 0 -0.065296 9.168650 4.189083 14 6 0 -1.364275 8.316391 4.369068 15 6 0 -1.369615 7.100461 3.431410 16 6 0 -1.497269 7.857337 5.797624 17 6 0 -2.208356 7.236619 8.038622 18 6 0 -0.889751 7.008703 7.764418 19 6 0 2.997213 4.747619 11.271976 20 6 0 0.110850 6.432128 8.681616 21 6 0 -0.107472 6.402890 10.064227 22 6 0 0.833237 5.848461 10.917193 23 6 0 2.017882 5.319985 10.391895 24 6 0 2.251842 5.352224 9.013036 25 6 0 1.301847 5.905461 8.168702 26 6 0 0.057830 9.654020 2.747345 27 6 0 1.183258 9.331003 1.991463 28 6 0 1.306136 9.807506 0.696394 29 6 0 0.343038 10.607133 0.103589 30 6 0 -0.785382 10.935818 0.846439 31 6 0 -0.906446 10.458289 2.140035 32 1 0 4.037438 11.801978 6.002478 33 1 0 0.820437 12.508977 3.458582 34 1 0 0.916330 7.957459 5.317654 35 1 0 -2.220434 8.952057 4.132483 36 1 0 -2.756603 7.023042 8.943964 37 1 0 -1.010513 6.831400 10.484946 38 1 0 0.658965 5.831189 11.986848 39 1 0 3.171047 4.943590 8.609174 40 1 0 1.477136 5.927187 7.099624 41 1 0 1.959023 8.713477 2.423640 42 1 0 0.474331 10.962662 -0.911106 43 1 0 -1.570778 11.558105 0.434472 44 1 0 -0.944908 11.045777 4.894987 45 1 0 -0.214880 10.059248 6.173894 46 1 0 -0.487704 6.482571 3.612494 47 1 0 -2.263829 6.495553 3.598428 48 1 0 -1.362011 7.422335 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898235 0.000000 3 F 8.727351 5.419646 0.000000 4 O 4.651713 4.243820 4.788017 0.000000 5 N 5.467717 3.874764 5.517444 2.839273 0.000000 6 N 5.980943 5.183563 6.110331 3.095111 1.352187 7 N 7.656845 5.292438 5.429644 4.451802 2.190483 8 N 2.553376 5.242922 7.426018 2.770069 4.368846 9 N 9.349627 12.645398 13.141383 8.990526 10.099215 10 C 7.258061 5.827206 6.012609 4.043210 2.083042 11 C 6.608458 3.987029 5.080810 3.766887 1.344796 12 C 4.095295 3.022235 5.800699 2.419285 1.446804 13 C 4.035221 2.884879 4.878792 1.403529 2.488042 14 C 2.848383 2.997898 5.891179 2.440628 3.845749 15 C 3.718425 3.811356 5.632896 2.950481 5.044448 16 C 1.733991 4.213253 7.179875 2.946269 4.275533 17 C 1.718384 6.313922 9.541745 4.990243 5.932943 18 C 2.539956 6.324294 8.795389 4.084164 5.335105 19 C 8.192653 11.533652 12.246697 7.961027 9.107169 20 C 3.986521 7.605646 9.489509 4.752150 6.026634 21 C 4.705034 8.677398 10.826686 6.061858 6.995351 22 C 6.079275 9.900609 11.619272 6.943345 7.894078 23 C 6.761464 10.172626 11.207496 6.746063 7.943074 24 C 6.292605 9.280967 9.921600 5.599758 7.103957 25 C 4.975587 7.967598 8.991490 4.470796 6.097208 26 C 5.263408 2.374592 3.622209 2.357376 2.980397 27 C 6.428855 3.623147 2.346651 2.644329 3.598714 28 C 7.598817 4.075781 1.343872 4.028682 4.599914 29 C 7.840698 3.615032 2.350686 4.942083 5.074839 30 C 6.919829 2.342499 3.607503 4.794215 4.654759 31 C 5.596004 1.355226 4.064710 3.683675 3.645331 32 H 8.055201 6.902138 6.646287 4.771597 3.124540 33 H 6.773026 3.363709 4.866834 4.242384 2.133717 34 H 4.137095 4.783509 5.734883 0.973612 3.220966 35 H 2.847017 2.274170 6.228894 3.356790 4.117592 36 H 2.454659 7.224224 10.620502 6.052886 6.858155 37 H 4.432943 8.679508 11.347456 6.562139 7.241048 38 H 6.778574 10.754674 12.658043 7.960281 8.731855 39 H 7.115230 9.727598 9.768460 5.788742 7.436632 40 H 4.914426 7.362407 7.999863 3.634377 5.621240 41 H 6.572382 4.511610 2.587766 2.245257 3.715926 42 H 8.874972 4.501432 2.594889 5.985300 6.036771 43 H 7.357887 2.554766 4.505993 5.763638 5.389097 44 H 4.133562 2.332074 6.139428 3.359860 2.075980 45 H 3.537299 3.865444 6.737775 2.713014 2.044064 46 H 4.210345 4.653573 5.518527 2.610547 5.164431 47 H 3.469065 4.387690 6.610590 3.935651 5.954220 48 H 4.613150 3.478441 4.914697 3.343584 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460410 6.420461 0.000000 9 N 9.116844 11.207258 7.625277 0.000000 10 C 1.319938 1.359456 5.744929 9.896355 0.000000 11 C 2.203772 1.320712 5.643257 11.272389 2.087476 12 C 2.435966 3.601449 3.344780 9.964537 3.472919 13 C 3.302848 4.373170 2.957473 9.972357 4.272883 14 C 4.627967 5.867182 2.474983 10.038552 5.724093 15 C 5.746774 6.875613 3.182857 10.375926 6.758252 16 C 4.746860 6.430657 1.302564 8.885690 6.005720 17 C 6.066896 8.062180 2.305054 7.760439 7.385187 18 C 5.264118 7.371725 1.379584 6.862647 6.569622 19 C 8.192954 10.340539 6.483004 1.159674 9.058037 20 C 5.627523 7.855863 2.463288 5.387986 6.854569 21 C 6.510476 8.763952 3.726255 4.831168 7.699680 22 C 7.218831 9.473916 4.871042 3.508474 8.300521 23 C 7.146115 9.356960 5.080081 2.595374 8.131504 24 C 6.348330 8.508544 4.247552 3.510073 7.330891 25 C 5.538159 7.718931 2.868357 4.832887 6.652053 26 C 4.004159 4.280315 4.423044 11.315665 4.599590 27 C 4.347262 4.330503 5.191414 11.492856 4.675799 28 C 5.411836 4.865317 6.542578 12.808386 5.491969 29 C 6.105382 5.330982 7.211508 13.891256 6.172535 30 C 5.867037 5.286395 6.683484 13.754271 6.114776 31 C 4.884792 4.780507 5.352266 12.531464 5.377488 32 H 2.098956 2.151015 6.376289 9.609585 1.080718 33 H 3.231882 2.148045 6.120375 12.211257 3.147164 34 H 3.246992 4.988270 1.938000 8.134159 4.363465 35 H 5.105904 6.106393 3.316771 10.932313 6.143105 36 H 6.937393 8.959974 3.347606 7.717572 8.244899 37 H 6.873952 9.084589 4.065369 5.634829 8.089747 38 H 8.036560 10.276343 5.828172 3.489837 9.088387 39 H 6.612144 8.655767 4.887884 3.492758 7.471095 40 H 5.152372 7.215971 2.524630 5.646799 6.236285 41 H 4.136835 4.399845 4.942378 10.693277 4.476112 42 H 7.042149 6.038792 8.286355 14.894299 6.981653 43 H 6.665474 5.967922 7.441368 14.662560 6.889518 44 H 3.260244 3.972116 4.039222 10.879020 4.124441 45 H 2.515566 4.194343 2.734788 9.116716 3.750671 46 H 5.640300 6.899304 3.003181 9.652934 6.634614 47 H 6.653133 7.873714 3.486192 10.574163 7.728599 48 H 6.077404 6.861581 4.185592 11.333115 6.940692 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342376 1.553596 0.000000 14 C 4.761201 2.549911 1.563997 0.000000 15 C 5.837053 3.921433 2.559829 1.535487 0.000000 16 C 5.440851 2.967382 2.521407 1.506383 2.487595 17 C 7.217644 4.773398 4.810863 3.917143 4.684916 18 C 6.661510 4.353962 4.257713 3.669281 4.360465 19 C 10.318070 8.893421 8.893360 8.911165 9.277906 20 C 7.362441 5.317664 5.263309 4.931988 5.495735 21 C 8.331482 6.337363 6.493730 6.138068 6.787774 22 C 9.200966 7.409567 7.556354 7.334690 7.902975 23 C 9.203168 7.604132 7.591227 7.529401 7.943147 24 C 8.334747 6.780050 6.573033 6.590070 6.879378 25 C 7.371497 5.594223 5.324928 5.230489 5.568364 26 C 3.217753 2.512152 1.526222 2.538035 3.004365 27 C 3.596453 3.566528 2.532742 3.629376 3.683196 28 C 4.231161 4.701405 3.806290 4.779441 4.687009 29 C 4.541339 5.063001 4.350544 5.133881 5.128774 30 C 4.241786 4.382731 3.848984 4.427802 4.661906 31 C 3.585075 3.107795 2.563064 3.125048 3.627283 32 H 3.130872 4.459238 5.201465 6.632936 7.612547 33 H 1.080514 2.856852 3.532130 4.814533 5.835162 34 H 4.351463 2.648785 1.924642 2.495958 3.085111 35 H 4.879903 2.752044 2.166734 1.092269 2.154949 36 H 8.142248 5.731525 5.869894 4.953887 5.684891 37 H 8.570721 6.485525 6.781892 6.303516 7.067795 38 H 10.029284 8.262012 8.512834 8.264400 8.883790 39 H 8.587101 7.243802 6.918255 7.065651 7.216574 40 H 6.837621 5.128029 4.621411 4.608455 4.789193 41 H 3.895082 3.805301 2.724305 3.871263 3.833700 42 H 5.364968 6.107476 5.433378 6.185746 6.097063 43 H 4.901123 5.065829 4.698200 5.102196 5.375193 44 H 2.739456 1.090524 2.189891 2.811050 4.229415 45 H 3.310251 1.090397 2.180600 2.759721 4.196315 46 H 6.013976 4.218062 2.779551 2.168797 1.091947 47 H 6.795734 4.716547 3.511106 2.172219 1.092441 48 H 5.800288 4.242880 2.824222 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735583 6.614201 5.702978 0.000000 20 C 3.596481 2.537590 1.474752 4.228313 0.000000 21 C 4.717081 3.035110 2.503616 3.719899 1.400048 22 C 5.973008 4.411853 3.775558 2.453674 2.420809 23 C 6.316784 5.203121 4.267287 1.435700 2.792613 24 C 5.538077 4.939007 3.764649 2.454371 2.420719 25 C 4.155344 3.756385 2.486703 3.720910 1.399619 26 C 3.866602 6.243160 5.750360 10.265578 6.752701 27 C 4.883010 7.242764 6.558770 10.508367 7.369645 28 C 6.138794 8.536360 7.912786 11.845047 8.751323 29 C 6.585602 8.990814 8.553174 12.888422 9.542909 30 C 5.873505 8.211969 7.955599 12.700144 9.081654 31 C 4.526807 6.845981 6.598000 11.456119 7.748363 32 H 6.799643 7.999896 7.096275 8.866435 7.171552 33 H 5.699179 7.612367 7.191522 11.226138 8.044357 34 H 2.462896 4.205585 3.185706 7.077224 3.780432 35 H 2.119923 4.266240 4.328775 9.791502 5.699082 36 H 3.490189 1.079737 2.208318 6.610869 2.939437 37 H 4.822910 2.753821 2.728973 4.585131 2.160758 38 H 6.860111 5.077918 4.649084 2.674429 3.403839 39 H 6.179636 5.875499 4.633399 2.675657 3.403792 40 H 3.777271 4.022336 2.685850 4.594620 2.150442 41 H 4.905375 7.146761 6.288536 9.751868 6.912492 42 H 7.650968 10.058720 9.631159 13.907522 10.614996 43 H 6.516479 8.769542 8.653842 13.590466 9.854892 44 H 3.359465 5.097885 4.953246 9.791481 6.061265 45 H 2.575756 3.926627 3.505859 8.032521 4.421625 46 H 2.772003 4.808310 4.204395 8.591995 5.104587 47 H 2.697876 4.501953 4.416660 9.466635 5.610875 48 H 3.440264 5.717013 5.413291 10.251249 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425800 1.398938 0.000000 25 C 2.413841 2.788735 2.407919 1.386168 0.000000 26 C 8.008367 9.045991 9.003599 7.910627 6.707488 27 C 8.683856 9.587454 9.346235 8.140948 7.064467 28 C 10.067075 10.970980 10.707341 9.482111 8.429791 29 C 10.820949 11.824521 11.687954 10.518358 9.384620 30 C 10.294398 11.398299 11.424167 10.348650 9.125599 31 C 8.937418 10.065561 10.151209 9.126052 7.870809 32 H 7.926427 8.358570 8.084666 7.338334 6.851635 33 H 9.043222 9.999676 10.059140 9.171695 8.125480 34 H 5.098510 5.984113 5.823882 4.714519 3.533807 35 H 6.793265 8.061607 8.386627 7.535240 6.162733 36 H 2.942359 4.261482 5.271870 5.280239 4.280308 37 H 1.084486 2.133641 3.385884 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156283 1.083985 2.147817 40 H 3.395018 3.872291 3.391186 2.142871 1.083571 41 H 8.245471 9.034166 8.660966 7.402966 6.428264 42 H 11.899073 12.891567 12.727143 11.537987 10.426072 43 H 11.020422 12.176485 12.285882 11.256871 10.001134 44 H 6.998482 8.151126 8.472238 7.719720 6.495227 45 H 5.339961 6.428698 6.725873 6.025074 4.851152 46 H 6.463419 7.450209 7.320509 6.160248 4.928954 47 H 6.816525 7.973385 8.115799 7.142581 5.826633 48 H 7.844929 8.947024 8.939319 7.825661 6.543513 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381186 1.390393 0.000000 31 C 1.394813 2.379015 2.720871 2.393842 1.384226 32 H 5.571973 5.508203 6.292253 7.062091 7.112985 33 H 3.039442 3.519034 3.894038 3.885988 3.446270 34 H 3.197160 3.608521 4.993062 5.876727 5.635443 35 H 2.757145 4.038897 4.997519 5.053974 4.097898 36 H 7.296655 8.317840 9.606326 10.030240 9.206815 37 H 8.305361 9.121398 10.489987 11.129279 10.478442 38 H 10.017177 10.603363 11.987673 12.810984 12.339048 39 H 8.138876 8.185035 9.473524 10.602751 10.574506 40 H 5.903055 6.145376 7.489158 8.493091 8.325125 41 H 2.145679 1.081631 2.146285 3.402937 3.867573 42 H 3.907720 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868969 3.377845 2.162527 1.083423 44 H 2.748606 3.987479 4.922265 4.980834 4.053181 45 H 3.461188 4.469660 5.690332 6.120462 5.429146 46 H 3.332293 3.678780 4.772493 5.478554 5.250817 47 H 4.011279 4.743893 5.668817 5.992892 5.429107 48 H 2.669409 3.205990 3.958334 4.274001 3.879743 31 32 33 34 35 31 C 0.000000 32 H 6.416069 0.000000 33 H 2.987643 4.161772 0.000000 34 H 4.435530 4.999063 4.917486 0.000000 35 H 2.822259 7.126001 4.727866 3.497591 0.000000 36 H 7.843306 8.811899 8.542840 5.245349 5.211423 37 H 9.099598 8.383375 9.217215 5.628644 6.805504 38 H 10.991829 9.103686 10.832832 7.004671 8.928707 39 H 9.428022 7.388030 9.449288 5.000125 8.073205 40 H 7.128105 6.501696 7.550392 2.758972 5.623682 41 H 3.366855 5.163984 4.095523 3.167663 4.521606 42 H 3.386798 7.822903 4.648124 6.929939 6.061524 43 H 2.135388 7.906595 3.970808 6.557121 4.570430 44 H 2.817158 5.159665 2.705671 3.630504 2.567497 45 H 4.112118 4.598771 3.800786 2.535804 3.068466 46 H 4.260260 7.381397 6.168670 2.655970 3.061226 47 H 4.435389 8.581583 6.759699 3.899528 2.514261 48 H 3.079914 7.835960 5.637721 3.749946 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727131 2.458311 0.000000 39 H 6.290726 4.956591 4.301985 0.000000 40 H 4.746266 4.297256 4.956166 2.472960 0.000000 41 H 8.222489 8.794601 10.072373 7.344513 5.464472 42 H 11.094230 12.212374 13.882483 11.581762 9.514905 43 H 9.715165 11.120597 13.085363 11.535271 9.242364 44 H 5.988226 7.000923 8.947561 8.244571 6.076734 45 H 4.832411 5.444006 7.240893 6.600382 4.560025 46 H 5.819329 6.901131 8.477557 6.381358 4.040932 47 H 5.394054 7.007690 8.907845 7.553412 5.155214 48 H 6.714873 8.126432 9.937838 8.087032 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519445 0.000000 44 H 4.469898 5.977613 4.533254 0.000000 45 H 4.538872 7.175541 6.084900 1.772508 0.000000 46 H 3.518065 6.438919 6.085550 4.762003 4.407701 47 H 4.912412 6.912921 6.010023 4.911737 4.850891 48 H 3.563370 5.175701 4.578548 4.426062 4.754455 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418092398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993556436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000019 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1618 1401. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000235 0.000001427 0.000000442 2 9 0.000000299 0.000001357 0.000001200 3 9 -0.000001152 0.000000170 -0.000000388 4 8 -0.000000205 -0.000000126 0.000000205 5 7 0.000000948 0.000000023 -0.000000487 6 7 0.000001428 -0.000000449 0.000000160 7 7 0.000000656 -0.000001331 0.000000010 8 7 -0.000000267 0.000000202 0.000000159 9 7 0.000000261 -0.000003193 -0.000001405 10 6 0.000001559 -0.000001705 -0.000000363 11 6 0.000002339 0.000000092 0.000001097 12 6 0.000001233 -0.000000271 0.000000598 13 6 0.000000048 0.000000026 0.000000046 14 6 -0.000000036 0.000000851 0.000000688 15 6 -0.000001416 0.000001250 -0.000000045 16 6 -0.000000651 0.000001058 0.000000605 17 6 -0.000000144 0.000000927 0.000000931 18 6 0.000000417 0.000000016 -0.000000501 19 6 -0.000000947 -0.000001813 -0.000002000 20 6 -0.000000125 -0.000000661 -0.000000417 21 6 0.000000367 -0.000000594 0.000000412 22 6 0.000000446 -0.000001297 -0.000001035 23 6 -0.000000009 -0.000002035 -0.000001721 24 6 -0.000001109 -0.000001436 -0.000000313 25 6 0.000000162 -0.000001218 -0.000000786 26 6 0.000000195 0.000000367 0.000000241 27 6 -0.000000317 0.000000204 -0.000000060 28 6 -0.000000608 0.000000404 -0.000000082 29 6 -0.000000353 0.000000991 0.000000014 30 6 -0.000000191 0.000001432 0.000000850 31 6 -0.000000462 0.000001967 0.000000558 32 1 0.000001838 -0.000001768 -0.000000310 33 1 0.000001317 0.000000167 0.000000656 34 1 -0.000000288 -0.000000132 -0.000000691 35 1 -0.000000698 0.000001479 0.000000828 36 1 0.000000187 0.000000717 0.000000553 37 1 0.000000567 -0.000000321 0.000000142 38 1 0.000000456 -0.000001463 -0.000000535 39 1 -0.000000701 -0.000001915 -0.000001563 40 1 -0.000000732 -0.000000832 -0.000000685 41 1 -0.000000791 -0.000000154 -0.000000309 42 1 -0.000000650 0.000001143 0.000000570 43 1 0.000000040 0.000001807 0.000001110 44 1 0.000000821 0.000001080 0.000000764 45 1 0.000000784 0.000000123 0.000000718 46 1 -0.000001459 0.000000820 -0.000000079 47 1 -0.000001559 0.000001435 0.000000198 48 1 -0.000001262 0.000001180 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000000945 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 0.000000897 RMS 0.000000188 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= 1.04D-10 DEPred=-4.46D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00208 0.00457 0.00478 0.00647 0.00875 Eigenvalues --- 0.00889 0.01163 0.01274 0.01441 0.01589 Eigenvalues --- 0.01724 0.01829 0.01882 0.01911 0.01972 Eigenvalues --- 0.02019 0.02053 0.02083 0.02157 0.02173 Eigenvalues --- 0.02201 0.02240 0.02343 0.02394 0.02494 Eigenvalues --- 0.02515 0.02691 0.02738 0.03023 0.03262 Eigenvalues --- 0.03346 0.03703 0.04257 0.04689 0.04886 Eigenvalues --- 0.04997 0.05056 0.05370 0.05431 0.05578 Eigenvalues --- 0.05806 0.06029 0.06561 0.07072 0.07200 Eigenvalues --- 0.07495 0.07731 0.08414 0.09645 0.10142 Eigenvalues --- 0.11524 0.12533 0.13614 0.14160 0.14351 Eigenvalues --- 0.14520 0.14611 0.15027 0.15286 0.15626 Eigenvalues --- 0.15714 0.15802 0.15856 0.15952 0.16276 Eigenvalues --- 0.16493 0.16819 0.18027 0.19555 0.19969 Eigenvalues --- 0.20733 0.21283 0.21419 0.21576 0.21895 Eigenvalues --- 0.22578 0.22823 0.23200 0.23507 0.23835 Eigenvalues --- 0.24426 0.24918 0.25403 0.26107 0.26790 Eigenvalues --- 0.27581 0.28450 0.29276 0.30181 0.30842 Eigenvalues --- 0.31244 0.32055 0.32986 0.33732 0.34118 Eigenvalues --- 0.34323 0.34556 0.34695 0.35044 0.35358 Eigenvalues --- 0.35415 0.35527 0.35582 0.35683 0.35708 Eigenvalues --- 0.35973 0.36077 0.36515 0.36982 0.37447 Eigenvalues --- 0.37794 0.38218 0.38706 0.38958 0.40488 Eigenvalues --- 0.41204 0.42329 0.42841 0.43696 0.44231 Eigenvalues --- 0.44572 0.45849 0.46335 0.46745 0.47698 Eigenvalues --- 0.48357 0.48829 0.49466 0.50859 0.51151 Eigenvalues --- 0.51643 0.52293 0.53282 0.54028 0.58314 Eigenvalues --- 0.60183 0.66863 1.26294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-1.97194847D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17847 0.16657 0.08974 0.55694 0.00827 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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=-3.023192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992093 7.926229 6.673687 2 9 0 -2.014835 10.809367 2.836360 3 9 0 2.403550 9.481225 -0.007314 4 8 0 1.073323 8.394740 4.462047 5 7 0 1.118728 11.163827 5.087799 6 7 0 2.143233 10.900665 5.930145 7 7 0 2.713901 12.533211 4.472640 8 7 0 -0.509838 7.358278 6.485077 9 7 0 3.787401 4.284635 11.983378 10 6 0 3.070923 11.746347 5.522164 11 6 0 1.479640 12.132296 4.227400 12 6 0 -0.105597 10.394858 5.142202 13 6 0 -0.065296 9.168646 4.189080 14 6 0 -1.364275 8.316386 4.369066 15 6 0 -1.369612 7.100452 3.431409 16 6 0 -1.497271 7.857335 5.797623 17 6 0 -2.208356 7.236625 8.038624 18 6 0 -0.889752 7.008706 7.764419 19 6 0 2.997210 4.747620 11.271980 20 6 0 0.110849 6.432131 8.681618 21 6 0 -0.107474 6.402892 10.064230 22 6 0 0.833234 5.848462 10.917196 23 6 0 2.017880 5.319987 10.391899 24 6 0 2.251841 5.352227 9.013041 25 6 0 1.301847 5.905464 8.168707 26 6 0 0.057829 9.654020 2.747342 27 6 0 1.183259 9.331010 1.991460 28 6 0 1.306134 9.807519 0.696392 29 6 0 0.343032 10.607143 0.103589 30 6 0 -0.785389 10.935822 0.846441 31 6 0 -0.906451 10.458289 2.140036 32 1 0 4.037447 11.801963 6.002467 33 1 0 0.820436 12.508986 3.458592 34 1 0 0.916331 7.957452 5.317648 35 1 0 -2.220436 8.952048 4.132478 36 1 0 -2.756604 7.023050 8.943965 37 1 0 -1.010516 6.831401 10.484949 38 1 0 0.658959 5.831187 11.986851 39 1 0 3.171047 4.943596 8.609180 40 1 0 1.477140 5.927191 7.099629 41 1 0 1.959026 8.713487 2.423636 42 1 0 0.474324 10.962675 -0.911103 43 1 0 -1.570787 11.558107 0.434476 44 1 0 -0.944904 11.045775 4.894987 45 1 0 -0.214876 10.059244 6.173893 46 1 0 -0.487705 6.482559 3.612506 47 1 0 -2.263830 6.495549 3.598417 48 1 0 -1.361991 7.422322 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727357 5.419647 0.000000 4 O 4.651716 4.243820 4.788021 0.000000 5 N 5.467717 3.874769 5.517436 2.839274 0.000000 6 N 5.980944 5.183567 6.110319 3.095106 1.352187 7 N 7.656844 5.292447 5.429634 4.451803 2.190482 8 N 2.553376 5.242916 7.426027 2.770072 4.368846 9 N 9.349629 12.645395 13.141396 8.990528 10.099213 10 C 7.258062 5.827213 6.012595 4.043207 2.083043 11 C 6.608458 3.987040 5.080806 3.766893 1.344796 12 C 4.095294 3.022237 5.800695 2.419285 1.446805 13 C 4.035222 2.884878 4.878794 1.403529 2.488043 14 C 2.848384 2.997895 5.891185 2.440630 3.845752 15 C 3.718430 3.811357 5.632908 2.950479 5.044450 16 C 1.733992 4.213247 7.179883 2.946273 4.275534 17 C 1.718385 6.313912 9.541752 4.990246 5.932940 18 C 2.539957 6.324287 8.795398 4.084166 5.335102 19 C 8.192655 11.533649 12.246711 7.961031 9.107168 20 C 3.986522 7.605640 9.489520 4.752154 6.026632 21 C 4.705035 8.677393 10.826697 6.061864 6.995351 22 C 6.079276 9.900605 11.619285 6.943351 7.894079 23 C 6.761465 10.172623 11.207510 6.746068 7.943074 24 C 6.292607 9.280964 9.921615 5.599762 7.103954 25 C 4.975590 7.967595 8.991503 4.470799 6.097205 26 C 5.263409 2.374592 3.622209 2.357377 2.980397 27 C 6.428859 3.623148 2.346651 2.644332 3.598708 28 C 7.598820 4.075782 1.343872 4.028685 4.599908 29 C 7.840698 3.615033 2.350686 4.942085 5.074835 30 C 6.919826 2.342500 3.607503 4.794217 4.654758 31 C 5.596001 1.355226 4.064711 3.683677 3.645331 32 H 8.055202 6.902144 6.646270 4.771592 3.124541 33 H 6.773026 3.363724 4.866836 4.242393 2.133717 34 H 4.137100 4.783507 5.734887 0.973612 3.220968 35 H 2.847017 2.274165 6.228897 3.356793 4.117599 36 H 2.454659 7.224214 10.620509 6.052889 6.858152 37 H 4.432946 8.679504 11.347467 6.562146 7.241051 38 H 6.778575 10.754670 12.658056 7.960287 8.731858 39 H 7.115231 9.727595 9.768475 5.788743 7.436627 40 H 4.914429 7.362404 7.999877 3.634378 5.621234 41 H 6.572388 4.511610 2.587768 2.245259 3.715917 42 H 8.874971 4.501433 2.594888 5.985302 6.036767 43 H 7.357881 2.554768 4.505993 5.763640 5.389097 44 H 4.133561 2.332078 6.139423 3.359861 2.075979 45 H 3.537298 3.865445 6.737773 2.713015 2.044066 46 H 4.210340 4.653579 5.518556 2.610549 5.164436 47 H 3.469077 4.387683 6.610598 3.935655 5.954224 48 H 4.613161 3.478451 4.914697 3.343571 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460408 6.420461 0.000000 9 N 9.116840 11.207256 7.625278 0.000000 10 C 1.319937 1.359456 5.744927 9.896351 0.000000 11 C 2.203772 1.320711 5.643259 11.272389 2.087475 12 C 2.435966 3.601449 3.344778 9.964534 3.472919 13 C 3.302847 4.373173 2.957473 9.972357 4.272882 14 C 4.627967 5.867186 2.474982 10.038552 5.724094 15 C 5.746771 6.875617 3.182856 10.375923 6.758250 16 C 4.746861 6.430658 1.302564 8.885691 6.005721 17 C 6.066894 8.062176 2.305054 7.760440 7.385184 18 C 5.264115 7.371722 1.379584 6.862648 6.569619 19 C 8.192951 10.340538 6.483006 1.159674 9.058035 20 C 5.627520 7.855861 2.463289 5.387986 6.854566 21 C 6.510477 8.763952 3.726258 4.831169 7.699680 22 C 7.218832 9.473916 4.871044 3.508476 8.300522 23 C 7.146113 9.356959 5.080083 2.595374 8.131502 24 C 6.348324 8.508541 4.247554 3.510071 7.330886 25 C 5.538151 7.718927 2.868359 4.832886 6.652047 26 C 4.004156 4.280317 4.423046 11.315668 4.599587 27 C 4.347252 4.330497 5.191420 11.492863 4.675788 28 C 5.411827 4.865312 6.542584 12.808395 5.491959 29 C 6.105377 5.330981 7.211511 13.891262 6.172530 30 C 5.867035 5.286398 6.683484 13.754274 6.114775 31 C 4.884791 4.780511 5.352266 12.531466 5.377488 32 H 2.098956 2.151015 6.376288 9.609581 1.080719 33 H 3.231882 2.148044 6.120378 12.211258 3.147164 34 H 3.246990 4.988273 1.938003 8.134162 4.363463 35 H 5.105910 6.106400 3.316771 10.932314 6.143111 36 H 6.937392 8.959970 3.347607 7.717574 8.244897 37 H 6.873957 9.084590 4.065373 5.634831 8.089751 38 H 8.036564 10.276346 5.828174 3.489840 9.088391 39 H 6.612133 8.655761 4.887885 3.492755 7.471085 40 H 5.152360 7.215965 2.524631 5.646796 6.236274 41 H 4.136821 4.399835 4.942386 10.693285 4.476096 42 H 7.042143 6.038790 8.286358 14.894306 6.981647 43 H 6.665475 5.967927 7.441367 14.662562 6.889520 44 H 3.260244 3.972115 4.039220 10.879017 4.124441 45 H 2.515567 4.194343 2.734785 9.116712 3.750672 46 H 5.640297 6.899312 3.003171 9.652922 6.634613 47 H 6.653135 7.873718 3.486200 10.574172 7.728601 48 H 6.077394 6.861578 4.185589 11.333105 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761207 2.549914 1.563998 0.000000 15 C 5.837062 3.921435 2.559830 1.535488 0.000000 16 C 5.440854 2.967382 2.521408 1.506384 2.487597 17 C 7.217641 4.773394 4.810863 3.917144 4.684919 18 C 6.661508 4.353957 4.257712 3.669281 4.360465 19 C 10.318070 8.893418 8.893362 8.911165 9.277904 20 C 7.362440 5.317661 5.263310 4.931988 5.495735 21 C 8.331482 6.337362 6.493732 6.138070 6.787775 22 C 9.200966 7.409566 7.556356 7.334692 7.902975 23 C 9.203168 7.604129 7.591229 7.529402 7.943146 24 C 8.334746 6.780047 6.573034 6.590071 6.879377 25 C 7.371495 5.594219 5.324928 5.230490 5.568364 26 C 3.217759 2.512151 1.526223 2.538037 3.004370 27 C 3.596453 3.566525 2.532743 3.629381 3.683204 28 C 4.231160 4.701402 3.806291 4.779445 4.687019 29 C 4.541342 5.062998 4.350545 5.133883 5.128783 30 C 4.241791 4.382730 3.848984 4.427803 4.661913 31 C 3.585082 3.107795 2.563065 3.125048 3.627290 32 H 3.130872 4.459239 5.201464 6.632937 7.612544 33 H 1.080514 2.856855 3.532140 4.814543 5.835177 34 H 4.351468 2.648785 1.924641 2.495958 3.085106 35 H 4.879913 2.752052 2.166737 1.092269 2.154949 36 H 8.142245 5.731521 5.869894 4.953888 5.684894 37 H 8.570722 6.485526 6.781896 6.303519 7.067798 38 H 10.029286 8.262013 8.512838 8.264402 8.883790 39 H 8.587099 7.243796 6.918254 7.065651 7.216573 40 H 6.837619 5.128023 4.621410 4.608456 4.789194 41 H 3.895078 3.805296 2.724305 3.871268 3.833708 42 H 5.364969 6.107474 5.433379 6.185748 6.097071 43 H 4.901130 5.065829 4.698200 5.102196 5.375199 44 H 2.739455 1.090525 2.189892 2.811055 4.229421 45 H 3.310252 1.090397 2.180602 2.759724 4.196318 46 H 6.013990 4.218064 2.779556 2.168797 1.091947 47 H 6.795742 4.716551 3.511109 2.172221 1.092441 48 H 5.800293 4.242882 2.824218 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614201 5.702979 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719899 1.400049 22 C 5.973010 4.411853 3.775559 2.453674 2.420810 23 C 6.316786 5.203122 4.267287 1.435700 2.792614 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243161 5.750361 10.265582 6.752703 27 C 4.883016 7.242769 6.558775 10.508375 7.369652 28 C 6.138799 8.536364 7.912791 11.845057 8.751330 29 C 6.585604 8.990815 8.553175 12.888430 9.542914 30 C 5.873505 8.211966 7.955598 12.700148 9.081655 31 C 4.526806 6.845978 6.597998 11.456121 7.748363 32 H 6.799644 7.999894 7.096272 8.866432 7.171549 33 H 5.699183 7.612363 7.191521 11.226139 8.044357 34 H 2.462900 4.205589 3.185709 7.077228 3.780436 35 H 2.119923 4.266240 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939438 37 H 4.822913 2.753822 2.728975 4.585131 2.160759 38 H 6.860112 5.077918 4.649085 2.674430 3.403840 39 H 6.179637 5.875500 4.633399 2.675656 3.403791 40 H 3.777273 4.022339 2.685850 4.594618 2.150442 41 H 4.905382 7.146768 6.288543 9.751878 6.912501 42 H 7.650970 10.058720 9.631161 13.907530 10.615001 43 H 6.516477 8.769537 8.653839 13.590469 9.854891 44 H 3.359466 5.097881 4.953242 9.791479 6.061262 45 H 2.575756 3.926622 3.505854 8.032517 4.421620 46 H 2.771997 4.808302 4.204384 8.591984 5.104576 47 H 2.697885 4.501967 4.416672 9.466645 5.610886 48 H 3.440268 5.717019 5.413290 10.251242 6.539399 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008371 9.045995 9.003604 7.910631 6.707491 27 C 8.683864 9.587462 9.346244 8.140958 7.064475 28 C 10.067083 10.970989 10.707351 9.482122 8.429800 29 C 10.820954 11.824526 11.687961 10.518366 9.384627 30 C 10.294399 11.398301 11.424171 10.348655 9.125603 31 C 8.937419 10.065562 10.151212 9.126055 7.870811 32 H 7.926428 8.358571 8.084663 7.338327 6.851627 33 H 9.043222 9.999676 10.059142 9.171697 8.125481 34 H 5.098517 5.984119 5.823887 4.714522 3.533810 35 H 6.793268 8.061609 8.386629 7.535242 6.162735 36 H 2.942359 4.261482 5.271871 5.280240 4.280309 37 H 1.084486 2.133640 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245480 9.034176 8.660976 7.402977 6.428274 42 H 11.899078 12.891573 12.727150 11.537996 10.426079 43 H 11.020422 12.176485 12.285884 11.256874 10.001136 44 H 6.998480 8.151125 8.472235 7.719717 6.495223 45 H 5.339959 6.428696 6.725870 6.025069 4.851146 46 H 6.463409 7.450198 7.320498 6.160239 4.928945 47 H 6.816538 7.973396 8.115810 7.142592 5.826646 48 H 7.844928 8.947020 8.939312 7.825654 6.543507 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379017 2.720872 2.393842 1.384226 32 H 5.571970 5.508191 6.292242 7.062085 7.112984 33 H 3.039454 3.519041 3.894044 3.885996 3.446281 34 H 3.197161 3.608523 4.993065 5.876728 5.635443 35 H 2.757146 4.038900 4.997521 5.053974 4.097896 36 H 7.296655 8.317845 9.606330 10.030240 9.206811 37 H 8.305365 9.121406 10.489995 11.129283 10.478444 38 H 10.017181 10.603372 11.987682 12.810990 12.339050 39 H 8.138879 8.185043 9.473535 10.602759 10.574510 40 H 5.903058 6.145384 7.489168 8.493098 8.325129 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987476 4.922261 4.980830 4.053179 45 H 3.461189 4.469660 5.690330 6.120461 5.429146 46 H 3.332309 3.678803 4.772520 5.478578 5.250836 47 H 4.011280 4.743900 5.668822 5.992893 5.429105 48 H 2.669408 3.205988 3.958335 4.274006 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416070 0.000000 33 H 2.987655 4.161771 0.000000 34 H 4.435531 4.999060 4.917494 0.000000 35 H 2.822258 7.126007 4.727878 3.497593 0.000000 36 H 7.843302 8.811898 8.542835 5.245354 5.211423 37 H 9.099600 8.383380 9.217215 5.628653 6.805508 38 H 10.991831 9.103691 10.832833 7.004678 8.928710 39 H 9.428025 7.388017 9.449289 5.000126 8.073205 40 H 7.128107 6.501683 7.550393 2.758972 5.623683 41 H 3.366857 5.163966 4.095527 3.167665 4.521610 42 H 3.386797 7.822896 4.648130 6.929941 6.061523 43 H 2.135387 7.906597 3.970818 6.557121 4.570427 44 H 2.817156 5.159666 2.705668 3.630506 2.567507 45 H 4.112118 4.598772 3.800786 2.535806 3.068474 46 H 4.260276 7.381394 6.168692 2.655963 3.061226 47 H 4.435388 8.581584 6.759710 3.899531 2.514258 48 H 3.079924 7.835947 5.637735 3.749932 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727130 2.458309 0.000000 39 H 6.290727 4.956590 4.301984 0.000000 40 H 4.746268 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794612 10.072383 7.344523 5.464482 42 H 11.094229 12.212378 13.882489 11.581771 9.514914 43 H 9.715159 11.120597 13.085364 11.535274 9.242367 44 H 5.988222 7.000923 8.947560 8.244566 6.076729 45 H 4.832407 5.444007 7.240892 6.600375 4.560018 46 H 5.819320 6.901122 8.477545 6.381349 4.040925 47 H 5.394068 7.007704 8.907855 7.553422 5.155227 48 H 6.714880 8.126435 9.937835 8.087022 5.700773 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469894 5.977608 4.533252 0.000000 45 H 4.538870 7.175539 6.084900 1.772508 0.000000 46 H 3.518089 6.438943 6.085568 4.762009 4.407700 47 H 4.912421 6.912922 6.010019 4.911743 4.850898 48 H 3.563363 5.175707 4.578560 4.426071 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413232805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988697059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2368 81. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000225 0.000001330 0.000000724 2 9 0.000000401 0.000001655 0.000001074 3 9 -0.000000990 0.000000039 -0.000000446 4 8 -0.000000370 -0.000000076 -0.000000421 5 7 0.000001174 -0.000000432 0.000000481 6 7 0.000001199 -0.000000862 -0.000000076 7 7 0.000001783 -0.000000767 -0.000000044 8 7 -0.000000245 0.000000161 0.000000267 9 7 -0.000000054 -0.000002950 -0.000001547 10 6 0.000001599 -0.000001357 0.000000044 11 6 0.000001228 -0.000000465 0.000000361 12 6 0.000000745 0.000000517 0.000000476 13 6 -0.000000118 0.000000330 0.000000017 14 6 -0.000000329 0.000000997 0.000000418 15 6 -0.000001026 0.000001237 0.000000208 16 6 -0.000000373 0.000000959 0.000000047 17 6 0.000000198 0.000000614 0.000000446 18 6 -0.000000274 0.000000169 0.000000142 19 6 -0.000000397 -0.000002276 -0.000001710 20 6 -0.000000247 -0.000000510 -0.000000103 21 6 0.000000287 -0.000000675 -0.000000382 22 6 0.000000456 -0.000001416 -0.000000689 23 6 -0.000000421 -0.000001664 -0.000000915 24 6 -0.000000418 -0.000001596 -0.000001287 25 6 -0.000000326 -0.000001039 -0.000000762 26 6 -0.000000169 0.000000920 0.000000128 27 6 -0.000000852 0.000000368 -0.000000008 28 6 -0.000000711 0.000000303 0.000000225 29 6 -0.000000499 0.000001112 0.000000453 30 6 -0.000000200 0.000001485 0.000000914 31 6 0.000000321 0.000000773 0.000000821 32 1 0.000001656 -0.000001811 -0.000000400 33 1 0.000001327 0.000000117 0.000000583 34 1 -0.000000344 -0.000000275 -0.000000207 35 1 -0.000000199 0.000001490 0.000000821 36 1 0.000000297 0.000000765 0.000000578 37 1 0.000000570 -0.000000311 0.000000020 38 1 0.000000553 -0.000001376 -0.000000600 39 1 -0.000000832 -0.000001942 -0.000001470 40 1 -0.000000758 -0.000000861 -0.000000889 41 1 -0.000000779 -0.000000182 -0.000000455 42 1 -0.000000598 0.000001169 0.000000324 43 1 0.000000032 0.000001850 0.000001069 44 1 0.000001022 0.000000571 0.000000824 45 1 0.000000899 0.000000137 0.000000461 46 1 -0.000001541 0.000000787 -0.000000211 47 1 -0.000001495 0.000001587 0.000000372 48 1 -0.000001404 0.000001401 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002950 RMS 0.000000901 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 0.000000476 RMS 0.000000081 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= -9.55D-11 DEPred=-3.02D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00009 0.00259 0.00356 0.00428 0.00561 Eigenvalues --- 0.00735 0.00849 0.01068 0.01232 0.01377 Eigenvalues --- 0.01599 0.01717 0.01773 0.01851 0.01920 Eigenvalues --- 0.01984 0.02010 0.02035 0.02131 0.02175 Eigenvalues --- 0.02208 0.02215 0.02277 0.02335 0.02394 Eigenvalues --- 0.02463 0.02547 0.02566 0.02828 0.02994 Eigenvalues --- 0.03303 0.03495 0.03788 0.04201 0.04641 Eigenvalues --- 0.04711 0.05060 0.05178 0.05370 0.05468 Eigenvalues --- 0.05663 0.05908 0.06576 0.06887 0.07059 Eigenvalues --- 0.07543 0.07705 0.08381 0.09225 0.09732 Eigenvalues --- 0.11496 0.12685 0.13453 0.14010 0.14112 Eigenvalues --- 0.14293 0.14489 0.14688 0.14882 0.15407 Eigenvalues --- 0.15544 0.15746 0.15818 0.16015 0.16154 Eigenvalues --- 0.16315 0.16877 0.17533 0.18603 0.19023 Eigenvalues --- 0.20717 0.20991 0.21154 0.21647 0.21827 Eigenvalues --- 0.22079 0.22923 0.22982 0.23156 0.23361 Eigenvalues --- 0.23884 0.24383 0.25384 0.25646 0.26375 Eigenvalues --- 0.27576 0.28046 0.28674 0.29372 0.30324 Eigenvalues --- 0.31299 0.32104 0.32466 0.32971 0.33544 Eigenvalues --- 0.34292 0.34404 0.34610 0.35004 0.35158 Eigenvalues --- 0.35415 0.35463 0.35561 0.35635 0.35710 Eigenvalues --- 0.35962 0.36188 0.36263 0.36697 0.37248 Eigenvalues --- 0.37580 0.38088 0.38408 0.39167 0.40114 Eigenvalues --- 0.40914 0.42395 0.42904 0.43066 0.44591 Eigenvalues --- 0.45373 0.45944 0.46329 0.47485 0.48375 Eigenvalues --- 0.48933 0.49244 0.49495 0.49718 0.51087 Eigenvalues --- 0.51518 0.52810 0.53880 0.54764 0.57928 Eigenvalues --- 0.61278 0.68716 1.18845 Eigenvalue 1 is 8.62D-05 Eigenvector: D63 D65 D67 D76 D64 1 -0.30975 -0.30897 -0.28477 0.21002 -0.17183 D66 D61 D60 D58 D68 1 -0.17104 -0.15582 -0.15179 -0.14737 -0.14684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-3.62866886D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47267 0.17427 0.10822 0.03317 0.21167 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09192 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00460 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.614813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926235 6.673690 2 9 0 -2.014838 10.809359 2.836357 3 9 0 2.403549 9.481225 -0.007316 4 8 0 1.073326 8.394743 4.462046 5 7 0 1.118724 11.163835 5.087794 6 7 0 2.143223 10.900685 5.930148 7 7 0 2.713900 12.533216 4.472631 8 7 0 -0.509830 7.358288 6.485081 9 7 0 3.787379 4.284602 11.983388 10 6 0 3.070916 11.746363 5.522165 11 6 0 1.479640 12.132296 4.227388 12 6 0 -0.105598 10.394863 5.142198 13 6 0 -0.065294 9.168647 4.189079 14 6 0 -1.364272 8.316388 4.369068 15 6 0 -1.369608 7.100454 3.431413 16 6 0 -1.497265 7.857341 5.797626 17 6 0 -2.208349 7.236634 8.038628 18 6 0 -0.889743 7.008716 7.764423 19 6 0 2.997197 4.747593 11.271982 20 6 0 0.110856 6.432136 8.681621 21 6 0 -0.107471 6.402889 10.064232 22 6 0 0.833231 5.848449 10.917197 23 6 0 2.017874 5.319970 10.391899 24 6 0 2.251841 5.352219 9.013042 25 6 0 1.301854 5.905467 8.168709 26 6 0 0.057830 9.654020 2.747341 27 6 0 1.183259 9.331011 1.991459 28 6 0 1.306133 9.807517 0.696390 29 6 0 0.343029 10.607139 0.103586 30 6 0 -0.785394 10.935815 0.846438 31 6 0 -0.906453 10.458285 2.140034 32 1 0 4.037436 11.801987 6.002477 33 1 0 0.820441 12.508976 3.458571 34 1 0 0.916337 7.957462 5.317651 35 1 0 -2.220433 8.952050 4.132480 36 1 0 -2.756597 7.023059 8.943970 37 1 0 -1.010512 6.831401 10.484951 38 1 0 0.658955 5.831169 11.986852 39 1 0 3.171048 4.943587 8.609182 40 1 0 1.477151 5.927203 7.099632 41 1 0 1.959027 8.713488 2.423634 42 1 0 0.474319 10.962668 -0.911108 43 1 0 -1.570795 11.558096 0.434471 44 1 0 -0.944906 11.045776 4.894980 45 1 0 -0.214878 10.059250 6.173889 46 1 0 -0.487700 6.482562 3.612508 47 1 0 -2.263825 6.495549 3.598426 48 1 0 -1.361992 7.422323 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651714 4.243818 4.788020 0.000000 5 N 5.467713 3.874769 5.517436 2.839276 0.000000 6 N 5.980937 5.183566 6.110329 3.095116 1.352186 7 N 7.656841 5.292451 5.429631 4.451803 2.190483 8 N 2.553377 5.242912 7.426025 2.770071 4.368843 9 N 9.349626 12.645408 13.141417 8.990546 10.099246 10 C 7.258056 5.827215 6.012603 4.043213 2.083044 11 C 6.608455 3.987043 5.080797 3.766889 1.344796 12 C 4.095291 3.022236 5.800694 2.419286 1.446804 13 C 4.035219 2.884877 4.878793 1.403529 2.488043 14 C 2.848383 2.997890 5.891184 2.440628 3.845749 15 C 3.718428 3.811350 5.632907 2.950477 5.044448 16 C 1.733991 4.213242 7.179882 2.946271 4.275531 17 C 1.718386 6.313909 9.541751 4.990246 5.932938 18 C 2.539957 6.324284 8.795397 4.084166 5.335101 19 C 8.192653 11.533659 12.246724 7.961044 9.107196 20 C 3.986523 7.605641 9.489521 4.752156 6.026638 21 C 4.705036 8.677396 10.826701 6.061869 6.995363 22 C 6.079276 9.900611 11.619292 6.943359 7.894098 23 C 6.761464 10.172629 11.207518 6.746077 7.943095 24 C 6.292607 9.280969 9.921621 5.599769 7.103972 25 C 4.975590 7.967595 8.991504 4.470801 6.097213 26 C 5.263406 2.374592 3.622208 2.357377 2.980396 27 C 6.428857 3.623147 2.346651 2.644331 3.598708 28 C 7.598818 4.075782 1.343872 4.028684 4.599908 29 C 7.840695 3.615033 2.350686 4.942085 5.074834 30 C 6.919822 2.342499 3.607504 4.794216 4.654756 31 C 5.595997 1.355226 4.064711 3.683676 3.645330 32 H 8.055195 6.902148 6.646287 4.771602 3.124542 33 H 6.773025 3.363727 4.866815 4.242384 2.133716 34 H 4.137099 4.783506 5.734887 0.973612 3.220966 35 H 2.847015 2.274160 6.228896 3.356792 4.117595 36 H 2.454660 7.224211 10.620509 6.052890 6.858151 37 H 4.432946 8.679506 11.347469 6.562149 7.241059 38 H 6.778575 10.754678 12.658064 7.960296 8.731879 39 H 7.115233 9.727600 9.768482 5.788752 7.436645 40 H 4.914431 7.362401 7.999875 3.634376 5.621234 41 H 6.572386 4.511609 2.587767 2.245259 3.715919 42 H 8.874968 4.501433 2.594889 5.985302 6.036766 43 H 7.357876 2.554768 4.505993 5.763639 5.389097 44 H 4.133557 2.332076 6.139420 3.359861 2.075978 45 H 3.537293 3.865442 6.737772 2.713016 2.044066 46 H 4.210341 4.653572 5.518553 2.610547 5.164434 47 H 3.469074 4.387676 6.610598 3.935652 5.954221 48 H 4.613158 3.478441 4.914699 3.343571 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460405 6.420457 0.000000 9 N 9.116880 11.207294 7.625282 0.000000 10 C 1.319938 1.359456 5.744923 9.896392 0.000000 11 C 2.203770 1.320711 5.643254 11.272421 2.087475 12 C 2.435963 3.601449 3.344776 9.964558 3.472919 13 C 3.302850 4.373173 2.957471 9.972373 4.272885 14 C 4.627967 5.867183 2.474982 10.038559 5.724094 15 C 5.746774 6.875614 3.182858 10.375924 6.758252 16 C 4.746857 6.430655 1.302565 8.885694 6.005718 17 C 6.066889 8.062174 2.305055 7.760436 7.385180 18 C 5.264111 7.371719 1.379584 6.862647 6.569615 19 C 8.192985 10.340569 6.483008 1.159674 9.058068 20 C 5.627526 7.855865 2.463290 5.387985 6.854570 21 C 6.510487 8.763963 3.726259 4.831164 7.699690 22 C 7.218852 9.473936 4.871045 3.508471 8.300541 23 C 7.146139 9.356982 5.080084 2.595374 8.131527 24 C 6.348347 8.508558 4.247556 3.510076 7.330906 25 C 5.538163 7.718932 2.868360 4.832889 6.652054 26 C 4.004161 4.280316 4.423044 11.315685 4.599591 27 C 4.347261 4.330495 5.191419 11.492881 4.675795 28 C 5.411836 4.865310 6.542583 12.808415 5.491966 29 C 6.105382 5.330980 7.211509 13.891281 6.172536 30 C 5.867038 5.286399 6.683482 13.754291 6.114780 31 C 4.884794 4.780513 5.352263 12.531481 5.377493 32 H 2.098957 2.151017 6.376284 9.609625 1.080719 33 H 3.231880 2.148044 6.120373 12.211287 3.147164 34 H 3.246992 4.988267 1.938003 8.134176 4.363462 35 H 5.105907 6.106398 3.316771 10.932320 6.143109 36 H 6.937387 8.959969 3.347608 7.717565 8.244893 37 H 6.873961 9.084598 4.065373 5.634824 8.089755 38 H 8.036585 10.276368 5.828176 3.489830 9.088412 39 H 6.612160 8.655779 4.887888 3.492762 7.471108 40 H 5.152364 7.215960 2.524633 5.646800 6.236273 41 H 4.136834 4.399834 4.942385 10.693305 4.476105 42 H 7.042150 6.038790 8.286357 14.894326 6.981655 43 H 6.665477 5.967931 7.441365 14.662578 6.889525 44 H 3.260240 3.972117 4.039218 10.879040 4.124441 45 H 2.515564 4.194345 2.734782 9.116736 3.750671 46 H 5.640303 6.899309 3.003175 9.652924 6.634616 47 H 6.653136 7.873715 3.486200 10.574163 7.728601 48 H 6.077399 6.861577 4.185591 11.333110 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761203 2.549912 1.563997 0.000000 15 C 5.837056 3.921433 2.559828 1.535487 0.000000 16 C 5.440850 2.967380 2.521406 1.506383 2.487597 17 C 7.217640 4.773394 4.810862 3.917143 4.684919 18 C 6.661507 4.353957 4.257712 3.669281 4.360466 19 C 10.318097 8.893439 8.893373 8.911169 9.277902 20 C 7.362445 5.317666 5.263312 4.931990 5.495735 21 C 8.331493 6.337372 6.493737 6.138072 6.787774 22 C 9.200985 7.409581 7.556364 7.334694 7.902973 23 C 9.203189 7.604146 7.591237 7.529404 7.943143 24 C 8.334760 6.780060 6.573041 6.590074 6.879375 25 C 7.371500 5.594226 5.324931 5.230491 5.568363 26 C 3.217753 2.512150 1.526222 2.538036 3.004368 27 C 3.596445 3.566524 2.532742 3.629380 3.683203 28 C 4.231152 4.701401 3.806290 4.779444 4.687017 29 C 4.541335 5.062997 4.350544 5.133882 5.128781 30 C 4.241788 4.382728 3.848984 4.427801 4.661909 31 C 3.585081 3.107794 2.563065 3.125046 3.627285 32 H 3.130873 4.459238 5.201469 6.632938 7.612549 33 H 1.080514 2.856855 3.532133 4.814537 5.835166 34 H 4.351462 2.648784 1.924641 2.495960 3.085110 35 H 4.879909 2.752049 2.166736 1.092269 2.154949 36 H 8.142245 5.731521 5.869894 4.953888 5.684894 37 H 8.570732 6.485533 6.781900 6.303520 7.067796 38 H 10.029307 8.262029 8.512846 8.264405 8.883788 39 H 8.587113 7.243811 6.918262 7.065655 7.216573 40 H 6.837614 5.128024 4.621408 4.608456 4.789195 41 H 3.895072 3.805297 2.724305 3.871267 3.833706 42 H 5.364964 6.107472 5.433378 6.185747 6.097069 43 H 4.901130 5.065828 4.698200 5.102193 5.375194 44 H 2.739458 1.090524 2.189892 2.811051 4.229417 45 H 3.310254 1.090397 2.180601 2.759720 4.196314 46 H 6.013983 4.218063 2.779553 2.168796 1.091947 47 H 6.795736 4.716548 3.511106 2.172220 1.092441 48 H 5.800287 4.242879 2.824217 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735586 6.614198 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717084 3.035110 2.503617 3.719897 1.400048 22 C 5.973011 4.411851 3.775558 2.453672 2.420809 23 C 6.316787 5.203119 4.267286 1.435700 2.792612 24 C 5.538080 4.939008 3.764650 2.454371 2.420719 25 C 4.155347 3.756388 2.486705 3.720910 1.399620 26 C 3.866602 6.243160 5.750360 10.265594 6.752705 27 C 4.883014 7.242768 6.558774 10.508388 7.369654 28 C 6.138798 8.536363 7.912791 11.845070 8.751331 29 C 6.585602 8.990813 8.553175 12.888443 9.542915 30 C 5.873502 8.211964 7.955597 12.700160 9.081656 31 C 4.526804 6.845976 6.597997 11.456133 7.748365 32 H 6.799640 7.999887 7.096267 8.866468 7.171552 33 H 5.699180 7.612364 7.191520 11.226163 8.044362 34 H 2.462900 4.205589 3.185709 7.077238 3.780439 35 H 2.119923 4.266239 4.328775 9.791507 5.699084 36 H 3.490190 1.079738 2.208320 6.610865 2.939439 37 H 4.822914 2.753820 2.728974 4.585129 2.160759 38 H 6.860114 5.077916 4.649084 2.674426 3.403840 39 H 6.179640 5.875501 4.633401 2.675658 3.403793 40 H 3.777274 4.022342 2.685853 4.594619 2.150444 41 H 4.905381 7.146767 6.288542 9.751891 6.912503 42 H 7.650968 10.058719 9.631160 13.907544 10.615003 43 H 6.516474 8.769534 8.653837 13.590480 9.854892 44 H 3.359463 5.097880 4.953242 9.791499 6.061267 45 H 2.575751 3.926620 3.505852 8.032539 4.421626 46 H 2.771999 4.808305 4.204388 8.591983 5.104578 47 H 2.697883 4.501964 4.416670 9.466635 5.610882 48 H 3.440267 5.717018 5.413291 10.251242 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788416 2.425800 1.398938 0.000000 25 C 2.413842 2.788736 2.407918 1.386167 0.000000 26 C 8.008375 9.046003 9.003612 7.910638 6.707493 27 C 8.683868 9.587469 9.346252 8.140964 7.064477 28 C 10.067087 10.970996 10.707360 9.482128 8.429802 29 C 10.820958 11.824534 11.687970 10.518372 9.384629 30 C 10.294403 11.398308 11.424179 10.348660 9.125604 31 C 8.937423 10.065569 10.151219 9.126061 7.870812 32 H 7.926435 8.358590 8.084690 7.338349 6.851636 33 H 9.043234 9.999694 10.059160 9.171708 8.125483 34 H 5.098521 5.984126 5.823894 4.714529 3.533813 35 H 6.793270 8.061612 8.386631 7.535245 6.162736 36 H 2.942357 4.261478 5.271867 5.280240 4.280311 37 H 1.084486 2.133640 3.385883 3.872653 3.401377 38 H 2.147263 1.083897 2.156817 3.407378 3.872603 39 H 3.872392 3.407506 2.156283 1.083985 2.147817 40 H 3.395019 3.872291 3.391185 2.142869 1.083571 41 H 8.245484 9.034183 8.660985 7.402984 6.428276 42 H 11.899082 12.891581 12.727159 11.538002 10.426081 43 H 11.020425 12.176492 12.285892 11.256880 10.001137 44 H 6.998490 8.151140 8.472251 7.719730 6.495229 45 H 5.339970 6.428713 6.725888 6.025084 4.851153 46 H 6.463410 7.450197 7.320496 6.160238 4.928946 47 H 6.816531 7.973387 8.115800 7.142585 5.826641 48 H 7.844928 8.947019 8.939312 7.825655 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381188 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571978 5.508204 6.292257 7.062097 7.112993 33 H 3.039441 3.519022 3.894024 3.885979 3.446270 34 H 3.197161 3.608523 4.993065 5.876728 5.635443 35 H 2.757146 4.038899 4.997520 5.053973 4.097894 36 H 7.296655 8.317844 9.606330 10.030239 9.206809 37 H 8.305368 9.121409 10.489997 11.129286 10.478446 38 H 10.017190 10.603380 11.987690 12.810999 12.339059 39 H 8.138887 8.185051 9.473542 10.602767 10.574518 40 H 5.903056 6.145382 7.489165 8.493096 8.325127 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987474 4.922258 4.980827 4.053175 45 H 3.461187 4.469658 5.690329 6.120459 5.429143 46 H 3.332305 3.678800 4.772516 5.478574 5.250831 47 H 4.011279 4.743899 5.668821 5.992892 5.429103 48 H 2.669407 3.205989 3.958335 4.274005 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416077 0.000000 33 H 2.987648 4.161772 0.000000 34 H 4.435530 4.999061 4.917484 0.000000 35 H 2.822256 7.126006 4.727874 3.497594 0.000000 36 H 7.843301 8.811891 8.542839 5.245355 5.211422 37 H 9.099602 8.383381 9.217227 5.628655 6.805509 38 H 10.991839 9.103710 10.832855 7.004685 8.928714 39 H 9.428032 7.388044 9.449300 5.000134 8.073209 40 H 7.128105 6.501684 7.550386 2.758971 5.623684 41 H 3.366856 5.163984 4.095510 3.167666 4.521609 42 H 3.386798 7.822910 4.648114 6.929941 6.061522 43 H 2.135387 7.906606 3.970814 6.557121 4.570424 44 H 2.817154 5.159664 2.705675 3.630504 2.567502 45 H 4.112116 4.598770 3.800789 2.535804 3.068468 46 H 4.260270 7.381402 6.168679 2.655968 3.061226 47 H 4.435384 8.581587 6.759701 3.899533 2.514257 48 H 3.079918 7.835956 5.637722 3.749937 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336700 0.000000 38 H 4.727126 2.458310 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746273 4.297258 4.956166 2.472959 0.000000 41 H 8.222496 8.794614 10.072392 7.344532 5.464480 42 H 11.094229 12.212381 13.882498 11.581779 9.514912 43 H 9.715157 11.120599 13.085373 11.535281 9.242364 44 H 5.988222 7.000931 8.947577 8.244579 6.076729 45 H 4.832405 5.444015 7.240910 6.600390 4.560019 46 H 5.819323 6.901123 8.477545 6.381351 4.040928 47 H 5.394065 7.007698 8.907847 7.553417 5.155227 48 H 6.714879 8.126434 9.937835 8.087025 5.700775 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977605 4.533250 0.000000 45 H 4.538871 7.175538 6.084897 1.772508 0.000000 46 H 3.518085 6.438939 6.085561 4.762005 4.407698 47 H 4.912419 6.912921 6.010015 4.911737 4.850892 48 H 3.563364 5.175705 4.578553 4.426065 4.754452 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412628430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988092549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000013 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3635 725. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1365 733. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000182 0.000001169 0.000001030 2 9 0.000000101 0.000001823 0.000001158 3 9 -0.000000920 -0.000000026 -0.000000520 4 8 -0.000000150 0.000000170 -0.000000169 5 7 0.000001771 -0.000000035 0.000000802 6 7 0.000002656 -0.000001407 0.000000340 7 7 0.000001491 -0.000001140 0.000000250 8 7 -0.000000502 -0.000000165 0.000000493 9 7 0.000000522 -0.000003226 -0.000001510 10 6 0.000000854 -0.000001328 0.000000340 11 6 0.000001196 0.000000207 -0.000000366 12 6 0.000000162 -0.000000166 0.000000175 13 6 -0.000000031 0.000001144 -0.000000148 14 6 -0.000000487 0.000000887 0.000000587 15 6 -0.000001448 0.000001190 0.000000132 16 6 -0.000000239 0.000001016 0.000000321 17 6 0.000000512 0.000000677 0.000000635 18 6 -0.000000692 0.000000072 -0.000000238 19 6 -0.000001300 -0.000001779 -0.000001991 20 6 0.000000149 -0.000000568 -0.000000659 21 6 -0.000000098 -0.000000494 -0.000000399 22 6 0.000000590 -0.000001355 -0.000000582 23 6 0.000000856 -0.000002182 -0.000001373 24 6 -0.000000609 -0.000001350 -0.000000389 25 6 -0.000000701 -0.000000898 -0.000000422 26 6 -0.000000322 0.000000449 0.000000268 27 6 -0.000000452 0.000000223 -0.000000369 28 6 -0.000001090 0.000000766 0.000000166 29 6 -0.000000514 0.000000929 0.000000510 30 6 0.000000159 0.000001328 0.000000331 31 6 0.000000353 0.000000967 0.000000847 32 1 0.000001443 -0.000001989 -0.000000729 33 1 0.000001296 0.000000232 0.000000593 34 1 -0.000000388 -0.000000374 -0.000000296 35 1 -0.000000147 0.000001408 0.000000820 36 1 0.000000516 0.000000834 0.000000136 37 1 0.000000471 -0.000000328 0.000000022 38 1 0.000000430 -0.000001393 -0.000000611 39 1 -0.000001077 -0.000001900 -0.000001424 40 1 -0.000000983 -0.000000940 -0.000000931 41 1 -0.000000707 -0.000000126 -0.000000336 42 1 -0.000000620 0.000001181 0.000000581 43 1 0.000000026 0.000001962 0.000001123 44 1 0.000000864 0.000000694 0.000000761 45 1 0.000001124 0.000000363 0.000000679 46 1 -0.000001328 0.000000698 -0.000000148 47 1 -0.000001572 0.000001464 0.000000291 48 1 -0.000001344 0.000001319 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000000951 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 0.000000817 RMS 0.000000213 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= 1.55D-10 DEPred=-8.61D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00427 0.00503 0.00588 0.00817 Eigenvalues --- 0.00914 0.01000 0.01098 0.01499 0.01637 Eigenvalues --- 0.01740 0.01831 0.01915 0.01941 0.01970 Eigenvalues --- 0.02048 0.02091 0.02133 0.02160 0.02173 Eigenvalues --- 0.02202 0.02228 0.02329 0.02419 0.02504 Eigenvalues --- 0.02562 0.02610 0.02717 0.02843 0.03131 Eigenvalues --- 0.03460 0.03620 0.04421 0.04539 0.04838 Eigenvalues --- 0.04934 0.05079 0.05313 0.05427 0.05605 Eigenvalues --- 0.05985 0.06134 0.06743 0.07215 0.07382 Eigenvalues --- 0.07664 0.08236 0.08796 0.09457 0.09751 Eigenvalues --- 0.11783 0.12935 0.13503 0.14071 0.14197 Eigenvalues --- 0.14373 0.14651 0.14719 0.15214 0.15590 Eigenvalues --- 0.15831 0.15879 0.15939 0.16045 0.16358 Eigenvalues --- 0.16744 0.17080 0.18552 0.19225 0.19899 Eigenvalues --- 0.20962 0.21143 0.21532 0.21705 0.21964 Eigenvalues --- 0.22623 0.22722 0.23310 0.23449 0.23771 Eigenvalues --- 0.24479 0.24567 0.25172 0.26149 0.26369 Eigenvalues --- 0.27827 0.28495 0.29219 0.29810 0.30266 Eigenvalues --- 0.30823 0.31842 0.33135 0.33712 0.34028 Eigenvalues --- 0.34436 0.34526 0.34595 0.35033 0.35145 Eigenvalues --- 0.35379 0.35456 0.35570 0.35701 0.35832 Eigenvalues --- 0.35927 0.36028 0.36418 0.36653 0.37013 Eigenvalues --- 0.37585 0.38346 0.38733 0.39257 0.39976 Eigenvalues --- 0.40680 0.42018 0.42792 0.43465 0.44093 Eigenvalues --- 0.44640 0.45677 0.45968 0.46621 0.47350 Eigenvalues --- 0.47976 0.48476 0.49143 0.50760 0.51049 Eigenvalues --- 0.51549 0.52460 0.53765 0.54266 0.58571 Eigenvalues --- 0.60375 0.65203 1.27028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-2.31766343D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11050 0.52321 0.23698 0.10036 0.02896 Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.426055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926228 6.673688 2 9 0 -2.014833 10.809367 2.836359 3 9 0 2.403551 9.481219 -0.007313 4 8 0 1.073324 8.394743 4.462049 5 7 0 1.118727 11.163832 5.087798 6 7 0 2.143231 10.900676 5.930146 7 7 0 2.713899 12.533215 4.472633 8 7 0 -0.509837 7.358280 6.485079 9 7 0 3.787398 4.284629 11.983379 10 6 0 3.070920 11.746357 5.522162 11 6 0 1.479639 12.132297 4.227394 12 6 0 -0.105597 10.394862 5.142202 13 6 0 -0.065295 9.168648 4.189081 14 6 0 -1.364275 8.316388 4.369068 15 6 0 -1.369612 7.100456 3.431410 16 6 0 -1.497269 7.857337 5.797625 17 6 0 -2.208356 7.236623 8.038625 18 6 0 -0.889751 7.008705 7.764420 19 6 0 2.997208 4.747614 11.271980 20 6 0 0.110849 6.432129 8.681618 21 6 0 -0.107474 6.402889 10.064230 22 6 0 0.833234 5.848458 10.917196 23 6 0 2.017879 5.319982 10.391898 24 6 0 2.251840 5.352223 9.013041 25 6 0 1.301847 5.905462 8.168707 26 6 0 0.057831 9.654020 2.747343 27 6 0 1.183260 9.331008 1.991461 28 6 0 1.306135 9.807514 0.696393 29 6 0 0.343034 10.607140 0.103589 30 6 0 -0.785387 10.935820 0.846440 31 6 0 -0.906449 10.458289 2.140036 32 1 0 4.037444 11.801977 6.002466 33 1 0 0.820435 12.508981 3.458582 34 1 0 0.916331 7.957454 5.317649 35 1 0 -2.220436 8.952051 4.132482 36 1 0 -2.756604 7.023045 8.943965 37 1 0 -1.010515 6.831400 10.484950 38 1 0 0.658960 5.831184 11.986851 39 1 0 3.171046 4.943592 8.609179 40 1 0 1.477140 5.927189 7.099629 41 1 0 1.959026 8.713484 2.423638 42 1 0 0.474326 10.962671 -0.911104 43 1 0 -1.570785 11.558105 0.434474 44 1 0 -0.944905 11.045776 4.894985 45 1 0 -0.214876 10.059249 6.173894 46 1 0 -0.487702 6.482566 3.612501 47 1 0 -2.263827 6.495549 3.598424 48 1 0 -1.362000 7.422327 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651715 4.243819 4.788020 0.000000 5 N 5.467719 3.874767 5.517438 2.839275 0.000000 6 N 5.980947 5.183566 6.110323 3.095111 1.352187 7 N 7.656847 5.292443 5.429633 4.451803 2.190482 8 N 2.553376 5.242917 7.426025 2.770073 4.368849 9 N 9.349628 12.645398 13.141396 8.990530 10.099222 10 C 7.258065 5.827210 6.012598 4.043210 2.083043 11 C 6.608459 3.987036 5.080804 3.766891 1.344796 12 C 4.095296 3.022236 5.800696 2.419285 1.446805 13 C 4.035222 2.884877 4.878794 1.403529 2.488043 14 C 2.848383 2.997894 5.891184 2.440629 3.845752 15 C 3.718428 3.811354 5.632904 2.950480 5.044450 16 C 1.733991 4.213247 7.179882 2.946272 4.275535 17 C 1.718385 6.313915 9.541751 4.990246 5.932944 18 C 2.539957 6.324289 8.795396 4.084166 5.335107 19 C 8.192654 11.533651 12.246710 7.961032 9.107176 20 C 3.986522 7.605643 9.489519 4.752155 6.026639 21 C 4.705035 8.677396 10.826696 6.061864 6.995357 22 C 6.079276 9.900608 11.619284 6.943351 7.894086 23 C 6.761465 10.172625 11.207508 6.746069 7.943082 24 C 6.292606 9.280966 9.921613 5.599763 7.103962 25 C 4.975589 7.967597 8.991501 4.470800 6.097212 26 C 5.263409 2.374592 3.622209 2.357376 2.980397 27 C 6.428858 3.623147 2.346651 2.644331 3.598710 28 C 7.598819 4.075781 1.343872 4.028684 4.599909 29 C 7.840698 3.615033 2.350686 4.942084 5.074834 30 C 6.919827 2.342500 3.607504 4.794216 4.654756 31 C 5.596002 1.355226 4.064710 3.683676 3.645330 32 H 8.055205 6.902142 6.646275 4.771597 3.124541 33 H 6.773027 3.363718 4.866830 4.242388 2.133717 34 H 4.137098 4.783506 5.734885 0.973612 3.220971 35 H 2.847015 2.274166 6.228898 3.356793 4.117598 36 H 2.454659 7.224217 10.620508 6.052890 6.858158 37 H 4.432946 8.679506 11.347465 6.562146 7.241056 38 H 6.778575 10.754673 12.658054 7.960287 8.731864 39 H 7.115231 9.727596 9.768473 5.788745 7.436635 40 H 4.914429 7.362405 7.999875 3.634380 5.621241 41 H 6.572386 4.511610 2.587768 2.245258 3.715920 42 H 8.874971 4.501433 2.594888 5.985301 6.036766 43 H 7.357882 2.554768 4.505993 5.763639 5.389095 44 H 4.133562 2.332076 6.139424 3.359860 2.075979 45 H 3.537301 3.865444 6.737774 2.713015 2.044066 46 H 4.210344 4.653572 5.518543 2.610547 5.164433 47 H 3.469073 4.387684 6.610596 3.935653 5.954223 48 H 4.613157 3.478444 4.914699 3.343578 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420465 0.000000 9 N 9.116852 11.207269 7.625278 0.000000 10 C 1.319937 1.359457 5.744932 9.896365 0.000000 11 C 2.203772 1.320711 5.643261 11.272398 2.087475 12 C 2.435966 3.601449 3.344781 9.964540 3.472920 13 C 3.302849 4.373172 2.957475 9.972360 4.272884 14 C 4.627970 5.867185 2.474983 10.038553 5.724095 15 C 5.746774 6.875615 3.182857 10.375925 6.758252 16 C 4.746864 6.430660 1.302565 8.885691 6.005723 17 C 6.066900 8.062182 2.305054 7.760440 7.385191 18 C 5.264122 7.371728 1.379584 6.862648 6.569626 19 C 8.192963 10.340550 6.483005 1.159674 9.058048 20 C 5.627530 7.855869 2.463289 5.387986 6.854575 21 C 6.510485 8.763961 3.726257 4.831168 7.699689 22 C 7.218841 9.473926 4.871043 3.508475 8.300532 23 C 7.146125 9.356970 5.080083 2.595374 8.131514 24 C 6.348335 8.508551 4.247554 3.510072 7.330898 25 C 5.538163 7.718936 2.868359 4.832886 6.652058 26 C 4.004158 4.280314 4.423046 11.315670 4.599588 27 C 4.347257 4.330496 5.191419 11.492863 4.675791 28 C 5.411830 4.865309 6.542583 12.808396 5.491960 29 C 6.105377 5.330976 7.211511 13.891263 6.172529 30 C 5.867035 5.286392 6.683485 13.754276 6.114773 31 C 4.884791 4.780507 5.352266 12.531468 5.377487 32 H 2.098956 2.151016 6.376294 9.609598 1.080719 33 H 3.231882 2.148044 6.120378 12.211265 3.147164 34 H 3.246997 4.988276 1.938003 8.134164 4.363469 35 H 5.105910 6.106398 3.316771 10.932314 6.143110 36 H 6.937399 8.959977 3.347606 7.717572 8.244904 37 H 6.873962 9.084598 4.065372 5.634830 8.089757 38 H 8.036572 10.276355 5.828173 3.489839 9.088400 39 H 6.612146 8.655772 4.887885 3.492756 7.471098 40 H 5.152372 7.215973 2.524632 5.646796 6.236285 41 H 4.136828 4.399837 4.942384 10.693286 4.476101 42 H 7.042144 6.038784 8.286358 14.894307 6.981646 43 H 6.665474 5.967921 7.441368 14.662564 6.889517 44 H 3.260244 3.972116 4.039222 10.879023 4.124441 45 H 2.515568 4.194344 2.734790 9.116719 3.750673 46 H 5.640300 6.899307 3.003177 9.652928 6.634613 47 H 6.653137 7.873717 3.486196 10.574165 7.728602 48 H 6.077402 6.861579 4.185592 11.333111 6.940689 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342380 1.553597 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837057 3.921435 2.559829 1.535487 0.000000 16 C 5.440854 2.967383 2.521409 1.506384 2.487597 17 C 7.217645 4.773398 4.810864 3.917144 4.684918 18 C 6.661513 4.353962 4.257714 3.669281 4.360466 19 C 10.318079 8.893423 8.893364 8.911166 9.277905 20 C 7.362446 5.317666 5.263312 4.931989 5.495736 21 C 8.331488 6.337366 6.493734 6.138070 6.787776 22 C 9.200974 7.409571 7.556358 7.334692 7.902976 23 C 9.203176 7.604135 7.591231 7.529402 7.943147 24 C 8.334753 6.780052 6.573036 6.590072 6.879378 25 C 7.371501 5.594224 5.324930 5.230490 5.568365 26 C 3.217754 2.512151 1.526222 2.538037 3.004368 27 C 3.596450 3.566526 2.532742 3.629380 3.683201 28 C 4.231156 4.701403 3.806290 4.779444 4.687015 29 C 4.541336 5.062998 4.350544 5.133883 5.128779 30 C 4.241785 4.382730 3.848984 4.427803 4.661910 31 C 3.585077 3.107795 2.563064 3.125048 3.627286 32 H 3.130872 4.459239 5.201467 6.632939 7.612548 33 H 1.080514 2.856854 3.532134 4.814538 5.835168 34 H 4.351469 2.648787 1.924642 2.495957 3.085106 35 H 4.879910 2.752050 2.166737 1.092269 2.154949 36 H 8.142251 5.731526 5.869896 4.953888 5.684893 37 H 8.570728 6.485529 6.781897 6.303519 7.067798 38 H 10.029293 8.262017 8.512839 8.264402 8.883790 39 H 8.587106 7.243802 6.918257 7.065652 7.216574 40 H 6.837624 5.128028 4.621412 4.608457 4.789195 41 H 3.895078 3.805298 2.724305 3.871267 3.833705 42 H 5.364964 6.107474 5.433378 6.185748 6.097068 43 H 4.901124 5.065828 4.698200 5.102196 5.375195 44 H 2.739456 1.090524 2.189892 2.811053 4.229418 45 H 3.310252 1.090397 2.180602 2.759724 4.196318 46 H 6.013982 4.218062 2.779552 2.168796 1.091947 47 H 6.795739 4.716551 3.511108 2.172221 1.092441 48 H 5.800290 4.242882 2.824221 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750362 10.265583 6.752704 27 C 4.883014 7.242769 6.558774 10.508375 7.369652 28 C 6.138798 8.536363 7.912791 11.845057 8.751329 29 C 6.585604 8.990815 8.553176 12.888430 9.542914 30 C 5.873505 8.211968 7.955600 12.700149 9.081657 31 C 4.526807 6.845980 6.598000 11.456123 7.748365 32 H 6.799647 7.999901 7.096280 8.866449 7.171560 33 H 5.699182 7.612367 7.191524 11.226145 8.044362 34 H 2.462898 4.205588 3.185709 7.077230 3.780437 35 H 2.119922 4.266239 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610869 2.939438 37 H 4.822913 2.753822 2.728975 4.585130 2.160759 38 H 6.860112 5.077918 4.649084 2.674428 3.403840 39 H 6.179638 5.875500 4.633399 2.675656 3.403791 40 H 3.777273 4.022339 2.685851 4.594618 2.150442 41 H 4.905380 7.146766 6.288541 9.751877 6.912500 42 H 7.650970 10.058721 9.631162 13.907531 10.615001 43 H 6.516477 8.769539 8.653840 13.590470 9.854893 44 H 3.359466 5.097884 4.953246 9.791484 6.061266 45 H 2.575758 3.926627 3.505859 8.032523 4.421627 46 H 2.772001 4.808308 4.204391 8.591990 5.104583 47 H 2.697881 4.501961 4.416666 9.466638 5.610880 48 H 3.440267 5.717017 5.413291 10.251246 6.539402 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008372 9.045996 9.003605 7.910632 6.707492 27 C 8.683863 9.587462 9.346244 8.140957 7.064474 28 C 10.067082 10.970988 10.707351 9.482121 8.429799 29 C 10.820954 11.824527 11.687962 10.518366 9.384627 30 C 10.294400 11.398303 11.424172 10.348655 9.125603 31 C 8.937420 10.065564 10.151213 9.126056 7.870812 32 H 7.926438 8.358584 8.084679 7.338342 6.851641 33 H 9.043227 9.999682 10.059148 9.171702 8.125485 34 H 5.098517 5.984120 5.823888 4.714524 3.533812 35 H 6.793267 8.061609 8.386628 7.535242 6.162735 36 H 2.942359 4.261482 5.271871 5.280240 4.280309 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245479 9.034175 8.660976 7.402976 6.428273 42 H 11.899079 12.891574 12.727151 11.537995 10.426079 43 H 11.020424 12.176487 12.285886 11.256875 10.001137 44 H 6.998484 8.151129 8.472241 7.719722 6.495228 45 H 5.339965 6.428702 6.725876 6.025076 4.851152 46 H 6.463416 7.450204 7.320504 6.160244 4.928950 47 H 6.816531 7.973389 8.115803 7.142585 5.826639 48 H 7.844930 8.947023 8.939316 7.825659 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571972 5.508195 6.292245 7.062085 7.112983 33 H 3.039446 3.519034 3.894036 3.885986 3.446271 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757148 4.038901 4.997522 5.053976 4.097898 36 H 7.296656 8.317844 9.606330 10.030241 9.206813 37 H 8.305366 9.121406 10.489994 11.129284 10.478445 38 H 10.017182 10.603371 11.987681 12.810990 12.339052 39 H 8.138880 8.185042 9.473533 10.602759 10.574511 40 H 5.903059 6.145383 7.489166 8.493098 8.325129 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987476 4.922261 4.980830 4.053178 45 H 3.461189 4.469660 5.690331 6.120461 5.429145 46 H 3.332300 3.678791 4.772507 5.478566 5.250826 47 H 4.011281 4.743898 5.668821 5.992894 5.429107 48 H 2.669410 3.205991 3.958336 4.274005 3.879749 31 32 33 34 35 31 C 0.000000 32 H 6.416069 0.000000 33 H 2.987647 4.161771 0.000000 34 H 4.435530 4.999068 4.917492 0.000000 35 H 2.822260 7.126007 4.727874 3.497592 0.000000 36 H 7.843304 8.811906 8.542841 5.245354 5.211421 37 H 9.099601 8.383388 9.217220 5.628652 6.805507 38 H 10.991832 9.103702 10.832840 7.004678 8.928709 39 H 9.428026 7.388034 9.449293 5.000128 8.073206 40 H 7.128108 6.501697 7.550395 2.758974 5.623684 41 H 3.366856 5.163974 4.095522 3.167664 4.521610 42 H 3.386797 7.822895 4.648121 6.929940 6.061526 43 H 2.135387 7.906595 3.970810 6.557121 4.570429 44 H 2.817156 5.159666 2.705670 3.630506 2.567504 45 H 4.112118 4.598773 3.800786 2.535809 3.068472 46 H 4.260267 7.381397 6.168679 2.655962 3.061226 47 H 4.435389 8.581586 6.759704 3.899526 2.514260 48 H 3.079919 7.835956 5.637727 3.749937 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458309 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746268 4.297257 4.956165 2.472959 0.000000 41 H 8.222494 8.794610 10.072382 7.344522 5.464481 42 H 11.094231 12.212379 13.882489 11.581771 9.514913 43 H 9.715162 11.120598 13.085366 11.535274 9.242367 44 H 5.988226 7.000927 8.947564 8.244571 6.076733 45 H 4.832412 5.444011 7.240897 6.600382 4.560024 46 H 5.819326 6.901129 8.477552 6.381354 4.040930 47 H 5.394061 7.007698 8.907849 7.553416 5.155221 48 H 6.714877 8.126435 9.937838 8.087028 5.700778 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469895 5.977608 4.533251 0.000000 45 H 4.538871 7.175539 6.084899 1.772508 0.000000 46 H 3.518077 6.438931 6.085558 4.762005 4.407701 47 H 4.912417 6.912923 6.010022 4.911741 4.850897 48 H 3.563368 5.175706 4.578554 4.426067 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411900216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987364411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000011 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3585 3396. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000042 0.000001291 0.000000851 2 9 0.000000332 0.000001619 0.000001079 3 9 -0.000001073 0.000000098 -0.000000351 4 8 -0.000000352 -0.000000122 -0.000000344 5 7 0.000001160 -0.000000367 0.000000260 6 7 0.000001244 -0.000000835 0.000000038 7 7 0.000001611 -0.000001066 0.000000254 8 7 -0.000000165 0.000000182 -0.000000079 9 7 -0.000000383 -0.000002824 -0.000001784 10 6 0.000001547 -0.000001244 -0.000000200 11 6 0.000001335 -0.000000252 0.000000243 12 6 0.000000762 0.000000274 0.000000421 13 6 0.000000042 0.000000379 0.000000265 14 6 -0.000000427 0.000001093 0.000000363 15 6 -0.000001328 0.000001184 0.000000245 16 6 -0.000000213 0.000000777 0.000000365 17 6 0.000000041 0.000000680 0.000000451 18 6 -0.000000153 0.000000224 0.000000078 19 6 0.000000033 -0.000002491 -0.000001397 20 6 -0.000000031 -0.000000472 -0.000000276 21 6 0.000000235 -0.000000651 -0.000000349 22 6 0.000000321 -0.000001318 -0.000000595 23 6 -0.000000211 -0.000001688 -0.000001199 24 6 -0.000000568 -0.000001637 -0.000001126 25 6 -0.000000492 -0.000000974 -0.000000718 26 6 -0.000000313 0.000000610 0.000000379 27 6 -0.000000534 0.000000297 -0.000000008 28 6 -0.000000634 0.000000481 -0.000000114 29 6 -0.000000492 0.000001025 0.000000408 30 6 -0.000000152 0.000001391 0.000000749 31 6 -0.000000004 0.000001212 0.000000710 32 1 0.000001677 -0.000001855 -0.000000373 33 1 0.000001335 0.000000128 0.000000643 34 1 -0.000000315 -0.000000238 -0.000000181 35 1 -0.000000108 0.000001440 0.000000748 36 1 0.000000292 0.000000824 0.000000551 37 1 0.000000585 -0.000000333 0.000000024 38 1 0.000000495 -0.000001473 -0.000000605 39 1 -0.000000818 -0.000001939 -0.000001445 40 1 -0.000000754 -0.000000802 -0.000000821 41 1 -0.000000716 -0.000000176 -0.000000408 42 1 -0.000000603 0.000001158 0.000000429 43 1 0.000000035 0.000001852 0.000001098 44 1 0.000001011 0.000000774 0.000000827 45 1 0.000000937 0.000000071 0.000000484 46 1 -0.000001425 0.000000698 -0.000000137 47 1 -0.000001455 0.000001590 0.000000309 48 1 -0.000001352 0.000001407 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002824 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000060 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 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 195 196 197 198 199 200 201 202 203 204 205 DE= -4.87D-11 DEPred=-3.43D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00004 0.00184 0.00289 0.00352 Eigenvalues --- 0.00513 0.00644 0.00826 0.01034 0.01164 Eigenvalues --- 0.01385 0.01519 0.01645 0.01708 0.01843 Eigenvalues --- 0.01929 0.01992 0.02045 0.02067 0.02112 Eigenvalues --- 0.02148 0.02185 0.02226 0.02260 0.02336 Eigenvalues --- 0.02469 0.02523 0.02584 0.02736 0.02968 Eigenvalues --- 0.03216 0.03371 0.03733 0.03922 0.04515 Eigenvalues --- 0.04600 0.04924 0.05155 0.05346 0.05432 Eigenvalues --- 0.05607 0.05703 0.06196 0.06506 0.06634 Eigenvalues --- 0.07307 0.07746 0.09001 0.10113 0.10277 Eigenvalues --- 0.10728 0.11632 0.12602 0.13107 0.13965 Eigenvalues --- 0.14034 0.14350 0.14394 0.14737 0.15096 Eigenvalues --- 0.15313 0.15526 0.15643 0.15801 0.16012 Eigenvalues --- 0.16216 0.16799 0.17197 0.17789 0.18689 Eigenvalues --- 0.20014 0.20737 0.21066 0.21190 0.22023 Eigenvalues --- 0.22198 0.22364 0.22890 0.23480 0.23595 Eigenvalues --- 0.23871 0.24047 0.24274 0.25087 0.25549 Eigenvalues --- 0.26184 0.26948 0.28608 0.29333 0.29506 Eigenvalues --- 0.30410 0.32250 0.32602 0.33053 0.33665 Eigenvalues --- 0.34076 0.34445 0.34618 0.34725 0.35127 Eigenvalues --- 0.35241 0.35406 0.35554 0.35606 0.35741 Eigenvalues --- 0.35837 0.36003 0.36064 0.36378 0.36688 Eigenvalues --- 0.37189 0.38509 0.38633 0.39229 0.41201 Eigenvalues --- 0.41449 0.42314 0.42711 0.43383 0.44606 Eigenvalues --- 0.45189 0.45790 0.46007 0.46491 0.47710 Eigenvalues --- 0.48229 0.49079 0.50520 0.50940 0.51670 Eigenvalues --- 0.52245 0.53590 0.55371 0.57828 0.59834 Eigenvalues --- 0.65407 0.81611 1.13342 Eigenvalue 1 is 4.77D-11 Eigenvector: D6 D7 D5 D32 D38 1 0.30987 0.30051 0.29554 -0.17398 -0.16454 D59 D39 D31 D35 D62 1 -0.15809 -0.15420 -0.15114 -0.15067 -0.14256 Eigenvalue 2 is 4.38D-05 Eigenvector: D17 D18 D12 D58 D19 1 -0.24794 -0.20409 0.19954 -0.18569 -0.18496 D55 D57 D54 D75 D72 1 -0.17986 -0.16926 -0.16342 0.16298 -0.15978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-2.47981874D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.72029 0.21573 -0.02637 0.03536 0.05499 Iteration 1 RMS(Cart)= 0.00004664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00001 0.00001 2.19148 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 -0.00001 -0.00001 2.78687 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 -0.00001 -0.00001 2.64488 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00001 0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 -0.00001 -0.00001 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 -0.00001 -0.00001 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93050 A19 1.91785 0.00000 0.00000 0.00001 0.00000 1.91786 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91445 0.00000 0.00000 -0.00001 -0.00001 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3.13906 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 -0.00001 -0.00001 0.01635 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00001 0.00001 0.00694 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 -0.00002 -0.00002 3.14084 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 -0.00002 -0.00002 -0.00458 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D104 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D105 -0.02329 0.00000 0.00000 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-0.00866 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.419713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992066 7.926281 6.673723 2 9 0 -2.014857 10.809318 2.836321 3 9 0 2.403547 9.481199 -0.007336 4 8 0 1.073329 8.394781 4.462086 5 7 0 1.118729 11.163855 5.087806 6 7 0 2.143181 10.900717 5.930219 7 7 0 2.713941 12.533218 4.472692 8 7 0 -0.509830 7.358266 6.485080 9 7 0 3.787407 4.284561 11.983337 10 6 0 3.070899 11.746383 5.522266 11 6 0 1.479692 12.132292 4.227397 12 6 0 -0.105610 10.394903 5.142177 13 6 0 -0.065294 9.168668 4.189082 14 6 0 -1.364268 8.316399 4.369078 15 6 0 -1.369618 7.100470 3.431410 16 6 0 -1.497259 7.857349 5.797638 17 6 0 -2.208332 7.236651 8.038648 18 6 0 -0.889738 7.008706 7.764425 19 6 0 2.997209 4.747581 11.271961 20 6 0 0.110855 6.432118 8.681617 21 6 0 -0.107470 6.402872 10.064230 22 6 0 0.833232 5.848425 10.917192 23 6 0 2.017884 5.319961 10.391892 24 6 0 2.251853 5.352234 9.013039 25 6 0 1.301853 5.905467 8.168705 26 6 0 0.057830 9.654013 2.747328 27 6 0 1.183259 9.331002 1.991443 28 6 0 1.306124 9.807490 0.696364 29 6 0 0.343016 10.607095 0.103554 30 6 0 -0.785410 10.935768 0.846400 31 6 0 -0.906463 10.458257 2.140004 32 1 0 4.037396 11.802009 6.002621 33 1 0 0.820534 12.508953 3.458537 34 1 0 0.916308 7.957455 5.317660 35 1 0 -2.220431 8.952065 4.132503 36 1 0 -2.756580 7.023086 8.943991 37 1 0 -1.010517 6.831374 10.484949 38 1 0 0.658950 5.831137 11.986844 39 1 0 3.171063 4.943618 8.609171 40 1 0 1.477152 5.927215 7.099630 41 1 0 1.959035 8.713492 2.423626 42 1 0 0.474305 10.962620 -0.911141 43 1 0 -1.570815 11.558037 0.434423 44 1 0 -0.944895 11.045830 4.894923 45 1 0 -0.214933 10.059319 6.173870 46 1 0 -0.487688 6.482600 3.612459 47 1 0 -2.263814 6.495542 3.598459 48 1 0 -1.362060 7.422351 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898213 0.000000 3 F 8.727368 5.419647 0.000000 4 O 4.651695 4.243818 4.788059 0.000000 5 N 5.467692 3.874821 5.517477 2.839253 0.000000 6 N 5.980872 5.183612 6.110431 3.095111 1.352184 7 N 7.656821 5.292548 5.429715 4.451783 2.190483 8 N 2.553374 5.242929 7.426040 2.770066 4.368878 9 N 9.349618 12.645418 13.141398 8.990514 10.099251 10 C 7.258000 5.827289 6.012729 4.043204 2.083041 11 C 6.608454 3.987133 5.080823 3.766855 1.344793 12 C 4.095285 3.022240 5.800707 2.419279 1.446806 13 C 4.035215 2.884873 4.878808 1.403529 2.488049 14 C 2.848386 2.997875 5.891196 2.440630 3.845758 15 C 3.718453 3.811301 5.632905 2.950513 5.044464 16 C 1.733991 4.213244 7.179895 2.946261 4.275539 17 C 1.718386 6.313920 9.541765 4.990227 5.932937 18 C 2.539952 6.324299 8.795409 4.084150 5.335119 19 C 8.192639 11.533667 12.246719 7.961017 9.107197 20 C 3.986512 7.605656 9.489532 4.752141 6.026659 21 C 4.705019 8.677417 10.826714 6.061849 6.995379 22 C 6.079261 9.900633 11.619304 6.943340 7.894115 23 C 6.761455 10.172644 11.207523 6.746058 7.943104 24 C 6.292599 9.280971 9.921619 5.599749 7.103968 25 C 4.975581 7.967599 8.991509 4.470787 6.097222 26 C 5.263411 2.374590 3.622213 2.357392 2.980430 27 C 6.428866 3.623145 2.346653 2.644365 3.598746 28 C 7.598829 4.075780 1.343874 4.028722 4.599957 29 C 7.840705 3.615034 2.350686 4.942114 5.074887 30 C 6.919829 2.342502 3.607503 4.794237 4.654814 31 C 5.596003 1.355226 4.064711 3.683690 3.645382 32 H 8.055121 6.902221 6.646443 4.771597 3.124539 33 H 6.773051 3.363830 4.866775 4.242337 2.133712 34 H 4.137059 4.783502 5.734916 0.973611 3.220995 35 H 2.847007 2.274145 6.228918 3.356792 4.117598 36 H 2.454655 7.224219 10.620521 6.052869 6.858145 37 H 4.432922 8.679530 11.347486 6.562129 7.241079 38 H 6.778554 10.754701 12.658077 7.960275 8.731896 39 H 7.115222 9.727589 9.768465 5.788724 7.436628 40 H 4.914424 7.362395 7.999873 3.634363 5.621237 41 H 6.572399 4.511609 2.587767 2.245299 3.715945 42 H 8.874978 4.501433 2.594888 5.985331 6.036815 43 H 7.357884 2.554773 4.505991 5.763657 5.389155 44 H 4.133597 2.332080 6.139403 3.359857 2.075976 45 H 3.537255 3.865418 6.737801 2.713026 2.044062 46 H 4.210399 4.653506 5.518492 2.610571 5.164434 47 H 3.469094 4.387653 6.610610 3.935668 5.954234 48 H 4.613158 3.478360 4.914737 3.343650 5.238700 6 7 8 9 10 6 N 0.000000 7 N 2.261682 0.000000 8 N 4.460415 6.420477 0.000000 9 N 9.116865 11.207249 7.625269 0.000000 10 C 1.319938 1.359460 5.744929 9.896343 0.000000 11 C 2.203769 1.320712 5.643285 11.272401 2.087475 12 C 2.435963 3.601453 3.344840 9.964604 3.472920 13 C 3.302864 4.373188 2.957495 9.972372 4.272903 14 C 4.627965 5.867204 2.474984 10.038546 5.724102 15 C 5.746797 6.875643 3.182859 10.375919 6.758282 16 C 4.746837 6.430663 1.302565 8.885684 6.005704 17 C 6.066838 8.062160 2.305053 7.760431 7.385130 18 C 5.264092 7.371719 1.379582 6.862642 6.569590 19 C 8.192964 10.340524 6.482996 1.159679 9.058017 20 C 5.627514 7.855858 2.463285 5.387985 6.854544 21 C 6.510460 8.763948 3.726256 4.831177 7.699648 22 C 7.218831 9.473917 4.871042 3.508487 8.300500 23 C 7.146122 9.356949 5.080079 2.595373 8.131482 24 C 6.348327 8.508513 4.247544 3.510060 7.330858 25 C 5.538156 7.718910 2.868347 4.832879 6.652027 26 C 4.004217 4.280376 4.423063 11.315680 4.599660 27 C 4.347345 4.330562 5.191437 11.492871 4.675891 28 C 5.411936 4.865408 6.542601 12.808406 5.492092 29 C 6.105475 5.331097 7.211527 13.891274 6.172662 30 C 5.867119 5.286520 6.683501 13.754292 6.114895 31 C 4.884857 4.780609 5.352285 12.531485 5.377581 32 H 2.098957 2.151019 6.376276 9.609551 1.080719 33 H 3.231877 2.148043 6.120410 12.211272 3.147163 34 H 3.247035 4.988292 1.937980 8.134162 4.363497 35 H 5.105893 6.106424 3.316771 10.932305 6.143113 36 H 6.937327 8.959947 3.347607 7.717570 8.244831 37 H 6.873931 9.084593 4.065372 5.634847 8.089715 38 H 8.036560 10.276349 5.828171 3.489864 9.088367 39 H 6.612137 8.655717 4.887868 3.492740 7.471053 40 H 5.152363 7.215935 2.524614 5.646785 6.236251 41 H 4.136914 4.399870 4.942403 10.693290 4.476186 42 H 7.042242 6.038907 8.286373 14.894316 6.981784 43 H 6.665553 5.968058 7.441385 14.662584 6.889639 44 H 3.260231 3.972112 4.039309 10.879111 4.124431 45 H 2.515555 4.194339 2.734869 9.116822 3.750662 46 H 5.640323 6.899304 3.003204 9.652948 6.634630 47 H 6.653140 7.873744 3.486163 10.574114 7.728618 48 H 6.077457 6.861640 4.185604 11.333129 6.940760 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553599 0.000000 14 C 4.761221 2.549918 1.564000 0.000000 15 C 5.837071 3.921445 2.559838 1.535491 0.000000 16 C 5.440867 2.967405 2.521415 1.506385 2.487608 17 C 7.217649 4.773421 4.810869 3.917147 4.684937 18 C 6.661524 4.354007 4.257725 3.669281 4.360473 19 C 10.318077 8.893480 8.893375 8.911158 9.277904 20 C 7.362457 5.317721 5.263326 4.931986 5.495741 21 C 8.331504 6.337423 6.493749 6.138068 6.787781 22 C 9.200992 7.409635 7.556376 7.334691 7.902980 23 C 9.203179 7.604194 7.591246 7.529401 7.943153 24 C 8.334734 6.780097 6.573043 6.590066 6.879387 25 C 7.371492 5.594271 5.324939 5.230484 5.568371 26 C 3.217788 2.512156 1.526228 2.538041 3.004357 27 C 3.596468 3.566537 2.532756 3.629389 3.683199 28 C 4.231197 4.701415 3.806305 4.779454 4.687006 29 C 4.541403 5.063004 4.350555 5.133888 5.128758 30 C 4.241874 4.382735 3.848991 4.427802 4.661876 31 C 3.585156 3.107800 2.563070 3.125046 3.627254 32 H 3.130872 4.459239 5.201488 6.632942 7.612581 33 H 1.080513 2.856850 3.532123 4.814557 5.835168 34 H 4.351476 2.648823 1.924647 2.495932 3.085096 35 H 4.879935 2.752035 2.166734 1.092270 2.154952 36 H 8.142251 5.731543 5.869898 4.953889 5.684910 37 H 8.570754 6.485585 6.781912 6.303516 7.067798 38 H 10.029317 8.262081 8.512857 8.264399 8.883791 39 H 8.587066 7.243834 6.918254 7.065640 7.216578 40 H 6.837595 5.128060 4.621412 4.608447 4.789203 41 H 3.895068 3.805315 2.724321 3.871281 3.833719 42 H 5.365026 6.107475 5.433387 6.185754 6.097049 43 H 4.901225 5.065831 4.698206 5.102194 5.375156 44 H 2.739455 1.090523 2.189897 2.811082 4.229435 45 H 3.310246 1.090394 2.180605 2.759713 4.196329 46 H 6.013963 4.218073 2.779545 2.168798 1.091944 47 H 6.795760 4.716559 3.511115 2.172224 1.092442 48 H 5.800323 4.242890 2.824245 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226551 1.365960 0.000000 19 C 7.735575 6.614185 5.702968 0.000000 20 C 3.596477 2.537580 1.474747 4.228308 0.000000 21 C 4.717078 3.035093 2.503613 3.719897 1.400051 22 C 5.973005 4.411836 3.775554 2.453674 2.420810 23 C 6.316782 5.203110 4.267283 1.435695 2.792614 24 C 5.538072 4.938999 3.764642 2.454362 2.420715 25 C 4.155338 3.756377 2.486695 3.720904 1.399613 26 C 3.866612 6.243172 5.750374 10.265593 6.752718 27 C 4.883026 7.242781 6.558788 10.508386 7.369667 28 C 6.138811 8.536378 7.912806 11.845071 8.751346 29 C 6.585613 8.990828 8.553189 12.888443 9.542929 30 C 5.873512 8.211980 7.955613 12.700165 9.081672 31 C 4.526814 6.845992 6.598015 11.456139 7.748382 32 H 6.799615 7.999814 7.096221 8.866391 7.171504 33 H 5.699208 7.612399 7.191552 11.226149 8.044385 34 H 2.462865 4.205557 3.185684 7.077227 3.780424 35 H 2.119919 4.266235 4.328770 9.791492 5.699076 36 H 3.490190 1.079737 2.208321 6.610858 2.939433 37 H 4.822906 2.753797 2.728971 4.585134 2.160761 38 H 6.860105 5.077896 4.649078 2.674436 3.403838 39 H 6.179625 5.875490 4.633388 2.675651 3.403785 40 H 3.777264 4.022334 2.685841 4.594612 2.150436 41 H 4.905395 7.146781 6.288557 9.751887 6.912517 42 H 7.650979 10.058733 9.631173 13.907542 10.615015 43 H 6.516484 8.769552 8.653855 13.590488 9.854910 44 H 3.359525 5.097953 4.953328 9.791565 6.061353 45 H 2.575768 3.926639 3.505919 8.032618 4.421710 46 H 2.772034 4.808363 4.204433 8.592018 5.104621 47 H 2.697872 4.501956 4.416639 9.466592 5.610844 48 H 3.440272 5.717024 5.413301 10.251268 6.539417 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407735 1.399505 0.000000 24 C 2.788414 2.425797 1.398935 0.000000 25 C 2.413839 2.788734 2.407919 1.386169 0.000000 26 C 8.008389 9.046017 9.003620 7.910637 6.707498 27 C 8.683882 9.587484 9.346260 8.140964 7.064483 28 C 10.067104 10.971014 10.707370 9.482130 8.429809 29 C 10.820975 11.824551 11.687979 10.518372 9.384633 30 C 10.294423 11.398329 11.424192 10.348662 9.125609 31 C 8.937443 10.065591 10.151233 9.126064 7.870819 32 H 7.926365 8.358519 8.084619 7.338282 6.851592 33 H 9.043263 9.999717 10.059158 9.171684 8.125477 34 H 5.098507 5.984117 5.823888 4.714518 3.533802 35 H 6.793260 8.061603 8.386623 7.535233 6.162725 36 H 2.942343 4.261466 5.271864 5.280238 4.280306 37 H 1.084487 2.133643 3.385888 3.872652 3.401374 38 H 2.147260 1.083896 2.156821 3.407376 3.872600 39 H 3.872389 3.407505 2.156282 1.083985 2.147814 40 H 3.395015 3.872288 3.391185 2.142871 1.083570 41 H 8.245498 9.034197 8.660992 7.402983 6.428284 42 H 11.899098 12.891597 12.727167 11.538000 10.426084 43 H 11.020448 12.176516 12.285907 11.256883 10.001144 44 H 6.998577 8.151226 8.472326 7.719787 6.495295 45 H 5.340042 6.428793 6.725971 6.025161 4.851236 46 H 6.463457 7.450243 7.320541 6.160282 4.928988 47 H 6.816495 7.973349 8.115766 7.142554 5.826605 48 H 7.844942 8.947040 8.939342 7.825691 6.543538 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405878 1.385412 0.000000 29 C 2.824754 2.428693 1.385052 0.000000 30 C 2.442842 2.786046 2.381183 1.390392 0.000000 31 C 1.394816 2.379015 2.720870 2.393842 1.384226 32 H 5.572052 5.508314 6.292402 7.062242 7.113118 33 H 3.039444 3.518992 3.894009 3.886000 3.446336 34 H 3.197171 3.608547 4.993092 5.876748 5.635456 35 H 2.757157 4.038916 4.997539 5.053990 4.097906 36 H 7.296664 8.317856 9.606343 10.030251 9.206822 37 H 8.305386 9.121427 10.490018 11.129307 10.478470 38 H 10.017204 10.603395 11.987709 12.811018 12.339081 39 H 8.138872 8.185036 9.473529 10.602751 10.574504 40 H 5.903053 6.145381 7.489166 8.493093 8.325123 41 H 2.145680 1.081632 2.146289 3.402937 3.867574 42 H 3.907723 3.404378 2.147165 1.083162 2.162533 43 H 3.409885 3.868968 3.377840 2.162524 1.083422 44 H 2.748595 3.987464 4.922242 4.980805 4.053158 45 H 3.461194 4.469685 5.690352 6.120466 5.429139 46 H 3.332252 3.678743 4.772449 5.478498 5.250755 47 H 4.011284 4.743906 5.668828 5.992895 5.429099 48 H 2.669413 3.206023 3.958353 4.273991 3.879703 31 32 33 34 35 31 C 0.000000 32 H 6.416169 0.000000 33 H 2.987709 4.161771 0.000000 34 H 4.435539 4.999096 4.917484 0.000000 35 H 2.822265 7.126004 4.727912 3.497568 0.000000 36 H 7.843314 8.811803 8.542873 5.245324 5.211414 37 H 9.099627 8.383311 9.217272 5.628639 6.805497 38 H 10.991861 9.103633 10.832883 7.004675 8.928701 39 H 9.428021 7.387974 9.449249 5.000117 8.073191 40 H 7.128103 6.501652 7.550363 2.758956 5.623672 41 H 3.366856 5.164081 4.095455 3.167698 4.521628 42 H 3.386796 7.823062 4.648129 6.929960 6.061541 43 H 2.135388 7.906730 3.970901 6.557131 4.570436 44 H 2.817143 5.159654 2.705674 3.630543 2.567514 45 H 4.112109 4.598760 3.800780 2.535870 3.068423 46 H 4.260204 7.381421 6.168636 2.655958 3.061225 47 H 4.435381 8.581599 6.759726 3.899489 2.514277 48 H 3.079874 7.836038 5.637732 3.749962 2.474129 36 37 38 39 40 36 H 0.000000 37 H 2.336672 0.000000 38 H 4.727107 2.458309 0.000000 39 H 6.290726 4.956589 4.301986 0.000000 40 H 4.746270 4.297253 4.956162 2.472956 0.000000 41 H 8.222509 8.794631 10.072405 7.344517 5.464483 42 H 11.094240 12.212401 13.882515 11.581762 9.514907 43 H 9.715171 11.120626 13.085398 11.535269 9.242361 44 H 5.988291 7.001024 8.947664 8.244619 6.076781 45 H 4.832417 5.444078 7.240985 6.600458 4.560095 46 H 5.819384 6.901167 8.477588 6.381383 4.040967 47 H 5.394056 7.007659 8.907805 7.553382 5.155194 48 H 6.714881 8.126437 9.937849 8.087061 5.700811 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519440 0.000000 44 H 4.469890 5.977577 4.533231 0.000000 45 H 4.538912 7.175540 6.084884 1.772500 0.000000 46 H 3.518048 6.438864 6.085485 4.762018 4.407737 47 H 4.912432 6.912928 6.010010 4.911771 4.850893 48 H 3.563427 5.175694 4.578492 4.426060 4.754463 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321899 0.0729797 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5372534136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4948000469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000044 0.000004 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000791 0.000001114 0.000000069 2 9 0.000000496 0.000002673 0.000000437 3 9 -0.000002360 0.000000312 -0.000000043 4 8 0.000000623 0.000000035 -0.000005339 5 7 -0.000001311 -0.000002958 0.000000815 6 7 0.000003756 -0.000000075 0.000000573 7 7 0.000001278 -0.000004230 0.000002844 8 7 -0.000000288 0.000001494 -0.000001345 9 7 -0.000007305 0.000001941 -0.000007419 10 6 0.000001025 -0.000000408 -0.000001878 11 6 0.000002232 0.000001955 -0.000001465 12 6 0.000000982 0.000001173 -0.000000980 13 6 -0.000000230 0.000000357 0.000000446 14 6 -0.000001959 0.000002380 -0.000000082 15 6 -0.000003120 0.000003242 0.000002160 16 6 0.000000740 0.000000461 -0.000000163 17 6 -0.000002513 0.000002359 -0.000001332 18 6 -0.000000268 -0.000000747 0.000000509 19 6 0.000009151 -0.000008952 0.000005989 20 6 -0.000001065 0.000001421 0.000003514 21 6 0.000000097 -0.000003024 -0.000000896 22 6 0.000000037 0.000000146 -0.000001740 23 6 -0.000003056 0.000000801 -0.000001506 24 6 -0.000001842 -0.000002655 -0.000003633 25 6 0.000004265 -0.000002041 -0.000000677 26 6 0.000000627 0.000000083 0.000000273 27 6 -0.000000902 0.000000370 0.000000610 28 6 0.000002643 -0.000001816 0.000003592 29 6 -0.000001298 0.000001847 -0.000000837 30 6 -0.000000633 0.000001810 0.000002269 31 6 0.000000045 0.000000201 0.000001924 32 1 0.000001506 -0.000001650 -0.000000359 33 1 0.000000754 0.000000622 0.000000094 34 1 -0.000000685 0.000000254 0.000001101 35 1 0.000000245 0.000000622 0.000000585 36 1 0.000000580 0.000000751 0.000001145 37 1 0.000001541 -0.000000437 0.000000133 38 1 0.000000778 -0.000001796 0.000000206 39 1 -0.000000225 -0.000002123 -0.000001199 40 1 -0.000000611 -0.000001301 -0.000001204 41 1 -0.000000915 0.000000005 -0.000000321 42 1 -0.000000692 0.000001178 -0.000000483 43 1 -0.000000488 0.000001956 0.000001163 44 1 -0.000000136 0.000000935 0.000000050 45 1 0.000001090 -0.000001297 0.000002092 46 1 -0.000000053 -0.000000345 0.000000137 47 1 -0.000000675 0.000002082 0.000000151 48 1 -0.000001072 0.000001276 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009151 RMS 0.000002147 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 0.000010232 RMS 0.000001183 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= 5.38D-10 DEPred=-1.42D-11 R=-3.79D+01 Trust test=-3.79D+01 RLast= 2.80D-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 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00006 0.00211 0.00378 0.00427 Eigenvalues --- 0.00565 0.00631 0.00891 0.01026 0.01062 Eigenvalues --- 0.01247 0.01418 0.01482 0.01669 0.01746 Eigenvalues --- 0.01860 0.01911 0.01990 0.02039 0.02070 Eigenvalues --- 0.02113 0.02180 0.02195 0.02238 0.02317 Eigenvalues --- 0.02401 0.02502 0.02611 0.02656 0.02832 Eigenvalues --- 0.02936 0.03214 0.03381 0.03812 0.04241 Eigenvalues --- 0.04454 0.04673 0.04725 0.05277 0.05376 Eigenvalues --- 0.05521 0.05723 0.05936 0.06072 0.06474 Eigenvalues --- 0.07104 0.07345 0.07599 0.08838 0.09636 Eigenvalues --- 0.10716 0.11036 0.12404 0.13202 0.13998 Eigenvalues --- 0.14125 0.14351 0.14439 0.14586 0.14776 Eigenvalues --- 0.15229 0.15514 0.15664 0.15835 0.15923 Eigenvalues --- 0.16138 0.16188 0.17666 0.18555 0.19126 Eigenvalues --- 0.19361 0.20408 0.20914 0.21289 0.21617 Eigenvalues --- 0.22165 0.22606 0.22846 0.23211 0.23489 Eigenvalues --- 0.23651 0.23947 0.24396 0.25121 0.25862 Eigenvalues --- 0.26011 0.27508 0.28352 0.29245 0.29791 Eigenvalues --- 0.30368 0.31658 0.32783 0.33266 0.33659 Eigenvalues --- 0.33773 0.34350 0.34642 0.34707 0.34940 Eigenvalues --- 0.35149 0.35260 0.35471 0.35564 0.35695 Eigenvalues --- 0.35782 0.35924 0.36063 0.36483 0.36647 Eigenvalues --- 0.37054 0.37561 0.38431 0.38839 0.39322 Eigenvalues --- 0.41066 0.42029 0.42284 0.43401 0.43678 Eigenvalues --- 0.44405 0.44607 0.45693 0.46154 0.46753 Eigenvalues --- 0.47417 0.48375 0.48607 0.48840 0.50217 Eigenvalues --- 0.51410 0.52044 0.52342 0.53848 0.57252 Eigenvalues --- 0.58793 0.64663 1.15974 Eigenvalue 1 is 3.01D-10 Eigenvector: D67 D63 D65 D13 D27 1 0.24025 0.22647 0.21377 -0.19854 0.19824 D68 D64 D5 D14 D66 1 0.18890 0.17511 0.17386 -0.16344 0.16241 Eigenvalue 2 is 6.26D-05 Eigenvector: D17 D58 D67 D57 D72 1 -0.18555 -0.18495 -0.18054 -0.17500 -0.17380 D18 D65 D55 D12 D54 1 -0.17334 -0.16878 -0.16833 0.15943 -0.15838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-5.35195086D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00923 0.63741 0.37930 -0.18347 0.15754 Iteration 1 RMS(Cart)= 0.00005838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19148 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00001 2.06055 R21 2.95553 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90166 0.00000 -0.00001 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00001 0.00000 0.00001 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00001 0.00000 2.64571 R34 2.64488 0.00000 0.00001 0.00000 0.00001 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00001 0.00000 0.00001 2.61737 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00001 0.00002 2.11099 A5 2.25742 0.00000 0.00000 -0.00002 -0.00002 2.25740 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00001 0.00000 0.00001 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00001 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00001 1.85874 A18 1.93050 0.00000 -0.00001 -0.00001 -0.00002 1.93049 A19 1.91786 0.00000 -0.00001 0.00000 0.00000 1.91786 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91445 0.00000 0.00001 -0.00001 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00001 0.00001 1.92938 A23 1.86883 0.00000 -0.00001 0.00000 -0.00002 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91505 0.00000 -0.00001 -0.00001 -0.00002 1.91503 A31 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A32 1.88972 0.00000 0.00001 0.00000 0.00001 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00001 1.92621 A35 1.92853 0.00000 0.00000 0.00000 0.00001 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 -0.00001 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00001 1.98459 A40 2.14496 0.00000 0.00000 0.00000 -0.00001 2.14495 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00001 0.00000 0.00000 2.11042 A44 2.24654 0.00000 -0.00001 0.00000 -0.00001 2.24653 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00001 0.00000 2.08171 A47 2.20849 0.00000 0.00001 -0.00001 0.00000 2.20849 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 -0.00001 0.00000 -0.00001 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00001 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09878 0.00000 -0.00001 0.00000 -0.00001 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00001 2.13994 A68 2.04402 0.00000 0.00001 0.00000 0.00001 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08411 0.00000 0.00001 0.00000 0.00001 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14095 0.00000 -0.00002 -0.00001 -0.00003 3.14092 A85 3.14260 0.00000 -0.00002 -0.00001 -0.00003 3.14257 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.12811 0.00000 0.00000 -0.00002 -0.00002 3.12809 D3 0.00819 0.00000 -0.00001 0.00000 -0.00001 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24839 0.00000 -0.00008 0.00002 -0.00006 1.24833 D6 -0.86625 0.00000 -0.00008 0.00002 -0.00006 -0.86632 D7 -2.96646 0.00000 -0.00008 0.00001 -0.00006 -2.96652 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08554 0.00000 -0.00002 0.00000 -0.00002 3.08553 D10 -0.00683 0.00000 0.00000 0.00001 0.00001 -0.00682 D11 3.14110 0.00000 0.00000 -0.00001 -0.00001 3.14109 D12 -3.08011 0.00000 0.00002 0.00001 0.00003 -3.08008 D13 0.06783 0.00000 0.00002 -0.00002 0.00001 0.06784 D14 -1.59136 0.00000 0.00002 -0.00001 0.00001 -1.59134 D15 2.54997 0.00000 0.00003 0.00000 0.00003 2.55000 D16 0.50557 0.00000 0.00002 0.00000 0.00001 0.50558 D17 1.47517 0.00000 0.00000 -0.00001 0.00000 1.47517 D18 -0.66669 0.00000 0.00001 0.00001 0.00002 -0.66667 D19 -2.71109 0.00000 0.00000 0.00000 0.00000 -2.71109 D20 -0.00269 0.00000 0.00000 -0.00001 -0.00001 -0.00270 D21 3.13202 0.00000 -0.00001 0.00001 0.00000 3.13202 D22 -0.00122 0.00000 0.00000 0.00001 0.00001 -0.00120 D23 -3.13580 0.00000 0.00001 0.00000 0.00001 -3.13579 D24 0.00477 0.00000 0.00000 -0.00002 -0.00002 0.00475 D25 3.13972 0.00000 0.00000 0.00001 0.00000 3.13973 D26 -0.00819 0.00000 0.00000 0.00002 0.00002 -0.00817 D27 -3.13624 0.00000 0.00000 0.00003 0.00003 -3.13621 D28 0.01492 0.00000 -0.00001 -0.00002 -0.00003 0.01489 D29 -3.13694 0.00000 -0.00001 0.00000 -0.00002 -3.13696 D30 0.94365 0.00000 0.00003 0.00001 0.00004 0.94369 D31 3.06660 0.00000 0.00004 0.00001 0.00005 3.06665 D32 -1.10045 0.00000 0.00004 0.00001 0.00006 -1.10039 D33 3.06945 0.00000 0.00003 0.00000 0.00003 3.06948 D34 -1.09079 0.00000 0.00004 0.00001 0.00005 -1.09074 D35 1.02535 0.00000 0.00004 0.00001 0.00005 1.02540 D36 -1.11843 0.00000 0.00003 0.00000 0.00003 -1.11840 D37 1.00452 0.00000 0.00004 0.00001 0.00005 1.00457 D38 3.12066 0.00000 0.00004 0.00001 0.00005 3.12071 D39 -1.03823 0.00000 0.00004 -0.00001 0.00004 -1.03819 D40 1.09352 0.00000 0.00003 -0.00002 0.00001 1.09353 D41 -3.12672 0.00000 0.00004 -0.00001 0.00003 -3.12670 D42 3.13097 0.00000 0.00003 0.00000 0.00003 3.13100 D43 -1.02047 0.00000 0.00002 -0.00001 0.00001 -1.02047 D44 1.04247 0.00000 0.00003 -0.00001 0.00002 1.04249 D45 1.02663 0.00000 0.00003 -0.00001 0.00003 1.02665 D46 -3.12481 0.00000 0.00002 -0.00001 0.00000 -3.12481 D47 -1.06187 0.00000 0.00003 -0.00001 0.00002 -1.06185 D48 -0.03072 0.00000 -0.00001 0.00000 -0.00001 -0.03073 D49 -3.13924 0.00000 0.00000 0.00001 0.00001 -3.13924 D50 2.04196 0.00000 0.00000 -0.00001 -0.00001 2.04195 D51 -1.06656 0.00000 0.00000 -0.00001 0.00000 -1.06656 D52 -2.13224 0.00000 0.00000 -0.00001 -0.00001 -2.13225 D53 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00522 0.00000 0.00003 -0.00001 0.00003 1.00524 D55 3.10222 0.00000 0.00003 -0.00001 0.00003 3.10224 D56 -1.08956 0.00000 0.00004 0.00000 0.00003 -1.08953 D57 -1.13330 0.00000 0.00005 0.00000 0.00004 -1.13326 D58 0.96369 0.00000 0.00005 0.00000 0.00004 0.96374 D59 3.05510 0.00000 0.00005 0.00000 0.00005 3.05515 D60 3.08311 0.00000 0.00004 0.00000 0.00004 3.08314 D61 -1.10308 0.00000 0.00004 0.00000 0.00004 -1.10304 D62 0.98833 0.00000 0.00004 0.00000 0.00004 0.98837 D63 2.36827 0.00000 0.00004 0.00003 0.00006 2.36833 D64 -0.78810 0.00000 0.00003 0.00002 0.00005 -0.78805 D65 -1.76651 0.00000 0.00002 0.00002 0.00005 -1.76647 D66 1.36030 0.00000 0.00002 0.00001 0.00004 1.36034 D67 0.30828 0.00000 0.00003 0.00003 0.00005 0.30833 D68 -2.84808 0.00000 0.00002 0.00002 0.00004 -2.84804 D69 -0.01463 0.00000 0.00001 0.00001 0.00002 -0.01461 D70 3.13811 0.00000 0.00002 0.00000 0.00001 3.13812 D71 3.10377 0.00000 0.00001 0.00000 0.00001 3.10379 D72 -0.02667 0.00000 0.00001 -0.00001 0.00001 -0.02667 D73 2.83221 0.00000 -0.00002 0.00000 -0.00001 2.83220 D74 -0.30757 0.00000 -0.00004 0.00000 -0.00004 -0.30761 D75 -0.32104 0.00000 -0.00002 0.00002 -0.00001 -0.32105 D76 2.82237 0.00000 -0.00004 0.00001 -0.00003 2.82234 D77 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D78 -0.02912 0.00000 -0.00002 0.00001 -0.00001 -0.02913 D79 -0.01179 0.00000 0.00002 0.00000 0.00002 -0.01177 D80 3.11067 0.00000 0.00000 0.00001 0.00001 3.11068 D81 -3.13525 0.00000 0.00002 0.00000 0.00002 -3.13523 D82 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00038 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13943 0.00000 -0.00002 -0.00001 -0.00003 -3.13946 D85 0.00730 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13906 0.00000 -0.00001 0.00001 0.00000 3.13906 D87 -3.11541 0.00000 0.00000 -0.00001 -0.00001 -3.11543 D88 0.01635 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13873 0.00000 0.00000 0.00002 0.00002 3.13875 D90 0.00096 0.00000 0.00000 0.00000 0.00001 0.00097 D91 0.00694 0.00000 -0.00001 0.00000 0.00000 0.00693 D92 -3.13083 0.00000 -0.00001 -0.00001 -0.00002 -3.13085 D93 3.14084 0.00000 0.00002 -0.00002 0.00000 3.14084 D94 0.00208 0.00000 0.00000 -0.00001 -0.00001 0.00208 D95 -0.00458 0.00000 0.00002 0.00000 0.00002 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00001 3.13985 D97 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00004 D98 -3.13564 0.00000 0.00000 0.00001 0.00001 -3.13563 D99 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13872 D100 0.00312 0.00000 0.00001 0.00001 0.00002 0.00313 D101 -3.10887 0.00000 0.00000 0.00001 0.00001 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00143 0.00000 -0.00001 0.00000 0.00000 0.00143 D104 3.13656 0.00000 -0.00001 0.00000 -0.00001 3.13655 D105 -0.02331 0.00000 0.00001 -0.00001 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 -0.00001 -0.00001 3.10758 D107 -3.13280 0.00000 0.00002 0.00000 0.00001 -3.13279 D108 -0.00191 0.00000 0.00001 0.00000 0.00000 -0.00191 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D111 0.00460 0.00000 0.00001 0.00001 0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D116 3.13969 0.00000 0.00001 0.00000 0.00001 3.13970 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 0.00000 -0.00001 3.14121 D119 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D120 0.00051 0.00000 0.00000 0.00000 -0.00001 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00866 0.00000 -0.00002 0.00001 -0.00001 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00001 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.948782D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926227 6.673700 2 9 0 -2.014838 10.809361 2.836343 3 9 0 2.403566 9.481198 -0.007293 4 8 0 1.073328 8.394764 4.462067 5 7 0 1.118734 11.163859 5.087777 6 7 0 2.143252 10.900738 5.930118 7 7 0 2.713881 12.533239 4.472549 8 7 0 -0.509826 7.358309 6.485094 9 7 0 3.787362 4.284559 11.983399 10 6 0 3.070925 11.746420 5.522100 11 6 0 1.479618 12.132307 4.227344 12 6 0 -0.105589 10.394886 5.142202 13 6 0 -0.065295 9.168662 4.189092 14 6 0 -1.364278 8.316411 4.369088 15 6 0 -1.369628 7.100473 3.431436 16 6 0 -1.497264 7.857358 5.797643 17 6 0 -2.208351 7.236604 8.038628 18 6 0 -0.889743 7.008701 7.764423 19 6 0 2.997189 4.747557 11.271987 20 6 0 0.110856 6.432118 8.681624 21 6 0 -0.107487 6.402842 10.064234 22 6 0 0.833215 5.848403 10.917199 23 6 0 2.017875 5.319951 10.391905 24 6 0 2.251856 5.352232 9.013054 25 6 0 1.301868 5.905479 8.168718 26 6 0 0.057830 9.654018 2.747349 27 6 0 1.183263 9.331000 1.991476 28 6 0 1.306147 9.807501 0.696406 29 6 0 0.343050 10.607122 0.103592 30 6 0 -0.785377 10.935806 0.846434 31 6 0 -0.906447 10.458281 2.140030 32 1 0 4.037457 11.802063 6.002383 33 1 0 0.820404 12.508958 3.458526 34 1 0 0.916334 7.957474 5.317666 35 1 0 -2.220436 8.952082 4.132509 36 1 0 -2.756602 7.023005 8.943961 37 1 0 -1.010545 6.831323 10.484949 38 1 0 0.658922 5.831093 11.986850 39 1 0 3.171070 4.943618 8.609195 40 1 0 1.477171 5.927226 7.099643 41 1 0 1.959027 8.713480 2.423662 42 1 0 0.474348 10.962649 -0.911102 43 1 0 -1.570771 11.558091 0.434461 44 1 0 -0.944901 11.045794 4.894978 45 1 0 -0.214863 10.059285 6.173899 46 1 0 -0.487716 6.482583 3.612524 47 1 0 -2.263841 6.495565 3.598461 48 1 0 -1.362024 7.422333 2.387676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898244 0.000000 3 F 8.727353 5.419647 0.000000 4 O 4.651716 4.243822 4.788011 0.000000 5 N 5.467749 3.874777 5.517416 2.839271 0.000000 6 N 5.981000 5.183580 6.110296 3.095128 1.352187 7 N 7.656874 5.292420 5.429571 4.451797 2.190480 8 N 2.553377 5.242920 7.426009 2.770064 4.368857 9 N 9.349631 12.645442 13.141410 8.990562 10.099305 10 C 7.258113 5.827209 6.012553 4.043224 2.083042 11 C 6.608474 3.987016 5.080769 3.766881 1.344795 12 C 4.095320 3.022252 5.800688 2.419280 1.446806 13 C 4.035225 2.884882 4.878791 1.403529 2.488046 14 C 2.848376 2.997889 5.891188 2.440636 3.845753 15 C 3.718403 3.811337 5.632913 2.950496 5.044455 16 C 1.733990 4.213254 7.179876 2.946271 4.275548 17 C 1.718387 6.313938 9.541742 4.990245 5.932989 18 C 2.539959 6.324305 8.795380 4.084162 5.335144 19 C 8.192657 11.533688 12.246710 7.961054 9.107249 20 C 3.986525 7.605665 9.489504 4.752157 6.026685 21 C 4.705035 8.677431 10.826696 6.061878 6.995430 22 C 6.079275 9.900644 11.619283 6.943367 7.894160 23 C 6.761469 10.172656 11.207501 6.746083 7.943142 24 C 6.292614 9.280986 9.921595 5.599770 7.103998 25 C 4.975597 7.967611 8.991478 4.470799 6.097238 26 C 5.263412 2.374593 3.622209 2.357374 2.980393 27 C 6.428855 3.623148 2.346652 2.644323 3.598697 28 C 7.598820 4.075782 1.343873 4.028676 4.599888 29 C 7.840706 3.615033 2.350686 4.942078 5.074814 30 C 6.919839 2.342499 3.607504 4.794212 4.654743 31 C 5.596013 1.355227 4.064711 3.683675 3.645327 32 H 8.055265 6.902141 6.646219 4.771616 3.124541 33 H 6.773026 3.363680 4.866789 4.242364 2.133717 34 H 4.137098 4.783513 5.734874 0.973612 3.220981 35 H 2.847012 2.274160 6.228910 3.356798 4.117590 36 H 2.454659 7.224244 10.620499 6.052889 6.858211 37 H 4.432940 8.679549 11.347473 6.562164 7.241145 38 H 6.778572 10.754717 12.658062 7.960308 8.731955 39 H 7.115239 9.727611 9.768448 5.788749 7.436658 40 H 4.914439 7.362411 7.999842 3.634370 5.621246 41 H 6.572377 4.511610 2.587769 2.245248 3.715907 42 H 8.874980 4.501432 2.594889 5.985294 6.036743 43 H 7.357899 2.554766 4.505994 5.763636 5.389082 44 H 4.133586 2.332090 6.139418 3.359854 2.075982 45 H 3.537332 3.865463 6.737766 2.713012 2.044071 46 H 4.210319 4.653554 5.518540 2.610559 5.164436 47 H 3.469039 4.387672 6.610610 3.935667 5.954230 48 H 4.613135 3.478423 4.914720 3.343599 5.238675 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460451 6.420477 0.000000 9 N 9.116970 11.207407 7.625295 0.000000 10 C 1.319937 1.359457 5.744968 9.896516 0.000000 11 C 2.203772 1.320711 5.643260 11.272498 2.087477 12 C 2.435977 3.601444 3.344782 9.964595 3.472925 13 C 3.302869 4.373163 2.957467 9.972395 4.272894 14 C 4.627993 5.867173 2.474981 10.038573 5.724109 15 C 5.746804 6.875603 3.182855 10.375933 6.758271 16 C 4.746901 6.430668 1.302564 8.885704 6.005754 17 C 6.066971 8.062235 2.305053 7.760436 7.385263 18 C 5.264189 7.371775 1.379582 6.862654 6.569695 19 C 8.193071 10.340670 6.483018 1.159676 9.058185 20 C 5.627609 7.855936 2.463294 5.387990 6.854663 21 C 6.510592 8.764065 3.726263 4.831166 7.699813 22 C 7.218951 9.474041 4.871050 3.508472 8.300665 23 C 7.146219 9.357069 5.080093 2.595375 8.131631 24 C 6.348402 8.508615 4.247565 3.510079 7.330980 25 C 5.538220 7.718981 2.868369 4.832893 6.652124 26 C 4.004162 4.280285 4.423037 11.315703 4.599580 27 C 4.347248 4.330456 5.191403 11.492886 4.675771 28 C 5.411807 4.865247 6.542569 12.808417 5.491920 29 C 6.105354 5.330905 7.211501 13.891289 6.172482 30 C 5.867021 5.286332 6.683480 13.754309 6.114737 31 C 4.884792 4.780468 5.352262 12.531504 5.377471 32 H 2.098957 2.151015 6.376342 9.609785 1.080718 33 H 3.231883 2.148043 6.120360 12.211349 3.147165 34 H 3.247034 4.988289 1.937994 8.134194 4.363504 35 H 5.105921 6.106374 3.316769 10.932332 6.143109 36 H 6.937480 8.960045 3.347605 7.717561 8.244990 37 H 6.874086 9.084721 4.065375 5.634827 8.089898 38 H 8.036699 10.276495 5.828180 3.489831 9.088555 39 H 6.612197 8.655820 4.887896 3.492767 7.471165 40 H 5.152405 7.215988 2.524643 5.646805 6.236322 41 H 4.136820 4.399808 4.942363 10.693303 4.476088 42 H 7.042114 6.038705 8.286349 14.894331 6.981590 43 H 6.665458 5.967857 7.441366 14.662600 6.889476 44 H 3.260252 3.972106 4.039221 10.879078 4.124442 45 H 2.515587 4.194352 2.734797 9.116774 3.750690 46 H 5.640331 6.899298 3.003173 9.652935 6.634636 47 H 6.653168 7.873707 3.486194 10.574157 7.728622 48 H 6.077430 6.861564 4.185591 11.333124 6.940704 11 12 13 14 15 11 C 0.000000 12 C 2.523584 0.000000 13 C 3.342367 1.553599 0.000000 14 C 4.761186 2.549914 1.563997 0.000000 15 C 5.837040 3.921438 2.559831 1.535489 0.000000 16 C 5.440851 2.967392 2.521406 1.506381 2.487589 17 C 7.217681 4.773431 4.810869 3.917137 4.684891 18 C 6.661542 4.353986 4.257716 3.669277 4.360446 19 C 10.318165 8.893470 8.893389 8.911180 9.277906 20 C 7.362491 5.317695 5.263320 4.931991 5.495725 21 C 8.331564 6.337415 6.493754 6.138074 6.787761 22 C 9.201057 7.409619 7.556379 7.334698 7.902964 23 C 9.203245 7.604173 7.591249 7.529413 7.943146 24 C 8.334794 6.780074 6.573046 6.590084 6.879386 25 C 7.371527 5.594239 5.324934 5.230499 5.568370 26 C 3.217730 2.512153 1.526222 2.538035 3.004365 27 C 3.596423 3.566521 2.532739 3.629380 3.683204 28 C 4.231116 4.701396 3.806288 4.779447 4.687021 29 C 4.541289 5.062994 4.350543 5.133886 5.128782 30 C 4.241742 4.382731 3.848984 4.427804 4.661906 31 C 3.585046 3.107801 2.563066 3.125046 3.627277 32 H 3.130873 4.459248 5.201481 6.632960 7.612575 33 H 1.080514 2.856839 3.532105 4.814500 5.835126 34 H 4.351473 2.648791 1.924643 2.495962 3.085116 35 H 4.879880 2.752043 2.166735 1.092270 2.154955 36 H 8.142297 5.731564 5.869903 4.953880 5.684860 37 H 8.570821 6.485590 6.781922 6.303520 7.067774 38 H 10.029395 8.262075 8.512866 8.264408 8.883775 39 H 8.587134 7.243815 6.918263 7.065665 7.216589 40 H 6.837626 5.128030 4.621408 4.608467 4.789208 41 H 3.895059 3.805289 2.724301 3.871266 3.833712 42 H 5.364913 6.107468 5.433377 6.185752 6.097073 43 H 4.901078 5.065830 4.698200 5.102197 5.375191 44 H 2.739441 1.090526 2.189888 2.811044 4.229410 45 H 3.310251 1.090398 2.180605 2.759729 4.196326 46 H 6.013966 4.218062 2.779548 2.168796 1.091947 47 H 6.795723 4.716556 3.511111 2.172226 1.092441 48 H 5.800272 4.242889 2.824228 2.173793 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431665 0.000000 18 C 2.226550 1.365963 0.000000 19 C 7.735593 6.614198 5.702983 0.000000 20 C 3.596484 2.537590 1.474754 4.228315 0.000000 21 C 4.717085 3.035106 2.503621 3.719899 1.400051 22 C 5.973013 4.411848 3.775562 2.453674 2.420811 23 C 6.316794 5.203121 4.267292 1.435700 2.792616 24 C 5.538088 4.939009 3.764653 2.454369 2.420719 25 C 4.155354 3.756389 2.486707 3.720910 1.399618 26 C 3.866601 6.243165 5.750360 10.265605 6.752709 27 C 4.883007 7.242761 6.558762 10.508386 7.369644 28 C 6.138794 8.536359 7.912780 11.845065 8.751322 29 C 6.585604 8.990819 8.553172 12.888444 9.542913 30 C 5.873508 8.211979 7.955603 12.700172 9.081664 31 C 4.526809 6.845992 6.598006 11.456150 7.748376 32 H 6.799688 7.999989 7.096366 8.866619 7.171669 33 H 5.699162 7.612386 7.191536 11.226215 8.044389 34 H 2.462896 4.205585 3.185704 7.077250 3.780439 35 H 2.119922 4.266237 4.328773 9.791516 5.699086 36 H 3.490185 1.079737 2.208320 6.610861 2.939436 37 H 4.822912 2.753812 2.728977 4.585132 2.160761 38 H 6.860114 5.077911 4.649087 2.674429 3.403841 39 H 6.179648 5.875500 4.633401 2.675656 3.403791 40 H 3.777284 4.022342 2.685852 4.594619 2.150441 41 H 4.905369 7.146751 6.288521 9.751881 6.912484 42 H 7.650970 10.058725 9.631157 13.907543 10.615000 43 H 6.516483 8.769556 8.653849 13.590496 9.854905 44 H 3.359470 5.097919 4.953270 9.791533 6.061297 45 H 2.575772 3.926670 3.505894 8.032573 4.421664 46 H 2.771992 4.808277 4.204366 8.591988 5.104567 47 H 2.697874 4.501922 4.416639 9.466624 5.610860 48 H 3.440263 5.716994 5.413275 10.251250 6.539394 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407735 1.399505 0.000000 24 C 2.788415 2.425797 1.398935 0.000000 25 C 2.413842 2.788734 2.407918 1.386168 0.000000 26 C 8.008389 9.046015 9.003619 7.910637 6.707490 27 C 8.683869 9.587469 9.346246 8.140949 7.064460 28 C 10.067089 10.970995 10.707351 9.482111 8.429783 29 C 10.820968 11.824541 11.687969 10.518361 9.384617 30 C 10.294423 11.398325 11.424188 10.348660 9.125603 31 C 8.937445 10.065589 10.151233 9.126065 7.870816 32 H 7.926587 8.358747 8.084825 7.338449 6.851727 33 H 9.043286 9.999748 10.059200 9.171726 8.125494 34 H 5.098530 5.984134 5.823901 4.714531 3.533811 35 H 6.793272 8.061614 8.386638 7.535253 6.162743 36 H 2.942350 4.261472 5.271866 5.280238 4.280309 37 H 1.084486 2.133641 3.385887 3.872653 3.401377 38 H 2.147262 1.083897 2.156819 3.407375 3.872602 39 H 3.872391 3.407503 2.156279 1.083984 2.147816 40 H 3.395019 3.872289 3.391185 2.142871 1.083571 41 H 8.245476 9.034173 8.660970 7.402961 6.428250 42 H 11.899091 12.891586 12.727156 11.537989 10.426068 43 H 11.020450 12.176513 12.285905 11.256883 10.001141 44 H 6.998534 8.151179 8.472281 7.719745 6.495244 45 H 5.340020 6.428755 6.725919 6.025102 4.851173 46 H 6.463397 7.450189 7.320500 6.160250 4.928952 47 H 6.816501 7.973362 8.115791 7.142587 5.826640 48 H 7.844920 8.947015 8.939318 7.825668 6.543517 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385409 0.000000 29 C 2.824749 2.428693 1.385055 0.000000 30 C 2.442837 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393841 1.384225 32 H 5.571963 5.508172 6.292196 7.062030 7.112942 33 H 3.039403 3.518994 3.893986 3.885927 3.446210 34 H 3.197158 3.608513 4.993055 5.876721 5.635441 35 H 2.757151 4.038907 4.997532 5.053987 4.097907 36 H 7.296661 8.317838 9.606327 10.030247 9.206828 37 H 8.305390 9.121419 10.490009 11.129306 10.478476 38 H 10.017208 10.603386 11.987696 12.811013 12.339083 39 H 8.138881 8.185030 9.473518 10.602748 10.574509 40 H 5.903048 6.145359 7.489141 8.493079 8.325119 41 H 2.145678 1.081631 2.146287 3.402938 3.867574 42 H 3.907718 3.404379 2.147170 1.083163 2.162535 43 H 3.409880 3.868970 3.377845 2.162528 1.083423 44 H 2.748604 3.987471 4.922255 4.980826 4.053178 45 H 3.461192 4.469656 5.690325 6.120459 5.429149 46 H 3.332289 3.678783 4.772501 5.478558 5.250814 47 H 4.011282 4.743904 5.668832 5.992904 5.429111 48 H 2.669413 3.206005 3.958352 4.274014 3.879747 31 32 33 34 35 31 C 0.000000 32 H 6.416051 0.000000 33 H 2.987595 4.161771 0.000000 34 H 4.435531 4.999111 4.917480 0.000000 35 H 2.822264 7.126012 4.727825 3.497595 0.000000 36 H 7.843320 8.812010 8.542872 5.245352 5.211419 37 H 9.099634 8.383554 9.217296 5.628668 6.805509 38 H 10.991865 9.103890 10.832925 7.004697 8.928715 39 H 9.428030 7.388123 9.449306 5.000133 8.073217 40 H 7.128103 6.501750 7.550382 2.758965 5.623694 41 H 3.366856 5.163959 4.095493 3.167651 4.521614 42 H 3.386796 7.822828 4.648061 6.929933 6.061539 43 H 2.135386 7.906548 3.970748 6.557120 4.570438 44 H 2.817159 5.159669 2.705651 3.630507 2.567485 45 H 4.112126 4.598796 3.800780 2.535814 3.068468 46 H 4.260251 7.381428 6.168637 2.655969 3.061229 47 H 4.435387 8.581616 6.759664 3.899534 2.514273 48 H 3.079911 7.835977 5.637682 3.749951 2.474155 36 37 38 39 40 36 H 0.000000 37 H 2.336686 0.000000 38 H 4.727117 2.458310 0.000000 39 H 6.290725 4.956590 4.301982 0.000000 40 H 4.746269 4.297257 4.956164 2.472959 0.000000 41 H 8.222479 8.794614 10.072388 7.344504 5.464448 42 H 11.094237 12.212401 13.882511 11.581757 9.514892 43 H 9.715183 11.120634 13.085401 11.535276 9.242361 44 H 5.988268 7.000990 8.947626 8.244585 6.076736 45 H 4.832461 5.444080 7.240960 6.600398 4.560032 46 H 5.819289 6.901101 8.477533 6.381368 4.040941 47 H 5.394013 7.007653 8.907814 7.553427 5.155236 48 H 6.714848 8.126417 9.937827 8.087043 5.700790 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469887 5.977603 4.533252 0.000000 45 H 4.538862 7.175536 6.084904 1.772511 0.000000 46 H 3.518074 6.438924 6.085546 4.761996 4.407707 47 H 4.912425 6.912936 6.010026 4.911736 4.850906 48 H 3.563388 5.175716 4.578549 4.426062 4.754469 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729796 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 3126.5396332702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4971796298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000023 -0.000006 0.000004 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000485 0.000000157 0.000002014 2 9 0.000001078 0.000001595 0.000001123 3 9 -0.000001659 0.000000399 0.000000125 4 8 -0.000000959 -0.000001446 -0.000000566 5 7 -0.000001931 -0.000000189 0.000000014 6 7 0.000000372 -0.000001623 0.000000800 7 7 0.000001578 0.000000955 0.000001523 8 7 0.000000292 -0.000002186 -0.000000792 9 7 -0.000002658 -0.000001773 -0.000004550 10 6 0.000001303 -0.000001946 -0.000002536 11 6 0.000004318 -0.000000794 -0.000001083 12 6 0.000000076 -0.000000209 0.000000553 13 6 0.000001413 0.000001438 0.000000796 14 6 0.000000453 0.000000371 -0.000000224 15 6 -0.000000710 0.000001443 0.000000054 16 6 -0.000000672 0.000002395 0.000000202 17 6 -0.000000411 0.000000659 -0.000000101 18 6 -0.000000448 0.000001031 0.000003337 19 6 0.000002251 -0.000002630 0.000001704 20 6 -0.000000738 -0.000000143 0.000000342 21 6 0.000000549 -0.000000721 -0.000002241 22 6 0.000000673 -0.000002261 -0.000000652 23 6 -0.000001631 -0.000001609 -0.000000316 24 6 -0.000000734 -0.000001753 -0.000002492 25 6 -0.000000808 -0.000001087 -0.000000692 26 6 -0.000000281 0.000000520 0.000000871 27 6 -0.000000033 0.000000715 -0.000000613 28 6 -0.000000018 -0.000000419 -0.000000491 29 6 -0.000000721 0.000001425 0.000000218 30 6 -0.000000021 0.000001646 0.000000406 31 6 -0.000000862 0.000001334 0.000001250 32 1 0.000001696 -0.000001855 0.000000044 33 1 0.000000996 0.000000354 0.000000904 34 1 -0.000000542 -0.000000063 -0.000000185 35 1 0.000000110 0.000000889 0.000000548 36 1 0.000000329 0.000000772 0.000000761 37 1 0.000000894 -0.000000026 0.000000250 38 1 0.000000647 -0.000001275 -0.000000481 39 1 -0.000000346 -0.000002113 -0.000001732 40 1 -0.000000345 -0.000000547 -0.000000885 41 1 -0.000000807 -0.000000082 -0.000000553 42 1 -0.000000537 0.000001155 0.000000348 43 1 0.000000010 0.000001693 0.000000950 44 1 0.000001814 0.000000963 0.000001645 45 1 0.000001118 0.000000301 -0.000000257 46 1 -0.000001783 0.000000859 -0.000000164 47 1 -0.000001375 0.000001946 0.000000560 48 1 -0.000001424 0.000001735 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004550 RMS 0.000001275 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 0.000003824 RMS 0.000000587 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= -2.53D-10 DEPred=-6.95D-10 R= 3.65D-01 Trust test= 3.65D-01 RLast= 2.88D-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 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00009 0.00244 0.00413 0.00519 Eigenvalues --- 0.00691 0.00825 0.00864 0.01154 0.01261 Eigenvalues --- 0.01461 0.01602 0.01680 0.01726 0.01874 Eigenvalues --- 0.01923 0.01979 0.02029 0.02065 0.02102 Eigenvalues --- 0.02113 0.02180 0.02216 0.02303 0.02343 Eigenvalues --- 0.02394 0.02568 0.02681 0.02719 0.02903 Eigenvalues --- 0.03031 0.03355 0.03429 0.03992 0.04100 Eigenvalues --- 0.04639 0.04758 0.05111 0.05295 0.05398 Eigenvalues --- 0.05531 0.05975 0.06118 0.06559 0.06962 Eigenvalues --- 0.07195 0.07357 0.08229 0.08721 0.09962 Eigenvalues --- 0.10605 0.12009 0.13293 0.13524 0.13981 Eigenvalues --- 0.14224 0.14338 0.14580 0.14959 0.15063 Eigenvalues --- 0.15522 0.15629 0.15725 0.15925 0.15962 Eigenvalues --- 0.16093 0.17107 0.18152 0.18625 0.19061 Eigenvalues --- 0.19608 0.20730 0.21087 0.21250 0.21479 Eigenvalues --- 0.22170 0.22795 0.22869 0.23185 0.23357 Eigenvalues --- 0.23775 0.24233 0.24710 0.25106 0.25527 Eigenvalues --- 0.26433 0.27651 0.28297 0.29083 0.29928 Eigenvalues --- 0.30335 0.31572 0.32742 0.33545 0.33680 Eigenvalues --- 0.33958 0.34395 0.34536 0.34707 0.35016 Eigenvalues --- 0.35279 0.35336 0.35424 0.35524 0.35588 Eigenvalues --- 0.35751 0.35897 0.35939 0.36253 0.36963 Eigenvalues --- 0.37063 0.37538 0.37835 0.38915 0.39618 Eigenvalues --- 0.40796 0.41608 0.42303 0.43750 0.44105 Eigenvalues --- 0.44557 0.44849 0.45482 0.46073 0.46845 Eigenvalues --- 0.47430 0.48267 0.48737 0.48938 0.49583 Eigenvalues --- 0.50627 0.51526 0.51998 0.53739 0.57096 Eigenvalues --- 0.58667 0.64736 1.19031 Eigenvalue 1 is 2.36D-09 Eigenvector: D13 D17 D18 D76 D65 1 0.31130 -0.24606 -0.23361 0.21544 -0.21495 D67 D75 D19 D74 D63 1 -0.20633 0.20596 -0.20447 0.19099 -0.19041 Eigenvalue 2 is 9.47D-05 Eigenvector: D32 D31 D35 D30 D58 1 -0.20883 -0.18675 -0.18361 -0.18333 0.17513 D72 D57 D34 D33 D38 1 0.17426 0.16621 -0.16153 -0.15812 -0.15789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-1.74645880D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02230 0.00901 0.22409 0.24902 0.49557 Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 -0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 -0.00001 2.11098 A5 2.25740 0.00000 0.00002 0.00000 0.00001 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 -0.00001 1.85873 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93049 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00001 0.00000 0.00001 1.91445 A22 1.92938 0.00000 -0.00001 0.00000 -0.00001 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 -0.00001 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91503 0.00000 0.00001 0.00000 0.00000 1.91504 A31 1.90272 0.00000 -0.00001 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92621 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 -0.00001 0.00000 -0.00001 2.08170 A47 2.20849 0.00000 0.00001 0.00000 0.00001 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 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0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14092 0.00000 0.00001 0.00000 0.00001 3.14093 A85 3.14257 0.00000 0.00001 0.00001 0.00001 3.14258 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.12809 0.00000 0.00002 0.00000 0.00002 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 -0.00001 -0.00001 -3.11232 D5 1.24833 0.00000 -0.00002 -0.00001 -0.00003 1.24830 D6 -0.86632 0.00000 -0.00002 -0.00001 -0.00002 -0.86634 D7 -2.96652 0.00000 -0.00001 -0.00001 -0.00002 -2.96655 D8 0.00555 0.00000 0.00000 0.00001 0.00001 0.00556 D9 3.08553 0.00000 0.00000 -0.00001 -0.00001 3.08552 D10 -0.00682 0.00000 -0.00001 -0.00001 -0.00002 -0.00684 D11 3.14109 0.00000 0.00001 0.00001 0.00002 3.14111 D12 -3.08008 0.00000 -0.00001 0.00001 0.00000 -3.08008 D13 0.06784 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0.00000 0.00001 0.00000 0.00001 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13875 0.00000 -0.00002 0.00000 -0.00002 3.13873 D90 0.00097 0.00000 0.00000 0.00000 -0.00001 0.00096 D91 0.00693 0.00000 -0.00001 0.00000 -0.00001 0.00692 D92 -3.13085 0.00000 0.00001 -0.00001 0.00000 -3.13085 D93 3.14084 0.00000 0.00002 0.00000 0.00002 3.14086 D94 0.00208 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13563 0.00000 -0.00001 0.00000 -0.00001 -3.13564 D99 3.13872 0.00000 0.00001 0.00000 0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00000 -0.00001 0.00313 D101 -3.10886 0.00000 -0.00001 0.00000 -0.00001 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00143 0.00000 -0.00001 0.00000 0.00000 0.00143 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13656 D105 -0.02330 0.00000 0.00001 0.00000 0.00001 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0.00000 -0.00001 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.720200D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992085 7.926246 6.673690 2 9 0 -2.014840 10.809363 2.836353 3 9 0 2.403545 9.481231 -0.007324 4 8 0 1.073324 8.394740 4.462035 5 7 0 1.118724 11.163824 5.087810 6 7 0 2.143222 10.900661 5.930166 7 7 0 2.713910 12.533193 4.472653 8 7 0 -0.509835 7.358277 6.485075 9 7 0 3.787397 4.284635 11.983382 10 6 0 3.070919 11.746335 5.522187 11 6 0 1.479649 12.132280 4.227402 12 6 0 -0.105600 10.394854 5.142198 13 6 0 -0.065296 9.168643 4.189072 14 6 0 -1.364273 8.316385 4.369062 15 6 0 -1.369610 7.100448 3.431413 16 6 0 -1.497266 7.857338 5.797621 17 6 0 -2.208351 7.236637 8.038626 18 6 0 -0.889748 7.008711 7.764419 19 6 0 2.997210 4.747625 11.271981 20 6 0 0.110851 6.432135 8.681618 21 6 0 -0.107475 6.402889 10.064230 22 6 0 0.833233 5.848459 10.917196 23 6 0 2.017881 5.319991 10.391898 24 6 0 2.251846 5.352236 9.013042 25 6 0 1.301851 5.905472 8.168707 26 6 0 0.057824 9.654019 2.747335 27 6 0 1.183253 9.331010 1.991450 28 6 0 1.306129 9.807522 0.696383 29 6 0 0.343028 10.607151 0.103584 30 6 0 -0.785393 10.935826 0.846438 31 6 0 -0.906455 10.458288 2.140030 32 1 0 4.037439 11.801951 6.002499 33 1 0 0.820453 12.508971 3.458590 34 1 0 0.916338 7.957458 5.317640 35 1 0 -2.220435 8.952046 4.132475 36 1 0 -2.756596 7.023072 8.943971 37 1 0 -1.010520 6.831392 10.484949 38 1 0 0.658955 5.831175 11.986850 39 1 0 3.171055 4.943609 8.609181 40 1 0 1.477146 5.927204 7.099630 41 1 0 1.959020 8.713483 2.423622 42 1 0 0.474319 10.962688 -0.911107 43 1 0 -1.570792 11.558112 0.434475 44 1 0 -0.944904 11.045772 4.894977 45 1 0 -0.214890 10.059237 6.173887 46 1 0 -0.487702 6.482556 3.612512 47 1 0 -2.263827 6.495543 3.598425 48 1 0 -1.361991 7.422312 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898217 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651716 4.243820 4.788019 0.000000 5 N 5.467695 3.874781 5.517452 2.839275 0.000000 6 N 5.980915 5.183579 6.110346 3.095114 1.352188 7 N 7.656821 5.292460 5.429640 4.451789 2.190480 8 N 2.553377 5.242920 7.426033 2.770079 4.368838 9 N 9.349628 12.645401 13.141411 8.990540 10.099207 10 C 7.258035 5.827226 6.012619 4.043204 2.083043 11 C 6.608439 3.987052 5.080802 3.766877 1.344795 12 C 4.095277 3.022240 5.800698 2.419286 1.446804 13 C 4.035217 2.884880 4.878793 1.403529 2.488048 14 C 2.848384 2.997895 5.891187 2.440628 3.845749 15 C 3.718432 3.811361 5.632916 2.950475 5.044451 16 C 1.733993 4.213247 7.179885 2.946273 4.275522 17 C 1.718385 6.313910 9.541755 4.990250 5.932921 18 C 2.539957 6.324289 8.795404 4.084173 5.335088 19 C 8.192653 11.533653 12.246721 7.961039 9.107156 20 C 3.986522 7.605644 9.489528 4.752163 6.026620 21 C 4.705035 8.677399 10.826708 6.061876 6.995343 22 C 6.079276 9.900611 11.619296 6.943362 7.894070 23 C 6.761464 10.172625 11.207518 6.746075 7.943061 24 C 6.292607 9.280966 9.921623 5.599768 7.103940 25 C 4.975590 7.967596 8.991511 4.470804 6.097190 26 C 5.263403 2.374591 3.622210 2.357376 2.980410 27 C 6.428856 3.623146 2.346652 2.644330 3.598725 28 C 7.598819 4.075781 1.343872 4.028684 4.599925 29 C 7.840697 3.615032 2.350687 4.942084 5.074849 30 C 6.919822 2.342498 3.607504 4.794215 4.654770 31 C 5.595995 1.355226 4.064710 3.683675 3.645345 32 H 8.055173 6.902158 6.646301 4.771593 3.124541 33 H 6.773012 3.363737 4.866821 4.242375 2.133716 34 H 4.137103 4.783509 5.734885 0.973611 3.220958 35 H 2.847014 2.274165 6.228897 3.356791 4.117597 36 H 2.454659 7.224210 10.620512 6.052892 6.858127 37 H 4.432945 8.679512 11.347479 6.562161 7.241047 38 H 6.778575 10.754679 12.658069 7.960301 8.731855 39 H 7.115233 9.727596 9.768482 5.788747 7.436612 40 H 4.914430 7.362403 7.999883 3.634379 5.621217 41 H 6.572387 4.511610 2.587767 2.245258 3.715934 42 H 8.874970 4.501431 2.594890 5.985301 6.036781 43 H 7.357876 2.554765 4.505994 5.763638 5.389108 44 H 4.133547 2.332077 6.139418 3.359860 2.075978 45 H 3.537268 3.865443 6.737779 2.713021 2.044066 46 H 4.210343 4.653583 5.518567 2.610544 5.164435 47 H 3.469081 4.387686 6.610606 3.935651 5.954222 48 H 4.613163 3.478457 4.914705 3.343567 5.238674 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460394 6.420446 0.000000 9 N 9.116827 11.207235 7.625277 0.000000 10 C 1.319937 1.359457 5.744912 9.896330 0.000000 11 C 2.203773 1.320711 5.643248 11.272376 2.087477 12 C 2.435966 3.601447 3.344776 9.964537 3.472919 13 C 3.302854 4.373168 2.957478 9.972365 4.272884 14 C 4.627963 5.867178 2.474984 10.038555 5.724088 15 C 5.746771 6.875611 3.182852 10.375919 6.758248 16 C 4.746844 6.430642 1.302565 8.885691 6.005704 17 C 6.066866 8.062153 2.305054 7.760439 7.385157 18 C 5.264092 7.371701 1.379584 6.862647 6.569595 19 C 8.192932 10.340512 6.483004 1.159675 9.058008 20 C 5.627499 7.855839 2.463289 5.387985 6.854541 21 C 6.510458 8.763935 3.726259 4.831167 7.699659 22 C 7.218814 9.473897 4.871044 3.508473 8.300499 23 C 7.146092 9.356932 5.080081 2.595375 8.131474 24 C 6.348302 8.508511 4.247551 3.510073 7.330856 25 C 5.538130 7.718899 2.868356 4.832887 6.652018 26 C 4.004174 4.280321 4.423050 11.315678 4.599601 27 C 4.347278 4.330503 5.191425 11.492875 4.675809 28 C 5.411854 4.865320 6.542590 12.808408 5.491983 29 C 6.105399 5.330992 7.211517 13.891274 6.172551 30 C 5.867053 5.286411 6.683489 13.754282 6.114794 31 C 4.884808 4.780523 5.352270 12.531473 5.377505 32 H 2.098956 2.151016 6.376270 9.609554 1.080719 33 H 3.231883 2.148044 6.120370 12.211247 3.147165 34 H 3.246979 4.988248 1.938013 8.134170 4.363445 35 H 5.105907 6.106397 3.316773 10.932315 6.143108 36 H 6.937357 8.959941 3.347606 7.717570 8.244862 37 H 6.873942 9.084581 4.065376 5.634827 8.089735 38 H 8.036551 10.276334 5.828176 3.489835 9.088375 39 H 6.612112 8.655728 4.887882 3.492757 7.471054 40 H 5.152337 7.215933 2.524627 5.646798 6.236243 41 H 4.136850 4.399838 4.942391 10.693300 4.476117 42 H 7.042166 6.038802 8.286365 14.894319 6.981670 43 H 6.665490 5.967942 7.441372 14.662569 6.889538 44 H 3.260245 3.972115 4.039222 10.879022 4.124442 45 H 2.515568 4.194344 2.734779 9.116718 3.750674 46 H 5.640295 6.899302 3.003164 9.652916 6.634608 47 H 6.653131 7.873712 3.486194 10.574163 7.728596 48 H 6.077402 6.861581 4.185586 11.333103 6.940690 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342375 1.553598 0.000000 14 C 4.761199 2.549908 1.563996 0.000000 15 C 5.837056 3.921431 2.559827 1.535487 0.000000 16 C 5.440840 2.967373 2.521406 1.506384 2.487594 17 C 7.217624 4.773384 4.810863 3.917144 4.684917 18 C 6.661493 4.353952 4.257715 3.669282 4.360462 19 C 10.318053 8.893417 8.893366 8.911166 9.277899 20 C 7.362425 5.317659 5.263315 4.931990 5.495732 21 C 8.331473 6.337364 6.493740 6.138073 6.787771 22 C 9.200956 7.409569 7.556363 7.334694 7.902970 23 C 9.203150 7.604128 7.591232 7.529402 7.943140 24 C 8.334724 6.780043 6.573036 6.590071 6.879373 25 C 7.371474 5.594214 5.324930 5.230490 5.568360 26 C 3.217758 2.512153 1.526222 2.538036 3.004373 27 C 3.596450 3.566528 2.532742 3.629380 3.683207 28 C 4.231159 4.701405 3.806291 4.779447 4.687027 29 C 4.541344 5.063000 4.350545 5.133886 5.128795 30 C 4.241797 4.382730 3.848984 4.427805 4.661924 31 C 3.585090 3.107797 2.563065 3.125049 3.627295 32 H 3.130874 4.459239 5.201468 6.632932 7.612542 33 H 1.080514 2.856851 3.532130 4.814537 5.835172 34 H 4.351446 2.648781 1.924641 2.495960 3.085106 35 H 4.879910 2.752047 2.166734 1.092269 2.154949 36 H 8.142223 5.731507 5.869892 4.953888 5.684894 37 H 8.570720 6.485533 6.781907 6.303524 7.067794 38 H 10.029282 8.262020 8.512848 8.264406 8.883785 39 H 8.587073 7.243792 6.918255 7.065651 7.216570 40 H 6.837593 5.128014 4.621408 4.608454 4.789190 41 H 3.895073 3.805302 2.724306 3.871266 3.833706 42 H 5.364971 6.107475 5.433379 6.185752 6.097085 43 H 4.901139 5.065828 4.698199 5.102198 5.375210 44 H 2.739456 1.090524 2.189891 2.811051 4.229418 45 H 3.310253 1.090398 2.180603 2.759711 4.196305 46 H 6.013979 4.218059 2.779553 2.168796 1.091947 47 H 6.795736 4.716546 3.511106 2.172221 1.092440 48 H 5.800293 4.242882 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735583 6.614200 5.702977 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717085 3.035109 2.503617 3.719897 1.400048 22 C 5.973011 4.411852 3.775559 2.453672 2.420809 23 C 6.316785 5.203120 4.267286 1.435700 2.792612 24 C 5.538077 4.939009 3.764649 2.454370 2.420719 25 C 4.155344 3.756387 2.486703 3.720909 1.399619 26 C 3.866603 6.243160 5.750364 10.265587 6.752708 27 C 4.883015 7.242770 6.558779 10.508383 7.369659 28 C 6.138801 8.536366 7.912797 11.845066 8.751338 29 C 6.585606 8.990817 8.553181 12.888437 9.542921 30 C 5.873506 8.211966 7.955601 12.700153 9.081660 31 C 4.526806 6.845977 6.598000 11.456125 7.748367 32 H 6.799626 7.999863 7.096245 8.866400 7.171520 33 H 5.699173 7.612351 7.191510 11.226124 8.044346 34 H 2.462903 4.205595 3.185718 7.077233 3.780446 35 H 2.119923 4.266239 4.328776 9.791503 5.699084 36 H 3.490190 1.079737 2.208318 6.610868 2.939436 37 H 4.822917 2.753819 2.728976 4.585129 2.160759 38 H 6.860115 5.077917 4.649085 2.674427 3.403840 39 H 6.179636 5.875501 4.633399 2.675656 3.403792 40 H 3.777270 4.022339 2.685850 4.594618 2.150442 41 H 4.905381 7.146770 6.288548 9.751888 6.912510 42 H 7.650973 10.058722 9.631167 13.907538 10.615008 43 H 6.516478 8.769535 8.653841 13.590472 9.854895 44 H 3.359461 5.097875 4.953241 9.791481 6.061264 45 H 2.575737 3.926603 3.505842 8.032519 4.421616 46 H 2.771993 4.808300 4.204380 8.591976 5.104571 47 H 2.697881 4.501964 4.416666 9.466636 5.610880 48 H 3.440266 5.717017 5.413288 10.251237 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788416 2.425799 1.398936 0.000000 25 C 2.413841 2.788735 2.407917 1.386168 0.000000 26 C 8.008378 9.046003 9.003608 7.910635 6.707495 27 C 8.683873 9.587472 9.346251 8.140963 7.064480 28 C 10.067093 10.970999 10.707359 9.482129 8.429807 29 C 10.820962 11.824535 11.687968 10.518372 9.384633 30 C 10.294405 11.398308 11.424174 10.348658 9.125606 31 C 8.937425 10.065568 10.151214 9.126057 7.870813 32 H 7.926402 8.358543 8.084630 7.338293 6.851596 33 H 9.043216 9.999669 10.059126 9.171678 8.125463 34 H 5.098528 5.984129 5.823892 4.714526 3.533815 35 H 6.793270 8.061611 8.386628 7.535241 6.162733 36 H 2.942354 4.261479 5.271869 5.280241 4.280310 37 H 1.084486 2.133640 3.385883 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407505 2.156281 1.083985 2.147817 40 H 3.395018 3.872290 3.391184 2.142870 1.083571 41 H 8.245491 9.034188 8.660985 7.402984 6.428281 42 H 11.899087 12.891583 12.727157 11.538002 10.426086 43 H 11.020427 12.176490 12.285886 11.256877 10.001139 44 H 6.998487 8.151131 8.472237 7.719716 6.495221 45 H 5.339960 6.428700 6.725870 6.025067 4.851141 46 H 6.463403 7.450191 7.320490 6.160232 4.928939 47 H 6.816529 7.973387 8.115801 7.142585 5.826639 48 H 7.844925 8.947017 8.939307 7.825650 6.543504 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385410 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394812 2.379015 2.720871 2.393842 1.384226 32 H 5.571987 5.508216 6.292271 7.062111 7.113006 33 H 3.039447 3.519028 3.894033 3.885989 3.446283 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757144 4.038897 4.997521 5.053976 4.097898 36 H 7.296653 8.317845 9.606331 10.030241 9.206809 37 H 8.305375 9.121418 10.490007 11.129294 10.478452 38 H 10.017192 10.603384 11.987694 12.811001 12.339059 39 H 8.138883 8.185048 9.473541 10.602765 10.574513 40 H 5.903059 6.145387 7.489172 8.493102 8.325130 41 H 2.145680 1.081632 2.146286 3.402938 3.867573 42 H 3.907721 3.404379 2.147170 1.083163 2.162536 43 H 3.409880 3.868969 3.377845 2.162527 1.083423 44 H 2.748601 3.987472 4.922256 4.980823 4.053172 45 H 3.461190 4.469665 5.690335 6.120463 5.429144 46 H 3.332313 3.678808 4.772530 5.478592 5.250848 47 H 4.011283 4.743901 5.668830 5.992906 5.429117 48 H 2.669413 3.205990 3.958344 4.274022 3.879767 31 32 33 34 35 31 C 0.000000 32 H 6.416088 0.000000 33 H 2.987660 4.161773 0.000000 34 H 4.435530 4.999043 4.917473 0.000000 35 H 2.822258 7.126004 4.727878 3.497595 0.000000 36 H 7.843299 8.811859 8.542820 5.245360 5.211421 37 H 9.099608 8.383359 9.217217 5.628667 6.805512 38 H 10.991840 9.103669 10.832832 7.004690 8.928714 39 H 9.428026 7.387982 9.449266 5.000127 8.073204 40 H 7.128107 6.501650 7.550370 2.758972 5.623681 41 H 3.366855 5.163993 4.095513 3.167664 4.521607 42 H 3.386797 7.822924 4.648124 6.929941 6.061526 43 H 2.135387 7.906618 3.970825 6.557121 4.570429 44 H 2.817153 5.159667 2.705669 3.630503 2.567503 45 H 4.112117 4.598775 3.800786 2.535806 3.068460 46 H 4.260282 7.381389 6.168682 2.655960 3.061226 47 H 4.435394 8.581578 6.759707 3.899531 2.514259 48 H 3.079932 7.835955 5.637736 3.749931 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336693 0.000000 38 H 4.727125 2.458309 0.000000 39 H 6.290730 4.956591 4.301984 0.000000 40 H 4.746271 4.297257 4.956165 2.472960 0.000000 41 H 8.222498 8.794625 10.072398 7.344530 5.464486 42 H 11.094231 12.212389 13.882500 11.581778 9.514919 43 H 9.715156 11.120604 13.085372 11.535276 9.242367 44 H 5.988212 7.000935 8.947572 8.244563 6.076723 45 H 4.832383 5.444011 7.240900 6.600373 4.560009 46 H 5.819320 6.901117 8.477538 6.381345 4.040920 47 H 5.394068 7.007695 8.907845 7.553418 5.155223 48 H 6.714880 8.126433 9.937832 8.087019 5.700769 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469893 5.977601 4.533245 0.000000 45 H 4.538880 7.175541 6.084896 1.772508 0.000000 46 H 3.518088 6.438960 6.085580 4.762005 4.407688 47 H 4.912418 6.912937 6.010032 4.911739 4.850882 48 H 3.563359 5.175724 4.578575 4.426070 4.754449 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415589846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991054137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000008 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1361 715. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3657 3654. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000395 0.000000861 0.000000563 2 9 0.000000164 0.000001600 0.000001424 3 9 -0.000001333 0.000000090 -0.000000345 4 8 -0.000000146 -0.000000103 -0.000000215 5 7 0.000001423 -0.000002167 0.000000035 6 7 0.000000426 -0.000000419 -0.000000466 7 7 0.000002361 -0.000000718 -0.000000312 8 7 -0.000000370 0.000000672 -0.000000476 9 7 -0.000001105 -0.000002102 -0.000002677 10 6 0.000000965 -0.000001318 -0.000000586 11 6 0.000002084 0.000000406 0.000001983 12 6 0.000000643 0.000000285 0.000000833 13 6 0.000000355 0.000001551 0.000000870 14 6 -0.000000518 -0.000000196 0.000000811 15 6 -0.000000700 0.000000901 -0.000000307 16 6 -0.000000675 0.000000903 0.000001369 17 6 -0.000000175 0.000001538 0.000000485 18 6 0.000000150 -0.000000286 -0.000000286 19 6 0.000000615 -0.000003280 -0.000000625 20 6 -0.000000223 -0.000000574 -0.000000493 21 6 0.000000252 -0.000000723 0.000000072 22 6 -0.000000295 -0.000001279 -0.000000786 23 6 0.000000356 -0.000002127 -0.000000437 24 6 -0.000000607 -0.000001366 -0.000001341 25 6 0.000000184 -0.000001008 -0.000001001 26 6 0.000001352 -0.000000210 -0.000000054 27 6 -0.000000538 0.000000493 -0.000000436 28 6 -0.000000701 0.000000363 0.000000773 29 6 -0.000000216 0.000000798 0.000000121 30 6 -0.000000109 0.000001462 0.000000235 31 6 -0.000000849 0.000001970 0.000000921 32 1 0.000001635 -0.000001796 -0.000000496 33 1 0.000001180 0.000000116 0.000000081 34 1 -0.000000425 -0.000000444 -0.000000166 35 1 -0.000000491 0.000001628 0.000000681 36 1 0.000000030 0.000000598 0.000000591 37 1 0.000000611 -0.000000291 -0.000000004 38 1 0.000000674 -0.000001221 -0.000000766 39 1 -0.000000955 -0.000001872 -0.000001530 40 1 -0.000000891 -0.000000837 -0.000000718 41 1 -0.000000926 0.000000040 -0.000000385 42 1 -0.000000601 0.000001176 0.000000525 43 1 0.000000042 0.000001843 0.000001153 44 1 0.000000775 0.000000827 0.000000861 45 1 0.000001066 0.000000297 0.000000098 46 1 -0.000001851 0.000001022 -0.000000298 47 1 -0.000001686 0.000001525 0.000000410 48 1 -0.000001351 0.000001375 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001006 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 0.000001485 RMS 0.000000281 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= -2.91D-10 DEPred=-2.72D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00100 0.00274 0.00460 0.00647 Eigenvalues --- 0.00689 0.00845 0.01135 0.01292 0.01410 Eigenvalues --- 0.01527 0.01659 0.01848 0.01893 0.01928 Eigenvalues --- 0.02010 0.02042 0.02074 0.02111 0.02141 Eigenvalues --- 0.02163 0.02177 0.02256 0.02343 0.02398 Eigenvalues --- 0.02419 0.02574 0.02747 0.02809 0.03011 Eigenvalues --- 0.03320 0.03523 0.03778 0.04000 0.04416 Eigenvalues --- 0.04796 0.04916 0.05351 0.05393 0.05537 Eigenvalues --- 0.05757 0.05963 0.06328 0.06870 0.07078 Eigenvalues --- 0.07320 0.07792 0.08337 0.09059 0.09843 Eigenvalues --- 0.11227 0.12401 0.13095 0.14045 0.14116 Eigenvalues --- 0.14245 0.14618 0.14739 0.15192 0.15328 Eigenvalues --- 0.15433 0.15739 0.15809 0.15954 0.16159 Eigenvalues --- 0.16762 0.17978 0.18591 0.19350 0.19877 Eigenvalues --- 0.20487 0.21057 0.21225 0.21572 0.21999 Eigenvalues --- 0.22426 0.22974 0.23072 0.23169 0.23685 Eigenvalues --- 0.24316 0.24603 0.24867 0.25365 0.26136 Eigenvalues --- 0.27538 0.28468 0.28850 0.29217 0.29854 Eigenvalues --- 0.30976 0.31634 0.33000 0.33588 0.33917 Eigenvalues --- 0.34128 0.34333 0.34425 0.34878 0.35100 Eigenvalues --- 0.35265 0.35420 0.35534 0.35632 0.35719 Eigenvalues --- 0.35785 0.35912 0.36007 0.36463 0.37006 Eigenvalues --- 0.37504 0.37712 0.38354 0.39662 0.40103 Eigenvalues --- 0.40981 0.42364 0.42830 0.43926 0.44242 Eigenvalues --- 0.44564 0.44954 0.45699 0.46430 0.47020 Eigenvalues --- 0.47680 0.48745 0.49150 0.49878 0.50683 Eigenvalues --- 0.51049 0.51368 0.52626 0.53962 0.58517 Eigenvalues --- 0.58863 0.65020 1.22475 Eigenvalue 1 is 4.91D-08 Eigenvector: D76 D67 D65 D75 D63 1 -0.28632 0.20660 0.20116 -0.19004 0.18215 D74 D69 D68 D66 D93 1 -0.16109 -0.15849 0.15576 0.15032 -0.14429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-3.62588904D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.34046 0.08551 0.00886 0.20351 0.36167 Iteration 1 RMS(Cart)= 0.00005072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00001 -0.00001 3.27676 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 -0.00002 -0.00001 2.65227 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00001 0.00001 2.54131 R9 2.73406 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 -0.00002 -0.00002 2.56898 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 0.00001 0.00001 2.60705 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04226 R17 2.04187 0.00000 0.00000 0.00001 0.00001 2.04188 R18 2.93588 0.00000 0.00000 -0.00001 -0.00001 2.93586 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00001 2.90166 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84664 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 -0.00001 -0.00001 2.58128 R30 2.04041 0.00000 0.00000 -0.00001 -0.00001 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00002 -0.00002 2.71306 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63364 0.00000 0.00000 0.00001 0.00000 2.63364 R44 2.63581 0.00000 0.00000 -0.00001 0.00000 2.63581 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61581 0.00000 0.00000 0.00001 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00001 0.00001 1.56300 A2 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0.00089 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 -0.00002 -0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.541207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992076 7.926138 6.673666 2 9 0 -2.014837 10.809420 2.836342 3 9 0 2.403523 9.481197 -0.007332 4 8 0 1.073317 8.394789 4.462050 5 7 0 1.118738 11.163815 5.087797 6 7 0 2.143225 10.900636 5.930157 7 7 0 2.713959 12.533189 4.472694 8 7 0 -0.509802 7.358312 6.485083 9 7 0 3.787319 4.284629 11.983477 10 6 0 3.070937 11.746318 5.522217 11 6 0 1.479692 12.132295 4.227417 12 6 0 -0.105608 10.394887 5.142189 13 6 0 -0.065302 9.168677 4.189073 14 6 0 -1.364278 8.316416 4.369068 15 6 0 -1.369645 7.100482 3.431410 16 6 0 -1.497248 7.857342 5.797616 17 6 0 -2.208350 7.236509 8.038588 18 6 0 -0.889725 7.008703 7.764420 19 6 0 2.997175 4.747602 11.272015 20 6 0 0.110886 6.432156 8.681625 21 6 0 -0.107452 6.402904 10.064230 22 6 0 0.833250 5.848467 10.917198 23 6 0 2.017905 5.320012 10.391913 24 6 0 2.251879 5.352257 9.013059 25 6 0 1.301884 5.905492 8.168718 26 6 0 0.057817 9.654055 2.747338 27 6 0 1.183243 9.331034 1.991450 28 6 0 1.306109 9.807501 0.696364 29 6 0 0.342993 10.607102 0.103549 30 6 0 -0.785419 10.935798 0.846402 31 6 0 -0.906460 10.458312 2.140020 32 1 0 4.037456 11.801888 6.002529 33 1 0 0.820495 12.509002 3.458605 34 1 0 0.916334 7.957523 5.317662 35 1 0 -2.220432 8.952091 4.132499 36 1 0 -2.756590 7.022882 8.943916 37 1 0 -1.010509 6.831399 10.484933 38 1 0 0.658942 5.831156 11.986845 39 1 0 3.171078 4.943616 8.609195 40 1 0 1.477167 5.927214 7.099635 41 1 0 1.959019 8.713521 2.423630 42 1 0 0.474272 10.962602 -0.911159 43 1 0 -1.570824 11.558064 0.434423 44 1 0 -0.944907 11.045814 4.894980 45 1 0 -0.214868 10.059264 6.173877 46 1 0 -0.487760 6.482559 3.612519 47 1 0 -2.263883 6.495606 3.598402 48 1 0 -1.362004 7.422362 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898302 0.000000 3 F 8.727338 5.419646 0.000000 4 O 4.651698 4.243826 4.788017 0.000000 5 N 5.467753 3.874783 5.517447 2.839213 0.000000 6 N 5.980950 5.183579 6.110347 3.095046 1.352186 7 N 7.656895 5.292499 5.429702 4.451761 2.190495 8 N 2.553366 5.242956 7.426005 2.770056 4.368799 9 N 9.349593 12.645473 13.141489 8.990612 10.099254 10 C 7.258081 5.827247 6.012665 4.043165 2.083053 11 C 6.608525 3.987082 5.080835 3.766848 1.344803 12 C 4.095344 3.022238 5.800702 2.419265 1.446801 13 C 4.035234 2.884893 4.878789 1.403521 2.488017 14 C 2.848370 2.997923 5.891173 2.440626 3.845728 15 C 3.718362 3.811377 5.632899 2.950511 5.044437 16 C 1.733986 4.213289 7.179857 2.946250 4.275511 17 C 1.718379 6.313993 9.541741 4.990248 5.932994 18 C 2.539943 6.324340 8.795387 4.084166 5.335091 19 C 8.192621 11.533710 12.246755 7.961082 9.107188 20 C 3.986509 7.605687 9.489511 4.752159 6.026605 21 C 4.705021 8.677434 10.826692 6.061868 6.995335 22 C 6.079260 9.900651 11.619288 6.943366 7.894071 23 C 6.761447 10.172672 11.207518 6.746094 7.943059 24 C 6.292590 9.281019 9.921623 5.599794 7.103935 25 C 4.975569 7.967645 8.991500 4.470820 6.097178 26 C 5.263420 2.374591 3.622213 2.357377 2.980383 27 C 6.428854 3.623145 2.346649 2.644334 3.598697 28 C 7.598819 4.075785 1.343868 4.028689 4.599933 29 C 7.840707 3.615031 2.350690 4.942088 5.074883 30 C 6.919854 2.342498 3.607503 4.794218 4.654808 31 C 5.596038 1.355227 4.064710 3.683675 3.645346 32 H 8.055195 6.902172 6.646335 4.771531 3.124545 33 H 6.773105 3.363763 4.866858 4.242354 2.133716 34 H 4.137077 4.783516 5.734882 0.973610 3.220887 35 H 2.847023 2.274195 6.228894 3.356780 4.117570 36 H 2.454661 7.224301 10.620495 6.052887 6.858218 37 H 4.432925 8.679532 11.347453 6.562137 7.241036 38 H 6.778551 10.754716 12.658067 7.960306 8.731869 39 H 7.115208 9.727652 9.768487 5.788784 7.436614 40 H 4.914395 7.362451 7.999869 3.634402 5.621206 41 H 6.572375 4.511613 2.587757 2.245265 3.715885 42 H 8.874979 4.501432 2.594894 5.985306 6.036828 43 H 7.357921 2.554766 4.505992 5.763642 5.389162 44 H 4.133643 2.332086 6.139437 3.359850 2.075990 45 H 3.537357 3.865457 6.737766 2.712978 2.044042 46 H 4.210242 4.653615 5.518575 2.610611 5.164440 47 H 3.468996 4.387682 6.610579 3.935695 5.954209 48 H 4.613112 3.478457 4.914668 3.343578 5.238636 6 7 8 9 10 6 N 0.000000 7 N 2.261674 0.000000 8 N 4.460331 6.420413 0.000000 9 N 9.116868 11.207262 7.625295 0.000000 10 C 1.319941 1.359448 5.744859 9.896358 0.000000 11 C 2.203766 1.320716 5.643231 11.272421 2.087474 12 C 2.435965 3.601461 3.344776 9.964606 3.472927 13 C 3.302823 4.373177 2.957476 9.972429 4.272879 14 C 4.627933 5.867191 2.474997 10.038600 5.724082 15 C 5.746752 6.875639 3.182880 10.375990 6.758257 16 C 4.746814 6.430648 1.302571 8.885708 6.005688 17 C 6.066919 8.062230 2.305055 7.760399 7.385213 18 C 5.264071 7.371699 1.379591 6.862636 6.569575 19 C 8.192954 10.340520 6.483010 1.159677 9.058015 20 C 5.627459 7.855807 2.463294 5.387974 6.854493 21 C 6.510430 8.763906 3.726256 4.831133 7.699618 22 C 7.218797 9.473870 4.871044 3.508428 8.300465 23 C 7.146071 9.356900 5.080088 2.595365 8.131434 24 C 6.348275 8.508479 4.247564 3.510099 7.330815 25 C 5.538092 7.718868 2.868365 4.832905 6.651974 26 C 4.004152 4.280346 4.423049 11.315750 4.599611 27 C 4.347256 4.330527 5.191413 11.492956 4.675822 28 C 5.411866 4.865397 6.542577 12.808491 5.492039 29 C 6.105437 5.331109 7.211509 13.891355 6.172638 30 C 5.867091 5.286520 6.683494 13.754360 6.114873 31 C 4.884810 4.780577 5.352281 12.531543 5.377537 32 H 2.098953 2.151009 6.376188 9.609552 1.080715 33 H 3.231876 2.148061 6.120365 12.211298 3.147169 34 H 3.246894 4.988201 1.937986 8.134237 4.363385 35 H 5.105870 6.106408 3.316782 10.932344 6.143095 36 H 6.937428 8.960035 3.347601 7.717494 8.244934 37 H 6.873915 9.084553 4.065360 5.634787 8.089696 38 H 8.036554 10.276323 5.828169 3.489771 9.088359 39 H 6.612096 8.655705 4.887892 3.492821 7.471026 40 H 5.152304 7.215912 2.524630 5.646840 6.236211 41 H 4.136802 4.399825 4.942374 10.693384 4.476099 42 H 7.042219 6.038941 8.286356 14.894403 6.981777 43 H 6.665543 5.968071 7.441383 14.662647 6.889633 44 H 3.260250 3.972142 4.039235 10.879080 4.124456 45 H 2.515534 4.194325 2.734772 9.116763 3.750644 46 H 5.640295 6.899350 3.003173 9.652986 6.634639 47 H 6.653118 7.873736 3.486257 10.574259 7.728607 48 H 6.077362 6.861589 4.185601 11.333167 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523603 0.000000 13 C 3.342380 1.553591 0.000000 14 C 4.761214 2.549903 1.563997 0.000000 15 C 5.837079 3.921436 2.559843 1.535490 0.000000 16 C 5.440857 2.967386 2.521404 1.506379 2.487580 17 C 7.217715 4.773469 4.810893 3.917146 4.684871 18 C 6.661511 4.353984 4.257730 3.669295 4.360473 19 C 10.318082 8.893473 8.893409 8.911194 9.277944 20 C 7.362417 5.317680 5.263327 4.932007 5.495761 21 C 8.331467 6.337383 6.493747 6.138079 6.787787 22 C 9.200954 7.409597 7.556378 7.334706 7.902994 23 C 9.203146 7.604161 7.591258 7.529426 7.943184 24 C 8.334720 6.780081 6.573068 6.590105 6.879428 25 C 7.371468 5.594245 5.324955 5.230517 5.568407 26 C 3.217769 2.512141 1.526221 2.538038 3.004386 27 C 3.596456 3.566522 2.532740 3.629378 3.683216 28 C 4.231210 4.701417 3.806295 4.779441 4.687012 29 C 4.541430 5.063020 4.350549 5.133874 5.128759 30 C 4.241886 4.382751 3.848991 4.427800 4.661891 31 C 3.585131 3.107797 2.563069 3.125055 3.627293 32 H 3.130870 4.459239 5.201445 6.632905 7.612529 33 H 1.080519 2.856852 3.532137 4.814556 5.835199 34 H 4.351405 2.648755 1.924634 2.495962 3.085152 35 H 4.879921 2.752021 2.166725 1.092267 2.154953 36 H 8.142331 5.731601 5.869923 4.953887 5.684836 37 H 8.570713 6.485539 6.781898 6.303510 7.067784 38 H 10.029293 8.262052 8.512862 8.264410 8.883796 39 H 8.587076 7.243836 6.918293 7.065686 7.216626 40 H 6.837593 5.128048 4.621435 4.608480 4.789235 41 H 3.895050 3.805291 2.724304 3.871269 3.833734 42 H 5.365073 6.107502 5.433385 6.185739 6.097041 43 H 4.901244 5.065856 4.698209 5.102193 5.375169 44 H 2.739482 1.090523 2.189898 2.811061 4.229431 45 H 3.310242 1.090395 2.180587 2.759709 4.196311 46 H 6.014024 4.218085 2.779589 2.168797 1.091947 47 H 6.795755 4.716548 3.511121 2.172227 1.092440 48 H 5.800295 4.242863 2.824209 2.173783 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431677 0.000000 18 C 2.226565 1.365956 0.000000 19 C 7.735591 6.614166 5.702964 0.000000 20 C 3.596493 2.537584 1.474752 4.228298 0.000000 21 C 4.717088 3.035110 2.503611 3.719876 1.400044 22 C 5.973016 4.411846 3.775553 2.453644 2.420803 23 C 6.316796 5.203108 4.267284 1.435689 2.792610 24 C 5.538093 4.938991 3.764649 2.454375 2.420719 25 C 4.155356 3.756365 2.486701 3.720910 1.399616 26 C 3.866600 6.243185 5.750377 10.265633 6.752719 27 C 4.883001 7.242777 6.558780 10.508429 7.369660 28 C 6.138786 8.536373 7.912797 11.845112 8.751337 29 C 6.585595 8.990833 8.553187 12.888485 9.542926 30 C 5.873509 8.212004 7.955622 12.700204 9.081678 31 C 4.526818 6.846023 6.598027 11.456173 7.748389 32 H 6.799586 7.999894 7.096195 8.866375 7.171438 33 H 5.699197 7.612446 7.191535 11.226159 8.044348 34 H 2.462879 4.205586 3.185708 7.077275 3.780442 35 H 2.119926 4.266251 4.328786 9.791519 5.699094 36 H 3.490196 1.079733 2.208302 6.610806 2.939417 37 H 4.822906 2.753823 2.728959 4.585111 2.160750 38 H 6.860113 5.077905 4.649071 2.674399 3.403828 39 H 6.179648 5.875474 4.633395 2.675681 3.403788 40 H 3.777273 4.022302 2.685839 4.594634 2.150438 41 H 4.905365 7.146767 6.288544 9.751933 6.912505 42 H 7.650960 10.058737 9.631172 13.907587 10.615013 43 H 6.516487 8.769584 8.653869 13.590527 9.854919 44 H 3.359492 5.097977 4.953281 9.791530 6.061289 45 H 2.575758 3.926711 3.505878 8.032558 4.421632 46 H 2.771956 4.808217 4.204364 8.592015 5.104582 47 H 2.697888 4.501918 4.416705 9.466710 5.610946 48 H 3.440251 5.716981 5.413294 10.251274 6.539416 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407732 1.399499 0.000000 24 C 2.788415 2.425794 1.398936 0.000000 25 C 2.413838 2.788730 2.407918 1.386171 0.000000 26 C 8.008384 9.046016 9.003633 7.910666 6.707517 27 C 8.683871 9.587479 9.346269 8.140985 7.064492 28 C 10.067092 10.971007 10.707375 9.482146 8.429814 29 C 10.820968 11.824549 11.687989 10.518394 9.384644 30 C 10.294422 11.398331 11.424205 10.348690 9.125629 31 C 8.937441 10.065591 10.151245 9.126092 7.870842 32 H 7.926330 8.358476 8.084553 7.338209 6.851511 33 H 9.043219 9.999675 10.059132 9.171685 8.125468 34 H 5.098519 5.984131 5.823912 4.714557 3.533837 35 H 6.793267 8.061613 8.386642 7.535266 6.162754 36 H 2.942347 4.261460 5.271837 5.280201 4.280269 37 H 1.084486 2.133648 3.385888 3.872654 3.401370 38 H 2.147255 1.083895 2.156817 3.407374 3.872596 39 H 3.872390 3.407502 2.156285 1.083984 2.147815 40 H 3.395014 3.872288 3.391193 2.142883 1.083575 41 H 8.245485 9.034190 8.660999 7.403002 6.428288 42 H 11.899093 12.891597 12.727178 11.538022 10.426095 43 H 11.020450 12.176521 12.285922 11.256913 10.001167 44 H 6.998507 8.151158 8.472269 7.719754 6.495255 45 H 5.339977 6.428721 6.725891 6.025090 4.851159 46 H 6.463401 7.450199 7.320523 6.160279 4.928973 47 H 6.816577 7.973443 8.115881 7.142679 5.826725 48 H 7.844933 8.947031 8.939339 7.825691 6.543536 26 27 28 29 30 26 C 0.000000 27 C 1.393662 0.000000 28 C 2.405883 1.385411 0.000000 29 C 2.824755 2.428691 1.385057 0.000000 30 C 2.442840 2.786042 2.381187 1.390390 0.000000 31 C 1.394810 2.379010 2.720874 2.393843 1.384229 32 H 5.571982 5.508213 6.292314 7.062190 7.113077 33 H 3.039458 3.519036 3.894086 3.886082 3.446380 34 H 3.197161 3.608526 4.993068 5.876730 5.635445 35 H 2.757144 4.038898 4.997523 5.053973 4.097900 36 H 7.296680 8.317850 9.606338 10.030260 9.206853 37 H 8.305365 9.121403 10.489994 11.129287 10.478456 38 H 10.017205 10.603394 11.987706 12.811019 12.339085 39 H 8.138919 8.185077 9.473562 10.602790 10.574548 40 H 5.903083 6.145399 7.489176 8.493110 8.325150 41 H 2.145684 1.081633 2.146283 3.402935 3.867570 42 H 3.907727 3.404378 2.147170 1.083165 2.162536 43 H 3.409883 3.868964 3.377844 2.162522 1.083422 44 H 2.748603 3.987478 4.922283 4.980860 4.053211 45 H 3.461174 4.469646 5.690334 6.120475 5.429164 46 H 3.332353 3.678848 4.772542 5.478583 5.250842 47 H 4.011284 4.743904 5.668802 5.992846 5.429057 48 H 2.669403 3.205977 3.958305 4.273959 3.879709 31 32 33 34 35 31 C 0.000000 32 H 6.416110 0.000000 33 H 2.987703 4.161778 0.000000 34 H 4.435530 4.998958 4.917442 0.000000 35 H 2.822268 7.125975 4.727895 3.497582 0.000000 36 H 7.843351 8.811907 8.542932 5.245345 5.211434 37 H 9.099610 8.383296 9.217214 5.628639 6.805488 38 H 10.991862 9.103627 10.832848 7.004691 8.928706 39 H 9.428065 7.387910 9.449280 5.000170 8.073231 40 H 7.128135 6.501577 7.550381 2.759006 5.623701 41 H 3.366853 5.163954 4.095496 3.167671 4.521610 42 H 3.386801 7.823027 4.648232 6.929944 6.061524 43 H 2.135391 7.906710 3.970941 6.557124 4.570433 44 H 2.817169 5.159675 2.705686 3.630485 2.567493 45 H 4.112121 4.598734 3.800776 2.535752 3.068443 46 H 4.260302 7.381394 6.168730 2.656033 3.061228 47 H 4.435372 8.581569 6.759724 3.899595 2.514253 48 H 3.079908 7.835924 5.637742 3.749954 2.474155 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727101 2.458311 0.000000 39 H 6.290678 4.956590 4.301985 0.000000 40 H 4.746215 4.297246 4.956162 2.472968 0.000000 41 H 8.222491 8.794606 10.072404 7.344555 5.464495 42 H 11.094249 12.212384 13.882520 11.581801 9.514922 43 H 9.715214 11.120615 13.085404 11.535314 9.242390 44 H 5.988327 7.000941 8.947600 8.244608 6.076760 45 H 4.832502 5.444021 7.240928 6.600399 4.560027 46 H 5.819220 6.901089 8.477534 6.381396 4.040956 47 H 5.394006 7.007711 8.907883 7.553511 5.155304 48 H 6.714834 8.126419 9.937836 8.087061 5.700798 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950572 2.519441 0.000000 44 H 4.469893 5.977645 4.533293 0.000000 45 H 4.538850 7.175560 6.084928 1.772517 0.000000 46 H 3.518150 6.438941 6.085563 4.762036 4.407702 47 H 4.912448 6.912864 6.009957 4.911742 4.850896 48 H 3.563366 5.175653 4.578510 4.426064 4.754433 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774210 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321924 0.0729797 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 3126.5402800844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4978266585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000066 -0.000011 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3667 3666. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000007552 0.000001140 -0.000001362 2 9 0.000000565 0.000000530 0.000001634 3 9 0.000000104 -0.000000347 -0.000002120 4 8 0.000003567 -0.000002958 -0.000003247 5 7 0.000011403 0.000013071 -0.000004158 6 7 0.000001571 -0.000001099 0.000004346 7 7 -0.000007082 0.000001490 -0.000005173 8 7 -0.000003467 0.000004335 0.000000280 9 7 -0.000004164 -0.000002702 -0.000006416 10 6 -0.000002086 -0.000010907 0.000000282 11 6 -0.000001658 -0.000002176 0.000001837 12 6 0.000003981 -0.000001904 0.000003288 13 6 -0.000004647 0.000002194 -0.000001024 14 6 0.000002455 -0.000001366 -0.000000635 15 6 0.000000593 0.000004147 -0.000001051 16 6 0.000002992 -0.000002363 0.000010701 17 6 0.000000678 0.000006768 0.000001793 18 6 0.000006385 -0.000004421 -0.000009651 19 6 0.000011440 -0.000002952 0.000007455 20 6 -0.000002194 -0.000001454 -0.000003524 21 6 0.000000068 -0.000000089 0.000001464 22 6 -0.000005765 0.000001363 0.000000008 23 6 -0.000005030 -0.000004988 -0.000005267 24 6 -0.000003089 -0.000000317 -0.000005259 25 6 0.000003783 -0.000001571 -0.000001624 26 6 0.000004089 -0.000002523 -0.000002808 27 6 0.000000406 -0.000000940 -0.000000885 28 6 -0.000004022 0.000001855 0.000004966 29 6 0.000002712 0.000000205 -0.000002805 30 6 -0.000000312 0.000001590 0.000003496 31 6 -0.000003812 0.000002863 -0.000001516 32 1 0.000003513 -0.000000464 0.000001448 33 1 0.000004874 0.000000131 0.000001925 34 1 -0.000000247 -0.000001699 0.000001223 35 1 -0.000002496 0.000001602 0.000000986 36 1 -0.000002693 0.000000433 0.000002667 37 1 0.000001224 -0.000000582 0.000001175 38 1 0.000001795 -0.000000953 0.000000777 39 1 0.000000404 -0.000001952 -0.000001050 40 1 0.000000117 -0.000001007 0.000002080 41 1 -0.000001843 0.000000172 -0.000000250 42 1 -0.000001142 0.000000843 0.000001696 43 1 -0.000000271 0.000002144 0.000001591 44 1 0.000001577 0.000001555 0.000000863 45 1 -0.000002205 0.000000168 0.000001852 46 1 -0.000001519 0.000001220 -0.000000959 47 1 -0.000002099 0.000001633 0.000001087 48 1 -0.000000900 0.000000280 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013071 RMS 0.000003554 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 0.000007999 RMS 0.000001973 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= 2.18D-09 DEPred=-5.54D-11 R=-3.93D+01 Trust test=-3.93D+01 RLast= 3.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00092 0.00251 0.00462 0.00585 Eigenvalues --- 0.00698 0.00880 0.01119 0.01284 0.01517 Eigenvalues --- 0.01627 0.01754 0.01834 0.01921 0.01983 Eigenvalues --- 0.01994 0.02041 0.02109 0.02128 0.02130 Eigenvalues --- 0.02173 0.02233 0.02255 0.02380 0.02395 Eigenvalues --- 0.02454 0.02690 0.02719 0.02788 0.03018 Eigenvalues --- 0.03117 0.03425 0.03896 0.04124 0.04599 Eigenvalues --- 0.04716 0.04816 0.05213 0.05345 0.05487 Eigenvalues --- 0.05654 0.06029 0.06471 0.06915 0.07176 Eigenvalues --- 0.07266 0.08008 0.08311 0.09088 0.10156 Eigenvalues --- 0.11306 0.12264 0.13112 0.13935 0.14101 Eigenvalues --- 0.14488 0.14612 0.14805 0.15218 0.15353 Eigenvalues --- 0.15400 0.15757 0.15831 0.15973 0.16143 Eigenvalues --- 0.16465 0.17689 0.18203 0.18672 0.19316 Eigenvalues --- 0.20546 0.20887 0.21287 0.21596 0.21956 Eigenvalues --- 0.22495 0.22952 0.23116 0.23423 0.23771 Eigenvalues --- 0.24429 0.24611 0.25120 0.25559 0.26672 Eigenvalues --- 0.27639 0.28490 0.28980 0.29314 0.29964 Eigenvalues --- 0.31333 0.31679 0.33193 0.33579 0.33636 Eigenvalues --- 0.34026 0.34307 0.34546 0.34917 0.35223 Eigenvalues --- 0.35298 0.35386 0.35579 0.35646 0.35722 Eigenvalues --- 0.35827 0.35909 0.36209 0.36652 0.36757 Eigenvalues --- 0.37526 0.37761 0.38127 0.39051 0.39714 Eigenvalues --- 0.40344 0.42293 0.43236 0.43712 0.44165 Eigenvalues --- 0.44709 0.45146 0.46359 0.46549 0.47137 Eigenvalues --- 0.47685 0.48467 0.49083 0.49972 0.50519 Eigenvalues --- 0.51208 0.51301 0.52384 0.53677 0.58422 Eigenvalues --- 0.59367 0.64237 1.22653 Eigenvalue 1 is 6.67D-08 Eigenvector: D73 D74 D75 D76 D65 1 -0.42190 -0.41697 -0.40794 -0.40301 0.15733 D67 D63 D14 D16 D66 1 0.14633 0.14525 0.13719 0.13636 0.11901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-1.75680772D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01397 0.47643 0.22966 0.14608 0.13387 Iteration 1 RMS(Cart)= 0.00012061 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 3.27676 0.00000 0.00001 -0.00001 0.00000 3.27676 R2 3.24727 0.00000 0.00001 -0.00001 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53954 0.00000 0.00001 -0.00001 0.00000 2.53954 R5 2.65227 0.00001 0.00002 -0.00001 0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 R7 2.55526 0.00000 0.00000 0.00002 0.00002 2.55528 R8 2.54131 -0.00001 -0.00002 0.00002 0.00000 2.54131 R9 2.73406 0.00000 0.00001 0.00002 0.00003 2.73408 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56898 0.00001 0.00002 0.00000 0.00002 2.56900 R12 2.49579 -0.00001 -0.00001 -0.00002 -0.00003 2.49576 R13 2.46150 -0.00001 -0.00001 0.00001 0.00000 2.46150 R14 2.60705 -0.00001 -0.00001 0.00000 -0.00002 2.60703 R15 2.19147 -0.00001 0.00000 -0.00001 -0.00001 2.19146 R16 2.04226 0.00000 0.00001 0.00000 0.00000 2.04226 R17 2.04188 0.00000 -0.00001 -0.00001 -0.00002 2.04187 R18 2.93586 0.00001 0.00001 0.00000 0.00002 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00001 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 -0.00001 0.00000 2.88414 R23 2.90166 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84664 0.00000 0.00001 0.00000 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58128 0.00001 0.00001 0.00001 0.00002 2.58130 R30 2.04040 0.00000 0.00001 0.00000 0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78689 R32 2.71306 0.00001 0.00002 0.00001 0.00003 2.71309 R33 2.64570 0.00000 0.00001 0.00001 0.00002 2.64572 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 -0.00001 0.00001 0.00000 2.61948 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 2.63364 0.00000 0.00000 0.00000 -0.00001 2.63363 R44 2.63581 0.00000 0.00001 0.00001 0.00001 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62746 0.00000 0.00001 0.00001 0.00001 2.62747 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 -0.00001 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56300 -0.00001 -0.00001 0.00000 -0.00001 1.56299 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91279 0.00001 0.00001 0.00000 0.00001 1.91281 A4 2.11098 0.00000 0.00000 -0.00001 -0.00001 2.11098 A5 2.25743 0.00000 -0.00001 0.00001 0.00000 2.25742 A6 1.78777 -0.00001 -0.00001 -0.00001 -0.00002 1.78775 A7 1.78553 0.00000 0.00000 0.00001 0.00001 1.78553 A8 1.95816 0.00000 0.00000 -0.00001 -0.00001 1.95815 A9 2.00963 0.00000 0.00000 0.00001 0.00001 2.00964 A10 2.12253 0.00000 0.00001 0.00000 0.00000 2.12253 A11 2.15100 0.00000 -0.00001 0.00000 -0.00001 2.15100 A12 1.92903 0.00000 0.00000 0.00000 -0.00001 1.92902 A13 2.14426 0.00000 0.00002 -0.00001 0.00001 2.14427 A14 2.20987 0.00000 -0.00002 0.00002 0.00000 2.20988 A15 1.95461 0.00000 0.00002 -0.00002 0.00000 1.95461 A16 1.90238 0.00000 -0.00002 -0.00002 -0.00004 1.90234 A17 1.85871 0.00000 0.00002 -0.00001 0.00002 1.85873 A18 1.93051 0.00000 -0.00002 0.00002 0.00000 1.93051 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89767 0.00000 -0.00002 0.00003 0.00001 1.89769 A21 1.91445 0.00000 0.00001 0.00000 0.00001 1.91445 A22 1.92937 0.00000 0.00000 -0.00001 -0.00002 1.92935 A23 1.86883 0.00000 -0.00001 0.00001 0.00001 1.86884 A24 1.91553 0.00000 0.00000 0.00001 0.00002 1.91554 A25 1.90775 0.00000 0.00001 -0.00002 -0.00001 1.90774 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94351 0.00000 -0.00001 0.00000 -0.00002 1.94349 A28 1.92679 0.00000 0.00000 0.00001 0.00001 1.92680 A29 1.88489 0.00000 0.00001 -0.00002 -0.00001 1.88488 A30 1.91502 0.00000 0.00002 0.00000 0.00001 1.91503 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88974 0.00000 -0.00001 0.00002 0.00001 1.88975 A33 1.92199 0.00000 0.00000 0.00002 0.00002 1.92201 A34 1.92621 0.00000 0.00000 -0.00001 -0.00001 1.92620 A35 1.92852 0.00000 0.00001 -0.00001 0.00000 1.92852 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89907 A37 1.89610 0.00000 -0.00001 0.00000 -0.00001 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98458 0.00001 0.00001 0.00000 0.00001 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00001 2.14496 A41 2.15357 -0.00001 -0.00002 -0.00001 -0.00002 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11044 0.00000 -0.00002 -0.00001 -0.00003 2.11041 A44 2.24652 0.00000 0.00001 0.00002 0.00003 2.24655 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07914 A51 2.10646 0.00000 0.00000 0.00000 0.00001 2.10647 A52 2.09983 0.00000 0.00001 0.00000 0.00001 2.09984 A53 2.07674 0.00000 -0.00001 0.00000 -0.00001 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09985 0.00000 0.00001 0.00001 0.00002 2.09986 A56 2.09498 0.00000 -0.00001 -0.00001 -0.00001 2.09496 A57 2.09190 0.00000 0.00002 0.00000 0.00003 2.09193 A58 2.09362 0.00000 -0.00002 0.00000 -0.00002 2.09360 A59 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A60 2.08857 0.00000 0.00000 0.00001 0.00001 2.08858 A61 2.09481 0.00000 -0.00001 -0.00001 -0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00001 2.10616 A64 2.08480 0.00000 0.00001 0.00000 0.00000 2.08481 A65 2.09221 0.00000 -0.00001 0.00000 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00001 2.09877 A67 2.13995 0.00000 -0.00001 -0.00001 -0.00002 2.13993 A68 2.04402 0.00000 0.00001 0.00001 0.00001 2.04403 A69 2.09315 0.00000 -0.00001 0.00000 -0.00001 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00001 0.00000 0.00001 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07590 0.00000 -0.00001 0.00000 -0.00001 2.07589 A74 2.13765 0.00000 0.00001 0.00000 0.00000 2.13765 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 -0.00001 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11876 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00001 0.00000 2.08412 A82 2.05140 0.00000 0.00001 0.00000 0.00001 2.05141 A83 2.14761 0.00000 0.00000 -0.00001 -0.00001 2.14760 A84 3.14089 0.00000 0.00004 0.00000 0.00004 3.14093 A85 3.14253 0.00000 0.00005 0.00000 0.00005 3.14258 D1 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 D2 3.12807 0.00000 0.00003 0.00002 0.00005 3.12812 D3 0.00823 0.00000 -0.00004 0.00000 -0.00004 0.00819 D4 -3.11232 0.00000 0.00001 -0.00001 0.00000 -3.11232 D5 1.24828 0.00000 0.00003 0.00000 0.00003 1.24832 D6 -0.86635 0.00000 0.00003 -0.00001 0.00002 -0.86633 D7 -2.96657 0.00000 0.00004 -0.00001 0.00003 -2.96654 D8 0.00556 0.00000 -0.00001 -0.00003 -0.00003 0.00553 D9 3.08556 0.00000 -0.00004 0.00003 -0.00001 3.08555 D10 -0.00683 0.00000 0.00000 0.00002 0.00002 -0.00682 D11 3.14111 0.00000 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0.00002 0.00001 -3.13694 D30 0.94365 0.00000 0.00002 -0.00002 0.00000 0.94365 D31 3.06660 0.00000 0.00003 -0.00003 0.00000 3.06660 D32 -1.10044 0.00000 0.00003 -0.00003 0.00000 -1.10044 D33 3.06947 0.00000 0.00000 -0.00005 -0.00005 3.06942 D34 -1.09076 0.00000 0.00000 -0.00006 -0.00006 -1.09081 D35 1.02538 0.00000 0.00000 -0.00005 -0.00005 1.02533 D36 -1.11838 0.00000 -0.00003 0.00000 -0.00003 -1.11840 D37 1.00458 0.00000 -0.00003 -0.00001 -0.00003 1.00454 D38 3.12072 0.00000 -0.00003 -0.00001 -0.00003 3.12069 D39 -1.03821 0.00000 0.00002 -0.00001 0.00001 -1.03820 D40 1.09351 0.00000 0.00003 -0.00001 0.00002 1.09353 D41 -3.12671 0.00000 0.00002 0.00001 0.00003 -3.12668 D42 3.13099 0.00000 0.00001 -0.00001 0.00000 3.13099 D43 -1.02048 0.00000 0.00002 -0.00001 0.00001 -1.02047 D44 1.04248 0.00000 0.00001 0.00000 0.00002 1.04250 D45 1.02665 0.00000 0.00000 0.00000 0.00000 1.02666 D46 -3.12481 0.00000 0.00001 0.00000 0.00001 -3.12480 D47 -1.06185 0.00000 0.00001 0.00002 0.00002 -1.06183 D48 -0.03070 0.00000 -0.00002 -0.00006 -0.00008 -0.03078 D49 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D50 2.04197 0.00000 -0.00002 -0.00006 -0.00008 2.04190 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13223 0.00000 -0.00001 -0.00005 -0.00006 -2.13230 D53 1.04242 0.00000 0.00001 0.00001 0.00001 1.04243 D54 1.00530 0.00000 -0.00005 0.00003 -0.00002 1.00528 D55 3.10230 0.00000 -0.00005 0.00003 -0.00002 3.10228 D56 -1.08948 0.00000 -0.00005 0.00002 -0.00002 -1.08950 D57 -1.13321 0.00000 -0.00005 0.00002 -0.00003 -1.13324 D58 0.96379 0.00000 -0.00005 0.00003 -0.00002 0.96377 D59 3.05520 0.00000 -0.00005 0.00002 -0.00003 3.05517 D60 3.08319 0.00000 -0.00005 0.00000 -0.00004 3.08315 D61 -1.10299 0.00000 -0.00005 0.00001 -0.00004 -1.10303 D62 0.98841 0.00000 -0.00004 0.00000 -0.00004 0.98837 D63 2.36837 0.00000 -0.00007 -0.00006 -0.00013 2.36824 D64 -0.78802 0.00000 -0.00005 -0.00004 -0.00009 -0.78811 D65 -1.76642 0.00000 -0.00007 -0.00006 -0.00013 -1.76656 D66 1.36037 0.00000 -0.00005 -0.00004 -0.00010 1.36028 D67 0.30838 0.00000 -0.00007 -0.00005 -0.00013 0.30825 D68 -2.84801 0.00000 -0.00005 -0.00004 -0.00009 -2.84810 D69 -0.01468 0.00000 0.00006 0.00000 0.00006 -0.01462 D70 3.13811 0.00000 0.00001 -0.00001 0.00000 3.13811 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10379 D72 -0.02661 0.00000 -0.00005 -0.00001 -0.00006 -0.02667 D73 2.83218 0.00000 0.00002 0.00021 0.00023 2.83241 D74 -0.30766 0.00000 0.00006 0.00020 0.00026 -0.30740 D75 -0.32113 0.00000 0.00008 0.00022 0.00030 -0.32083 D76 2.82222 0.00000 0.00012 0.00021 0.00032 2.82254 D77 3.13158 0.00000 0.00003 0.00000 0.00003 3.13161 D78 -0.02916 0.00000 0.00002 0.00000 0.00003 -0.02913 D79 -0.01176 0.00000 -0.00001 0.00001 0.00000 -0.01176 D80 3.11069 0.00000 -0.00002 0.00001 0.00000 3.11069 D81 -3.13521 0.00000 -0.00002 0.00003 0.00000 -3.13521 D82 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D83 0.00810 0.00000 0.00001 0.00002 0.00003 0.00813 D84 -3.13948 0.00000 0.00003 -0.00001 0.00002 -3.13946 D85 0.00729 0.00000 -0.00001 -0.00003 -0.00004 0.00725 D86 3.13909 0.00000 -0.00003 0.00000 -0.00003 3.13905 D87 -3.11542 0.00000 0.00000 -0.00003 -0.00003 -3.11545 D88 0.01639 0.00000 -0.00002 -0.00001 -0.00003 0.01636 D89 3.13878 0.00000 -0.00004 0.00005 0.00001 3.13879 D90 0.00094 0.00000 0.00002 0.00002 0.00004 0.00098 D91 0.00695 0.00000 -0.00002 0.00002 0.00000 0.00695 D92 -3.13088 0.00000 0.00004 -0.00001 0.00003 -3.13085 D93 3.14081 0.00000 0.00005 -0.00002 0.00002 3.14083 D94 0.00206 0.00000 0.00003 -0.00003 -0.00001 0.00205 D95 -0.00455 0.00000 -0.00001 0.00001 0.00000 -0.00455 D96 3.13989 0.00000 -0.00003 0.00000 -0.00003 3.13985 D97 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D98 -3.13562 0.00000 -0.00002 0.00000 -0.00002 -3.13564 D99 3.13871 0.00000 0.00002 -0.00002 0.00000 3.13871 D100 0.00312 0.00000 0.00001 0.00001 0.00002 0.00314 D101 -3.10890 0.00000 0.00004 0.00003 0.00007 -3.10883 D102 0.02624 0.00000 0.00003 0.00003 0.00006 0.02630 D103 0.00140 0.00000 0.00002 -0.00002 0.00000 0.00140 D104 3.13654 0.00000 0.00001 -0.00002 -0.00001 3.13653 D105 -0.02326 0.00000 -0.00004 -0.00002 -0.00005 -0.02331 D106 3.10764 0.00000 -0.00005 -0.00002 -0.00008 3.10756 D107 -3.13277 0.00000 -0.00002 0.00004 0.00002 -3.13275 D108 -0.00187 0.00000 -0.00003 0.00003 0.00000 -0.00187 D109 3.13968 0.00000 0.00000 0.00002 0.00002 3.13970 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00459 0.00000 0.00001 0.00002 0.00003 0.00462 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D114 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D115 -0.00101 0.00000 -0.00001 0.00001 0.00001 -0.00100 D116 3.13971 0.00000 -0.00001 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 -0.00002 -0.00002 3.14119 D119 -3.14014 0.00000 -0.00001 0.00001 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D121 3.13198 0.00000 0.00001 -0.00003 -0.00002 3.13196 D122 0.00089 0.00000 0.00003 -0.00002 0.00001 0.00090 D123 -0.00868 0.00000 0.00001 -0.00001 -0.00001 -0.00869 D124 -3.13977 0.00000 0.00002 -0.00001 0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000603 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-2.488581D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992063 7.926333 6.673749 2 9 0 -2.014885 10.809322 2.836336 3 9 0 2.403565 9.481282 -0.007293 4 8 0 1.073294 8.394747 4.462059 5 7 0 1.118754 11.163823 5.087728 6 7 0 2.143207 10.900718 5.930167 7 7 0 2.713970 12.533144 4.472560 8 7 0 -0.509839 7.358260 6.485084 9 7 0 3.787357 4.284477 11.983375 10 6 0 3.070928 11.746350 5.522161 11 6 0 1.479728 12.132236 4.227277 12 6 0 -0.105608 10.394896 5.142149 13 6 0 -0.065318 9.168647 4.189068 14 6 0 -1.364288 8.316387 4.369082 15 6 0 -1.369626 7.100441 3.431448 16 6 0 -1.497272 7.857353 5.797647 17 6 0 -2.208330 7.236720 8.038679 18 6 0 -0.889739 7.008737 7.764442 19 6 0 2.997192 4.747516 11.271989 20 6 0 0.110864 6.432150 8.681637 21 6 0 -0.107542 6.402719 10.064237 22 6 0 0.833168 5.848278 10.917200 23 6 0 2.017888 5.319954 10.391916 24 6 0 2.251926 5.352379 9.013079 25 6 0 1.301944 5.905651 8.168747 26 6 0 0.057796 9.653994 2.747324 27 6 0 1.183251 9.331029 1.991461 28 6 0 1.306136 9.807546 0.696398 29 6 0 0.343016 10.607141 0.103585 30 6 0 -0.785428 10.935789 0.846422 31 6 0 -0.906495 10.458253 2.140016 32 1 0 4.037423 11.801997 6.002515 33 1 0 0.820571 12.508854 3.458398 34 1 0 0.916293 7.957483 5.317676 35 1 0 -2.220439 8.952052 4.132477 36 1 0 -2.756578 7.023201 8.944034 37 1 0 -1.010657 6.831081 10.484950 38 1 0 0.658829 5.830852 11.986842 39 1 0 3.171187 4.943867 8.609227 40 1 0 1.477301 5.927516 7.099684 41 1 0 1.959032 8.713530 2.423646 42 1 0 0.474312 10.962684 -0.911105 43 1 0 -1.570829 11.558062 0.434446 44 1 0 -0.944873 11.045849 4.894887 45 1 0 -0.214897 10.059316 6.173851 46 1 0 -0.487729 6.482533 3.612547 47 1 0 -2.263854 6.495550 3.598465 48 1 0 -1.362005 7.422308 2.387691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898188 0.000000 3 F 8.727371 5.419650 0.000000 4 O 4.651679 4.243819 4.788036 0.000000 5 N 5.467690 3.874807 5.517329 2.839245 0.000000 6 N 5.980876 5.183615 6.110320 3.095148 1.352195 7 N 7.656811 5.292528 5.429483 4.451770 2.190476 8 N 2.553378 5.242934 7.426043 2.770062 4.368894 9 N 9.349641 12.645471 13.141453 8.990587 10.099347 10 C 7.257999 5.827278 6.012550 4.043216 2.083039 11 C 6.608462 3.987121 5.080611 3.766846 1.344805 12 C 4.095269 3.022228 5.800637 2.419282 1.446815 13 C 4.035199 2.884876 4.878787 1.403525 2.488040 14 C 2.848383 2.997885 5.891210 2.440612 3.845756 15 C 3.718456 3.811340 5.632967 2.950465 5.044439 16 C 1.733988 4.213243 7.179903 2.946252 4.275550 17 C 1.718382 6.313896 9.541766 4.990219 5.932937 18 C 2.539953 6.324289 8.795407 4.084146 5.335127 19 C 8.192671 11.533718 12.246760 7.961081 9.107283 20 C 3.986522 7.605655 9.489530 4.752146 6.026671 21 C 4.705026 8.677481 10.826769 6.061926 6.995539 22 C 6.079275 9.900694 11.619355 6.943415 7.894259 23 C 6.761479 10.172670 11.207540 6.746096 7.943152 24 C 6.292624 9.280951 9.921590 5.599728 7.103896 25 C 4.975608 7.967556 8.991459 4.470729 6.097099 26 C 5.263390 2.374597 3.622206 2.357383 2.980387 27 C 6.428860 3.623153 2.346649 2.644347 3.598634 28 C 7.598829 4.075791 1.343867 4.028699 4.599823 29 C 7.840698 3.615038 2.350683 4.942094 5.074775 30 C 6.919813 2.342502 3.607505 4.794222 4.654737 31 C 5.595976 1.355226 4.064715 3.683680 3.645335 32 H 8.055123 6.902212 6.646277 4.771626 3.124537 33 H 6.773047 3.363804 4.866526 4.242296 2.133714 34 H 4.137047 4.783497 5.734913 0.973616 3.220945 35 H 2.847028 2.274134 6.228899 3.356768 4.117602 36 H 2.454648 7.224182 10.620523 6.052864 6.858138 37 H 4.432922 8.679642 11.347583 6.562250 7.241344 38 H 6.778570 10.754798 12.658160 7.960383 8.732118 39 H 7.115254 9.727548 9.768408 5.788673 7.436484 40 H 4.914459 7.362305 7.999772 3.634215 5.620982 41 H 6.572397 4.511615 2.587763 2.245280 3.715822 42 H 8.874976 4.501436 2.594888 5.985313 6.036701 43 H 7.357872 2.554775 4.505991 5.763647 5.389092 44 H 4.133608 2.332060 6.139322 3.359863 2.075973 45 H 3.537255 3.865421 6.737730 2.713016 2.044071 46 H 4.210369 4.653581 5.518633 2.610560 5.164438 47 H 3.469121 4.387648 6.610664 3.935645 5.954218 48 H 4.613179 3.478419 4.914757 3.343549 5.238635 6 7 8 9 10 6 N 0.000000 7 N 2.261682 0.000000 8 N 4.460447 6.420485 0.000000 9 N 9.116973 11.207364 7.625303 0.000000 10 C 1.319935 1.359458 5.744950 9.896469 0.000000 11 C 2.203787 1.320699 5.643307 11.272512 2.087475 12 C 2.435979 3.601454 3.344852 9.964676 3.472926 13 C 3.302889 4.373174 2.957498 9.972435 4.272906 14 C 4.627987 5.867191 2.474986 10.038586 5.724105 15 C 5.746798 6.875604 3.182828 10.375914 6.758259 16 C 4.746864 6.430664 1.302569 8.885717 6.005718 17 C 6.066842 8.062155 2.305060 7.760453 7.385133 18 C 5.264108 7.371721 1.379582 6.862669 6.569603 19 C 8.193060 10.340621 6.483032 1.159671 9.058125 20 C 5.627531 7.855865 2.463290 5.388003 6.854560 21 C 6.510638 8.764126 3.726290 4.831178 7.699839 22 C 7.218992 9.474082 4.871075 3.508480 8.300679 23 C 7.146176 9.356998 5.080102 2.595375 8.131542 24 C 6.348246 8.508418 4.247548 3.510075 7.330766 25 C 5.538019 7.718761 2.868336 4.832895 6.651878 26 C 4.004216 4.280328 4.423059 11.315740 4.599635 27 C 4.347280 4.330415 5.191437 11.492929 4.675782 28 C 5.411843 4.865211 6.542603 12.808458 5.491943 29 C 6.105402 5.330934 7.211527 13.891328 6.172541 30 C 5.867077 5.286417 6.683500 13.754346 6.114820 31 C 4.884844 4.780554 5.352280 12.531539 5.377545 32 H 2.098951 2.151015 6.376305 9.609700 1.080717 33 H 3.231889 2.148040 6.120411 12.211365 3.147163 34 H 3.247013 4.988240 1.937980 8.134219 4.363459 35 H 5.105917 6.106412 3.316789 10.932359 6.143117 36 H 6.937321 8.959936 3.347617 7.717596 8.244828 37 H 6.874217 9.084889 4.065423 5.634839 8.090024 38 H 8.036804 10.276612 5.828216 3.489839 9.088643 39 H 6.611972 8.655529 4.887866 3.492755 7.470863 40 H 5.152081 7.215640 2.524577 5.646802 6.235949 41 H 4.136834 4.399708 4.942404 10.693348 4.476059 42 H 7.042162 6.038730 8.286377 14.894373 6.981651 43 H 6.665517 5.967969 7.441389 14.662639 6.889572 44 H 3.260231 3.972095 4.039343 10.879192 4.124419 45 H 2.515550 4.194339 2.734878 9.116872 3.750657 46 H 5.640349 6.899303 3.003141 9.652905 6.634638 47 H 6.653159 7.873710 3.486174 10.574154 7.728609 48 H 6.077415 6.861551 4.185560 11.333095 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523614 0.000000 13 C 3.342377 1.553600 0.000000 14 C 4.761222 2.549923 1.563993 0.000000 15 C 5.837047 3.921437 2.559821 1.535483 0.000000 16 C 5.440884 2.967412 2.521412 1.506385 2.487590 17 C 7.217661 4.773406 4.810857 3.917145 4.684930 18 C 6.661542 4.354004 4.257720 3.669279 4.360451 19 C 10.318175 8.893548 8.893432 8.911199 9.277900 20 C 7.362479 5.317724 5.263329 4.931993 5.495721 21 C 8.331680 6.337542 6.493825 6.138105 6.787751 22 C 9.201154 7.409741 7.556447 7.334727 7.902955 23 C 9.203237 7.604231 7.591279 7.529426 7.943142 24 C 8.334665 6.780047 6.573021 6.590072 6.879387 25 C 7.371374 5.594177 5.324885 5.230477 5.568376 26 C 3.217738 2.512135 1.526219 2.538033 3.004362 27 C 3.596322 3.566483 2.532739 3.629398 3.683241 28 C 4.231007 4.701351 3.806287 4.779469 4.687069 29 C 4.541240 5.062947 4.350537 5.133898 5.128817 30 C 4.241768 4.382692 3.848977 4.427807 4.661924 31 C 3.585099 3.107770 2.563059 3.125043 3.627283 32 H 3.130868 4.459246 5.201500 6.632953 7.612568 33 H 1.080511 2.856859 3.532090 4.814533 5.835119 34 H 4.351436 2.648787 1.924639 2.495935 3.085094 35 H 4.879937 2.752044 2.166717 1.092267 2.154944 36 H 8.142256 5.731519 5.869883 4.953887 5.684910 37 H 8.571041 6.485786 6.782037 6.303573 7.067765 38 H 10.029564 8.262244 8.512963 8.264451 8.883763 39 H 8.586918 7.243737 6.918203 7.065639 7.216591 40 H 6.837345 5.127868 4.621287 4.608419 4.789228 41 H 3.894915 3.805257 2.724305 3.871291 3.833756 42 H 5.364856 6.107419 5.433372 6.185767 6.097114 43 H 4.901137 5.065797 4.698197 5.102204 5.375211 44 H 2.739458 1.090525 2.189906 2.811111 4.229458 45 H 3.310272 1.090398 2.180604 2.759727 4.196321 46 H 6.013977 4.218089 2.779571 2.168806 1.091948 47 H 6.795736 4.716554 3.511100 2.172215 1.092443 48 H 5.800253 4.242858 2.824191 2.173774 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226550 1.365967 0.000000 19 C 7.735613 6.614219 5.703003 0.000000 20 C 3.596485 2.537596 1.474757 4.228333 0.000000 21 C 4.717107 3.035088 2.503627 3.719910 1.400054 22 C 5.973036 4.411845 3.775574 2.453681 2.420821 23 C 6.316807 5.203138 4.267307 1.435705 2.792629 24 C 5.538084 4.939036 3.764661 2.454375 2.420724 25 C 4.155342 3.756420 2.486712 3.720921 1.399617 26 C 3.866605 6.243154 5.750363 10.265646 6.752715 27 C 4.883030 7.242775 6.558783 10.508433 7.369666 28 C 6.138819 8.536375 7.912802 11.845112 8.751343 29 C 6.585617 8.990819 8.553182 12.888487 9.542925 30 C 5.873510 8.211962 7.955602 12.700211 9.081668 31 C 4.526805 6.845967 6.597999 11.456186 7.748375 32 H 6.799636 7.999822 7.096242 8.866517 7.171528 33 H 5.699206 7.612398 7.191554 11.226230 8.044392 34 H 2.462864 4.205547 3.185677 7.077278 3.780422 35 H 2.119937 4.266254 4.328788 9.791549 5.699100 36 H 3.490188 1.079739 2.208333 6.610899 2.939459 37 H 4.822949 2.753763 2.728983 4.585142 2.160763 38 H 6.860146 5.077899 4.649101 2.674429 3.403851 39 H 6.179635 5.875535 4.633408 2.675655 3.403793 40 H 3.777255 4.022388 2.685856 4.594626 2.150437 41 H 4.905401 7.146780 6.288554 9.751933 6.912515 42 H 7.650986 10.058728 9.631170 13.907588 10.615014 43 H 6.516487 8.769536 8.653848 13.590537 9.854909 44 H 3.359558 5.097961 4.953348 9.791644 6.061376 45 H 2.575783 3.926628 3.505912 8.032666 4.421701 46 H 2.771998 4.808317 4.204371 8.591973 5.104559 47 H 2.697880 4.501990 4.416664 9.466636 5.610878 48 H 3.440256 5.717024 5.413273 10.251236 6.539381 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407739 1.399504 0.000000 24 C 2.788411 2.425792 1.398934 0.000000 25 C 2.413838 2.788734 2.407924 1.386171 0.000000 26 C 8.008455 9.046080 9.003647 7.910612 6.707444 27 C 8.683943 9.587541 9.346282 8.140936 7.064430 28 C 10.067162 10.971066 10.707387 9.482099 8.429757 29 C 10.821033 11.824606 11.687998 10.518343 9.384582 30 C 10.294482 11.398385 11.424213 10.348635 9.125560 31 C 8.937503 10.065647 10.151255 9.126037 7.870767 32 H 7.926571 8.358717 8.084692 7.338192 6.851445 33 H 9.043417 9.999858 10.059201 9.171607 8.125355 34 H 5.098566 5.984173 5.823915 4.714497 3.533744 35 H 6.793322 8.061663 8.386664 7.535248 6.162728 36 H 2.942320 4.261468 5.271901 5.280296 4.280373 37 H 1.084486 2.133644 3.385890 3.872649 3.401374 38 H 2.147269 1.083896 2.156814 3.407368 3.872601 39 H 3.872386 3.407496 2.156275 1.083984 2.147818 40 H 3.395014 3.872288 3.391188 2.142873 1.083570 41 H 8.245557 9.034251 8.661013 7.402955 6.428229 42 H 11.899158 12.891653 12.727188 11.537974 10.426038 43 H 11.020511 12.176575 12.285931 11.256860 10.001100 44 H 6.998711 8.151345 8.472376 7.719755 6.495227 45 H 5.340162 6.428891 6.725991 6.025087 4.851118 46 H 6.463375 7.450168 7.320489 6.160252 4.928963 47 H 6.816489 7.973356 8.115807 7.142629 5.826695 48 H 7.844909 8.947004 8.939305 7.825654 6.543506 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405874 1.385408 0.000000 29 C 2.824747 2.428689 1.385056 0.000000 30 C 2.442837 2.786047 2.381192 1.390396 0.000000 31 C 1.394816 2.379021 2.720880 2.393846 1.384227 32 H 5.572039 5.508225 6.292268 7.062132 7.113051 33 H 3.039355 3.518808 3.893775 3.885788 3.446184 34 H 3.197167 3.608546 4.993087 5.876740 5.635447 35 H 2.757123 4.038895 4.997523 5.053968 4.097880 36 H 7.296643 8.317848 9.606338 10.030237 9.206797 37 H 8.305498 9.121531 10.490120 11.129412 10.478577 38 H 10.017302 10.603485 11.987795 12.811107 12.339174 39 H 8.138821 8.184981 9.473471 10.602696 10.574453 40 H 5.902938 6.145268 7.489059 8.492991 8.325024 41 H 2.145679 1.081631 2.146283 3.402933 3.867574 42 H 3.907718 3.404377 2.147171 1.083164 2.162537 43 H 3.409883 3.868970 3.377848 2.162527 1.083423 44 H 2.748570 3.987406 4.922169 4.980733 4.053099 45 H 3.461176 4.469632 5.690292 6.120418 5.429108 46 H 3.332322 3.678861 4.772587 5.478625 5.250862 47 H 4.011267 4.743936 5.668874 5.992923 5.429107 48 H 2.669380 3.206016 3.958384 4.274038 3.879755 31 32 33 34 35 31 C 0.000000 32 H 6.416142 0.000000 33 H 2.987617 4.161768 0.000000 34 H 4.435530 4.999075 4.917424 0.000000 35 H 2.822231 7.126014 4.727892 3.497564 0.000000 36 H 7.843280 8.811804 8.542868 5.245317 5.211430 37 H 9.099733 8.383636 9.217534 5.628734 6.805587 38 H 10.991954 9.103935 10.833107 7.004757 8.928781 39 H 9.427970 7.387777 9.449098 5.000073 8.073195 40 H 7.127999 6.501349 7.550117 2.758813 5.623649 41 H 3.366860 5.163975 4.095276 3.167699 4.521612 42 H 3.386801 7.822937 4.647913 6.929956 6.061521 43 H 2.135391 7.906668 3.970779 6.557125 4.570417 44 H 2.817101 5.159639 2.705675 3.630523 2.567552 45 H 4.112090 4.598752 3.800805 2.535810 3.068460 46 H 4.260288 7.381439 6.168626 2.655978 3.061231 47 H 4.435370 8.581604 6.759668 3.899522 2.514251 48 H 3.079901 7.835971 5.637641 3.749915 2.474127 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.727090 2.458317 0.000000 39 H 6.290797 4.956585 4.301973 0.000000 40 H 4.746355 4.297254 4.956163 2.472961 0.000000 41 H 8.222509 8.794731 10.072491 7.344460 5.464364 42 H 11.094230 12.212508 13.882607 11.581710 9.514812 43 H 9.715147 11.120737 13.085495 11.535222 9.242270 44 H 5.988286 7.001243 8.947842 8.244541 6.076627 45 H 4.832396 5.444291 7.241143 6.600336 4.559876 46 H 5.819344 6.901077 8.477506 6.381377 4.040979 47 H 5.394100 7.007622 8.907793 7.553485 5.155332 48 H 6.714891 8.126413 9.937816 8.087027 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950576 2.519441 0.000000 44 H 4.469834 5.977504 4.533180 0.000000 45 H 4.538848 7.175492 6.084864 1.772530 0.000000 46 H 3.518162 6.438998 6.085592 4.762061 4.407731 47 H 4.912474 6.912963 6.010019 4.911786 4.850904 48 H 3.563401 5.175749 4.578563 4.426068 4.754437 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774206 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321936 0.0729796 0.0655220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5405866562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4981329555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000225 0.000011 0.000008 Rot= 1.000000 0.000000 -0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3665 3664. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000001219 0.000001656 -0.000000617 2 9 0.000000570 0.000000632 0.000000387 3 9 0.000002010 -0.000000178 -0.000001762 4 8 0.000002886 -0.000001499 0.000002513 5 7 -0.000000601 0.000000442 0.000004556 6 7 -0.000003834 0.000000184 -0.000009651 7 7 0.000012896 0.000002399 0.000000689 8 7 -0.000005029 0.000004379 -0.000000903 9 7 0.000005317 -0.000006304 0.000003331 10 6 0.000002322 0.000001617 0.000002256 11 6 -0.000007840 -0.000013899 0.000006828 12 6 0.000008408 0.000002886 -0.000001358 13 6 -0.000001793 0.000001014 0.000002368 14 6 0.000000003 0.000001069 0.000001695 15 6 -0.000002954 -0.000000556 -0.000001163 16 6 0.000002888 0.000002243 0.000000328 17 6 0.000002237 0.000000473 -0.000000650 18 6 0.000000351 -0.000002161 0.000005064 19 6 -0.000007774 0.000003912 -0.000008800 20 6 -0.000001477 -0.000001185 0.000003856 21 6 0.000003925 -0.000000665 -0.000000711 22 6 -0.000002964 -0.000001370 -0.000003156 23 6 -0.000001072 -0.000003234 0.000000619 24 6 -0.000000751 0.000000434 -0.000003932 25 6 0.000000454 -0.000003493 0.000000472 26 6 0.000000248 0.000003968 0.000000364 27 6 -0.000000658 -0.000001424 0.000000118 28 6 -0.000005388 0.000000739 0.000000324 29 6 -0.000001980 0.000002420 0.000000885 30 6 0.000002060 0.000001294 0.000000354 31 6 0.000002014 0.000000368 -0.000001309 32 1 0.000002844 -0.000001648 -0.000000428 33 1 0.000000162 0.000002535 -0.000001242 34 1 0.000000856 0.000000670 -0.000004487 35 1 -0.000002900 0.000000462 0.000002521 36 1 0.000001716 0.000000563 0.000000052 37 1 0.000001391 -0.000000142 0.000000777 38 1 -0.000000326 -0.000000852 -0.000000519 39 1 -0.000000141 -0.000002432 -0.000002463 40 1 0.000000138 -0.000001033 -0.000001335 41 1 -0.000000802 -0.000000601 0.000000208 42 1 -0.000000767 0.000000759 0.000000968 43 1 -0.000000128 0.000001597 0.000001345 44 1 -0.000000751 -0.000002389 0.000002832 45 1 -0.000000655 0.000001864 -0.000000209 46 1 -0.000001920 0.000002280 0.000000289 47 1 -0.000000549 0.000002005 -0.000000325 48 1 -0.000001423 0.000000199 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013899 RMS 0.000003078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011139 RMS 0.000001745 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= -1.81D-10 DEPred=-2.49D-09 R= 7.29D-02 Trust test= 7.29D-02 RLast= 7.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00182 0.00248 0.00426 0.00586 Eigenvalues --- 0.00717 0.00792 0.01125 0.01263 0.01417 Eigenvalues --- 0.01606 0.01717 0.01807 0.01834 0.01966 Eigenvalues --- 0.01984 0.02013 0.02075 0.02115 0.02130 Eigenvalues --- 0.02158 0.02217 0.02264 0.02306 0.02389 Eigenvalues --- 0.02398 0.02580 0.02719 0.02844 0.02982 Eigenvalues --- 0.03078 0.03412 0.03521 0.04113 0.04478 Eigenvalues --- 0.04684 0.04839 0.05294 0.05317 0.05432 Eigenvalues --- 0.05642 0.05971 0.06172 0.06554 0.06994 Eigenvalues --- 0.07295 0.07917 0.08329 0.09089 0.10298 Eigenvalues --- 0.11354 0.12228 0.13205 0.13851 0.14261 Eigenvalues --- 0.14428 0.14635 0.14804 0.15204 0.15376 Eigenvalues --- 0.15442 0.15785 0.15822 0.15964 0.16265 Eigenvalues --- 0.16774 0.17686 0.18530 0.18728 0.19528 Eigenvalues --- 0.20416 0.20849 0.21291 0.21578 0.21957 Eigenvalues --- 0.22184 0.22921 0.23076 0.23287 0.23595 Eigenvalues --- 0.24445 0.24530 0.24972 0.25394 0.26071 Eigenvalues --- 0.27470 0.27918 0.28684 0.29476 0.29959 Eigenvalues --- 0.31171 0.31777 0.33210 0.33303 0.33600 Eigenvalues --- 0.33967 0.34416 0.34432 0.34877 0.35147 Eigenvalues --- 0.35259 0.35377 0.35513 0.35583 0.35721 Eigenvalues --- 0.35785 0.36008 0.36295 0.36421 0.36782 Eigenvalues --- 0.37508 0.37793 0.38062 0.39335 0.40000 Eigenvalues --- 0.40562 0.42181 0.42997 0.43829 0.44144 Eigenvalues --- 0.44735 0.45304 0.46646 0.47016 0.47415 Eigenvalues --- 0.48202 0.48457 0.48965 0.49797 0.50431 Eigenvalues --- 0.51115 0.51656 0.52523 0.53711 0.58044 Eigenvalues --- 0.59350 0.65169 1.23013 Eigenvalue 1 is 5.92D-07 Eigenvector: D13 D74 D17 D73 D76 1 0.29503 0.28103 -0.26333 0.24220 0.23466 D75 D25 D11 D27 D32 1 0.19583 -0.18386 0.16302 -0.15837 0.15827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-1.33050132D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.08126 0.05180 0.70280 0.16424 -0.00010 Iteration 1 RMS(Cart)= 0.00015319 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 3.27676 0.00000 0.00001 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56100 R4 2.53954 0.00000 0.00001 -0.00001 0.00000 2.53954 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65229 R6 1.83987 0.00000 -0.00001 0.00001 0.00000 1.83987 R7 2.55528 -0.00001 -0.00001 -0.00002 -0.00003 2.55525 R8 2.54131 -0.00001 -0.00002 0.00000 -0.00002 2.54130 R9 2.73408 0.00000 -0.00002 -0.00001 -0.00003 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49576 0.00001 0.00002 0.00001 0.00003 2.49579 R13 2.46150 0.00000 -0.00001 0.00001 0.00000 2.46150 R14 2.60703 0.00000 0.00000 -0.00001 -0.00001 2.60703 R15 2.19146 0.00001 0.00001 0.00000 0.00000 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04187 R18 2.93588 0.00000 0.00000 0.00001 0.00001 2.93589 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 -0.00001 -0.00001 2.06055 R21 2.95552 0.00000 0.00000 -0.00002 -0.00002 2.95550 R22 2.88414 0.00000 0.00001 0.00001 0.00001 2.88415 R23 2.90164 0.00000 0.00001 0.00000 0.00000 2.90165 R24 2.84666 0.00000 0.00000 0.00001 0.00001 2.84667 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 -0.00001 0.00000 -0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00000 -0.00001 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00003 0.00002 2.71311 R33 2.64572 0.00000 -0.00001 0.00001 0.00000 2.64572 R34 2.64489 0.00000 0.00000 -0.00001 -0.00001 2.64488 R35 2.61840 -0.00001 -0.00001 0.00000 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00002 0.00002 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 -0.00001 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 -0.00001 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 -0.00001 0.00001 0.00001 2.63583 R45 2.61804 0.00000 0.00000 0.00001 0.00001 2.61806 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 R48 2.62747 0.00000 -0.00001 0.00001 0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00000 0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00001 -0.00001 0.00000 2.11097 A5 2.25742 0.00000 -0.00001 0.00001 0.00000 2.25743 A6 1.78775 0.00001 0.00001 0.00000 0.00001 1.78777 A7 1.78553 0.00000 -0.00001 0.00000 -0.00001 1.78552 A8 1.95815 0.00000 0.00001 0.00000 0.00001 1.95815 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 -0.00001 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00001 0.00001 2.15100 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20988 0.00000 -0.00002 0.00000 -0.00001 2.20986 A15 1.95461 0.00000 0.00002 0.00000 0.00001 1.95462 A16 1.90234 0.00000 0.00002 0.00001 0.00003 1.90237 A17 1.85873 0.00000 0.00001 0.00000 0.00000 1.85873 A18 1.93051 0.00000 -0.00002 0.00003 0.00001 1.93052 A19 1.91785 0.00000 0.00000 -0.00003 -0.00003 1.91782 A20 1.89769 0.00000 -0.00003 0.00000 -0.00003 1.89766 A21 1.91445 0.00000 0.00000 0.00002 0.00002 1.91447 A22 1.92935 0.00000 0.00001 0.00000 0.00001 1.92937 A23 1.86884 0.00000 -0.00001 0.00000 -0.00001 1.86882 A24 1.91554 0.00000 -0.00001 -0.00002 -0.00003 1.91551 A25 1.90774 0.00000 0.00002 0.00001 0.00003 1.90777 A26 1.92732 0.00000 0.00000 -0.00002 -0.00002 1.92730 A27 1.94349 0.00000 0.00000 0.00001 0.00002 1.94351 A28 1.92680 0.00000 -0.00001 -0.00001 -0.00002 1.92678 A29 1.88488 0.00000 0.00002 -0.00001 0.00001 1.88489 A30 1.91503 0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88975 0.00000 -0.00002 0.00001 -0.00001 1.88974 A33 1.92201 0.00000 -0.00002 0.00001 -0.00001 1.92200 A34 1.92620 0.00000 0.00001 -0.00001 0.00000 1.92620 A35 1.92852 0.00000 0.00001 -0.00001 0.00001 1.92852 A36 1.89907 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89122 0.00000 0.00000 0.00001 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 -0.00001 1.98459 A40 2.14496 0.00000 0.00000 0.00003 0.00002 2.14498 A41 2.15355 0.00000 0.00001 -0.00002 -0.00002 2.15353 A42 1.92600 0.00000 0.00000 -0.00001 0.00000 1.92600 A43 2.11041 0.00000 0.00001 0.00000 0.00001 2.11042 A44 2.24655 0.00000 -0.00002 0.00001 -0.00001 2.24654 A45 1.99294 0.00000 0.00000 0.00001 0.00000 1.99294 A46 2.08170 0.00000 0.00000 -0.00001 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07914 0.00000 0.00001 0.00000 0.00001 2.07915 A51 2.10647 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00001 2.07673 A54 2.08832 0.00000 0.00000 -0.00001 -0.00001 2.08831 A55 2.09986 0.00000 0.00000 0.00001 0.00001 2.09987 A56 2.09496 0.00000 0.00001 0.00000 0.00000 2.09496 A57 2.09193 0.00000 -0.00001 -0.00001 -0.00001 2.09192 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A60 2.08858 0.00000 -0.00001 0.00000 -0.00001 2.08857 A61 2.09480 0.00000 0.00001 -0.00001 -0.00001 2.09479 A62 2.09980 0.00000 0.00000 0.00002 0.00002 2.09982 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00000 0.00001 2.08481 A65 2.09220 0.00000 0.00000 0.00000 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09877 A67 2.13993 0.00000 0.00001 0.00001 0.00002 2.13994 A68 2.04403 0.00000 -0.00001 0.00000 -0.00001 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13765 0.00000 0.00000 0.00000 0.00000 2.13765 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11876 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 -0.00001 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14760 0.00000 0.00001 -0.00001 0.00000 2.14760 A84 3.14093 0.00000 -0.00001 -0.00002 -0.00002 3.14091 A85 3.14258 0.00000 0.00000 -0.00002 -0.00002 3.14256 D1 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D2 3.12812 0.00000 -0.00002 -0.00004 -0.00006 3.12807 D3 0.00819 0.00000 0.00000 -0.00001 -0.00001 0.00818 D4 -3.11232 0.00000 0.00000 0.00001 0.00001 -3.11231 D5 1.24832 0.00000 -0.00002 0.00002 0.00000 1.24832 D6 -0.86633 0.00000 -0.00001 0.00002 0.00002 -0.86631 D7 -2.96654 0.00000 0.00000 0.00004 0.00004 -2.96650 D8 0.00553 0.00000 0.00003 -0.00001 0.00001 0.00554 D9 3.08555 0.00000 -0.00003 0.00003 0.00000 3.08556 D10 -0.00682 0.00000 -0.00002 0.00001 -0.00001 -0.00682 D11 3.14109 0.00000 0.00001 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-0.00001 0.00004 -0.03074 D49 -3.13924 0.00000 0.00000 -0.00004 -0.00004 -3.13928 D50 2.04190 0.00000 0.00006 0.00002 0.00008 2.04197 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13230 0.00000 0.00005 0.00000 0.00004 -2.13225 D53 1.04243 0.00000 -0.00001 -0.00003 -0.00003 1.04240 D54 1.00528 0.00000 -0.00002 0.00001 -0.00001 1.00527 D55 3.10228 0.00000 -0.00002 0.00001 -0.00002 3.10226 D56 -1.08950 0.00000 -0.00001 0.00000 -0.00001 -1.08951 D57 -1.13324 0.00000 -0.00001 0.00002 0.00001 -1.13323 D58 0.96377 0.00000 -0.00002 0.00002 0.00000 0.96377 D59 3.05517 0.00000 -0.00001 0.00001 0.00001 3.05517 D60 3.08315 0.00000 0.00001 0.00001 0.00002 3.08316 D61 -1.10303 0.00000 0.00000 0.00001 0.00001 -1.10302 D62 0.98837 0.00000 0.00001 0.00000 0.00002 0.98838 D63 2.36824 0.00000 0.00006 0.00004 0.00010 2.36834 D64 -0.78811 0.00000 0.00004 0.00001 0.00005 -0.78806 D65 -1.76656 0.00000 0.00006 0.00004 0.00010 -1.76645 D66 1.36028 0.00000 0.00004 0.00001 0.00005 1.36033 D67 0.30825 0.00000 0.00005 0.00005 0.00010 0.30835 D68 -2.84810 0.00000 0.00004 0.00002 0.00005 -2.84805 D69 -0.01462 0.00000 0.00000 0.00002 0.00002 -0.01460 D70 3.13811 0.00000 0.00001 0.00001 0.00002 3.13813 D71 3.10379 0.00000 0.00000 0.00000 0.00001 3.10379 D72 -0.02667 0.00000 0.00001 -0.00001 0.00000 -0.02666 D73 2.83241 0.00000 -0.00019 -0.00010 -0.00029 2.83212 D74 -0.30740 0.00000 -0.00019 -0.00011 -0.00029 -0.30769 D75 -0.32083 0.00000 -0.00020 -0.00008 -0.00028 -0.32111 D76 2.82254 0.00000 -0.00020 -0.00009 -0.00029 2.82226 D77 3.13161 0.00000 0.00000 -0.00002 -0.00002 3.13158 D78 -0.02913 0.00000 0.00000 -0.00001 -0.00001 -0.02914 D79 -0.01176 0.00000 -0.00001 -0.00001 -0.00002 -0.01178 D80 3.11069 0.00000 -0.00001 0.00000 -0.00001 3.11068 D81 -3.13521 0.00000 -0.00002 0.00003 0.00001 -3.13520 D82 0.00039 0.00000 0.00000 0.00004 0.00004 0.00043 D83 0.00813 0.00000 -0.00002 0.00002 0.00000 0.00813 D84 -3.13946 0.00000 0.00001 0.00003 0.00004 -3.13942 D85 0.00725 0.00000 0.00002 0.00000 0.00003 0.00727 D86 3.13905 0.00000 0.00000 0.00001 0.00002 3.13907 D87 -3.11545 0.00000 0.00003 -0.00001 0.00001 -3.11543 D88 0.01636 0.00000 0.00001 0.00000 0.00000 0.01636 D89 3.13879 0.00000 -0.00004 0.00000 -0.00004 3.13875 D90 0.00098 0.00000 -0.00002 0.00000 -0.00002 0.00096 D91 0.00695 0.00000 -0.00002 -0.00001 -0.00003 0.00692 D92 -3.13085 0.00000 0.00000 -0.00001 -0.00001 -3.13086 D93 3.14083 0.00000 0.00002 0.00000 0.00002 3.14086 D94 0.00205 0.00000 0.00003 0.00000 0.00003 0.00207 D95 -0.00455 0.00000 0.00000 0.00001 0.00000 -0.00455 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00007 0.00000 0.00002 -0.00002 0.00001 -0.00006 D98 -3.13564 0.00000 0.00000 -0.00003 -0.00003 -3.13567 D99 3.13871 0.00000 0.00001 -0.00001 0.00000 3.13871 D100 0.00314 0.00000 -0.00001 -0.00002 -0.00003 0.00310 D101 -3.10883 0.00000 -0.00003 -0.00004 -0.00007 -3.10890 D102 0.02630 0.00000 -0.00003 -0.00002 -0.00005 0.02625 D103 0.00140 0.00000 0.00002 -0.00002 0.00000 0.00141 D104 3.13653 0.00000 0.00002 0.00000 0.00002 3.13656 D105 -0.02331 0.00000 0.00002 0.00003 0.00004 -0.02327 D106 3.10756 0.00000 0.00002 0.00004 0.00006 3.10763 D107 -3.13275 0.00000 -0.00004 0.00001 -0.00003 -3.13278 D108 -0.00187 0.00000 -0.00003 0.00002 -0.00001 -0.00188 D109 3.13970 0.00000 -0.00002 0.00000 -0.00002 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00462 0.00000 -0.00001 -0.00003 -0.00004 0.00458 D112 -3.13509 0.00000 0.00000 -0.00002 -0.00002 -3.13511 D113 -3.14071 0.00000 0.00000 0.00002 0.00002 -3.14069 D114 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D115 -0.00100 0.00000 -0.00001 0.00001 0.00000 -0.00100 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14119 0.00000 0.00002 -0.00002 -0.00001 3.14118 D119 -3.14014 0.00000 -0.00001 0.00000 -0.00001 -3.14015 D120 0.00049 0.00000 0.00001 -0.00002 -0.00001 0.00048 D121 3.13196 0.00000 0.00002 0.00001 0.00003 3.13199 D122 0.00090 0.00000 0.00002 -0.00001 0.00001 0.00091 D123 -0.00869 0.00000 0.00001 0.00002 0.00003 -0.00866 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000765 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-1.938263D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992092 7.926265 6.673715 2 9 0 -2.014845 10.809353 2.836265 3 9 0 2.403592 9.481114 -0.007290 4 8 0 1.073313 8.394778 4.462081 5 7 0 1.118688 11.163869 5.087845 6 7 0 2.143147 10.900682 5.930226 7 7 0 2.713887 12.533281 4.472819 8 7 0 -0.509827 7.358371 6.485087 9 7 0 3.787410 4.284528 11.983296 10 6 0 3.070857 11.746377 5.522323 11 6 0 1.479634 12.132377 4.227504 12 6 0 -0.105643 10.394916 5.142195 13 6 0 -0.065299 9.168684 4.189088 14 6 0 -1.364274 8.316442 4.369068 15 6 0 -1.369619 7.100484 3.431448 16 6 0 -1.497277 7.857414 5.797639 17 6 0 -2.208343 7.236643 8.038634 18 6 0 -0.889737 7.008749 7.764411 19 6 0 2.997237 4.747530 11.271892 20 6 0 0.110879 6.432163 8.681591 21 6 0 -0.107409 6.402948 10.064212 22 6 0 0.833296 5.848485 10.917158 23 6 0 2.017909 5.319951 10.391821 24 6 0 2.251831 5.352170 9.012959 25 6 0 1.301837 5.905452 8.168651 26 6 0 0.057835 9.654019 2.747334 27 6 0 1.183278 9.330990 1.991480 28 6 0 1.306160 9.807423 0.696378 29 6 0 0.343047 10.606991 0.103522 30 6 0 -0.785386 10.935704 0.846352 31 6 0 -0.906452 10.458250 2.139976 32 1 0 4.037348 11.801985 6.002695 33 1 0 0.820480 12.509059 3.458650 34 1 0 0.916303 7.957483 5.317680 35 1 0 -2.220422 8.952113 4.132457 36 1 0 -2.756590 7.023040 8.943968 37 1 0 -1.010430 6.831486 10.484945 38 1 0 0.659053 5.831207 11.986818 39 1 0 3.171011 4.943489 8.609086 40 1 0 1.477112 5.927186 7.099575 41 1 0 1.959046 8.713493 2.423695 42 1 0 0.474337 10.962463 -0.911193 43 1 0 -1.570782 11.557968 0.434348 44 1 0 -0.944941 11.045843 4.894961 45 1 0 -0.214959 10.059286 6.173875 46 1 0 -0.487729 6.482571 3.612571 47 1 0 -2.263855 6.495606 3.598465 48 1 0 -1.361979 7.422331 2.387684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898288 0.000000 3 F 8.727359 5.419650 0.000000 4 O 4.651704 4.243839 4.788011 0.000000 5 N 5.467685 3.874832 5.517521 2.839279 0.000000 6 N 5.980854 5.183612 6.110409 3.095085 1.352179 7 N 7.656810 5.292555 5.429860 4.451832 2.190481 8 N 2.553375 5.242925 7.425969 2.770023 4.368771 9 N 9.349628 12.645461 13.141294 8.990503 10.099240 10 C 7.257983 5.827288 6.012760 4.043206 2.083039 11 C 6.608454 3.987145 5.080981 3.766931 1.344796 12 C 4.095287 3.022271 5.800732 2.419307 1.446800 13 C 4.035231 2.884901 4.878794 1.403529 2.488042 14 C 2.848408 2.997888 5.891162 2.440619 3.845723 15 C 3.718418 3.811334 5.632889 2.950478 5.044445 16 C 1.733990 4.213260 7.179860 2.946253 4.275480 17 C 1.718384 6.313980 9.541724 4.990218 5.932908 18 C 2.539951 6.324324 8.795337 4.084119 5.335054 19 C 8.192659 11.533710 12.246599 7.960994 9.107183 20 C 3.986519 7.605677 9.489430 4.752094 6.026585 21 C 4.705036 8.677439 10.826606 6.061796 6.995278 22 C 6.079274 9.900654 11.619182 6.943287 7.894026 23 C 6.761457 10.172663 11.207388 6.746010 7.943056 24 C 6.292596 9.280998 9.921498 5.599720 7.103969 25 C 4.975576 7.967620 8.991398 4.470753 6.097201 26 C 5.263426 2.374596 3.622213 2.357380 2.980444 27 C 6.428864 3.623149 2.346655 2.644325 3.598762 28 C 7.598834 4.075789 1.343869 4.028685 4.600008 29 C 7.840720 3.615037 2.350685 4.942086 5.074959 30 C 6.919858 2.342497 3.607508 4.794222 4.654871 31 C 5.596037 1.355222 4.064719 3.683689 3.645412 32 H 8.055092 6.902220 6.646467 4.771589 3.124534 33 H 6.773060 3.363842 4.866974 4.242417 2.133715 34 H 4.137071 4.783535 5.734875 0.973616 3.220978 35 H 2.847074 2.274141 6.228873 3.356778 4.117558 36 H 2.454654 7.224291 10.620482 6.052862 6.858129 37 H 4.432946 8.679550 11.347382 6.562070 7.240952 38 H 6.778584 10.754734 12.657957 7.960225 8.731803 39 H 7.115227 9.727637 9.768363 5.788729 7.436686 40 H 4.914413 7.362413 7.999769 3.634341 5.621243 41 H 6.572379 4.511613 2.587769 2.245244 3.715944 42 H 8.874990 4.501434 2.594891 5.985303 6.036904 43 H 7.357927 2.554765 4.505997 5.763649 5.389212 44 H 4.133589 2.332134 6.139472 3.359894 2.075982 45 H 3.537243 3.865466 6.737796 2.713019 2.044059 46 H 4.210307 4.653577 5.518551 2.610566 5.164452 47 H 3.469045 4.387638 6.610582 3.935654 5.954202 48 H 4.613163 3.478416 4.914674 3.343564 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261672 0.000000 8 N 4.460281 6.420378 0.000000 9 N 9.116839 11.207214 7.625290 0.000000 10 C 1.319936 1.359451 5.744807 9.896302 0.000000 11 C 2.203765 1.320713 5.643206 11.272394 2.087473 12 C 2.435950 3.601447 3.344747 9.964606 3.472910 13 C 3.302819 4.373202 2.957440 9.972362 4.272879 14 C 4.627906 5.867188 2.474979 10.038558 5.724058 15 C 5.746732 6.875665 3.182839 10.375870 6.758248 16 C 4.746761 6.430613 1.302569 8.885706 6.005637 17 C 6.066798 8.062119 2.305056 7.760438 7.385085 18 C 5.264006 7.371644 1.379578 6.862658 6.569504 19 C 8.192932 10.340483 6.483015 1.159672 9.057969 20 C 5.627413 7.855765 2.463283 5.387993 6.854437 21 C 6.510335 8.763811 3.726246 4.831170 7.699504 22 C 7.218718 9.473786 4.871036 3.508475 8.300364 23 C 7.146053 9.356875 5.080076 2.595385 8.131400 24 C 6.348310 8.508509 4.247556 3.510094 7.330840 25 C 5.538111 7.718885 2.868360 4.832906 6.651984 26 C 4.004184 4.280427 4.423012 11.315659 4.599655 27 C 4.347298 4.330643 5.191371 11.492809 4.675885 28 C 5.411924 4.865543 6.542539 12.808336 5.492126 29 C 6.105497 5.331251 7.211471 13.891228 6.172727 30 C 5.867138 5.286627 6.683456 13.754276 6.114941 31 C 4.884854 4.780666 5.352248 12.531486 5.377596 32 H 2.098951 2.151015 6.376144 9.609485 1.080719 33 H 3.231874 2.148049 6.120345 12.211272 3.147162 34 H 3.246965 4.988290 1.937942 8.134143 4.363451 35 H 5.105842 6.106391 3.316778 10.932340 6.143067 36 H 6.937303 8.959914 3.347609 7.717571 8.244799 37 H 6.873782 9.084419 4.065351 5.634830 8.089541 38 H 8.036444 10.276202 5.828169 3.489820 9.088219 39 H 6.612182 8.655785 4.887903 3.492774 7.471106 40 H 5.152344 7.215952 2.524641 5.646816 6.236243 41 H 4.136840 4.399941 4.942328 10.693204 4.476160 42 H 7.042283 6.039092 8.286315 14.894264 6.981874 43 H 6.665581 5.968155 7.441350 14.662583 6.889689 44 H 3.260235 3.972115 4.039218 10.879110 4.124436 45 H 2.515546 4.194327 2.734729 9.116806 3.750651 46 H 5.640278 6.899382 3.003142 9.652836 6.634632 47 H 6.653079 7.873749 3.486196 10.574122 7.728581 48 H 6.077371 6.861653 4.185566 11.333039 6.940704 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342420 1.553604 0.000000 14 C 4.761220 2.549888 1.563983 0.000000 15 C 5.837114 3.921425 2.559829 1.535485 0.000000 16 C 5.440830 2.967350 2.521393 1.506391 2.487590 17 C 7.217624 4.773405 4.810865 3.917159 4.684887 18 C 6.661471 4.353958 4.257693 3.669278 4.360421 19 C 10.318065 8.893482 8.893359 8.911167 9.277844 20 C 7.362392 5.317670 5.263284 4.931981 5.495683 21 C 8.331400 6.337355 6.493701 6.138065 6.787732 22 C 9.200898 7.409578 7.556329 7.334686 7.902923 23 C 9.203135 7.604165 7.591205 7.529388 7.943076 24 C 8.334751 6.780103 6.573021 6.590058 6.879301 25 C 7.371489 5.594259 5.324910 5.230474 5.568292 26 C 3.217868 2.512172 1.526227 2.538016 3.004360 27 C 3.596581 3.566547 2.532739 3.629360 3.683198 28 C 4.231354 4.701449 3.806299 4.779424 4.686995 29 C 4.541571 5.063055 4.350555 5.133853 5.128734 30 C 4.241996 4.382781 3.848996 4.427773 4.661863 31 C 3.585232 3.107833 2.563081 3.125027 3.627260 32 H 3.130872 4.459224 5.201457 6.632893 7.612537 33 H 1.080514 2.856856 3.532173 4.814566 5.835234 34 H 4.351502 2.648820 1.924648 2.495946 3.085086 35 H 4.879911 2.752006 2.166717 1.092268 2.154950 36 H 8.142232 5.731539 5.869899 4.953902 5.684854 37 H 8.570615 6.485496 6.781857 6.303512 7.067759 38 H 10.029210 8.262026 8.512816 8.264404 8.883746 39 H 8.587149 7.243884 6.918262 7.065648 7.216501 40 H 6.837631 5.128066 4.621393 4.608437 4.789119 41 H 3.895167 3.805308 2.724296 3.871251 3.833716 42 H 5.365215 6.107535 5.433389 6.185715 6.097014 43 H 4.901328 5.065881 4.698216 5.102172 5.375150 44 H 2.739456 1.090529 2.189921 2.811056 4.229431 45 H 3.310243 1.090395 2.180584 2.759666 4.196267 46 H 6.014064 4.218078 2.779573 2.168802 1.091949 47 H 6.795777 4.716523 3.511100 2.172215 1.092441 48 H 5.800365 4.242872 2.824214 2.173780 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431672 0.000000 18 C 2.226551 1.365964 0.000000 19 C 7.735598 6.614205 5.702991 0.000000 20 C 3.596482 2.537592 1.474755 4.228323 0.000000 21 C 4.717081 3.035118 2.503621 3.719909 1.400052 22 C 5.973009 4.411854 3.775562 2.453686 2.420812 23 C 6.316784 5.203115 4.267286 1.435714 2.792610 24 C 5.538081 4.938999 3.764649 2.454383 2.420716 25 C 4.155345 3.756374 2.486699 3.720923 1.399612 26 C 3.866591 6.243166 5.750340 10.265564 6.752671 27 C 4.882996 7.242752 6.558729 10.508311 7.369587 28 C 6.138783 8.536356 7.912751 11.844988 8.751268 29 C 6.585586 8.990820 8.553147 12.888386 9.542869 30 C 5.873492 8.211990 7.955590 12.700142 9.081637 31 C 4.526801 6.846009 6.598000 11.456134 7.748359 32 H 6.799541 7.999753 7.096120 8.866318 7.171375 33 H 5.699181 7.612384 7.191510 11.226145 8.044333 34 H 2.462873 4.205546 3.185650 7.077197 3.780371 35 H 2.119937 4.266286 4.328796 9.791527 5.699098 36 H 3.490191 1.079736 2.208325 6.610878 2.939448 37 H 4.822902 2.753832 2.728974 4.585145 2.160759 38 H 6.860118 5.077930 4.649095 2.674430 3.403847 39 H 6.179652 5.875494 4.633406 2.675655 3.403794 40 H 3.777275 4.022324 2.685844 4.594627 2.150434 41 H 4.905359 7.146731 6.288479 9.751784 6.912413 42 H 7.650949 10.058723 9.631129 13.907479 10.614952 43 H 6.516472 8.769578 8.653846 13.590483 9.854891 44 H 3.359462 5.097928 4.953274 9.791566 6.061301 45 H 2.575681 3.926604 3.505839 8.032604 4.421632 46 H 2.771986 4.808240 4.204313 8.591889 5.104491 47 H 2.697875 4.501924 4.416630 9.466591 5.610842 48 H 3.440261 5.716996 5.413248 10.251169 6.539342 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407735 1.399512 0.000000 24 C 2.788420 2.425808 1.398935 0.000000 25 C 2.413842 2.788739 2.407915 1.386169 0.000000 26 C 8.008338 9.045963 9.003567 7.910599 6.707457 27 C 8.683796 9.587390 9.346164 8.140883 7.064404 28 C 10.067023 10.970922 10.707269 9.482041 8.429725 29 C 10.820917 11.824485 11.687903 10.518302 9.384565 30 C 10.294391 11.398292 11.424147 10.348624 9.125569 31 C 8.937420 10.065565 10.151205 9.126046 7.870797 32 H 7.926193 8.358352 8.084512 7.338247 6.851532 33 H 9.043175 9.999637 10.059124 9.171705 8.125481 34 H 5.098445 5.984055 5.823832 4.714486 3.533766 35 H 6.793290 8.061629 8.386637 7.535246 6.162736 36 H 2.942384 4.261495 5.271872 5.280232 4.280298 37 H 1.084485 2.133641 3.385889 3.872656 3.401373 38 H 2.147269 1.083897 2.156823 3.407383 3.872607 39 H 3.872396 3.407510 2.156273 1.083985 2.147828 40 H 3.395016 3.872291 3.391178 2.142866 1.083567 41 H 8.245385 9.034075 8.660868 7.402880 6.428184 42 H 11.899039 12.891529 12.727085 11.537923 10.426010 43 H 11.020435 12.176498 12.285880 11.256859 10.001117 44 H 6.998507 8.151167 8.472296 7.719792 6.495282 45 H 5.339953 6.428718 6.725925 6.025147 4.851200 46 H 6.463332 7.450112 7.320392 6.160129 4.928842 47 H 6.816504 7.973354 8.115748 7.142522 5.826581 48 H 7.844882 8.946963 8.939231 7.825565 6.543426 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405882 1.385416 0.000000 29 C 2.824756 2.428694 1.385054 0.000000 30 C 2.442841 2.786047 2.381192 1.390399 0.000000 31 C 1.394820 2.379020 2.720883 2.393850 1.384226 32 H 5.572042 5.508300 6.292429 7.062302 7.113162 33 H 3.039547 3.519137 3.894210 3.886218 3.446499 34 H 3.197167 3.608518 4.993065 5.876731 5.635452 35 H 2.757117 4.038874 4.997497 5.053941 4.097859 36 H 7.296664 8.317829 9.606324 10.030252 9.206844 37 H 8.305330 9.121339 10.489940 11.129254 10.478442 38 H 10.017156 10.603305 11.987622 12.810961 12.339055 39 H 8.138863 8.184984 9.473461 10.602701 10.574486 40 H 5.903019 6.145311 7.489085 8.493023 8.325079 41 H 2.145678 1.081632 2.146291 3.402938 3.867575 42 H 3.907726 3.404381 2.147168 1.083163 2.162540 43 H 3.409886 3.868971 3.377849 2.162532 1.083424 44 H 2.748643 3.987510 4.922321 4.980903 4.053249 45 H 3.461190 4.469665 5.690361 6.120502 5.429180 46 H 3.332321 3.678817 4.772511 5.478546 5.250806 47 H 4.011264 4.743893 5.668795 5.992833 5.429039 48 H 2.669392 3.205978 3.958301 4.273941 3.879685 31 32 33 34 35 31 C 0.000000 32 H 6.416182 0.000000 33 H 2.987811 4.161773 0.000000 34 H 4.435547 4.999037 4.917521 0.000000 35 H 2.822224 7.125955 4.727892 3.497582 0.000000 36 H 7.843340 8.811753 8.542865 5.245311 5.211471 37 H 9.099602 8.383108 9.217152 5.628570 6.805531 38 H 10.991845 9.103450 10.832793 7.004615 8.928741 39 H 9.428027 7.388016 9.449330 5.000122 8.073216 40 H 7.128081 6.501632 7.550400 2.758942 5.623675 41 H 3.366861 5.164045 4.095581 3.167652 4.521588 42 H 3.386804 7.823151 4.648366 6.929942 6.061488 43 H 2.135388 7.906779 3.971034 6.557135 4.570397 44 H 2.817214 5.159654 2.705679 3.630550 2.567483 45 H 4.112138 4.598740 3.800785 2.535823 3.068404 46 H 4.260269 7.381408 6.168765 2.655949 3.061232 47 H 4.435344 8.581557 6.759754 3.899511 2.514251 48 H 3.079881 7.835969 5.637809 3.749911 2.474144 36 37 38 39 40 36 H 0.000000 37 H 2.336746 0.000000 38 H 4.727158 2.458324 0.000000 39 H 6.290718 4.956594 4.301982 0.000000 40 H 4.746252 4.297250 4.956166 2.472970 0.000000 41 H 8.222458 8.794516 10.072283 7.344444 5.464396 42 H 11.094239 12.212349 13.882457 11.581702 9.514829 43 H 9.715212 11.120618 13.085394 11.535263 9.242327 44 H 5.988278 7.000930 8.947607 8.244666 6.076785 45 H 4.832401 5.443969 7.240916 6.600487 4.560074 46 H 5.819246 6.901050 8.477464 6.381247 4.040822 47 H 5.394013 7.007675 8.907822 7.553354 5.155162 48 H 6.714851 8.126397 9.937788 8.086934 5.700685 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950578 2.519448 0.000000 44 H 4.469917 5.977686 4.533323 0.000000 45 H 4.538866 7.175586 6.084938 1.772510 0.000000 46 H 3.518118 6.438901 6.085537 4.762040 4.407672 47 H 4.912433 6.912851 6.009950 4.911730 4.850827 48 H 3.563370 5.175634 4.578495 4.426082 4.754411 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774207 1.771493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321869 0.0729802 0.0655233 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5396463721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4971930652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000162 0.000014 -0.000036 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3612 3362. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2708 2642. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000000496 0.000001755 -0.000001724 2 9 -0.000001237 0.000002342 0.000002954 3 9 0.000000334 -0.000000976 -0.000001746 4 8 -0.000000484 0.000002012 0.000002599 5 7 -0.000000887 0.000003101 -0.000001046 6 7 0.000003895 -0.000003534 0.000004536 7 7 -0.000000597 0.000001075 -0.000003963 8 7 -0.000005699 -0.000001878 -0.000003657 9 7 0.000003231 -0.000005590 0.000000482 10 6 0.000003367 -0.000000765 0.000004554 11 6 0.000003325 -0.000003605 -0.000002533 12 6 0.000002238 -0.000003664 -0.000001710 13 6 -0.000001090 0.000004293 -0.000004287 14 6 -0.000004363 -0.000002190 0.000007461 15 6 -0.000001474 0.000000533 0.000000021 16 6 0.000002529 -0.000000180 -0.000000709 17 6 0.000001594 0.000000805 -0.000002350 18 6 0.000001939 0.000001943 0.000006784 19 6 -0.000010069 0.000005052 -0.000009282 20 6 -0.000005168 0.000001042 0.000002939 21 6 0.000000763 -0.000002558 -0.000002061 22 6 0.000006114 -0.000004608 -0.000004225 23 6 -0.000000128 -0.000004566 0.000007078 24 6 0.000000084 -0.000000752 0.000001524 25 6 0.000004636 -0.000002247 -0.000000413 26 6 0.000000300 0.000003422 0.000000024 27 6 0.000000105 0.000000598 -0.000004622 28 6 -0.000003611 0.000000166 0.000006892 29 6 -0.000003636 0.000002725 0.000002388 30 6 0.000002914 0.000001171 -0.000000678 31 6 0.000005286 -0.000001236 0.000000007 32 1 0.000002198 -0.000002114 -0.000001659 33 1 0.000000507 0.000002043 0.000001591 34 1 -0.000000227 0.000002146 -0.000003011 35 1 -0.000001774 0.000000639 0.000001487 36 1 0.000000635 0.000000298 0.000001711 37 1 -0.000000003 0.000000523 0.000000565 38 1 0.000000197 -0.000000404 -0.000000923 39 1 -0.000001516 -0.000001156 -0.000002980 40 1 -0.000001144 -0.000001893 -0.000003534 41 1 -0.000001151 0.000000596 -0.000000584 42 1 -0.000000643 0.000001401 0.000000565 43 1 0.000000304 0.000000709 0.000001085 44 1 0.000003164 -0.000002355 -0.000000712 45 1 0.000000642 0.000001677 0.000002374 46 1 -0.000002322 0.000002088 -0.000000260 47 1 -0.000001092 0.000001565 -0.000000424 48 1 -0.000001490 0.000000546 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010069 RMS 0.000002885 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 0.000009696 RMS 0.000001750 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= -2.91D-11 DEPred=-1.94D-09 R= 1.50D-02 Trust test= 1.50D-02 RLast= 7.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00207 0.00267 0.00438 0.00575 Eigenvalues --- 0.00782 0.00898 0.01080 0.01300 0.01426 Eigenvalues --- 0.01635 0.01716 0.01807 0.01903 0.01959 Eigenvalues --- 0.01982 0.02022 0.02066 0.02116 0.02146 Eigenvalues --- 0.02187 0.02229 0.02315 0.02340 0.02372 Eigenvalues --- 0.02415 0.02446 0.02685 0.02759 0.02907 Eigenvalues --- 0.03166 0.03348 0.04057 0.04123 0.04538 Eigenvalues --- 0.04775 0.04801 0.05302 0.05334 0.05393 Eigenvalues --- 0.05420 0.05889 0.06099 0.06819 0.07038 Eigenvalues --- 0.07475 0.07928 0.08366 0.08632 0.10497 Eigenvalues --- 0.11703 0.11919 0.13671 0.13915 0.14312 Eigenvalues --- 0.14437 0.14683 0.14807 0.15136 0.15355 Eigenvalues --- 0.15649 0.15727 0.15827 0.15896 0.16340 Eigenvalues --- 0.16506 0.17819 0.18409 0.18545 0.19223 Eigenvalues --- 0.20458 0.21256 0.21272 0.21602 0.21945 Eigenvalues --- 0.22558 0.22959 0.23010 0.23404 0.23564 Eigenvalues --- 0.24250 0.24694 0.25319 0.25540 0.27195 Eigenvalues --- 0.27323 0.27972 0.28609 0.29338 0.30069 Eigenvalues --- 0.30598 0.31984 0.33002 0.33287 0.33724 Eigenvalues --- 0.33946 0.34084 0.34456 0.34766 0.34913 Eigenvalues --- 0.35234 0.35365 0.35466 0.35580 0.35728 Eigenvalues --- 0.35782 0.36020 0.36309 0.36438 0.36579 Eigenvalues --- 0.37454 0.37736 0.37897 0.39264 0.39922 Eigenvalues --- 0.40497 0.42075 0.43507 0.44098 0.44424 Eigenvalues --- 0.44666 0.45490 0.46664 0.46892 0.47430 Eigenvalues --- 0.48166 0.48429 0.49181 0.49806 0.50746 Eigenvalues --- 0.51070 0.51824 0.52428 0.54022 0.58030 Eigenvalues --- 0.59197 0.65097 1.22759 Eigenvalue 1 is 3.06D-06 Eigenvector: D76 D16 D75 D15 D74 1 0.31473 -0.27455 0.26821 -0.24364 0.23391 D19 D14 D18 D73 D63 1 -0.23115 -0.20608 -0.20024 0.18739 -0.17507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-1.48471864D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01059 0.02346 -0.00555 0.75227 0.21924 Iteration 1 RMS(Cart)= 0.00010451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 -0.00001 0.00000 3.24727 R3 2.56100 0.00000 0.00001 0.00000 0.00000 2.56100 R4 2.53954 0.00000 0.00001 0.00001 0.00001 2.53956 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83987 0.00000 -0.00001 0.00000 -0.00001 1.83986 R7 2.55525 0.00001 0.00002 -0.00001 0.00001 2.55526 R8 2.54130 0.00000 0.00000 -0.00001 -0.00001 2.54129 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49579 0.00000 0.00000 0.00001 0.00000 2.49579 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00001 0.00001 0.00002 2.60705 R15 2.19146 0.00000 0.00001 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93589 0.00000 -0.00001 0.00001 0.00000 2.93588 R19 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00001 0.00000 0.00000 2.06055 R21 2.95550 0.00001 0.00002 -0.00001 0.00001 2.95551 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84667 0.00000 -0.00001 0.00000 -0.00002 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 -0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71311 -0.00001 -0.00003 0.00000 -0.00002 2.71308 R33 2.64572 0.00000 -0.00001 0.00000 0.00000 2.64571 R34 2.64488 0.00000 0.00001 0.00000 0.00001 2.64489 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 -0.00001 -0.00002 0.00000 -0.00002 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63583 0.00000 -0.00001 0.00000 -0.00001 2.63581 R45 2.61806 0.00000 -0.00001 0.00000 -0.00002 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61737 R48 2.62747 0.00000 -0.00001 0.00000 -0.00001 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 -0.00001 0.00000 0.00000 1.56298 A2 1.86268 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-0.00001 0.00000 0.00090 D123 -0.00866 0.00000 -0.00002 -0.00001 -0.00003 -0.00869 D124 -3.13974 0.00000 -0.00001 -0.00002 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000662 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-2.160067D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926170 6.673674 2 9 0 -2.014847 10.809338 2.836355 3 9 0 2.403575 9.481270 -0.007297 4 8 0 1.073322 8.394737 4.462045 5 7 0 1.118728 11.163860 5.087765 6 7 0 2.143259 10.900691 5.930074 7 7 0 2.713870 12.533264 4.472573 8 7 0 -0.509815 7.358286 6.485094 9 7 0 3.787366 4.284553 11.983414 10 6 0 3.070929 11.746388 5.522077 11 6 0 1.479603 12.132337 4.227365 12 6 0 -0.105588 10.394880 5.142186 13 6 0 -0.065296 9.168648 4.189080 14 6 0 -1.364266 8.316390 4.369083 15 6 0 -1.369603 7.100466 3.431417 16 6 0 -1.497250 7.857328 5.797636 17 6 0 -2.208357 7.236583 8.038619 18 6 0 -0.889740 7.008699 7.764435 19 6 0 2.997175 4.747555 11.272025 20 6 0 0.110859 6.432127 8.681639 21 6 0 -0.107462 6.402903 10.064255 22 6 0 0.833236 5.848466 10.917226 23 6 0 2.017867 5.319951 10.391936 24 6 0 2.251825 5.352175 9.013078 25 6 0 1.301847 5.905431 8.168736 26 6 0 0.057827 9.654014 2.747340 27 6 0 1.183261 9.331017 1.991461 28 6 0 1.306144 9.807545 0.696402 29 6 0 0.343045 10.607168 0.103600 30 6 0 -0.785390 10.935824 0.846444 31 6 0 -0.906456 10.458280 2.140035 32 1 0 4.037472 11.801995 6.002345 33 1 0 0.820373 12.509026 3.458580 34 1 0 0.916338 7.957449 5.317646 35 1 0 -2.220429 8.952050 4.132503 36 1 0 -2.756622 7.022988 8.943947 37 1 0 -1.010494 6.831438 10.484970 38 1 0 0.658962 5.831210 11.986880 39 1 0 3.171018 4.943514 8.609218 40 1 0 1.477135 5.927139 7.099658 41 1 0 1.959026 8.713484 2.423626 42 1 0 0.474337 10.962707 -0.911092 43 1 0 -1.570796 11.558095 0.434472 44 1 0 -0.944897 11.045791 4.894959 45 1 0 -0.214864 10.059290 6.173886 46 1 0 -0.487702 6.482568 3.612514 47 1 0 -2.263827 6.495567 3.598414 48 1 0 -1.361974 7.422354 2.387665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898232 0.000000 3 F 8.727365 5.419647 0.000000 4 O 4.651711 4.243813 4.788021 0.000000 5 N 5.467774 3.874768 5.517390 2.839300 0.000000 6 N 5.981013 5.183559 6.110229 3.095106 1.352185 7 N 7.656900 5.292437 5.429566 4.451844 2.190481 8 N 2.553377 5.242916 7.426038 2.770069 4.368875 9 N 9.349638 12.645441 13.141458 8.990586 10.099330 10 C 7.258128 5.827202 6.012495 4.043225 2.083040 11 C 6.608501 3.987031 5.080772 3.766934 1.344792 12 C 4.095347 3.022235 5.800669 2.419295 1.446804 13 C 4.035229 2.884870 4.878795 1.403531 2.488055 14 C 2.848371 2.997882 5.891203 2.440618 3.845757 15 C 3.718397 3.811321 5.632926 2.950460 5.044447 16 C 1.733990 4.213247 7.179894 2.946261 4.275560 17 C 1.718383 6.313919 9.541766 4.990252 5.933004 18 C 2.539957 6.324293 8.795416 4.084176 5.335153 19 C 8.192662 11.533694 12.246776 7.961092 9.107283 20 C 3.986524 7.605653 9.489544 4.752174 6.026693 21 C 4.705046 8.677403 10.826717 6.061882 6.995405 22 C 6.079284 9.900621 11.619313 6.943378 7.894145 23 C 6.761472 10.172657 11.207560 6.746116 7.943169 24 C 6.292606 9.281003 9.921675 5.599818 7.104060 25 C 4.975588 7.967625 8.991549 4.470842 6.097293 26 C 5.263414 2.374589 3.622209 2.357376 2.980392 27 C 6.428862 3.623144 2.346652 2.644332 3.598691 28 C 7.598826 4.075779 1.343875 4.028684 4.599868 29 C 7.840711 3.615035 2.350686 4.942085 5.074790 30 C 6.919837 2.342500 3.607505 4.794215 4.654725 31 C 5.596009 1.355225 4.064712 3.683674 3.645315 32 H 8.055273 6.902131 6.646140 4.771594 3.124538 33 H 6.773054 3.363714 4.866840 4.242440 2.133713 34 H 4.137099 4.783505 5.734886 0.973610 3.221005 35 H 2.847005 2.274155 6.228919 3.356783 4.117596 36 H 2.454653 7.224220 10.620525 6.052901 6.858228 37 H 4.432960 8.679500 11.347473 6.562150 7.241083 38 H 6.778584 10.754679 12.658077 7.960309 8.731915 39 H 7.115226 9.727642 9.768548 5.788810 7.436748 40 H 4.914423 7.362443 7.999935 3.634434 5.621335 41 H 6.572389 4.511608 2.587761 2.245267 3.715922 42 H 8.874983 4.501435 2.594890 5.985302 6.036720 43 H 7.357893 2.554772 4.505994 5.763639 5.389072 44 H 4.133625 2.332070 6.139389 3.359867 2.075973 45 H 3.537367 3.865439 6.737756 2.713035 2.044065 46 H 4.210301 4.653551 5.518581 2.610534 5.164443 47 H 3.469036 4.387635 6.610614 3.935641 5.954225 48 H 4.613130 3.478394 4.914707 3.343538 5.238634 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460436 6.420497 0.000000 9 N 9.116979 11.207425 7.625295 0.000000 10 C 1.319938 1.359457 5.744961 9.896522 0.000000 11 C 2.203771 1.320714 5.643286 11.272523 2.087475 12 C 2.435965 3.601445 3.344802 9.964617 3.472917 13 C 3.302839 4.373188 2.957479 9.972413 4.272883 14 C 4.627963 5.867191 2.474985 10.038579 5.724093 15 C 5.746755 6.875613 3.182868 10.375950 6.758238 16 C 4.746884 6.430684 1.302562 8.885704 6.005746 17 C 6.066978 8.062247 2.305059 7.760451 7.385268 18 C 5.264178 7.371782 1.379590 6.862659 6.569685 19 C 8.193089 10.340700 6.483025 1.159675 9.058201 20 C 5.627596 7.855939 2.463295 5.387995 6.854650 21 C 6.510553 8.764025 3.726264 4.831176 7.699765 22 C 7.218922 9.474010 4.871051 3.508485 8.300626 23 C 7.146229 9.357091 5.080099 2.595376 8.131639 24 C 6.348444 8.508685 4.247569 3.510071 7.331029 25 C 5.538249 7.719041 2.868372 4.832889 6.652160 26 C 4.004126 4.280313 4.423052 11.315725 4.599563 27 C 4.347200 4.330481 5.191427 11.492924 4.675741 28 C 5.411751 4.865255 6.542593 12.808456 5.491877 29 C 6.105303 5.330909 7.211523 13.891321 6.172444 30 C 5.866984 5.286345 6.683493 13.754330 6.114716 31 C 4.884760 4.780486 5.352272 12.531519 5.377454 32 H 2.098955 2.151018 6.376316 9.609770 1.080719 33 H 3.231880 2.148046 6.120401 12.211380 3.147164 34 H 3.247010 4.988321 1.938000 8.134214 4.363498 35 H 5.105902 6.106394 3.316770 10.932334 6.143103 36 H 6.937495 8.960056 3.347615 7.717588 8.245001 37 H 6.874013 9.084637 4.065373 5.634840 8.089812 38 H 8.036647 10.276429 5.828178 3.489853 9.088488 39 H 6.612266 8.655930 4.887899 3.492752 7.471249 40 H 5.152463 7.216092 2.524647 5.646798 6.236393 41 H 4.136785 4.399851 4.942394 10.693353 4.476073 42 H 7.042066 6.038709 8.286372 14.894367 6.981554 43 H 6.665435 5.967879 7.441377 14.662618 6.889469 44 H 3.260249 3.972098 4.039247 10.879101 4.124436 45 H 2.515581 4.194341 2.734825 9.116801 3.750679 46 H 5.640288 6.899325 3.003179 9.652950 6.634613 47 H 6.653132 7.873716 3.486225 10.574202 7.728598 48 H 6.077347 6.861542 4.185594 11.333133 6.940637 11 12 13 14 15 11 C 0.000000 12 C 2.523585 0.000000 13 C 3.342399 1.553602 0.000000 14 C 4.761211 2.549918 1.563991 0.000000 15 C 5.837057 3.921432 2.559814 1.535486 0.000000 16 C 5.440873 2.967408 2.521409 1.506382 2.487595 17 C 7.217694 4.773447 4.810876 3.917138 4.684906 18 C 6.661554 4.353998 4.257728 3.669284 4.360474 19 C 10.318200 8.893500 8.893419 8.911193 9.277935 20 C 7.362500 5.317705 5.263332 4.931996 5.495751 21 C 8.331534 6.337400 6.493751 6.138076 6.787793 22 C 9.201036 7.409612 7.556382 7.334701 7.902995 23 C 9.203274 7.604198 7.591275 7.529424 7.943174 24 C 8.334865 6.780123 6.573087 6.590097 6.879404 25 C 7.371591 5.594285 5.324972 5.230511 5.568388 26 C 3.217764 2.512146 1.526223 2.538038 3.004351 27 C 3.596454 3.566512 2.532744 3.629387 3.683198 28 C 4.231129 4.701377 3.806290 4.779458 4.687025 29 C 4.541294 5.062973 4.350544 5.133899 5.128790 30 C 4.241752 4.382710 3.848982 4.427811 4.661905 31 C 3.585065 3.107784 2.563061 3.125050 3.627270 32 H 3.130874 4.459236 5.201456 6.632930 7.612522 33 H 1.080514 2.856842 3.532161 4.814546 5.835173 34 H 4.351513 2.648809 1.924648 2.495950 3.085094 35 H 4.879904 2.752049 2.166729 1.092268 2.154946 36 H 8.142308 5.731581 5.869910 4.953880 5.684876 37 H 8.570748 6.485546 6.781900 6.303516 7.067810 38 H 10.029343 8.262050 8.512857 8.264406 8.883808 39 H 8.587240 7.243883 6.918317 7.065680 7.216599 40 H 6.837730 5.128101 4.621465 4.608484 4.789218 41 H 3.895109 3.805297 2.724313 3.871273 3.833698 42 H 5.364917 6.107447 5.433379 6.185766 6.097081 43 H 4.901094 5.065814 4.698198 5.102202 5.375185 44 H 2.739427 1.090526 2.189892 2.811057 4.229411 45 H 3.310239 1.090397 2.180612 2.759735 4.196332 46 H 6.014002 4.218067 2.779547 2.168793 1.091945 47 H 6.795735 4.716553 3.511095 2.172219 1.092441 48 H 5.800259 4.242853 2.824184 2.173780 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226552 1.365965 0.000000 19 C 7.735598 6.614208 5.702988 0.000000 20 C 3.596483 2.537596 1.474754 4.228321 0.000000 21 C 4.717086 3.035125 2.503622 3.719900 1.400051 22 C 5.973013 4.411863 3.775563 2.453675 2.420813 23 C 6.316797 5.203129 4.267296 1.435701 2.792620 24 C 5.538088 4.939007 3.764654 2.454374 2.420720 25 C 4.155353 3.756385 2.486707 3.720916 1.399617 26 C 3.866608 6.243172 5.750375 10.265640 6.752724 27 C 4.883019 7.242779 6.558790 10.508439 7.369675 28 C 6.138807 8.536376 7.912808 11.845121 8.751352 29 C 6.585618 8.990830 8.553194 12.888491 9.542937 30 C 5.873515 8.211978 7.955613 12.700205 9.081676 31 C 4.526813 6.845989 6.598011 11.456175 7.748382 32 H 6.799665 7.999986 7.096341 8.866615 7.171637 33 H 5.699197 7.612399 7.191555 11.226256 8.044406 34 H 2.462889 4.205599 3.185722 7.077283 3.780458 35 H 2.119923 4.266229 4.328772 9.791524 5.699084 36 H 3.490188 1.079739 2.208325 6.610879 2.939451 37 H 4.822912 2.753843 2.728977 4.585132 2.160760 38 H 6.860113 5.077929 4.649087 2.674428 3.403841 39 H 6.179646 5.875494 4.633401 2.675661 3.403789 40 H 3.777282 4.022331 2.685852 4.594625 2.150439 41 H 4.905384 7.146780 6.288561 9.751949 6.912528 42 H 7.650984 10.058736 9.631181 13.907593 10.615025 43 H 6.516488 8.769549 8.653854 13.590525 9.854912 44 H 3.359496 5.097940 4.953286 9.791561 6.061309 45 H 2.575794 3.926693 3.505910 8.032606 4.421678 46 H 2.771987 4.808284 4.204390 8.592016 5.104591 47 H 2.697890 4.501955 4.416690 9.466678 5.610913 48 H 3.440262 5.717005 5.413295 10.251272 6.539411 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407734 1.399503 0.000000 24 C 2.788411 2.425795 1.398937 0.000000 25 C 2.413839 2.788733 2.407922 1.386169 0.000000 26 C 8.008389 9.046021 9.003649 7.910684 6.707533 27 C 8.683883 9.587490 9.346293 8.141015 7.064520 28 C 10.067101 10.971016 10.707400 9.482180 8.429845 29 C 10.820973 11.824553 11.688009 10.518422 9.384672 30 C 10.294415 11.398324 11.424215 10.348706 9.125643 31 C 8.937434 10.065584 10.151253 9.126103 7.870849 32 H 7.926524 8.358689 8.084813 7.338476 6.851741 33 H 9.043260 9.999731 10.059235 9.171806 8.125568 34 H 5.098537 5.984147 5.823932 4.714573 3.533852 35 H 6.793266 8.061610 8.386644 7.535262 6.162750 36 H 2.942388 4.261503 5.271883 5.280240 4.280309 37 H 1.084486 2.133640 3.385885 3.872649 3.401374 38 H 2.147261 1.083896 2.156816 3.407373 3.872600 39 H 3.872386 3.407501 2.156280 1.083984 2.147815 40 H 3.395016 3.872288 3.391188 2.142872 1.083571 41 H 8.245506 9.034211 8.661033 7.403040 6.428323 42 H 11.899098 12.891600 12.727199 11.538053 10.426125 43 H 11.020439 12.176508 12.285928 11.256925 10.001176 44 H 6.998523 8.151174 8.472305 7.719793 6.495288 45 H 5.340007 6.428750 6.725947 6.025156 4.851225 46 H 6.463427 7.450219 7.320526 6.160266 4.928969 47 H 6.816568 7.973428 8.115844 7.142622 5.826675 48 H 7.844942 8.947037 8.939338 7.825681 6.543530 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824750 2.428692 1.385054 0.000000 30 C 2.442837 2.786046 2.381185 1.390395 0.000000 31 C 1.394813 2.379015 2.720870 2.393844 1.384226 32 H 5.571934 5.508125 6.292139 7.061982 7.112914 33 H 3.039479 3.519072 3.894047 3.885974 3.446257 34 H 3.197162 3.608524 4.993065 5.876730 5.635444 35 H 2.757151 4.038909 4.997538 5.053997 4.097912 36 H 7.296668 8.317857 9.606343 10.030255 9.206823 37 H 8.305370 9.121412 10.489999 11.129288 10.478446 38 H 10.017201 10.603394 11.987701 12.811009 12.339066 39 H 8.138942 8.185113 9.473606 10.602828 10.574573 40 H 5.903110 6.145440 7.489224 8.493154 8.325180 41 H 2.145680 1.081630 2.146282 3.402933 3.867572 42 H 3.907720 3.404379 2.147170 1.083164 2.162537 43 H 3.409882 3.868969 3.377843 2.162528 1.083423 44 H 2.748594 3.987456 4.922227 4.980794 4.053148 45 H 3.461189 4.469655 5.690314 6.120442 5.429129 46 H 3.332296 3.678804 4.772532 5.478590 5.250833 47 H 4.011258 4.743890 5.668824 5.992893 5.429087 48 H 2.669365 3.205963 3.958329 4.274002 3.879727 31 32 33 34 35 31 C 0.000000 32 H 6.416029 0.000000 33 H 2.987650 4.161773 0.000000 34 H 4.435531 4.999082 4.917538 0.000000 35 H 2.822266 7.125996 4.727867 3.497585 0.000000 36 H 7.843313 8.812016 8.542877 5.245371 5.211408 37 H 9.099601 8.383455 9.217225 5.628661 6.805495 38 H 10.991846 9.103805 10.832876 7.004701 8.928705 39 H 9.428083 7.388186 9.449422 5.000183 8.073229 40 H 7.128156 6.501796 7.550498 2.759026 5.623707 41 H 3.366856 5.163919 4.095582 3.167670 4.521617 42 H 3.386800 7.822783 4.648104 6.929943 6.061547 43 H 2.135389 7.906539 3.970791 6.557124 4.570441 44 H 2.817135 5.159665 2.705627 3.630525 2.567503 45 H 4.112109 4.598783 3.800764 2.535844 3.068471 46 H 4.260262 7.381381 6.168707 2.655951 3.061221 47 H 4.435360 8.581574 6.759699 3.899527 2.514248 48 H 3.079881 7.835890 5.637706 3.749909 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336751 0.000000 38 H 4.727155 2.458307 0.000000 39 H 6.290721 4.956586 4.301980 0.000000 40 H 4.746260 4.297254 4.956163 2.472959 0.000000 41 H 8.222511 8.794624 10.072413 7.344600 5.464542 42 H 11.094244 12.212384 13.882508 11.581842 9.514970 43 H 9.715170 11.120599 13.085380 11.535335 9.242416 44 H 5.988287 7.000949 8.947601 8.244650 6.076803 45 H 4.832483 5.444033 7.240935 6.600470 4.560109 46 H 5.819298 6.901135 8.477565 6.381376 4.040948 47 H 5.394047 7.007732 8.907886 7.553447 5.155252 48 H 6.714861 8.126442 9.937850 8.087050 5.700797 41 42 43 44 45 41 H 0.000000 42 H 4.287615 0.000000 43 H 4.950574 2.519444 0.000000 44 H 4.469889 5.977571 4.533227 0.000000 45 H 4.538881 7.175519 6.084886 1.772508 0.000000 46 H 3.518085 6.438958 6.085558 4.762005 4.407721 47 H 4.912410 6.912924 6.009992 4.911735 4.850920 48 H 3.563335 5.175706 4.578529 4.426033 4.754447 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774206 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321923 0.0729793 0.0655219 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5378874699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4954339604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000076 -0.000016 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3432 1989. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3426 1983. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000278 0.000002648 0.000000764 2 9 -0.000000577 0.000002212 0.000001257 3 9 -0.000003013 0.000000315 0.000000644 4 8 0.000000703 0.000001537 -0.000001580 5 7 -0.000000988 -0.000003918 -0.000000396 6 7 0.000002378 0.000000025 0.000000521 7 7 -0.000000286 -0.000002549 0.000000154 8 7 0.000000023 -0.000000154 0.000005629 9 7 -0.000002838 -0.000002104 -0.000002902 10 6 0.000002708 -0.000001815 -0.000000371 11 6 0.000005097 0.000002833 -0.000000217 12 6 -0.000001417 -0.000000573 0.000001093 13 6 0.000004095 0.000001262 0.000001866 14 6 -0.000000444 0.000000826 -0.000000515 15 6 -0.000003099 0.000001492 -0.000000240 16 6 -0.000002780 0.000001401 -0.000001612 17 6 0.000001778 -0.000000152 0.000001708 18 6 0.000000289 -0.000000556 -0.000002497 19 6 0.000002642 -0.000001987 -0.000002006 20 6 -0.000001908 -0.000000484 0.000001978 21 6 -0.000000252 0.000000954 -0.000002144 22 6 0.000000206 -0.000001930 -0.000000381 23 6 -0.000001387 -0.000002087 -0.000000764 24 6 -0.000000512 -0.000001141 -0.000001656 25 6 0.000000145 -0.000002027 -0.000000883 26 6 -0.000000520 0.000000955 0.000001196 27 6 -0.000000371 0.000000076 0.000000134 28 6 0.000002525 -0.000000308 -0.000001816 29 6 -0.000003144 0.000001376 0.000000204 30 6 0.000000199 0.000001185 0.000000299 31 6 0.000000741 0.000001266 -0.000000974 32 1 0.000001124 -0.000001081 -0.000000423 33 1 0.000001041 0.000000483 0.000000469 34 1 -0.000001013 0.000000046 0.000000731 35 1 -0.000001257 0.000001724 0.000000986 36 1 0.000001615 0.000000624 0.000000315 37 1 0.000000389 -0.000000344 0.000000070 38 1 0.000000247 -0.000001500 0.000000001 39 1 -0.000000015 -0.000002300 -0.000001844 40 1 -0.000000193 -0.000000685 -0.000000908 41 1 -0.000000215 -0.000000019 0.000000607 42 1 -0.000000377 0.000001305 0.000000884 43 1 0.000000303 0.000002113 0.000001499 44 1 0.000001262 0.000000003 0.000001244 45 1 0.000000747 -0.000000740 0.000000021 46 1 -0.000000647 0.000000055 -0.000000405 47 1 -0.000001302 0.000001408 0.000000132 48 1 -0.000001422 0.000000334 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001546 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 0.000003897 RMS 0.000000846 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= -1.63D-09 DEPred=-2.16D-09 R= 7.57D-01 Trust test= 7.57D-01 RLast= 3.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00004 0.00228 0.00307 0.00432 0.00585 Eigenvalues --- 0.00733 0.00912 0.01065 0.01166 0.01426 Eigenvalues --- 0.01653 0.01754 0.01837 0.01865 0.01972 Eigenvalues --- 0.02009 0.02023 0.02077 0.02118 0.02157 Eigenvalues --- 0.02199 0.02213 0.02300 0.02376 0.02384 Eigenvalues --- 0.02447 0.02667 0.02728 0.02798 0.02914 Eigenvalues --- 0.03102 0.03231 0.03691 0.04140 0.04524 Eigenvalues --- 0.04649 0.04840 0.05030 0.05318 0.05403 Eigenvalues --- 0.05609 0.05891 0.06145 0.06808 0.07070 Eigenvalues --- 0.07425 0.07814 0.08417 0.09008 0.10567 Eigenvalues --- 0.11875 0.13219 0.13701 0.13811 0.14255 Eigenvalues --- 0.14517 0.14550 0.14810 0.15213 0.15397 Eigenvalues --- 0.15607 0.15790 0.15816 0.16024 0.16432 Eigenvalues --- 0.16898 0.18301 0.18504 0.18726 0.19937 Eigenvalues --- 0.20464 0.21220 0.21313 0.21618 0.21926 Eigenvalues --- 0.22535 0.22971 0.23199 0.23418 0.23608 Eigenvalues --- 0.24339 0.24805 0.25277 0.25661 0.26800 Eigenvalues --- 0.27448 0.28060 0.28458 0.29857 0.30123 Eigenvalues --- 0.30981 0.32105 0.32926 0.33281 0.33729 Eigenvalues --- 0.33849 0.34208 0.34509 0.34899 0.35011 Eigenvalues --- 0.35322 0.35366 0.35466 0.35548 0.35631 Eigenvalues --- 0.35741 0.35971 0.36221 0.36384 0.36880 Eigenvalues --- 0.37386 0.37545 0.37909 0.39350 0.40160 Eigenvalues --- 0.41499 0.41992 0.43617 0.44116 0.44465 Eigenvalues --- 0.44905 0.45566 0.46766 0.47090 0.47710 Eigenvalues --- 0.48456 0.48699 0.49290 0.50157 0.50804 Eigenvalues --- 0.51467 0.52222 0.52600 0.54018 0.58094 Eigenvalues --- 0.59479 0.65200 1.23683 Eigenvalue 1 is 3.54D-05 Eigenvector: D18 D75 D15 D19 D73 1 0.25583 -0.25313 0.25046 0.23502 -0.23426 D16 D5 D6 D76 D7 1 0.22965 -0.19616 -0.18890 -0.17630 -0.17477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-3.39929003D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08356 0.02521 0.05265 0.01467 0.82392 Iteration 1 RMS(Cart)= 0.00006347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00001 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53956 0.00000 -0.00001 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00001 1.83986 R7 2.55526 0.00000 0.00001 0.00000 0.00001 2.55527 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46149 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60705 0.00000 -0.00001 0.00000 -0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93588 0.00000 -0.00001 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95551 0.00000 0.00001 0.00000 0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 0.00000 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 -0.00001 2.78687 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 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-0.00001 0.00001 -0.00001 3.13656 D105 -0.02332 0.00000 0.00002 0.00000 0.00002 -0.02329 D106 3.10757 0.00000 0.00001 -0.00001 0.00000 3.10757 D107 -3.13279 0.00000 0.00001 0.00001 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 -0.00001 -0.00001 -0.00191 D109 3.13968 0.00000 0.00001 0.00001 0.00001 3.13969 D110 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D111 0.00459 0.00000 0.00001 0.00001 0.00002 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 -0.00001 -0.00001 -3.14071 D114 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13972 0.00000 -0.00001 0.00000 -0.00001 3.13971 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00057 D118 3.14123 0.00000 -0.00002 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 -0.00001 -0.00001 3.13197 D122 0.00090 0.00000 0.00001 0.00001 0.00002 0.00092 D123 -0.00869 0.00000 0.00001 -0.00002 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00001 0.00000 0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.318612D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926239 6.673704 2 9 0 -2.014821 10.809383 2.836365 3 9 0 2.403540 9.481201 -0.007325 4 8 0 1.073330 8.394746 4.462049 5 7 0 1.118725 11.163836 5.087782 6 7 0 2.143208 10.900710 5.930167 7 7 0 2.713909 12.533197 4.472605 8 7 0 -0.509831 7.358297 6.485085 9 7 0 3.787369 4.284588 11.983387 10 6 0 3.070901 11.746388 5.522183 11 6 0 1.479656 12.132267 4.227347 12 6 0 -0.105601 10.394866 5.142188 13 6 0 -0.065295 9.168640 4.189076 14 6 0 -1.364271 8.316384 4.369069 15 6 0 -1.369620 7.100439 3.431425 16 6 0 -1.497269 7.857349 5.797634 17 6 0 -2.208340 7.236664 8.038643 18 6 0 -0.889740 7.008731 7.764432 19 6 0 2.997190 4.747573 11.271973 20 6 0 0.110864 6.432152 8.681622 21 6 0 -0.107485 6.402849 10.064229 22 6 0 0.833213 5.848401 10.917193 23 6 0 2.017877 5.319962 10.391896 24 6 0 2.251864 5.352263 9.013044 25 6 0 1.301881 5.905523 8.168714 26 6 0 0.057825 9.654010 2.747334 27 6 0 1.183248 9.330991 1.991447 28 6 0 1.306129 9.807510 0.696384 29 6 0 0.343038 10.607152 0.103589 30 6 0 -0.785380 10.935836 0.846443 31 6 0 -0.906447 10.458290 2.140032 32 1 0 4.037410 11.802028 6.002515 33 1 0 0.820475 12.508921 3.458504 34 1 0 0.916321 7.957437 5.317639 35 1 0 -2.220431 8.952043 4.132475 36 1 0 -2.756587 7.023110 8.943989 37 1 0 -1.010539 6.831328 10.484952 38 1 0 0.658916 5.831082 11.986843 39 1 0 3.171083 4.943661 8.609182 40 1 0 1.477194 5.927284 7.099642 41 1 0 1.959006 8.713452 2.423618 42 1 0 0.474334 10.962689 -0.911102 43 1 0 -1.570775 11.558130 0.434484 44 1 0 -0.944922 11.045766 4.894989 45 1 0 -0.214868 10.059250 6.173880 46 1 0 -0.487698 6.482561 3.612503 47 1 0 -2.263825 6.495526 3.598464 48 1 0 -1.362033 7.422304 2.387667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898238 0.000000 3 F 8.727364 5.419645 0.000000 4 O 4.651726 4.243818 4.788022 0.000000 5 N 5.467722 3.874742 5.517439 2.839271 0.000000 6 N 5.980938 5.183547 6.110367 3.095135 1.352189 7 N 7.656849 5.292419 5.429621 4.451785 2.190481 8 N 2.553380 5.242914 7.426024 2.770071 4.368841 9 N 9.349622 12.645408 13.141421 8.990546 10.099261 10 C 7.258058 5.827192 6.012645 4.043226 2.083042 11 C 6.608468 3.987007 5.080764 3.766862 1.344797 12 C 4.095299 3.022212 5.800695 2.419286 1.446806 13 C 4.035228 2.884877 4.878794 1.403529 2.488047 14 C 2.848394 2.997906 5.891183 2.440632 3.845751 15 C 3.718431 3.811384 5.632919 2.950495 5.044460 16 C 1.733994 4.213250 7.179886 2.946280 4.275532 17 C 1.718383 6.313910 9.541750 4.990244 5.932927 18 C 2.539958 6.324287 8.795397 4.084166 5.335099 19 C 8.192648 11.533658 12.246723 7.961041 9.107210 20 C 3.986523 7.605637 9.489514 4.752148 6.026633 21 C 4.705032 8.677412 10.826713 6.061881 6.995400 22 C 6.079273 9.900627 11.619306 6.943372 7.894137 23 C 6.761465 10.172632 11.207518 6.746077 7.943108 24 C 6.292609 9.280955 9.921603 5.599750 7.103947 25 C 4.975595 7.967578 8.991482 4.470775 6.097175 26 C 5.263417 2.374590 3.622207 2.357381 2.980399 27 C 6.428865 3.623144 2.346650 2.644336 3.598718 28 C 7.598831 4.075780 1.343873 4.028689 4.599905 29 C 7.840713 3.615033 2.350688 4.942088 5.074817 30 C 6.919841 2.342500 3.607505 4.794220 4.654735 31 C 5.596014 1.355227 4.064709 3.683679 3.645319 32 H 8.055192 6.902126 6.646349 4.771623 3.124540 33 H 6.773045 3.363687 4.866739 4.242343 2.133718 34 H 4.137096 4.783503 5.734886 0.973614 3.220993 35 H 2.847030 2.274178 6.228889 3.356793 4.117597 36 H 2.454649 7.224206 10.620507 6.052887 6.858133 37 H 4.432944 8.679538 11.347495 6.562175 7.241121 38 H 6.778568 10.754701 12.658087 7.960316 8.731937 39 H 7.115234 9.727574 9.768449 5.788719 7.436599 40 H 4.914443 7.362376 7.999839 3.634332 5.621170 41 H 6.572388 4.511606 2.587766 2.245261 3.715942 42 H 8.874987 4.501434 2.594889 5.985305 6.036746 43 H 7.357896 2.554767 4.505996 5.763642 5.389068 44 H 4.133543 2.332057 6.139442 3.359864 2.075993 45 H 3.537305 3.865428 6.737767 2.713004 2.044062 46 H 4.210361 4.653588 5.518538 2.610553 5.164434 47 H 3.469064 4.387728 6.610618 3.935659 5.954227 48 H 4.613150 3.478472 4.914732 3.343606 5.238688 6 7 8 9 10 6 N 0.000000 7 N 2.261681 0.000000 8 N 4.460408 6.420449 0.000000 9 N 9.116896 11.207306 7.625283 0.000000 10 C 1.319938 1.359458 5.744925 9.896410 0.000000 11 C 2.203777 1.320711 5.643246 11.272434 2.087478 12 C 2.435966 3.601450 3.344775 9.964572 3.472920 13 C 3.302869 4.373169 2.957467 9.972375 4.272900 14 C 4.627977 5.867179 2.474979 10.038556 5.724102 15 C 5.746802 6.875618 3.182855 10.375914 6.758279 16 C 4.746861 6.430652 1.302565 8.885694 6.005721 17 C 6.066867 8.062160 2.305054 7.760430 7.385159 18 C 5.264105 7.371712 1.379586 6.862644 6.569608 19 C 8.193001 10.340581 6.483007 1.159675 9.058087 20 C 5.627516 7.855853 2.463287 5.387984 6.854559 21 C 6.510518 8.764000 3.726263 4.831158 7.699723 22 C 7.218888 9.473977 4.871051 3.508463 8.300580 23 C 7.146152 9.356989 5.080088 2.595369 8.131539 24 C 6.348323 8.508519 4.247553 3.510077 7.330878 25 C 5.538124 7.718880 2.868355 4.832888 6.652012 26 C 4.004186 4.280310 4.423044 11.315691 4.599615 27 C 4.347304 4.330495 5.191417 11.492888 4.675839 28 C 5.411864 4.865291 6.542584 12.808421 5.491995 29 C 6.105391 5.330945 7.211514 13.891286 6.172540 30 C 5.867036 5.286363 6.683486 13.754295 6.114772 31 C 4.884798 4.780493 5.352265 12.531486 5.377494 32 H 2.098955 2.151020 6.376286 9.609644 1.080720 33 H 3.231885 2.148041 6.120362 12.211295 3.147164 34 H 3.247044 4.988285 1.937990 8.134183 4.363508 35 H 5.105913 6.106396 3.316769 10.932320 6.143114 36 H 6.937355 8.959948 3.347608 7.717564 8.244861 37 H 6.874013 9.084665 4.065384 5.634812 8.089811 38 H 8.036640 10.276436 5.828182 3.489824 9.088474 39 H 6.612116 8.655711 4.887881 3.492770 7.471057 40 H 5.152301 7.215876 2.524627 5.646798 6.236204 41 H 4.136897 4.399850 4.942379 10.693312 4.476172 42 H 7.042154 6.038749 8.286362 14.894330 6.981654 43 H 6.665463 5.967888 7.441369 14.662580 6.889504 44 H 3.260243 3.972141 4.039200 10.879039 4.124449 45 H 2.515546 4.194340 2.734776 9.116742 3.750656 46 H 5.640325 6.899294 3.003186 9.652926 6.634635 47 H 6.653151 7.873717 3.486179 10.574125 7.728618 48 H 6.077445 6.861596 4.185592 11.333113 6.940735 11 12 13 14 15 11 C 0.000000 12 C 2.523597 0.000000 13 C 3.342368 1.553601 0.000000 14 C 4.761194 2.549911 1.563994 0.000000 15 C 5.837051 3.921442 2.559836 1.535490 0.000000 16 C 5.440847 2.967380 2.521407 1.506386 2.487600 17 C 7.217633 4.773385 4.810856 3.917144 4.684919 18 C 6.661504 4.353958 4.257709 3.669281 4.360463 19 C 10.318109 8.893452 8.893373 8.911164 9.277888 20 C 7.362437 5.317664 5.263304 4.931984 5.495727 21 C 8.331534 6.337404 6.493751 6.138076 6.787761 22 C 9.201028 7.409615 7.556379 7.334698 7.902961 23 C 9.203198 7.604160 7.591239 7.529404 7.943135 24 C 8.334726 6.780045 6.573023 6.590065 6.879370 25 C 7.371453 5.594199 5.324906 5.230480 5.568361 26 C 3.217732 2.512151 1.526226 2.538036 3.004382 27 C 3.596422 3.566529 2.532744 3.629376 3.683210 28 C 4.231112 4.701399 3.806292 4.779447 4.687037 29 C 4.541283 5.062986 4.350547 5.133892 5.128813 30 C 4.241739 4.382713 3.848987 4.427814 4.661946 31 C 3.585049 3.107784 2.563068 3.125055 3.627312 32 H 3.130876 4.459239 5.201488 6.632950 7.612583 33 H 1.080512 2.856858 3.532109 4.814520 5.835146 34 H 4.351470 2.648805 1.924639 2.495942 3.085089 35 H 4.879905 2.752048 2.166733 1.092268 2.154945 36 H 8.142233 5.731505 5.869885 4.953887 5.684894 37 H 8.570802 6.485587 6.781929 6.303534 7.067786 38 H 10.029374 8.262077 8.512869 8.264411 8.883772 39 H 8.587052 7.243779 6.918231 7.065639 7.216567 40 H 6.837536 5.127977 4.621369 4.608443 4.789202 41 H 3.895063 3.805310 2.724304 3.871255 3.833697 42 H 5.364908 6.107460 5.433381 6.185758 6.097105 43 H 4.901078 5.065806 4.698201 5.102207 5.375233 44 H 2.739491 1.090522 2.189899 2.811044 4.229420 45 H 3.310257 1.090397 2.180597 2.759720 4.196317 46 H 6.013958 4.218064 2.779547 2.168797 1.091947 47 H 6.795733 4.716552 3.511110 2.172223 1.092439 48 H 5.800291 4.242892 2.824234 2.173785 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431664 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735584 6.614192 5.702973 0.000000 20 C 3.596480 2.537591 1.474751 4.228310 0.000000 21 C 4.717086 3.035101 2.503614 3.719892 1.400049 22 C 5.973014 4.411844 3.775558 2.453668 2.420812 23 C 6.316790 5.203120 4.267288 1.435694 2.792616 24 C 5.538079 4.939012 3.764651 2.454368 2.420720 25 C 4.155344 3.756395 2.486707 3.720906 1.399619 26 C 3.866607 6.243158 5.750362 10.265596 6.752701 27 C 4.883017 7.242766 6.558775 10.508390 7.369649 28 C 6.138805 8.536364 7.912794 11.845072 8.751328 29 C 6.585613 8.990817 8.553180 12.888444 9.542913 30 C 5.873514 8.211969 7.955603 12.700162 9.081655 31 C 4.526811 6.845978 6.598000 11.456135 7.748362 32 H 6.799644 7.999861 7.096257 8.866487 7.171538 33 H 5.699175 7.612364 7.191518 11.226170 8.044354 34 H 2.462891 4.205578 3.185702 7.077241 3.780429 35 H 2.119924 4.266243 4.328778 9.791506 5.699082 36 H 3.490184 1.079737 2.208321 6.610865 2.939446 37 H 4.822922 2.753807 2.728973 4.585121 2.160760 38 H 6.860117 5.077903 4.649080 2.674427 3.403840 39 H 6.179635 5.875506 4.633400 2.675658 3.403791 40 H 3.777275 4.022357 2.685861 4.594612 2.150445 41 H 4.905378 7.146760 6.288539 9.751893 6.912494 42 H 7.650980 10.058724 9.631166 13.907544 10.615000 43 H 6.516484 8.769538 8.653842 13.590480 9.854890 44 H 3.359444 5.097847 4.953222 9.791497 6.061247 45 H 2.575750 3.926610 3.505849 8.032545 4.421619 46 H 2.772016 4.808326 4.204403 8.591979 5.104585 47 H 2.697872 4.501950 4.416647 9.466591 5.610852 48 H 3.440266 5.717012 5.413290 10.251239 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399505 0.000000 24 C 2.788414 2.425800 1.398938 0.000000 25 C 2.413840 2.788736 2.407918 1.386167 0.000000 26 C 8.008392 9.046021 9.003617 7.910623 6.707473 27 C 8.683883 9.587486 9.346256 8.140948 7.064455 28 C 10.067102 10.971013 10.707363 9.482113 8.429783 29 C 10.820974 11.824551 11.687974 10.518358 9.384611 30 C 10.294420 11.398326 11.424183 10.348648 9.125588 31 C 8.937441 10.065587 10.151224 9.126047 7.870794 32 H 7.926464 8.358626 8.084700 7.338320 6.851592 33 H 9.043275 9.999736 10.059166 9.171670 8.125434 34 H 5.098534 5.984142 5.823898 4.714513 3.533785 35 H 6.793279 8.061622 8.386634 7.535237 6.162727 36 H 2.942346 4.261472 5.271874 5.280254 4.280329 37 H 1.084485 2.133636 3.385881 3.872651 3.401376 38 H 2.147262 1.083896 2.156821 3.407379 3.872603 39 H 3.872390 3.407507 2.156283 1.083985 2.147815 40 H 3.395018 3.872290 3.391182 2.142865 1.083570 41 H 8.245497 9.034199 8.660987 7.402965 6.428251 42 H 11.899099 12.891598 12.727162 11.537988 10.426064 43 H 11.020441 12.176508 12.285895 11.256866 10.001121 44 H 6.998502 8.151154 8.472249 7.719702 6.495190 45 H 5.340002 6.428743 6.725895 6.025060 4.851117 46 H 6.463411 7.450199 7.320500 6.160245 4.928958 47 H 6.816488 7.973343 8.115765 7.142560 5.826624 48 H 7.844921 8.947016 8.939313 7.825659 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824749 2.428693 1.385055 0.000000 30 C 2.442838 2.786047 2.381187 1.390393 0.000000 31 C 1.394813 2.379014 2.720869 2.393840 1.384225 32 H 5.572009 5.508260 6.292299 7.062113 7.112993 33 H 3.039393 3.518962 3.893943 3.885888 3.446191 34 H 3.197162 3.608525 4.993067 5.876730 5.635444 35 H 2.757141 4.038890 4.997517 5.053976 4.097903 36 H 7.296650 8.317840 9.606328 10.030240 9.206809 37 H 8.305400 9.121439 10.490028 11.129318 10.478480 38 H 10.017217 10.603406 11.987716 12.811024 12.339085 39 H 8.138859 8.185020 9.473513 10.602739 10.574491 40 H 5.903023 6.145346 7.489134 8.493069 8.325102 41 H 2.145677 1.081631 2.146287 3.402938 3.867573 42 H 3.907719 3.404378 2.147168 1.083163 2.162537 43 H 3.409880 3.868969 3.377845 2.162529 1.083423 44 H 2.748620 3.987495 4.922276 4.980837 4.053179 45 H 3.461185 4.469657 5.690323 6.120449 5.429132 46 H 3.332297 3.678782 4.772510 5.478581 5.250843 47 H 4.011297 4.743909 5.668851 5.992942 5.429159 48 H 2.669433 3.206015 3.958375 4.274054 3.879795 31 32 33 34 35 31 C 0.000000 32 H 6.416084 0.000000 33 H 2.987594 4.161773 0.000000 34 H 4.435530 4.999114 4.917476 0.000000 35 H 2.822262 7.126012 4.727867 3.497580 0.000000 36 H 7.843297 8.811852 8.542836 5.245344 5.211422 37 H 9.099636 8.383430 9.217301 5.628680 6.805530 38 H 10.991865 9.103769 10.832922 7.004708 8.928726 39 H 9.428005 7.387993 9.449232 5.000105 8.073194 40 H 7.128077 6.501616 7.550304 2.758919 5.623671 41 H 3.366853 5.164066 4.095464 3.167666 4.521594 42 H 3.386797 7.822921 4.648021 6.929942 6.061528 43 H 2.135386 7.906592 3.970740 6.557121 4.570435 44 H 2.817161 5.159669 2.705723 3.630514 2.567495 45 H 4.112110 4.598751 3.800801 2.535815 3.068474 46 H 4.260275 7.381429 6.168634 2.655940 3.061222 47 H 4.435425 8.581607 6.759690 3.899496 2.514264 48 H 3.079950 7.836013 5.637704 3.749933 2.474127 36 37 38 39 40 36 H 0.000000 37 H 2.336671 0.000000 38 H 4.727108 2.458302 0.000000 39 H 6.290745 4.956588 4.301987 0.000000 40 H 4.746299 4.297259 4.956165 2.472951 0.000000 41 H 8.222488 8.794640 10.072416 7.344498 5.464437 42 H 11.094231 12.212413 13.882523 11.581751 9.514885 43 H 9.715155 11.120631 13.085396 11.535254 9.242341 44 H 5.988180 7.000963 8.947604 8.244538 6.076676 45 H 4.832389 5.444071 7.240956 6.600349 4.559961 46 H 5.819347 6.901127 8.477542 6.381355 4.040949 47 H 5.394052 7.007653 8.907794 7.553396 5.155227 48 H 6.714872 8.126428 9.937827 8.087030 5.700789 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950575 2.519449 0.000000 44 H 4.469917 5.977615 4.533245 0.000000 45 H 4.538873 7.175526 6.084882 1.772500 0.000000 46 H 3.518051 6.438948 6.085578 4.762002 4.407697 47 H 4.912408 6.912976 6.010079 4.911737 4.850889 48 H 3.563377 5.175756 4.578597 4.426074 4.754460 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321920 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5409119273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4984582877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000116 0.000001 0.000020 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1618 1401. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000002070 0.000003191 -0.000000733 2 9 -0.000000056 0.000001064 0.000000361 3 9 -0.000001520 0.000000646 -0.000000393 4 8 -0.000001641 -0.000001439 0.000001309 5 7 -0.000001299 -0.000001365 -0.000001136 6 7 -0.000000200 0.000002705 -0.000000745 7 7 0.000002304 -0.000000024 0.000002603 8 7 -0.000002950 0.000000064 0.000000960 9 7 -0.000001397 -0.000002966 -0.000003370 10 6 0.000002585 -0.000003340 -0.000002222 11 6 0.000003225 -0.000002152 0.000003576 12 6 0.000003072 -0.000003853 0.000002844 13 6 -0.000000060 0.000004056 -0.000001980 14 6 -0.000002622 -0.000001431 0.000001821 15 6 0.000000993 0.000003599 0.000000637 16 6 0.000000912 0.000000061 -0.000001385 17 6 -0.000001446 -0.000000890 0.000001425 18 6 0.000001995 0.000001869 -0.000001605 19 6 0.000003644 -0.000003007 0.000002746 20 6 -0.000000310 -0.000002065 0.000001004 21 6 0.000001107 0.000000309 0.000000474 22 6 0.000001084 -0.000001696 -0.000002312 23 6 -0.000002939 -0.000000799 -0.000003387 24 6 -0.000000633 -0.000001206 0.000000153 25 6 -0.000001408 -0.000001391 -0.000000985 26 6 -0.000000056 -0.000000675 0.000001785 27 6 -0.000000170 0.000000017 -0.000000273 28 6 -0.000000213 -0.000000611 0.000000191 29 6 -0.000000223 0.000000872 -0.000000555 30 6 -0.000000561 0.000001086 0.000000476 31 6 -0.000000411 0.000002604 0.000002337 32 1 0.000001170 -0.000001486 -0.000001161 33 1 0.000000130 0.000000560 -0.000000586 34 1 0.000000590 0.000000897 -0.000001457 35 1 -0.000000665 0.000002381 0.000000804 36 1 0.000000694 0.000000064 0.000000891 37 1 -0.000000130 -0.000000283 -0.000000129 38 1 0.000000697 -0.000001592 -0.000000297 39 1 -0.000000695 -0.000002196 -0.000001362 40 1 -0.000000935 -0.000000209 -0.000001434 41 1 -0.000000413 -0.000000086 -0.000000393 42 1 -0.000000755 0.000001334 0.000000617 43 1 0.000000278 0.000002052 0.000000970 44 1 0.000001331 0.000002552 -0.000000833 45 1 0.000001110 0.000000239 0.000000624 46 1 -0.000001799 0.000000455 -0.000000240 47 1 -0.000002243 0.000001057 0.000000514 48 1 -0.000001242 0.000001029 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004056 RMS 0.000001635 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 0.000003674 RMS 0.000000662 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 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 8.41D-11 DEPred=-5.32D-10 R=-1.58D-01 Trust test=-1.58D-01 RLast= 3.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00019 0.00202 0.00260 0.00521 0.00600 Eigenvalues --- 0.00751 0.00824 0.01134 0.01294 0.01466 Eigenvalues --- 0.01725 0.01754 0.01837 0.01929 0.01981 Eigenvalues --- 0.01998 0.02063 0.02098 0.02117 0.02123 Eigenvalues --- 0.02178 0.02209 0.02282 0.02351 0.02378 Eigenvalues --- 0.02465 0.02604 0.02673 0.02788 0.02985 Eigenvalues --- 0.03134 0.03359 0.04055 0.04376 0.04677 Eigenvalues --- 0.04860 0.04901 0.05272 0.05327 0.05390 Eigenvalues --- 0.05565 0.05744 0.05989 0.06770 0.07176 Eigenvalues --- 0.07265 0.07907 0.08428 0.09084 0.10648 Eigenvalues --- 0.11988 0.13038 0.13657 0.14073 0.14250 Eigenvalues --- 0.14500 0.14637 0.14851 0.15375 0.15504 Eigenvalues --- 0.15591 0.15814 0.15821 0.16035 0.16350 Eigenvalues --- 0.16948 0.18186 0.18632 0.18880 0.19126 Eigenvalues --- 0.20388 0.20833 0.21365 0.21589 0.21938 Eigenvalues --- 0.22506 0.23009 0.23195 0.23371 0.23747 Eigenvalues --- 0.24480 0.24786 0.25156 0.25583 0.27090 Eigenvalues --- 0.27449 0.27880 0.28745 0.29754 0.30140 Eigenvalues --- 0.30977 0.32118 0.33120 0.33476 0.33732 Eigenvalues --- 0.34022 0.34270 0.34610 0.34885 0.35038 Eigenvalues --- 0.35276 0.35372 0.35544 0.35609 0.35740 Eigenvalues --- 0.35799 0.36015 0.36274 0.36616 0.36877 Eigenvalues --- 0.37335 0.37566 0.37729 0.39023 0.39470 Eigenvalues --- 0.40499 0.41943 0.43600 0.44059 0.44493 Eigenvalues --- 0.45074 0.45547 0.46579 0.47045 0.47568 Eigenvalues --- 0.48339 0.48946 0.49125 0.50341 0.51046 Eigenvalues --- 0.51245 0.52255 0.52770 0.54097 0.58078 Eigenvalues --- 0.59485 0.64456 1.21792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-2.47105675D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.26823 0.29410 0.25807 0.08633 0.09328 Iteration 1 RMS(Cart)= 0.00031875 RMS(Int)= 0.00000004 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 3.27677 0.00000 -0.00001 0.00002 0.00001 3.27678 R2 3.24727 0.00000 0.00000 0.00001 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00003 0.00003 2.56103 R4 2.53955 0.00000 0.00000 -0.00003 -0.00003 2.53952 R5 2.65228 0.00000 0.00000 -0.00002 -0.00002 2.65226 R6 1.83986 0.00000 0.00000 0.00001 0.00000 1.83987 R7 2.55527 0.00000 -0.00001 0.00001 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00002 0.00002 2.54132 R9 2.73407 0.00000 0.00000 -0.00002 -0.00002 2.73405 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 -0.00001 -0.00001 -0.00002 2.56899 R12 2.49578 0.00000 0.00000 -0.00002 -0.00002 2.49576 R13 2.46149 0.00000 0.00000 -0.00002 -0.00001 2.46148 R14 2.60704 0.00000 0.00000 -0.00002 -0.00002 2.60702 R15 2.19147 0.00000 0.00000 -0.00002 -0.00002 2.19144 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04225 R17 2.04187 0.00000 0.00000 0.00001 0.00001 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00001 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00001 0.00001 2.06056 R21 2.95552 0.00000 -0.00001 0.00003 0.00002 2.95554 R22 2.88415 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90166 0.00000 -0.00001 -0.00001 -0.00002 2.90164 R24 2.84666 0.00000 0.00000 0.00001 0.00001 2.84667 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06409 R26 2.06348 0.00000 0.00000 -0.00001 -0.00001 2.06347 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00001 0.00001 2.04042 R31 2.78687 0.00000 0.00001 -0.00002 -0.00001 2.78686 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 -0.00001 0.00002 0.00001 2.64491 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00001 0.00001 2.04939 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00002 0.00001 2.64362 R40 2.61948 0.00000 0.00000 -0.00003 -0.00002 2.61945 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 -0.00001 -0.00001 2.63581 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62746 0.00000 0.00000 -0.00002 -0.00002 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00001 0.00000 0.00001 1.56299 A2 1.86267 0.00000 0.00001 -0.00007 -0.00006 1.86261 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00002 0.00002 2.11099 A5 2.25742 0.00000 0.00000 -0.00001 -0.00001 2.25741 A6 1.78776 0.00000 0.00000 -0.00001 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00002 0.00001 1.78554 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 0.00000 0.00001 0.00001 2.15101 A12 1.92903 0.00000 0.00000 -0.00001 -0.00001 1.92902 A13 2.14428 0.00000 -0.00001 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00001 0.00001 0.00001 2.20987 A15 1.95463 0.00000 0.00000 -0.00002 -0.00002 1.95460 A16 1.90238 0.00000 -0.00002 0.00003 0.00002 1.90240 A17 1.85873 0.00000 0.00000 0.00002 0.00002 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91784 0.00000 0.00000 -0.00004 -0.00004 1.91781 A20 1.89765 0.00000 0.00001 0.00002 0.00003 1.89768 A21 1.91445 0.00000 0.00001 -0.00001 -0.00001 1.91445 A22 1.92937 0.00000 -0.00001 -0.00001 -0.00001 1.92936 A23 1.86882 0.00000 0.00000 -0.00002 -0.00002 1.86881 A24 1.91553 0.00000 0.00000 0.00003 0.00003 1.91556 A25 1.90775 0.00000 0.00000 0.00002 0.00002 1.90777 A26 1.92731 0.00000 0.00000 -0.00001 -0.00001 1.92730 A27 1.94350 0.00000 0.00000 -0.00001 -0.00001 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 -0.00001 0.00000 -0.00001 1.88489 A30 1.91504 0.00000 0.00000 0.00003 0.00002 1.91506 A31 1.90271 0.00000 0.00001 -0.00002 -0.00001 1.90269 A32 1.88973 0.00000 0.00001 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 -0.00002 -0.00001 1.92197 A34 1.92620 0.00000 0.00000 -0.00001 -0.00001 1.92619 A35 1.92852 0.00000 0.00000 0.00002 0.00002 1.92854 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89122 0.00000 0.00000 0.00001 0.00001 1.89123 A39 1.98459 0.00000 0.00000 0.00000 -0.00001 1.98459 A40 2.14496 0.00000 0.00000 0.00000 -0.00001 2.14496 A41 2.15355 0.00000 0.00001 0.00001 0.00001 2.15356 A42 1.92601 0.00000 -0.00001 -0.00002 -0.00002 1.92598 A43 2.11041 0.00000 0.00001 0.00002 0.00002 2.11043 A44 2.24654 0.00000 0.00000 0.00000 0.00000 2.24654 A45 1.99293 0.00000 0.00000 0.00002 0.00002 1.99296 A46 2.08170 0.00000 0.00000 0.00001 0.00001 2.08170 A47 2.20850 0.00000 0.00000 -0.00003 -0.00003 2.20847 A48 2.11361 0.00000 0.00000 0.00000 0.00001 2.11362 A49 2.09043 0.00000 0.00000 -0.00002 -0.00002 2.09041 A50 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 A51 2.10647 0.00000 0.00000 -0.00001 -0.00001 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00001 0.00001 0.00001 2.07673 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00001 0.00000 2.09497 A57 2.09192 0.00000 0.00000 0.00002 0.00002 2.09195 A58 2.09360 0.00000 0.00000 -0.00003 -0.00003 2.09357 A59 2.09766 0.00000 0.00000 0.00001 0.00001 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 -0.00001 -0.00001 2.10615 A64 2.08482 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00001 2.09221 A66 2.09877 0.00000 0.00000 0.00002 0.00002 2.09880 A67 2.13994 0.00000 0.00000 -0.00003 -0.00002 2.13991 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 -0.00001 0.00000 2.09313 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00001 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00001 0.00001 2.06965 A73 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A74 2.13766 0.00000 0.00000 0.00000 -0.00001 2.13765 A75 2.06252 0.00000 0.00000 0.00001 0.00001 2.06253 A76 2.10152 0.00000 0.00000 -0.00002 -0.00002 2.10150 A77 2.11915 0.00000 0.00000 0.00001 0.00000 2.11916 A78 2.08142 0.00000 0.00000 -0.00001 -0.00001 2.08141 A79 2.11877 0.00000 0.00000 0.00001 0.00001 2.11878 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 -0.00001 0.00000 2.08411 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00001 0.00000 2.14761 A84 3.14091 0.00000 0.00001 0.00002 0.00003 3.14094 A85 3.14256 0.00000 0.00000 0.00009 0.00009 3.14265 D1 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 D2 3.12811 0.00000 -0.00002 0.00008 0.00006 3.12817 D3 0.00817 0.00000 0.00002 0.00006 0.00007 0.00824 D4 -3.11232 0.00000 0.00001 0.00007 0.00008 -3.11224 D5 1.24835 0.00000 -0.00003 0.00024 0.00021 1.24856 D6 -0.86629 0.00000 -0.00002 0.00022 0.00019 -0.86610 D7 -2.96650 0.00000 -0.00002 0.00025 0.00023 -2.96627 D8 0.00557 0.00000 -0.00001 -0.00006 -0.00007 0.00550 D9 3.08554 0.00000 0.00000 0.00004 0.00004 3.08558 D10 -0.00684 0.00000 0.00001 0.00000 0.00000 -0.00684 D11 3.14110 0.00000 -0.00001 0.00000 -0.00001 3.14109 D12 -3.08009 0.00000 -0.00001 -0.00011 -0.00012 -3.08021 D13 0.06785 0.00000 -0.00003 -0.00011 -0.00014 0.06771 D14 -1.59137 0.00000 0.00004 -0.00005 -0.00001 -1.59137 D15 2.54994 0.00000 0.00005 -0.00005 0.00000 2.54994 D16 0.50554 0.00000 0.00004 -0.00010 -0.00005 0.50548 D17 1.47514 0.00000 0.00006 0.00007 0.00013 1.47528 D18 -0.66673 0.00000 0.00007 0.00007 0.00014 -0.66660 D19 -2.71114 0.00000 0.00006 0.00002 0.00009 -2.71106 D20 -0.00271 0.00000 0.00002 0.00010 0.00012 -0.00259 D21 3.13201 0.00000 0.00000 0.00002 0.00002 3.13203 D22 -0.00120 0.00000 -0.00001 -0.00011 -0.00012 -0.00132 D23 -3.13579 0.00000 0.00000 -0.00002 -0.00002 -3.13581 D24 0.00476 0.00000 0.00000 0.00006 0.00007 0.00482 D25 3.13971 0.00000 0.00002 0.00005 0.00008 3.13979 D26 -0.00820 0.00000 0.00000 0.00001 0.00002 -0.00818 D27 -3.13623 0.00000 0.00001 -0.00010 -0.00009 -3.13632 D28 0.01490 0.00000 0.00001 0.00003 0.00004 0.01494 D29 -3.13696 0.00000 0.00000 0.00002 0.00002 -3.13694 D30 0.94367 0.00000 -0.00001 0.00021 0.00020 0.94387 D31 3.06663 0.00000 -0.00001 0.00021 0.00020 3.06683 D32 -1.10041 0.00000 -0.00001 0.00022 0.00021 -1.10020 D33 3.06950 0.00000 -0.00002 0.00023 0.00021 3.06971 D34 -1.09072 0.00000 -0.00003 0.00023 0.00020 -1.09052 D35 1.02542 0.00000 -0.00003 0.00025 0.00022 1.02564 D36 -1.11839 0.00000 -0.00001 0.00023 0.00022 -1.11817 D37 1.00458 0.00000 -0.00001 0.00023 0.00021 1.00479 D38 3.12072 0.00000 -0.00001 0.00024 0.00023 3.12095 D39 -1.03818 0.00000 0.00000 0.00001 0.00001 -1.03818 D40 1.09355 0.00000 -0.00001 0.00004 0.00003 1.09358 D41 -3.12668 0.00000 -0.00001 0.00004 0.00003 -3.12665 D42 3.13100 0.00000 -0.00001 0.00001 0.00001 3.13100 D43 -1.02045 0.00000 -0.00001 0.00004 0.00003 -1.02042 D44 1.04250 0.00000 -0.00001 0.00004 0.00003 1.04254 D45 1.02667 0.00000 -0.00001 -0.00002 -0.00003 1.02664 D46 -3.12478 0.00000 -0.00002 0.00001 -0.00001 -3.12479 D47 -1.06183 0.00000 -0.00001 0.00001 0.00000 -1.06183 D48 -0.03071 0.00000 -0.00002 0.00004 0.00001 -0.03070 D49 -3.13922 0.00000 -0.00003 -0.00003 -0.00006 -3.13928 D50 2.04197 0.00000 -0.00001 0.00002 0.00001 2.04198 D51 -1.06654 0.00000 -0.00002 -0.00005 -0.00007 -1.06660 D52 -2.13224 0.00000 -0.00001 0.00006 0.00005 -2.13219 D53 1.04244 0.00000 -0.00002 -0.00001 -0.00003 1.04242 D54 1.00522 0.00000 0.00004 -0.00009 -0.00005 1.00518 D55 3.10223 0.00000 0.00004 -0.00010 -0.00007 3.10216 D56 -1.08955 0.00000 0.00003 -0.00009 -0.00005 -1.08960 D57 -1.13329 0.00000 0.00004 -0.00010 -0.00006 -1.13335 D58 0.96371 0.00000 0.00004 -0.00012 -0.00008 0.96364 D59 3.05513 0.00000 0.00004 -0.00010 -0.00007 3.05506 D60 3.08312 0.00000 0.00003 -0.00011 -0.00007 3.08305 D61 -1.10306 0.00000 0.00003 -0.00012 -0.00009 -1.10315 D62 0.98835 0.00000 0.00003 -0.00011 -0.00008 0.98827 D63 2.36831 0.00000 0.00002 -0.00016 -0.00014 2.36817 D64 -0.78807 0.00000 0.00001 -0.00003 -0.00002 -0.78809 D65 -1.76648 0.00000 0.00001 -0.00015 -0.00014 -1.76662 D66 1.36033 0.00000 0.00000 -0.00002 -0.00002 1.36031 D67 0.30831 0.00000 0.00002 -0.00016 -0.00014 0.30817 D68 -2.84807 0.00000 0.00001 -0.00003 -0.00002 -2.84809 D69 -0.01459 0.00000 -0.00002 -0.00006 -0.00008 -0.01468 D70 3.13815 0.00000 -0.00001 -0.00005 -0.00006 3.13809 D71 3.10380 0.00000 -0.00001 -0.00008 -0.00009 3.10370 D72 -0.02665 0.00000 0.00000 -0.00007 -0.00007 -0.02672 D73 2.83226 0.00000 -0.00006 -0.00035 -0.00040 2.83185 D74 -0.30756 0.00000 -0.00005 -0.00032 -0.00038 -0.30794 D75 -0.32099 0.00000 -0.00006 -0.00037 -0.00043 -0.32142 D76 2.82237 0.00000 -0.00006 -0.00034 -0.00040 2.82197 D77 3.13159 0.00000 0.00000 -0.00001 -0.00001 3.13158 D78 -0.02916 0.00000 0.00001 -0.00004 -0.00003 -0.02920 D79 -0.01176 0.00000 0.00000 -0.00003 -0.00004 -0.01180 D80 3.11067 0.00000 0.00001 -0.00007 -0.00006 3.11061 D81 -3.13522 0.00000 0.00000 0.00002 0.00002 -3.13519 D82 0.00039 0.00000 0.00001 -0.00001 0.00000 0.00039 D83 0.00811 0.00000 0.00001 0.00004 0.00005 0.00816 D84 -3.13946 0.00000 0.00001 0.00001 0.00003 -3.13944 D85 0.00727 0.00000 0.00000 -0.00001 -0.00001 0.00726 D86 3.13905 0.00000 0.00001 -0.00002 -0.00001 3.13904 D87 -3.11541 0.00000 -0.00001 0.00003 0.00002 -3.11540 D88 0.01637 0.00000 0.00000 0.00002 0.00002 0.01638 D89 3.13874 0.00000 0.00001 0.00003 0.00004 3.13878 D90 0.00097 0.00000 0.00000 0.00004 0.00004 0.00101 D91 0.00693 0.00000 0.00000 0.00004 0.00004 0.00697 D92 -3.13084 0.00000 -0.00001 0.00005 0.00004 -3.13080 D93 3.14086 0.00000 -0.00001 -0.00002 -0.00003 3.14083 D94 0.00208 0.00000 -0.00001 -0.00001 -0.00002 0.00207 D95 -0.00456 0.00000 0.00000 -0.00003 -0.00003 -0.00459 D96 3.13985 0.00000 0.00000 -0.00002 -0.00001 3.13984 D97 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 D98 -3.13563 0.00000 -0.00001 0.00002 0.00001 -3.13562 D99 3.13872 0.00000 -0.00001 -0.00002 -0.00003 3.13869 D100 0.00314 0.00000 -0.00001 0.00001 -0.00001 0.00313 D101 -3.10885 0.00000 -0.00001 -0.00005 -0.00006 -3.10891 D102 0.02628 0.00000 -0.00001 -0.00009 -0.00010 0.02618 D103 0.00143 0.00000 -0.00001 0.00002 0.00001 0.00144 D104 3.13656 0.00000 0.00000 -0.00002 -0.00003 3.13653 D105 -0.02329 0.00000 0.00000 0.00008 0.00008 -0.02321 D106 3.10757 0.00000 0.00002 0.00004 0.00006 3.10763 D107 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D108 -0.00191 0.00000 0.00002 -0.00003 -0.00001 -0.00193 D109 3.13969 0.00000 -0.00001 -0.00001 -0.00002 3.13968 D110 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D111 0.00461 0.00000 -0.00001 0.00003 0.00002 0.00463 D112 -3.13509 0.00000 -0.00001 0.00006 0.00005 -3.13504 D113 -3.14071 0.00000 0.00001 -0.00001 0.00000 -3.14071 D114 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D115 -0.00101 0.00000 0.00001 -0.00003 -0.00003 -0.00104 D116 3.13971 0.00000 0.00000 -0.00003 -0.00003 3.13968 D117 0.00057 0.00000 0.00000 0.00002 0.00002 0.00059 D118 3.14121 0.00000 -0.00001 0.00001 0.00000 3.14122 D119 -3.14015 0.00000 0.00000 0.00002 0.00002 -3.14013 D120 0.00050 0.00000 0.00000 0.00001 0.00000 0.00051 D121 3.13197 0.00000 0.00001 -0.00003 -0.00002 3.13195 D122 0.00092 0.00000 -0.00001 0.00001 0.00000 0.00092 D123 -0.00870 0.00000 0.00001 -0.00002 0.00000 -0.00870 D124 -3.13975 0.00000 -0.00001 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001767 0.000006 NO RMS Displacement 0.000319 0.000004 NO Predicted change in Energy=-8.850913D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992032 7.926228 6.673673 2 9 0 -2.014755 10.809345 2.836494 3 9 0 2.403577 9.481303 -0.007298 4 8 0 1.073413 8.394743 4.462082 5 7 0 1.118695 11.163915 5.087730 6 7 0 2.143359 10.900896 5.929931 7 7 0 2.713518 12.533651 4.472465 8 7 0 -0.509807 7.358152 6.485069 9 7 0 3.787180 4.284291 11.983392 10 6 0 3.070855 11.746741 5.521838 11 6 0 1.479314 12.132521 4.227343 12 6 0 -0.105525 10.394809 5.142310 13 6 0 -0.065206 9.168631 4.189135 14 6 0 -1.364173 8.316321 4.369052 15 6 0 -1.369447 7.100442 3.431334 16 6 0 -1.497213 7.857223 5.797598 17 6 0 -2.208338 7.236587 8.038619 18 6 0 -0.889738 7.008647 7.764412 19 6 0 2.997054 4.747407 11.272027 20 6 0 0.110828 6.432080 8.681639 21 6 0 -0.107329 6.403267 10.064286 22 6 0 0.833341 5.848810 10.917273 23 6 0 2.017768 5.319864 10.391952 24 6 0 2.251578 5.351711 9.013052 25 6 0 1.301639 5.904993 8.168705 26 6 0 0.057936 9.654039 2.747413 27 6 0 1.183352 9.331046 1.991505 28 6 0 1.306183 9.807556 0.696433 29 6 0 0.343053 10.607175 0.103667 30 6 0 -0.785361 10.935818 0.846529 31 6 0 -0.906380 10.458273 2.140125 32 1 0 4.037434 11.802483 6.002002 33 1 0 0.819943 12.509127 3.458631 34 1 0 0.916260 7.957265 5.317561 35 1 0 -2.220342 8.951969 4.132445 36 1 0 -2.756605 7.022997 8.943951 37 1 0 -1.010193 6.832159 10.485008 38 1 0 0.659204 5.831873 11.986958 39 1 0 3.170624 4.942726 8.609180 40 1 0 1.476799 5.926403 7.099598 41 1 0 1.959155 8.713561 2.423675 42 1 0 0.474334 10.962722 -0.911022 43 1 0 -1.570783 11.558089 0.434589 44 1 0 -0.944974 11.045610 4.895271 45 1 0 -0.214575 10.059092 6.173997 46 1 0 -0.487481 6.482624 3.612373 47 1 0 -2.263608 6.495458 3.598366 48 1 0 -1.361896 7.422360 2.387590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898099 0.000000 3 F 8.727326 5.419641 0.000000 4 O 4.651718 4.243775 4.788038 0.000000 5 N 5.467715 3.874570 5.517374 2.839331 0.000000 6 N 5.981140 5.183401 6.110127 3.095184 1.352190 7 N 7.656824 5.292087 5.429656 4.452034 2.190477 8 N 2.553374 5.242871 7.426062 2.770123 4.369027 9 N 9.349574 12.645336 13.141535 8.990576 10.099515 10 C 7.258212 5.826938 6.012389 4.043358 2.083043 11 C 6.608356 3.986699 5.080886 3.767074 1.344809 12 C 4.095227 3.022215 5.800738 2.419271 1.446795 13 C 4.035195 2.884844 4.878802 1.403516 2.488022 14 C 2.848399 2.997859 5.891142 2.440621 3.845766 15 C 3.718530 3.811328 5.632797 2.950462 5.044433 16 C 1.733999 4.213195 7.179876 2.946294 4.275640 17 C 1.718388 6.313808 9.541766 4.990274 5.933026 18 C 2.539941 6.324187 8.795421 4.084191 5.335230 19 C 8.192613 11.533583 12.246843 7.961081 9.107433 20 C 3.986495 7.605542 9.489578 4.752187 6.026794 21 C 4.705016 8.677141 10.826623 6.061750 6.995213 22 C 6.079250 9.900381 11.619247 6.943263 7.894006 23 C 6.761422 10.172541 11.207624 6.746113 7.943301 24 C 6.292557 9.281015 9.921863 5.599950 7.104456 25 C 4.975552 7.967661 8.991735 4.471018 6.097716 26 C 5.263378 2.374598 3.622196 2.357353 2.980272 27 C 6.428845 3.623157 2.346644 2.644334 3.598639 28 C 7.598779 4.075792 1.343857 4.028689 4.599821 29 C 7.840615 3.615035 2.350672 4.942071 5.074689 30 C 6.919728 2.342513 3.607487 4.794197 4.654594 31 C 5.595914 1.355241 4.064691 3.683642 3.645166 32 H 8.055426 6.901866 6.645981 4.771736 3.124533 33 H 6.772784 3.363305 4.867061 4.242560 2.133732 34 H 4.136997 4.783399 5.734887 0.973616 3.221243 35 H 2.847014 2.274115 6.228828 3.356782 4.117577 36 H 2.454671 7.224112 10.620527 6.052923 6.858249 37 H 4.432938 8.679108 11.347258 6.561914 7.240640 38 H 6.778557 10.754360 12.657936 7.960127 8.731617 39 H 7.115180 9.727758 9.768866 5.789053 7.437352 40 H 4.914383 7.362617 8.000262 3.634819 5.622044 41 H 6.572414 4.511617 2.587773 2.245281 3.715885 42 H 8.874885 4.501441 2.594859 5.985286 6.036613 43 H 7.357753 2.554776 4.505978 5.763613 5.388913 44 H 4.133244 2.332126 6.139628 3.359856 2.075997 45 H 3.537380 3.865547 6.737727 2.712863 2.044068 46 H 4.210501 4.653501 5.518361 2.610478 5.164394 47 H 3.469181 4.387710 6.610499 3.935606 5.954214 48 H 4.613213 3.478421 4.914623 3.343617 5.238637 6 7 8 9 10 6 N 0.000000 7 N 2.261676 0.000000 8 N 4.460773 6.420761 0.000000 9 N 9.117346 11.207976 7.625240 0.000000 10 C 1.319941 1.359449 5.745316 9.897119 0.000000 11 C 2.203784 1.320700 5.643450 11.272855 2.087474 12 C 2.435970 3.601435 3.344806 9.964537 3.472917 13 C 3.302858 4.373207 2.957501 9.972367 4.272894 14 C 4.628082 5.867207 2.474986 10.038520 5.724174 15 C 5.746846 6.875631 3.182875 10.375896 6.758297 16 C 4.747127 6.430801 1.302558 8.885646 6.005967 17 C 6.067206 8.062320 2.305061 7.760382 7.385496 18 C 5.264466 7.371976 1.379573 6.862615 6.570005 19 C 8.193425 10.341181 6.482980 1.159662 9.058741 20 C 5.627912 7.856227 2.463274 5.387962 6.855051 21 C 6.510541 8.763974 3.726203 4.831173 7.699831 22 C 7.218954 9.474054 4.870995 3.508490 8.300769 23 C 7.146560 9.357516 5.080058 2.595364 8.132143 24 C 6.349079 8.509441 4.247558 3.510040 7.331862 25 C 5.538921 7.719760 2.868386 4.832849 6.652973 26 C 4.004006 4.280196 4.423064 11.315687 4.599404 27 C 4.347096 4.330501 5.191456 11.492932 4.675628 28 C 5.411632 4.865244 6.542607 12.808484 5.491725 29 C 6.105140 5.330741 7.211505 13.891319 6.172203 30 C 5.866822 5.286079 6.683468 13.754296 6.114451 31 C 4.884614 4.780236 5.352247 12.531459 5.377223 32 H 2.098947 2.151011 6.376741 9.610560 1.080713 33 H 3.231897 2.148042 6.120465 12.211633 3.147167 34 H 3.247420 4.988750 1.937957 8.134263 4.363959 35 H 5.105992 6.106310 3.316779 10.932288 6.143121 36 H 6.937727 8.960119 3.347616 7.717502 8.245235 37 H 6.873734 9.084255 4.065288 5.634854 8.089568 38 H 8.036496 10.276265 5.828112 3.489879 9.088426 39 H 6.613126 8.656991 4.887914 3.492705 7.472365 40 H 5.153446 7.217134 2.524709 5.646755 6.237521 41 H 4.136690 4.399964 4.942452 10.693377 4.476011 42 H 7.041882 6.038516 8.286351 14.894371 6.981281 43 H 6.665249 5.967528 7.441334 14.662563 6.889158 44 H 3.260255 3.972101 4.039081 10.878887 4.124446 45 H 2.515562 4.194326 2.734777 9.116548 3.750669 46 H 5.640347 6.899353 3.003236 9.652946 6.634662 47 H 6.653227 7.873728 3.486131 10.574023 7.728661 48 H 6.077434 6.861559 4.185632 11.333132 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342402 1.553603 0.000000 14 C 4.761185 2.549948 1.564006 0.000000 15 C 5.837027 3.921453 2.559827 1.535482 0.000000 16 C 5.440918 2.967413 2.521425 1.506391 2.487619 17 C 7.217671 4.773342 4.810856 3.917163 4.685013 18 C 6.661633 4.353907 4.257698 3.669274 4.360518 19 C 10.318480 8.893401 8.893369 8.911146 9.277908 20 C 7.362645 5.317601 5.263296 4.931977 5.495782 21 C 8.331368 6.337054 6.493566 6.138006 6.787860 22 C 9.200950 7.409303 7.556218 7.334635 7.903046 23 C 9.203512 7.604090 7.591227 7.529383 7.943166 24 C 8.335394 6.780223 6.573168 6.590091 6.879350 25 C 7.372111 5.594429 5.325089 5.230528 5.568347 26 C 3.217667 2.512169 1.526220 2.538030 3.004335 27 C 3.596502 3.566563 2.532757 3.629364 3.683136 28 C 4.231166 4.701448 3.806298 4.779405 4.686912 29 C 4.541197 5.063028 4.350533 5.133823 5.128664 30 C 4.241551 4.382762 3.848973 4.427748 4.661811 31 C 3.584846 3.107814 2.563043 3.125003 3.627213 32 H 3.130866 4.459230 5.201473 6.633039 7.612614 33 H 1.080518 2.856852 3.532144 4.814441 5.835070 34 H 4.351824 2.648846 1.924585 2.495789 3.084875 35 H 4.879792 2.752102 2.166741 1.092272 2.154932 36 H 8.142275 5.731475 5.869893 4.953913 5.684993 37 H 8.570289 6.485007 6.781601 6.303408 7.067910 38 H 10.029076 8.261622 8.512623 8.264322 8.883884 39 H 8.588025 7.244139 6.918501 7.065706 7.216514 40 H 6.838550 5.128487 4.621754 4.608547 4.789117 41 H 3.895222 3.805322 2.724331 3.871279 3.833683 42 H 5.364811 6.107503 5.433366 6.185687 6.096949 43 H 4.900821 5.065850 4.698180 5.102131 5.375094 44 H 2.739466 1.090525 2.189902 2.810988 4.229378 45 H 3.310261 1.090401 2.180575 2.759829 4.196372 46 H 6.013968 4.218031 2.779497 2.168777 1.091943 47 H 6.795701 4.716569 3.511101 2.172207 1.092441 48 H 5.800240 4.242924 2.824258 2.173790 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431679 0.000000 18 C 2.226536 1.365961 0.000000 19 C 7.735552 6.614156 5.702958 0.000000 20 C 3.596459 2.537565 1.474743 4.228302 0.000000 21 C 4.717032 3.035126 2.503611 3.719907 1.400048 22 C 5.972962 4.411846 3.775547 2.453690 2.420803 23 C 6.316753 5.203074 4.267265 1.435702 2.792600 24 C 5.538065 4.938940 3.764626 2.454361 2.420711 25 C 4.155349 3.756329 2.486693 3.720893 1.399626 26 C 3.866609 6.243151 5.750345 10.265598 6.752693 27 C 4.883025 7.242784 6.558788 10.508443 7.369682 28 C 6.138788 8.536360 7.912793 11.845140 8.751356 29 C 6.585565 8.990769 8.553140 12.888478 9.542901 30 C 5.873462 8.211902 7.955543 12.700162 9.081616 31 C 4.526770 6.845917 6.597939 11.456108 7.748312 32 H 6.799940 8.000305 7.096759 8.867336 7.172163 33 H 5.699139 7.612256 7.191525 11.226454 8.044449 34 H 2.462782 4.205550 3.185685 7.077327 3.780467 35 H 2.119934 4.266248 4.328763 9.791486 5.699067 36 H 3.490206 1.079742 2.208327 6.610813 2.939415 37 H 4.822837 2.753894 2.728973 4.585152 2.160761 38 H 6.860054 5.077932 4.649076 2.674460 3.403835 39 H 6.179642 5.875420 4.633379 2.675637 3.403788 40 H 3.777303 4.022260 2.685839 4.594603 2.150451 41 H 4.905421 7.146821 6.288593 9.751972 6.912567 42 H 7.650928 10.058672 9.631124 13.907585 10.614989 43 H 6.516417 8.769443 8.653759 13.590460 9.854827 44 H 3.359312 5.097586 4.952988 9.791321 6.061020 45 H 2.575862 3.926633 3.505778 8.032339 4.421468 46 H 2.772055 4.808478 4.204514 8.592047 5.104702 47 H 2.697849 4.502019 4.416653 9.466537 5.610849 48 H 3.440287 5.717089 5.413346 10.251295 6.539467 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407730 1.399505 0.000000 24 C 2.788423 2.425811 1.398945 0.000000 25 C 2.413855 2.788743 2.407913 1.386155 0.000000 26 C 8.008212 9.045863 9.003610 7.910773 6.707649 27 C 8.683752 9.587378 9.346302 8.141151 7.064676 28 C 10.066969 10.970908 10.707419 9.482325 8.429998 29 C 10.820795 11.824402 11.687991 10.518532 9.384788 30 C 10.294211 11.398145 11.424166 10.348785 9.125735 31 C 8.937218 10.065391 10.151184 9.126160 7.870926 32 H 7.926711 8.358967 8.085485 7.339494 6.852706 33 H 9.043010 9.999567 10.059385 9.172228 8.125972 34 H 5.098435 5.984082 5.823972 4.714726 3.534029 35 H 6.793191 8.061542 8.386608 7.535267 6.162776 36 H 2.942428 4.261505 5.271813 5.280139 4.280220 37 H 1.084490 2.133646 3.385889 3.872664 3.401391 38 H 2.147261 1.083898 2.156824 3.407392 3.872612 39 H 3.872401 3.407517 2.156290 1.083986 2.147808 40 H 3.395031 3.872300 3.391185 2.142863 1.083573 41 H 8.245408 9.034128 8.661066 7.403205 6.428512 42 H 11.898922 12.891452 12.727185 11.538166 10.426241 43 H 11.020206 12.176302 12.285855 11.256980 10.001243 44 H 6.997979 8.150683 8.472043 7.719751 6.495274 45 H 5.339560 6.428318 6.725681 6.025079 4.851217 46 H 6.463590 7.450359 7.320586 6.160255 4.928973 47 H 6.816609 7.973434 8.115727 7.142400 5.826460 48 H 7.845008 8.947101 8.939376 7.825697 6.543555 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405870 1.385410 0.000000 29 C 2.824739 2.428690 1.385057 0.000000 30 C 2.442840 2.786053 2.381189 1.390385 0.000000 31 C 1.394810 2.379014 2.720867 2.393829 1.384228 32 H 5.571766 5.507983 6.291942 7.061698 7.112620 33 H 3.039410 3.519194 3.894183 3.885953 3.446067 34 H 3.197096 3.608499 4.993039 5.876672 5.635372 35 H 2.757130 4.038869 4.997459 5.053885 4.097813 36 H 7.296650 8.317864 9.606330 10.030196 9.206748 37 H 8.305075 9.121166 10.489747 11.128983 10.478112 38 H 10.016969 10.603208 11.987518 12.810779 12.338807 39 H 8.139140 8.185367 9.473873 10.603060 10.574767 40 H 5.903385 6.145756 7.489525 8.493412 8.325411 41 H 2.145679 1.081632 2.146290 3.402939 3.867581 42 H 3.907708 3.404369 2.147159 1.083163 2.162531 43 H 3.409881 3.868975 3.377849 2.162526 1.083422 44 H 2.748743 3.987651 4.922472 4.981035 4.053374 45 H 3.461186 4.469619 5.690315 6.120478 5.429213 46 H 3.332192 3.678642 4.772328 5.478387 5.250672 47 H 4.011274 4.743848 5.668740 5.992814 5.429052 48 H 2.669417 3.205972 3.958260 4.273898 3.879645 31 32 33 34 35 31 C 0.000000 32 H 6.415785 0.000000 33 H 2.987416 4.161771 0.000000 34 H 4.435443 4.999590 4.917758 0.000000 35 H 2.822195 7.126040 4.727656 3.497458 0.000000 36 H 7.843245 8.812350 8.542719 5.245331 5.211439 37 H 9.099260 8.383317 9.216687 5.628463 6.805373 38 H 10.991575 9.103863 10.832539 7.004586 8.928614 39 H 9.428249 7.389520 9.450094 5.000435 8.073270 40 H 7.128376 6.503068 7.551182 2.759394 5.623780 41 H 3.366854 5.163827 4.095761 3.167679 4.521607 42 H 3.386789 7.822454 4.648083 6.929885 6.061433 43 H 2.135388 7.906195 3.970501 6.557037 4.570331 44 H 2.817318 5.159661 2.705687 3.630482 2.567450 45 H 4.112184 4.598758 3.800803 2.535735 3.068674 46 H 4.260137 7.381469 6.168608 2.655695 3.061200 47 H 4.435361 8.581673 6.759587 3.899239 2.514271 48 H 3.079854 7.835957 5.637619 3.749780 2.474097 36 37 38 39 40 36 H 0.000000 37 H 2.336928 0.000000 38 H 4.727200 2.458315 0.000000 39 H 6.290599 4.956603 4.301999 0.000000 40 H 4.746142 4.297269 4.956176 2.472954 0.000000 41 H 8.222554 8.794418 10.072258 7.344885 5.464904 42 H 11.094182 12.212078 13.882278 11.582079 9.515223 43 H 9.715064 11.120233 13.085091 11.535506 9.242618 44 H 5.987924 7.000184 8.946981 8.244783 6.077032 45 H 4.832436 5.443429 7.240399 6.600522 4.560329 46 H 5.819506 6.901341 8.477737 6.381308 4.040855 47 H 5.394128 7.007871 8.907954 7.553152 5.154909 48 H 6.714951 8.126513 9.937925 8.087057 5.700798 41 42 43 44 45 41 H 0.000000 42 H 4.287612 0.000000 43 H 4.950582 2.519451 0.000000 44 H 4.470034 5.977820 4.533426 0.000000 45 H 4.538774 7.175558 6.084990 1.772524 0.000000 46 H 3.517970 6.438747 6.085409 4.761929 4.407666 47 H 4.912393 6.912839 6.009968 4.911684 4.850969 48 H 3.563409 5.175591 4.578439 4.426085 4.754533 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771499 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321939 0.0729779 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5396244082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4971706442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000205 0.000066 -0.000106 Rot= 1.000000 -0.000003 0.000004 -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 3661. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2458 2185. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 6 cycles NFock= 6 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 -0.000000300 -0.000002293 -0.000003154 2 9 0.000007848 -0.000001369 -0.000005192 3 9 0.000008523 -0.000003229 -0.000006008 4 8 -0.000001072 -0.000010045 0.000011692 5 7 0.000003896 0.000015076 -0.000000185 6 7 0.000003216 -0.000004503 -0.000011329 7 7 0.000015066 -0.000002182 -0.000013142 8 7 0.000005419 -0.000000115 -0.000005830 9 7 0.000020994 -0.000012579 0.000016945 10 6 -0.000007501 0.000002661 0.000014105 11 6 -0.000010346 -0.000008597 0.000009366 12 6 -0.000001996 -0.000015622 0.000000374 13 6 -0.000004906 0.000005156 -0.000008439 14 6 -0.000003504 0.000007128 0.000001137 15 6 -0.000002457 -0.000000432 0.000002187 16 6 -0.000009085 0.000012274 -0.000004486 17 6 -0.000001721 0.000005750 -0.000002629 18 6 -0.000001616 -0.000006147 0.000009524 19 6 -0.000023758 0.000007096 -0.000019339 20 6 0.000007039 -0.000003390 -0.000000454 21 6 -0.000002147 0.000002262 -0.000003639 22 6 0.000005458 -0.000005500 0.000001496 23 6 0.000002233 0.000000571 -0.000004016 24 6 0.000003969 -0.000005115 0.000008307 25 6 -0.000010752 0.000001478 -0.000003775 26 6 -0.000009579 0.000000523 -0.000000957 27 6 0.000001485 0.000001058 0.000001741 28 6 -0.000008887 0.000005207 0.000008218 29 6 0.000003754 -0.000001418 -0.000005662 30 6 -0.000004644 0.000002401 0.000007041 31 6 -0.000007017 0.000007838 0.000003948 32 1 0.000005690 -0.000000487 0.000000785 33 1 0.000002710 0.000000733 0.000003851 34 1 0.000011799 -0.000000599 0.000001869 35 1 0.000001198 0.000000644 0.000003793 36 1 0.000003623 0.000002699 -0.000001215 37 1 0.000001529 -0.000001977 -0.000001654 38 1 0.000001117 -0.000002191 -0.000001717 39 1 -0.000001282 -0.000001563 -0.000000641 40 1 -0.000001346 0.000000385 0.000000063 41 1 -0.000002041 -0.000001364 -0.000001283 42 1 -0.000001652 0.000001478 -0.000000479 43 1 0.000000209 0.000002175 0.000000511 44 1 0.000003124 0.000002953 0.000000211 45 1 -0.000000155 0.000003833 -0.000001532 46 1 0.000000216 -0.000002829 -0.000000991 47 1 -0.000000849 0.000001092 -0.000001377 48 1 -0.000001503 0.000001075 0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023758 RMS 0.000006391 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 0.000029792 RMS 0.000003674 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= 9.02D-09 DEPred=-8.85D-10 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.26D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00158 0.00252 0.00411 0.00512 0.00627 Eigenvalues --- 0.00753 0.00896 0.01133 0.01370 0.01399 Eigenvalues --- 0.01550 0.01749 0.01822 0.01859 0.01979 Eigenvalues --- 0.02006 0.02038 0.02110 0.02111 0.02167 Eigenvalues --- 0.02205 0.02253 0.02292 0.02332 0.02355 Eigenvalues --- 0.02452 0.02595 0.02682 0.02762 0.02835 Eigenvalues --- 0.03006 0.03340 0.03724 0.04140 0.04514 Eigenvalues --- 0.04856 0.04902 0.05039 0.05338 0.05399 Eigenvalues --- 0.05605 0.05912 0.06085 0.06599 0.06793 Eigenvalues --- 0.07460 0.07956 0.08372 0.09023 0.10306 Eigenvalues --- 0.11979 0.12832 0.13657 0.14087 0.14265 Eigenvalues --- 0.14486 0.14636 0.14900 0.15367 0.15535 Eigenvalues --- 0.15632 0.15776 0.15825 0.16040 0.16250 Eigenvalues --- 0.16998 0.18294 0.18456 0.18788 0.19508 Eigenvalues --- 0.20597 0.21068 0.21319 0.21591 0.21980 Eigenvalues --- 0.22483 0.22684 0.23243 0.23423 0.23619 Eigenvalues --- 0.24046 0.24528 0.24833 0.25668 0.27263 Eigenvalues --- 0.27497 0.27825 0.28356 0.29528 0.30035 Eigenvalues --- 0.31033 0.32151 0.32489 0.33316 0.33808 Eigenvalues --- 0.34007 0.34300 0.34640 0.34851 0.35259 Eigenvalues --- 0.35311 0.35401 0.35568 0.35587 0.35739 Eigenvalues --- 0.35873 0.35964 0.36293 0.36690 0.36836 Eigenvalues --- 0.37204 0.37569 0.38003 0.39337 0.40037 Eigenvalues --- 0.41127 0.41991 0.43836 0.44181 0.44510 Eigenvalues --- 0.44814 0.45411 0.47027 0.47037 0.47763 Eigenvalues --- 0.48464 0.48922 0.49053 0.50292 0.51163 Eigenvalues --- 0.51235 0.52198 0.52680 0.54172 0.57040 Eigenvalues --- 0.58619 0.64575 1.25567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-6.07058837D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03670 0.30395 0.46895 0.10259 0.08781 Iteration 1 RMS(Cart)= 0.00028566 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 -0.00001 0.00000 -0.00001 3.24728 R3 2.56103 -0.00001 -0.00003 0.00000 -0.00003 2.56100 R4 2.53952 0.00001 0.00003 0.00000 0.00003 2.53955 R5 2.65226 0.00002 0.00002 0.00000 0.00003 2.65229 R6 1.83987 0.00000 -0.00001 0.00000 -0.00001 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54132 -0.00001 -0.00003 0.00000 -0.00003 2.54129 R9 2.73405 0.00001 0.00002 0.00000 0.00002 2.73407 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56899 0.00000 0.00001 0.00000 0.00002 2.56900 R12 2.49576 0.00001 0.00002 0.00000 0.00002 2.49578 R13 2.46148 0.00001 0.00001 0.00000 0.00001 2.46149 R14 2.60702 0.00001 0.00002 -0.00001 0.00002 2.60703 R15 2.19144 0.00003 0.00002 0.00000 0.00002 2.19147 R16 2.04225 0.00000 0.00001 0.00000 0.00001 2.04226 R17 2.04188 0.00000 -0.00001 0.00000 -0.00001 2.04188 R18 2.93588 0.00000 0.00000 -0.00001 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06056 0.00000 -0.00001 0.00000 -0.00001 2.06055 R21 2.95554 0.00000 -0.00003 0.00002 -0.00001 2.95553 R22 2.88414 0.00000 0.00001 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84667 -0.00001 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 -0.00001 0.00000 0.00000 2.06409 R26 2.06347 0.00000 0.00001 0.00000 0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04042 0.00000 -0.00001 0.00000 -0.00001 2.04041 R31 2.78686 0.00001 0.00002 0.00000 0.00002 2.78688 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64491 0.00000 -0.00002 0.00000 -0.00001 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04939 0.00000 -0.00001 0.00000 -0.00001 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 -0.00001 2.04827 R39 2.64362 0.00000 -0.00001 0.00000 -0.00002 2.64361 R40 2.61945 0.00001 0.00002 0.00000 0.00003 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63581 0.00000 0.00001 0.00000 0.00001 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62745 0.00001 0.00002 0.00000 0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56299 A2 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3.13198 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00870 0.00000 0.00001 0.00001 0.00002 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00001 -0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001548 0.000006 NO RMS Displacement 0.000286 0.000004 NO Predicted change in Energy=-9.703794D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926182 6.673681 2 9 0 -2.014852 10.809332 2.836356 3 9 0 2.403573 9.481289 -0.007303 4 8 0 1.073334 8.394731 4.462031 5 7 0 1.118735 11.163823 5.087779 6 7 0 2.143242 10.900667 5.930121 7 7 0 2.713898 12.533215 4.472613 8 7 0 -0.509823 7.358288 6.485090 9 7 0 3.787366 4.284609 11.983404 10 6 0 3.070926 11.746353 5.522139 11 6 0 1.479639 12.132288 4.227376 12 6 0 -0.105590 10.394850 5.142195 13 6 0 -0.065288 9.168637 4.189075 14 6 0 -1.364270 8.316380 4.369073 15 6 0 -1.369628 7.100454 3.431410 16 6 0 -1.497261 7.857317 5.797627 17 6 0 -2.208357 7.236591 8.038625 18 6 0 -0.889746 7.008697 7.764422 19 6 0 2.997196 4.747614 11.271996 20 6 0 0.110852 6.432128 8.681628 21 6 0 -0.107463 6.402920 10.064242 22 6 0 0.833242 5.848487 10.917209 23 6 0 2.017873 5.319983 10.391912 24 6 0 2.251828 5.352197 9.013054 25 6 0 1.301839 5.905436 8.168714 26 6 0 0.057830 9.654020 2.747341 27 6 0 1.183271 9.331037 1.991461 28 6 0 1.306144 9.807556 0.696398 29 6 0 0.343034 10.607171 0.103596 30 6 0 -0.785398 10.935821 0.846444 31 6 0 -0.906461 10.458276 2.140034 32 1 0 4.037449 11.801984 6.002443 33 1 0 0.820430 12.508967 3.458566 34 1 0 0.916361 7.957474 5.317651 35 1 0 -2.220427 8.952051 4.132493 36 1 0 -2.756598 7.023008 8.943970 37 1 0 -1.010499 6.831451 10.484954 38 1 0 0.658974 5.831232 11.986864 39 1 0 3.171025 4.943546 8.609194 40 1 0 1.477123 5.927152 7.099635 41 1 0 1.959045 8.713520 2.423634 42 1 0 0.474324 10.962717 -0.911091 43 1 0 -1.570801 11.558100 0.434479 44 1 0 -0.944894 11.045767 4.894966 45 1 0 -0.214869 10.059253 6.173890 46 1 0 -0.487736 6.482539 3.612497 47 1 0 -2.263859 6.495564 3.598412 48 1 0 -1.362006 7.422333 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898226 0.000000 3 F 8.727376 5.419647 0.000000 4 O 4.651732 4.243821 4.788016 0.000000 5 N 5.467750 3.874783 5.517390 2.839277 0.000000 6 N 5.980976 5.183577 6.110270 3.095109 1.352185 7 N 7.656877 5.292465 5.429567 4.451810 2.190481 8 N 2.553374 5.242908 7.426047 2.770084 4.368841 9 N 9.349611 12.645404 13.141439 8.990557 10.099248 10 C 7.258094 5.827227 6.012537 4.043213 2.083041 11 C 6.608488 3.987057 5.080744 3.766893 1.344794 12 C 4.095322 3.022246 5.800674 2.419290 1.446807 13 C 4.035237 2.884880 4.878792 1.403529 2.488040 14 C 2.848381 2.997881 5.891207 2.440634 3.845748 15 C 3.718405 3.811323 5.632954 2.950491 5.044450 16 C 1.733992 4.213244 7.179903 2.946283 4.275547 17 C 1.718384 6.313916 9.541778 4.990272 5.932975 18 C 2.539949 6.324281 8.795418 4.084184 5.335118 19 C 8.192639 11.533650 12.246740 7.961050 9.107188 20 C 3.986514 7.605639 9.489545 4.752176 6.026650 21 C 4.705029 8.677381 10.826712 6.061878 6.995351 22 C 6.079269 9.900597 11.619301 6.943365 7.894083 23 C 6.761452 10.172623 11.207538 6.746089 7.943094 24 C 6.292594 9.280975 9.921657 5.599792 7.103990 25 C 4.975576 7.967602 8.991541 4.470828 6.097239 26 C 5.263420 2.374591 3.622211 2.357376 2.980382 27 C 6.428876 3.623147 2.346651 2.644328 3.598674 28 C 7.598836 4.075781 1.343874 4.028681 4.599871 29 C 7.840713 3.615034 2.350687 4.942083 5.074806 30 C 6.919835 2.342500 3.607504 4.794215 4.654743 31 C 5.596008 1.355225 4.064713 3.683677 3.645328 32 H 8.055236 6.902161 6.646219 4.771606 3.124540 33 H 6.773049 3.363737 4.866767 4.242386 2.133713 34 H 4.137123 4.783507 5.734889 0.973612 3.220943 35 H 2.847018 2.274143 6.228915 3.356794 4.117586 36 H 2.454667 7.224223 10.620537 6.052915 6.858189 37 H 4.432938 8.679477 11.347466 6.562149 7.241035 38 H 6.778569 10.754657 12.658064 7.960297 8.731855 39 H 7.115217 9.727612 9.768527 5.788777 7.436673 40 H 4.914410 7.362413 7.999923 3.634411 5.621274 41 H 6.572408 4.511610 2.587766 2.245256 3.715881 42 H 8.874985 4.501431 2.594892 5.985300 6.036734 43 H 7.357890 2.554769 4.505992 5.763639 5.389087 44 H 4.133600 2.332078 6.139386 3.359861 2.075977 45 H 3.537336 3.865449 6.737761 2.713036 2.044067 46 H 4.210315 4.653560 5.518616 2.610580 5.164458 47 H 3.469044 4.387634 6.610647 3.935674 5.954225 48 H 4.613139 3.478406 4.914745 3.343572 5.238654 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460403 6.420460 0.000000 9 N 9.116886 11.207310 7.625274 0.000000 10 C 1.319937 1.359457 5.744924 9.896406 0.000000 11 C 2.203769 1.320712 5.643254 11.272429 2.087475 12 C 2.435964 3.601452 3.344770 9.964552 3.472919 13 C 3.302842 4.373174 2.957475 9.972374 4.272881 14 C 4.627963 5.867186 2.474984 10.038554 5.724092 15 C 5.746775 6.875622 3.182876 10.375942 6.758257 16 C 4.746872 6.430672 1.302562 8.885683 6.005733 17 C 6.066932 8.062212 2.305060 7.760424 7.385221 18 C 5.264134 7.371740 1.379582 6.862642 6.569638 19 C 8.192980 10.340572 6.482998 1.159675 9.058070 20 C 5.627543 7.855884 2.463288 5.387979 6.854590 21 C 6.510481 8.763955 3.726252 4.831161 7.699684 22 C 7.218841 9.473926 4.871038 3.508466 8.300532 23 C 7.146141 9.356990 5.080078 2.595372 8.131534 24 C 6.348369 8.508591 4.247555 3.510071 7.330937 25 C 5.538194 7.718972 2.868360 4.832886 6.652093 26 C 4.004143 4.280307 4.423051 11.315692 4.599577 27 C 4.347220 4.330460 5.191435 11.492897 4.675755 28 C 5.411790 4.865263 6.542599 12.808432 5.491918 29 C 6.105348 5.330943 7.211523 13.891294 6.172498 30 C 5.867021 5.286383 6.683488 13.754297 6.114762 31 C 4.884788 4.780513 5.352266 12.531485 5.377489 32 H 2.098958 2.151015 6.376290 9.609650 1.080719 33 H 3.231879 2.148046 6.120368 12.211291 3.147165 34 H 3.246958 4.988250 1.938024 8.134179 4.363436 35 H 5.105896 6.106389 3.316769 10.932310 6.143099 36 H 6.937431 8.960008 3.347611 7.717542 8.244935 37 H 6.873944 9.084574 4.065360 5.634826 8.089736 38 H 8.036564 10.276345 5.828165 3.489827 9.088391 39 H 6.612190 8.655827 4.887887 3.492760 7.471152 40 H 5.152410 7.216018 2.524633 5.646802 6.236329 41 H 4.136784 4.399793 4.942407 10.693326 4.476057 42 H 7.042110 6.038744 8.286371 14.894341 6.981610 43 H 6.665464 5.967916 7.441370 14.662582 6.889510 44 H 3.260243 3.972108 4.039218 10.879039 4.124437 45 H 2.515569 4.194342 2.734786 9.116735 3.750671 46 H 5.640326 6.899344 3.003201 9.652952 6.634648 47 H 6.653144 7.873723 3.486236 10.574201 7.728611 48 H 6.077386 6.861571 4.185604 11.333125 6.940679 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342378 1.553596 0.000000 14 C 4.761203 2.549908 1.564000 0.000000 15 C 5.837058 3.921432 2.559833 1.535486 0.000000 16 C 5.440864 2.967392 2.521417 1.506384 2.487592 17 C 7.217672 4.773421 4.810882 3.917147 4.684915 18 C 6.661521 4.353965 4.257720 3.669278 4.360470 19 C 10.318094 8.893425 8.893369 8.911162 9.277919 20 C 7.362457 5.317669 5.263320 4.931989 5.495750 21 C 8.331480 6.337354 6.493732 6.138065 6.787789 22 C 9.200970 7.409562 7.556357 7.334687 7.902990 23 C 9.203190 7.604137 7.591237 7.529400 7.943162 24 C 8.334784 6.780068 6.573052 6.590077 6.879397 25 C 7.371530 5.594239 5.324945 5.230493 5.568380 26 C 3.217741 2.512143 1.526222 2.538043 3.004378 27 C 3.596409 3.566509 2.532741 3.629398 3.683238 28 C 4.231109 4.701385 3.806289 4.779462 4.687051 29 C 4.541301 5.062985 4.350545 5.133897 5.128803 30 C 4.241772 4.382723 3.848985 4.427808 4.661911 31 C 3.585079 3.107795 2.563067 3.125047 3.627278 32 H 3.130872 4.459240 5.201468 6.632941 7.612561 33 H 1.080515 2.856852 3.532129 4.814531 5.835160 34 H 4.351443 2.648768 1.924639 2.495975 3.085147 35 H 4.879898 2.752037 2.166735 1.092270 2.154945 36 H 8.142279 5.731550 5.869915 4.953894 5.684892 37 H 8.570703 6.485503 6.781884 6.303504 7.067801 38 H 10.029280 8.262002 8.512834 8.264395 8.883802 39 H 8.587149 7.243826 6.918278 7.065659 7.216594 40 H 6.837660 5.128048 4.621430 4.608459 4.789207 41 H 3.895034 3.805280 2.724305 3.871288 3.833753 42 H 5.364923 6.107458 5.433379 6.185763 6.097094 43 H 4.901116 5.065825 4.698201 5.102199 5.375191 44 H 2.739447 1.090526 2.189887 2.811048 4.229407 45 H 3.310249 1.090396 2.180610 2.759727 4.196327 46 H 6.014010 4.218080 2.779574 2.168801 1.091946 47 H 6.795736 4.716548 3.511113 2.172222 1.092442 48 H 5.800276 4.242868 2.824212 2.173785 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.226547 1.365964 0.000000 19 C 7.735574 6.614187 5.702972 0.000000 20 C 3.596478 2.537586 1.474753 4.228306 0.000000 21 C 4.717077 3.035109 2.503618 3.719894 1.400049 22 C 5.973003 4.411848 3.775559 2.453669 2.420807 23 C 6.316778 5.203111 4.267283 1.435697 2.792609 24 C 5.538074 4.938999 3.764647 2.454365 2.420718 25 C 4.155340 3.756377 2.486701 3.720906 1.399619 26 C 3.866613 6.243177 5.750368 10.265595 6.752715 27 C 4.883031 7.242792 6.558791 10.508397 7.369673 28 C 6.138815 8.536386 7.912807 11.845081 8.751351 29 C 6.585618 8.990834 8.553187 12.888449 9.542930 30 C 5.873513 8.211979 7.955603 12.700160 9.081664 31 C 4.526811 6.845989 6.598001 11.456130 7.748370 32 H 6.799659 7.999935 7.096297 8.866479 7.171580 33 H 5.699187 7.612387 7.191527 11.226156 8.044367 34 H 2.462921 4.205620 3.185732 7.077237 3.780458 35 H 2.119925 4.266242 4.328769 9.791495 5.699079 36 H 3.490197 1.079738 2.208319 6.610844 2.939427 37 H 4.822901 2.753820 2.728973 4.585131 2.160758 38 H 6.860104 5.077914 4.649083 2.674424 3.403836 39 H 6.179633 5.875488 4.633396 2.675654 3.403790 40 H 3.777263 4.022325 2.685843 4.594619 2.150441 41 H 4.905401 7.146796 6.288565 9.751906 6.912529 42 H 7.650984 10.058739 9.631173 13.907552 10.615018 43 H 6.516483 8.769547 8.653841 13.590477 9.854898 44 H 3.359482 5.097917 4.953256 9.791491 6.061277 45 H 2.575777 3.926660 3.505873 8.032531 4.421638 46 H 2.771994 4.808300 4.204396 8.592010 5.104600 47 H 2.697886 4.501965 4.416687 9.466674 5.610914 48 H 3.440263 5.717016 5.413293 10.251256 6.539411 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407732 1.399501 0.000000 24 C 2.788418 2.425798 1.398936 0.000000 25 C 2.413845 2.788737 2.407918 1.386169 0.000000 26 C 8.008372 9.045999 9.003617 7.910656 6.707513 27 C 8.683873 9.587474 9.346266 8.140992 7.064507 28 C 10.067092 10.971000 10.707374 9.482158 8.429832 29 C 10.820958 11.824534 11.687980 10.518398 9.384655 30 C 10.294396 11.398302 11.424182 10.348678 9.125622 31 C 8.937415 10.065561 10.151220 9.126075 7.870827 32 H 7.926437 8.358588 8.084706 7.338390 6.851684 33 H 9.043215 9.999675 10.059157 9.171728 8.125507 34 H 5.098527 5.984128 5.823900 4.714546 3.533838 35 H 6.793256 8.061599 8.386622 7.535244 6.162735 36 H 2.942351 4.261469 5.271849 5.280219 4.280291 37 H 1.084486 2.133646 3.385887 3.872656 3.401379 38 H 2.147261 1.083895 2.156816 3.407375 3.872603 39 H 3.872393 3.407505 2.156282 1.083984 2.147816 40 H 3.395021 3.872292 3.391188 2.142876 1.083571 41 H 8.245497 9.034194 8.661005 7.403018 6.428312 42 H 11.899083 12.891581 12.727171 11.538030 10.426109 43 H 11.020416 12.176483 12.285892 11.256895 10.001153 44 H 6.998481 8.151129 8.472249 7.719742 6.495247 45 H 5.339958 6.428698 6.725885 6.025100 4.851177 46 H 6.463433 7.450224 7.320525 6.160268 4.928970 47 H 6.816567 7.973427 8.115840 7.142623 5.826672 48 H 7.844938 8.947032 8.939327 7.825674 6.543522 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385409 0.000000 29 C 2.824752 2.428693 1.385055 0.000000 30 C 2.442838 2.786046 2.381185 1.390393 0.000000 31 C 1.394814 2.379017 2.720872 2.393844 1.384226 32 H 5.571967 5.508166 6.292208 7.062059 7.112975 33 H 3.039428 3.518990 3.893984 3.885944 3.446252 34 H 3.197161 3.608525 4.993067 5.876731 5.635444 35 H 2.757148 4.038912 4.997534 5.053985 4.097899 36 H 7.296673 8.317869 9.606353 10.030262 9.206827 37 H 8.305353 9.121402 10.489989 11.129272 10.478426 38 H 10.017179 10.603377 11.987686 12.810990 12.339044 39 H 8.138911 8.185086 9.473580 10.602800 10.574542 40 H 5.903084 6.145423 7.489207 8.493132 8.325153 41 H 2.145680 1.081631 2.146285 3.402937 3.867573 42 H 3.907721 3.404379 2.147171 1.083163 2.162534 43 H 3.409881 3.868968 3.377842 2.162525 1.083423 44 H 2.748583 3.987446 4.922226 4.980798 4.053154 45 H 3.461188 4.469654 5.690321 6.120452 5.429140 46 H 3.332331 3.678853 4.772565 5.478609 5.250845 47 H 4.011284 4.743933 5.668853 5.992907 5.429094 48 H 2.669407 3.206018 3.958367 4.274024 3.879744 31 32 33 34 35 31 C 0.000000 32 H 6.416074 0.000000 33 H 2.987643 4.161772 0.000000 34 H 4.435532 4.999039 4.917467 0.000000 35 H 2.822253 7.125998 4.727857 3.497603 0.000000 36 H 7.843316 8.811939 8.542864 5.245383 5.211429 37 H 9.099581 8.383370 9.217191 5.628653 6.805485 38 H 10.991824 9.103696 10.832824 7.004681 8.928696 39 H 9.428052 7.388100 9.449331 5.000152 8.073210 40 H 7.128127 6.501750 7.550424 2.759008 5.623684 41 H 3.366857 5.163937 4.095478 3.167669 4.521624 42 H 3.386797 7.822863 4.648073 6.929944 6.061535 43 H 2.135387 7.906590 3.970798 6.557122 4.570428 44 H 2.817139 5.159662 2.705654 3.630494 2.567488 45 H 4.112118 4.598773 3.800779 2.535804 3.068463 46 H 4.260277 7.381439 6.168697 2.656026 3.061227 47 H 4.435367 8.581605 6.759689 3.899585 2.514250 48 H 3.079901 7.835953 5.637705 3.749961 2.474143 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727120 2.458315 0.000000 39 H 6.290703 4.956593 4.301982 0.000000 40 H 4.746247 4.297256 4.956166 2.472965 0.000000 41 H 8.222524 8.794615 10.072395 7.344573 5.464529 42 H 11.094251 12.212367 13.882489 11.581816 9.514949 43 H 9.715174 11.120575 13.085355 11.535302 9.242387 44 H 5.988263 7.000909 8.947558 8.244597 6.076755 45 H 4.832444 5.443988 7.240886 6.600413 4.560055 46 H 5.819317 6.901137 8.477569 6.381380 4.040948 47 H 5.394068 7.007723 8.907885 7.553453 5.155249 48 H 6.714879 8.126434 9.937845 8.087045 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950574 2.519440 0.000000 44 H 4.469868 5.977573 4.533231 0.000000 45 H 4.538867 7.175528 6.084894 1.772510 0.000000 46 H 3.518154 6.438976 6.085569 4.762014 4.407730 47 H 4.912469 6.912939 6.009998 4.911727 4.850910 48 H 3.563403 5.175729 4.578544 4.426043 4.754455 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321923 0.0729799 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5406461437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4981925572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000090 -0.000068 0.000089 Rot= 1.000000 0.000003 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 914. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2219 1098. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2368 81. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 6 cycles NFock= 6 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 -0.000001743 0.000001758 0.000000188 2 9 -0.000000438 0.000001993 0.000001067 3 9 -0.000002195 0.000000289 0.000000168 4 8 -0.000001180 0.000000067 0.000000958 5 7 -0.000001109 -0.000002693 0.000001272 6 7 0.000002227 -0.000001172 0.000001708 7 7 0.000001131 -0.000001990 0.000000229 8 7 0.000000956 -0.000002435 0.000000317 9 7 0.000000177 -0.000002049 -0.000002178 10 6 0.000002831 0.000000309 -0.000000425 11 6 0.000001408 0.000001620 -0.000000839 12 6 0.000002203 0.000003268 -0.000001853 13 6 -0.000001607 -0.000000592 0.000001418 14 6 -0.000000108 0.000000860 -0.000000730 15 6 -0.000002649 0.000000511 -0.000001095 16 6 -0.000002095 0.000004712 -0.000000015 17 6 0.000002706 0.000000912 -0.000001380 18 6 0.000000206 -0.000000030 0.000003970 19 6 0.000000082 -0.000004508 0.000000331 20 6 -0.000000002 0.000000375 -0.000001150 21 6 0.000000450 -0.000001671 -0.000001752 22 6 -0.000001617 -0.000000388 -0.000000759 23 6 0.000000836 -0.000001402 -0.000001776 24 6 -0.000001828 -0.000000539 -0.000003544 25 6 0.000000212 -0.000001022 0.000001069 26 6 0.000000097 -0.000000190 -0.000001171 27 6 -0.000001569 -0.000000071 0.000000413 28 6 0.000001147 0.000000350 -0.000000740 29 6 -0.000000971 0.000000791 0.000000891 30 6 -0.000000526 0.000001941 0.000000903 31 6 0.000001637 0.000000771 0.000001019 32 1 0.000001165 -0.000002460 -0.000000683 33 1 0.000001738 0.000000470 0.000000825 34 1 -0.000000253 -0.000000689 -0.000000925 35 1 -0.000000027 0.000000909 0.000001417 36 1 -0.000000119 0.000000591 -0.000000451 37 1 0.000001127 -0.000000379 0.000000523 38 1 0.000000633 -0.000001361 0.000000404 39 1 -0.000000315 -0.000002179 -0.000001395 40 1 -0.000000622 -0.000001412 -0.000000401 41 1 -0.000000747 0.000000014 -0.000000293 42 1 -0.000000337 0.000001165 0.000000047 43 1 -0.000000290 0.000001836 0.000001050 44 1 0.000001125 0.000000043 0.000001645 45 1 0.000000786 -0.000000700 0.000000963 46 1 -0.000000677 0.000000892 0.000000246 47 1 -0.000000714 0.000002244 0.000000514 48 1 -0.000001142 0.000001241 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004712 RMS 0.000001406 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 0.000003248 RMS 0.000000632 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= -9.15D-09 DEPred=-9.70D-09 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.24D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00247 0.00346 0.00410 0.00544 0.00680 Eigenvalues --- 0.00840 0.00908 0.01163 0.01365 0.01545 Eigenvalues --- 0.01652 0.01806 0.01887 0.01935 0.02002 Eigenvalues --- 0.02011 0.02064 0.02116 0.02129 0.02184 Eigenvalues --- 0.02214 0.02274 0.02299 0.02335 0.02384 Eigenvalues --- 0.02529 0.02617 0.02701 0.02849 0.02924 Eigenvalues --- 0.03098 0.03352 0.04111 0.04385 0.04528 Eigenvalues --- 0.04881 0.04938 0.05365 0.05397 0.05555 Eigenvalues --- 0.05660 0.05883 0.06489 0.06820 0.06889 Eigenvalues --- 0.07404 0.07865 0.08386 0.09053 0.10498 Eigenvalues --- 0.12031 0.13343 0.13952 0.14143 0.14316 Eigenvalues --- 0.14578 0.14869 0.14946 0.15372 0.15546 Eigenvalues --- 0.15764 0.15809 0.15977 0.16256 0.16306 Eigenvalues --- 0.17107 0.18565 0.18619 0.19156 0.19775 Eigenvalues --- 0.20346 0.21226 0.21443 0.21561 0.21980 Eigenvalues --- 0.22475 0.22855 0.23344 0.23599 0.23772 Eigenvalues --- 0.24391 0.24555 0.24910 0.26483 0.27550 Eigenvalues --- 0.27764 0.28259 0.28872 0.29604 0.30163 Eigenvalues --- 0.31245 0.32081 0.32656 0.33548 0.33803 Eigenvalues --- 0.34198 0.34428 0.34594 0.34857 0.35300 Eigenvalues --- 0.35317 0.35421 0.35578 0.35695 0.35731 Eigenvalues --- 0.35882 0.36068 0.36386 0.36720 0.37283 Eigenvalues --- 0.37423 0.37475 0.37996 0.39765 0.40329 Eigenvalues --- 0.41047 0.42054 0.43759 0.44358 0.44642 Eigenvalues --- 0.44924 0.45455 0.46884 0.47030 0.47793 Eigenvalues --- 0.48392 0.49124 0.49496 0.50294 0.51223 Eigenvalues --- 0.51617 0.52415 0.53143 0.54121 0.58180 Eigenvalues --- 0.58871 0.64895 1.25123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-2.16142437D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.39370 0.02711 0.27977 0.23412 0.06530 Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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D87 -3.11542 0.00000 0.00000 0.00000 0.00001 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00001 -0.00001 0.00000 3.13873 D90 0.00096 0.00000 0.00000 -0.00001 0.00000 0.00096 D91 0.00693 0.00000 0.00001 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00001 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00005 D98 -3.13565 0.00000 0.00001 0.00000 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10886 0.00000 0.00000 -0.00001 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 -0.00001 -0.00001 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 0.00000 -0.00001 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10758 0.00000 0.00000 0.00001 0.00001 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 -0.00001 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00000 0.00001 0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00001 0.00050 D121 3.13198 0.00000 0.00000 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 -0.00001 0.00001 0.00000 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.166089D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926236 6.673693 2 9 0 -2.014836 10.809361 2.836352 3 9 0 2.403554 9.481214 -0.007312 4 8 0 1.073326 8.394750 4.462055 5 7 0 1.118723 11.163843 5.087796 6 7 0 2.143226 10.900692 5.930146 7 7 0 2.713894 12.533228 4.472631 8 7 0 -0.509833 7.358289 6.485082 9 7 0 3.787388 4.284598 11.983375 10 6 0 3.070915 11.746373 5.522163 11 6 0 1.479635 12.132306 4.227389 12 6 0 -0.105599 10.394870 5.142199 13 6 0 -0.065293 9.168653 4.189082 14 6 0 -1.364272 8.316393 4.369071 15 6 0 -1.369608 7.100456 3.431419 16 6 0 -1.497266 7.857346 5.797629 17 6 0 -2.208352 7.236628 8.038628 18 6 0 -0.889746 7.008712 7.764423 19 6 0 2.997202 4.747592 11.271977 20 6 0 0.110853 6.432131 8.681620 21 6 0 -0.107470 6.402889 10.064231 22 6 0 0.833234 5.848450 10.917195 23 6 0 2.017876 5.319968 10.391896 24 6 0 2.251837 5.352212 9.013039 25 6 0 1.301847 5.905458 8.168706 26 6 0 0.057832 9.654020 2.747343 27 6 0 1.183263 9.331009 1.991462 28 6 0 1.306137 9.807509 0.696392 29 6 0 0.343034 10.607129 0.103584 30 6 0 -0.785389 10.935808 0.846433 31 6 0 -0.906450 10.458283 2.140031 32 1 0 4.037437 11.801997 6.002468 33 1 0 0.820432 12.508988 3.458576 34 1 0 0.916331 7.957464 5.317656 35 1 0 -2.220434 8.952053 4.132481 36 1 0 -2.756599 7.023048 8.943968 37 1 0 -1.010509 6.831404 10.484952 38 1 0 0.658960 5.831173 11.986850 39 1 0 3.171040 4.943575 8.609176 40 1 0 1.477139 5.927187 7.099629 41 1 0 1.959031 8.713488 2.423642 42 1 0 0.474325 10.962655 -0.911111 43 1 0 -1.570789 11.558088 0.434464 44 1 0 -0.944908 11.045782 4.894979 45 1 0 -0.214878 10.059259 6.173892 46 1 0 -0.487699 6.482566 3.612514 47 1 0 -2.263823 6.495550 3.598433 48 1 0 -1.361992 7.422322 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651713 4.243819 4.788022 0.000000 5 N 5.467718 3.874771 5.517441 2.839275 0.000000 6 N 5.980945 5.183568 6.110327 3.095112 1.352187 7 N 7.656845 5.292449 5.429640 4.451806 2.190482 8 N 2.553376 5.242915 7.426023 2.770069 4.368850 9 N 9.349628 12.645408 13.141399 8.990536 10.099247 10 C 7.258063 5.827215 6.012604 4.043212 2.083043 11 C 6.608459 3.987041 5.080808 3.766892 1.344796 12 C 4.095296 3.022238 5.800697 2.419284 1.446805 13 C 4.035222 2.884877 4.878794 1.403529 2.488044 14 C 2.848383 2.997891 5.891184 2.440629 3.845752 15 C 3.718426 3.811351 5.632905 2.950480 5.044451 16 C 1.733991 4.213245 7.179881 2.946270 4.275534 17 C 1.718385 6.313916 9.541750 4.990243 5.932947 18 C 2.539957 6.324289 8.795394 4.084163 5.335110 19 C 8.192654 11.533660 12.246712 7.961036 9.107198 20 C 3.986522 7.605645 9.489516 4.752153 6.026647 21 C 4.705036 8.677400 10.826695 6.061862 6.995366 22 C 6.079276 9.900614 11.619283 6.943351 7.894100 23 C 6.761465 10.172632 11.207508 6.746071 7.943100 24 C 6.292606 9.280971 9.921613 5.599766 7.103980 25 C 4.975589 7.967600 8.991499 4.470801 6.097225 26 C 5.263409 2.374592 3.622208 2.357377 2.980399 27 C 6.428859 3.623148 2.346651 2.644332 3.598712 28 C 7.598819 4.075782 1.343872 4.028686 4.599912 29 C 7.840698 3.615034 2.350686 4.942086 5.074839 30 C 6.919826 2.342500 3.607503 4.794217 4.654760 31 C 5.596002 1.355226 4.064710 3.683677 3.645333 32 H 8.055203 6.902146 6.646282 4.771599 3.124541 33 H 6.773028 3.363724 4.866833 4.242390 2.133717 34 H 4.137094 4.783505 5.734887 0.973611 3.220972 35 H 2.847017 2.274162 6.228897 3.356793 4.117598 36 H 2.454660 7.224220 10.620507 6.052887 6.858161 37 H 4.432946 8.679510 11.347463 6.562142 7.241060 38 H 6.778575 10.754680 12.658054 7.960287 8.731879 39 H 7.115231 9.727602 9.768473 5.788750 7.436656 40 H 4.914428 7.362407 7.999872 3.634381 5.621254 41 H 6.572387 4.511610 2.587768 2.245261 3.715921 42 H 8.874970 4.501433 2.594888 5.985303 6.036771 43 H 7.357882 2.554768 4.505993 5.763640 5.389100 44 H 4.133562 2.332077 6.139424 3.359860 2.075980 45 H 3.537299 3.865446 6.737774 2.713014 2.044065 46 H 4.210339 4.653571 5.518548 2.610549 5.164436 47 H 3.469071 4.387678 6.610597 3.935654 5.954224 48 H 4.613157 3.478442 4.914699 3.343577 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460414 6.420465 0.000000 9 N 9.116882 11.207299 7.625280 0.000000 10 C 1.319937 1.359456 5.744933 9.896397 0.000000 11 C 2.203771 1.320711 5.643261 11.272424 2.087475 12 C 2.435966 3.601449 3.344781 9.964559 3.472920 13 C 3.302850 4.373174 2.957473 9.972369 4.272885 14 C 4.627969 5.867186 2.474981 10.038555 5.724096 15 C 5.746776 6.875618 3.182852 10.375915 6.758254 16 C 4.746862 6.430658 1.302564 8.885693 6.005722 17 C 6.066901 8.062184 2.305054 7.760438 7.385191 18 C 5.264123 7.371729 1.379584 6.862648 6.569627 19 C 8.192988 10.340575 6.483008 1.159674 9.058075 20 C 5.627537 7.855876 2.463290 5.387986 6.854583 21 C 6.510493 8.763969 3.726258 4.831168 7.699698 22 C 7.218856 9.473941 4.871044 3.508475 8.300548 23 C 7.146146 9.356990 5.080085 2.595374 8.131536 24 C 6.348358 8.508572 4.247556 3.510073 7.330921 25 C 5.538179 7.718949 2.868361 4.832887 6.652073 26 C 4.004160 4.280318 4.423044 11.315678 4.599591 27 C 4.347260 4.330501 5.191417 11.492869 4.675795 28 C 5.411834 4.865316 6.542580 12.808401 5.491967 29 C 6.105383 5.330985 7.211508 13.891270 6.172536 30 C 5.867040 5.286401 6.683482 13.754284 6.114780 31 C 4.884795 4.780513 5.352264 12.531476 5.377492 32 H 2.098956 2.151015 6.376294 9.609633 1.080719 33 H 3.231882 2.148044 6.120379 12.211290 3.147164 34 H 3.246999 4.988278 1.937998 8.134170 4.363472 35 H 5.105910 6.106399 3.316771 10.932319 6.143111 36 H 6.937400 8.959980 3.347606 7.717568 8.244906 37 H 6.873965 9.084601 4.065372 5.634829 8.089760 38 H 8.036587 10.276370 5.828174 3.489838 9.088416 39 H 6.612173 8.655797 4.887887 3.492757 7.471127 40 H 5.152389 7.215986 2.524634 5.646798 6.236301 41 H 4.136830 4.399840 4.942383 10.693290 4.476104 42 H 7.042150 6.038795 8.286355 14.894314 6.981655 43 H 6.665479 5.967931 7.441366 14.662573 6.889524 44 H 3.260245 3.972116 4.039223 10.879043 4.124442 45 H 2.515567 4.194343 2.734790 9.116739 3.750672 46 H 5.640303 6.899312 3.003169 9.652913 6.634618 47 H 6.653138 7.873719 3.486193 10.574153 7.728604 48 H 6.077402 6.861583 4.185587 11.333100 6.940691 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761205 2.549912 1.563998 0.000000 15 C 5.837059 3.921435 2.559830 1.535487 0.000000 16 C 5.440853 2.967382 2.521408 1.506383 2.487595 17 C 7.217648 4.773401 4.810865 3.917142 4.684913 18 C 6.661515 4.353964 4.257714 3.669280 4.360459 19 C 10.318101 8.893441 8.893371 8.911167 9.277896 20 C 7.362454 5.317673 5.263314 4.931988 5.495729 21 C 8.331497 6.337375 6.493736 6.138070 6.787768 22 C 9.200988 7.409583 7.556362 7.334692 7.902967 23 C 9.203195 7.604149 7.591236 7.529403 7.943137 24 C 8.334771 6.780066 6.573041 6.590072 6.879368 25 C 7.371514 5.594235 5.324934 5.230490 5.568356 26 C 3.217757 2.512152 1.526222 2.538037 3.004369 27 C 3.596453 3.566526 2.532743 3.629381 3.683203 28 C 4.231161 4.701403 3.806290 4.779444 4.687016 29 C 4.541343 5.063000 4.350544 5.133882 5.128779 30 C 4.241792 4.382731 3.848984 4.427801 4.661908 31 C 3.585083 3.107796 2.563065 3.125046 3.627285 32 H 3.130872 4.459239 5.201467 6.632940 7.612550 33 H 1.080515 2.856854 3.532136 4.814540 5.835171 34 H 4.351470 2.648787 1.924641 2.495955 3.085104 35 H 4.879910 2.752050 2.166737 1.092269 2.154949 36 H 8.142255 5.731530 5.869897 4.953887 5.684887 37 H 8.570733 6.485535 6.781898 6.303518 7.067791 38 H 10.029308 8.262029 8.512843 8.264402 8.883782 39 H 8.587127 7.243818 6.918263 7.065652 7.216564 40 H 6.837636 5.128038 4.621415 4.608456 4.789185 41 H 3.895079 3.805298 2.724306 3.871269 3.833708 42 H 5.364971 6.107475 5.433378 6.185747 6.097067 43 H 4.901132 5.065830 4.698200 5.102193 5.375193 44 H 2.739456 1.090525 2.189891 2.811051 4.229417 45 H 3.310252 1.090397 2.180601 2.759722 4.196316 46 H 6.013986 4.218063 2.779554 2.168797 1.091947 47 H 6.795740 4.716550 3.511108 2.172221 1.092441 48 H 5.800293 4.242883 2.824221 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735586 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035110 2.503617 3.719898 1.400048 22 C 5.973010 4.411852 3.775559 2.453674 2.420809 23 C 6.316787 5.203120 4.267287 1.435700 2.792613 24 C 5.538080 4.939007 3.764649 2.454370 2.420718 25 C 4.155347 3.756385 2.486704 3.720910 1.399619 26 C 3.866603 6.243162 5.750361 10.265589 6.752705 27 C 4.883014 7.242768 6.558773 10.508379 7.369651 28 C 6.138797 8.536363 7.912789 11.845060 8.751328 29 C 6.585602 8.990815 8.553174 12.888435 9.542914 30 C 5.873503 8.211968 7.955599 12.700156 9.081657 31 C 4.526805 6.845980 6.597999 11.456130 7.748366 32 H 6.799645 7.999901 7.096281 8.866478 7.171567 33 H 5.699182 7.612371 7.191527 11.226167 8.044369 34 H 2.462894 4.205584 3.185704 7.077234 3.780435 35 H 2.119923 4.266241 4.328776 9.791507 5.699085 36 H 3.490189 1.079737 2.208319 6.610866 2.939437 37 H 4.822912 2.753822 2.728975 4.585131 2.160759 38 H 6.860112 5.077917 4.649084 2.674429 3.403839 39 H 6.179639 5.875498 4.633399 2.675657 3.403791 40 H 3.777274 4.022337 2.685850 4.594619 2.150442 41 H 4.905380 7.146765 6.288540 9.751880 6.912499 42 H 7.650968 10.058720 9.631159 13.907535 10.615000 43 H 6.516475 8.769539 8.653840 13.590478 9.854894 44 H 3.359465 5.097889 4.953249 9.791502 6.061275 45 H 2.575755 3.926630 3.505862 8.032542 4.421635 46 H 2.771998 4.808298 4.204380 8.591975 5.104570 47 H 2.697881 4.501956 4.416661 9.466627 5.610873 48 H 3.440267 5.717013 5.413286 10.251236 6.539394 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008373 9.045999 9.003609 7.910636 6.707494 27 C 8.683863 9.587463 9.346246 8.140959 7.064474 28 C 10.067082 10.970989 10.707353 9.482122 8.429798 29 C 10.820955 11.824530 11.687965 10.518368 9.384627 30 C 10.294403 11.398307 11.424177 10.348658 9.125604 31 C 8.937423 10.065568 10.151218 9.126060 7.870814 32 H 7.926446 8.358600 8.084702 7.338367 6.851657 33 H 9.043237 9.999697 10.059165 9.171718 8.125496 34 H 5.098515 5.984120 5.823891 4.714528 3.533814 35 H 6.793270 8.061612 8.386632 7.535244 6.162736 36 H 2.942358 4.261479 5.271867 5.280236 4.280307 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245478 9.034175 8.660977 7.402977 6.428272 42 H 11.899079 12.891576 12.727153 11.537997 10.426078 43 H 11.020427 12.176492 12.285891 11.256879 10.001139 44 H 6.998495 8.151143 8.472256 7.719736 6.495239 45 H 5.339974 6.428715 6.725893 6.025092 4.851165 46 H 6.463403 7.450190 7.320489 6.160229 4.928936 47 H 6.816524 7.973380 8.115792 7.142575 5.826630 48 H 7.844923 8.947014 8.939306 7.825648 6.543501 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379017 2.720871 2.393842 1.384226 32 H 5.571975 5.508199 6.292251 7.062093 7.112990 33 H 3.039449 3.519037 3.894041 3.885993 3.446279 34 H 3.197160 3.608523 4.993065 5.876728 5.635442 35 H 2.757148 4.038901 4.997521 5.053974 4.097896 36 H 7.296657 8.317844 9.606329 10.030241 9.206815 37 H 8.305367 9.121405 10.489993 11.129284 10.478447 38 H 10.017186 10.603373 11.987683 12.810994 12.339057 39 H 8.138885 8.185045 9.473535 10.602761 10.574514 40 H 5.903059 6.145383 7.489164 8.493096 8.325129 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987476 4.922261 4.980831 4.053179 45 H 3.461189 4.469660 5.690331 6.120462 5.429147 46 H 3.332303 3.678797 4.772511 5.478569 5.250828 47 H 4.011280 4.743900 5.668821 5.992891 5.429103 48 H 2.669410 3.205992 3.958336 4.274004 3.879747 31 32 33 34 35 31 C 0.000000 32 H 6.416074 0.000000 33 H 2.987653 4.161772 0.000000 34 H 4.435529 4.999070 4.917493 0.000000 35 H 2.822258 7.126007 4.727875 3.497590 0.000000 36 H 7.843306 8.811907 8.542846 5.245349 5.211424 37 H 9.099603 8.383389 9.217227 5.628648 6.805510 38 H 10.991838 9.103718 10.832855 7.004678 8.928713 39 H 9.428030 7.388066 9.449312 5.000134 8.073208 40 H 7.128108 6.501714 7.550406 2.758978 5.623684 41 H 3.366856 5.163977 4.095523 3.167667 4.521611 42 H 3.386798 7.822904 4.648128 6.929940 6.061523 43 H 2.135387 7.906602 3.970819 6.557120 4.570426 44 H 2.817157 5.159666 2.705671 3.630506 2.567503 45 H 4.112119 4.598772 3.800787 2.535807 3.068471 46 H 4.260268 7.381401 6.168684 2.655961 3.061226 47 H 4.435386 8.581588 6.759706 3.899526 2.514259 48 H 3.079919 7.835957 5.637731 3.749934 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727128 2.458309 0.000000 39 H 6.290723 4.956590 4.301984 0.000000 40 H 4.746265 4.297257 4.956165 2.472959 0.000000 41 H 8.222494 8.794608 10.072382 7.344525 5.464481 42 H 11.094231 12.212380 13.882492 11.581772 9.514910 43 H 9.715164 11.120601 13.085372 11.535278 9.242366 44 H 5.988232 7.000934 8.947579 8.244587 6.076743 45 H 4.832416 5.444017 7.240911 6.600399 4.560036 46 H 5.819315 6.901117 8.477537 6.381339 4.040916 47 H 5.394055 7.007692 8.907840 7.553404 5.155212 48 H 6.714873 8.126430 9.937829 8.087016 5.700767 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469895 5.977609 4.533253 0.000000 45 H 4.538871 7.175541 6.084901 1.772509 0.000000 46 H 3.518084 6.438934 6.085558 4.762005 4.407700 47 H 4.912421 6.912920 6.010016 4.911739 4.850895 48 H 3.563369 5.175704 4.578552 4.426067 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5407405522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4982869902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000074 0.000004 0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000000086 0.000001016 0.000000959 2 9 0.000000445 0.000001629 0.000000963 3 9 -0.000000870 0.000000100 -0.000000430 4 8 -0.000000230 -0.000000042 -0.000000673 5 7 0.000001257 -0.000000292 0.000000185 6 7 0.000001232 -0.000001042 -0.000000209 7 7 0.000001714 -0.000000762 -0.000000182 8 7 0.000000384 0.000000155 0.000000592 9 7 -0.000000149 -0.000002946 -0.000001588 10 6 0.000001590 -0.000001551 0.000000104 11 6 0.000000873 -0.000000268 0.000000436 12 6 0.000000701 0.000000562 0.000000533 13 6 -0.000000121 0.000000346 0.000000083 14 6 -0.000000172 0.000001184 0.000000064 15 6 -0.000001284 0.000001131 0.000000033 16 6 -0.000000859 0.000000758 0.000000103 17 6 0.000000262 0.000000770 0.000000510 18 6 -0.000000668 0.000000034 0.000000167 19 6 -0.000000570 -0.000002209 -0.000001938 20 6 -0.000000345 -0.000000468 -0.000000562 21 6 0.000000152 -0.000000448 -0.000000078 22 6 0.000000611 -0.000001292 -0.000000464 23 6 -0.000000092 -0.000001723 -0.000000888 24 6 -0.000000343 -0.000001796 -0.000000983 25 6 -0.000000441 -0.000001126 -0.000000904 26 6 -0.000000333 0.000000734 0.000000255 27 6 -0.000000769 0.000000310 0.000000168 28 6 -0.000000711 0.000000506 -0.000000158 29 6 -0.000000540 0.000001103 0.000000524 30 6 -0.000000255 0.000001375 0.000000857 31 6 0.000000103 0.000001039 0.000000740 32 1 0.000001671 -0.000001817 -0.000000353 33 1 0.000001461 0.000000059 0.000000791 34 1 -0.000000222 -0.000000364 -0.000000033 35 1 -0.000000124 0.000001477 0.000000904 36 1 0.000000302 0.000000851 0.000000440 37 1 0.000000623 -0.000000327 -0.000000001 38 1 0.000000574 -0.000001337 -0.000000663 39 1 -0.000000839 -0.000001958 -0.000001486 40 1 -0.000000755 -0.000000877 -0.000000853 41 1 -0.000000663 -0.000000213 -0.000000343 42 1 -0.000000555 0.000001222 0.000000404 43 1 0.000000070 0.000001871 0.000001088 44 1 0.000001206 0.000000625 0.000000961 45 1 0.000000850 0.000000206 0.000000354 46 1 -0.000001393 0.000000725 -0.000000122 47 1 -0.000001515 0.000001602 0.000000360 48 1 -0.000001348 0.000001466 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002946 RMS 0.000000911 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 0.000000159 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= -4.03D-10 DEPred=-3.17D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00109 0.00272 0.00326 0.00498 Eigenvalues --- 0.00544 0.00635 0.00879 0.01019 0.01302 Eigenvalues --- 0.01504 0.01541 0.01651 0.01734 0.01898 Eigenvalues --- 0.01962 0.02002 0.02053 0.02086 0.02104 Eigenvalues --- 0.02139 0.02178 0.02211 0.02262 0.02303 Eigenvalues --- 0.02369 0.02438 0.02517 0.02689 0.02892 Eigenvalues --- 0.02951 0.03151 0.03487 0.04034 0.04119 Eigenvalues --- 0.04459 0.04822 0.04940 0.05305 0.05435 Eigenvalues --- 0.05569 0.06026 0.06137 0.06462 0.06995 Eigenvalues --- 0.07439 0.07695 0.07990 0.08810 0.09952 Eigenvalues --- 0.11321 0.12670 0.13064 0.13437 0.14012 Eigenvalues --- 0.14133 0.14523 0.14731 0.14798 0.15154 Eigenvalues --- 0.15436 0.15661 0.15821 0.16013 0.16099 Eigenvalues --- 0.16205 0.16468 0.16850 0.18389 0.18730 Eigenvalues --- 0.19790 0.20362 0.20929 0.21038 0.21349 Eigenvalues --- 0.21779 0.22119 0.22750 0.23046 0.23377 Eigenvalues --- 0.23877 0.24357 0.24758 0.25494 0.26075 Eigenvalues --- 0.27178 0.27647 0.28869 0.29258 0.30062 Eigenvalues --- 0.30547 0.31312 0.32003 0.32645 0.33097 Eigenvalues --- 0.33589 0.34092 0.34293 0.34499 0.34708 Eigenvalues --- 0.34958 0.35140 0.35387 0.35482 0.35592 Eigenvalues --- 0.35672 0.35803 0.36225 0.36305 0.36380 Eigenvalues --- 0.37433 0.37654 0.38305 0.38819 0.39848 Eigenvalues --- 0.40475 0.41585 0.42118 0.43916 0.44604 Eigenvalues --- 0.45157 0.45421 0.46197 0.47104 0.47676 Eigenvalues --- 0.48108 0.49581 0.49683 0.50468 0.51903 Eigenvalues --- 0.52345 0.52932 0.53396 0.55154 0.58321 Eigenvalues --- 0.61709 0.64251 1.23300 Eigenvalue 1 is 6.46D-07 Eigenvector: D32 D57 D59 D35 D58 1 -0.21927 -0.20421 -0.19907 -0.19871 -0.19688 D60 D54 D38 D62 D61 1 -0.19371 -0.19064 -0.18910 -0.18858 -0.18639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-2.07418408D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.69327 0.16467 0.03041 -0.00940 0.12105 Iteration 1 RMS(Cart)= 0.00006302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 -0.00001 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 -0.00001 -0.00001 2.78687 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 -0.00001 0.00000 2.20985 A15 1.95463 0.00000 0.00000 -0.00001 -0.00001 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00001 0.00001 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 -0.00001 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 -0.00001 -0.00001 1.86881 A24 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00001 0.00001 1.92732 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 -0.00001 -0.00001 1.92678 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00001 0.00001 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 -0.00001 -0.00001 2.08169 A47 2.20850 0.00000 0.00000 0.00001 0.00001 2.20851 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 0.00000 -0.00001 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09359 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07588 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14760 A84 3.14093 0.00000 0.00000 0.00001 0.00001 3.14094 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 3.12810 0.00000 0.00000 0.00001 0.00001 3.12811 D3 0.00819 0.00000 0.00000 0.00000 0.00001 0.00819 D4 -3.11231 0.00000 0.00000 0.00002 0.00002 -3.11229 D5 1.24831 0.00000 0.00000 0.00000 0.00000 1.24831 D6 -0.86633 0.00000 0.00000 -0.00001 -0.00001 -0.86634 D7 -2.96653 0.00000 0.00000 -0.00001 -0.00001 -2.96655 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00556 D9 3.08553 0.00000 0.00000 -0.00001 0.00000 3.08552 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 -0.00001 3.14110 D12 -3.08009 0.00000 0.00000 0.00002 0.00001 -3.08008 D13 0.06785 0.00000 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-0.00001 -0.00002 -0.00002 2.04193 D51 -1.06656 0.00000 0.00000 -0.00003 -0.00003 -1.06659 D52 -2.13224 0.00000 0.00000 0.00000 -0.00001 -2.13225 D53 1.04243 0.00000 0.00000 -0.00001 -0.00002 1.04241 D54 1.00525 0.00000 0.00000 0.00000 0.00001 1.00526 D55 3.10225 0.00000 0.00001 0.00000 0.00001 3.10226 D56 -1.08952 0.00000 0.00000 0.00001 0.00001 -1.08951 D57 -1.13325 0.00000 0.00000 0.00001 0.00001 -1.13324 D58 0.96374 0.00000 0.00000 0.00001 0.00001 0.96376 D59 3.05516 0.00000 0.00000 0.00001 0.00002 3.05517 D60 3.08315 0.00000 0.00000 0.00001 0.00001 3.08316 D61 -1.10304 0.00000 0.00000 0.00001 0.00001 -1.10302 D62 0.98837 0.00000 0.00000 0.00001 0.00002 0.98839 D63 2.36830 0.00000 0.00000 -0.00002 -0.00002 2.36829 D64 -0.78807 0.00000 0.00001 -0.00001 0.00000 -0.78807 D65 -1.76649 0.00000 0.00000 -0.00002 -0.00001 -1.76651 D66 1.36032 0.00000 0.00001 -0.00001 0.00000 1.36032 D67 0.30831 0.00000 0.00000 -0.00002 -0.00001 0.30830 D68 -2.84807 0.00000 0.00001 0.00000 0.00000 -2.84806 D69 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 -0.00002 -0.00002 3.10376 D72 -0.02666 0.00000 0.00000 -0.00001 -0.00001 -0.02667 D73 2.83219 0.00000 -0.00002 -0.00005 -0.00008 2.83212 D74 -0.30761 0.00000 -0.00002 -0.00005 -0.00007 -0.30768 D75 -0.32107 0.00000 -0.00002 -0.00006 -0.00008 -0.32115 D76 2.82232 0.00000 -0.00002 -0.00005 -0.00007 2.82224 D77 3.13160 0.00000 0.00000 0.00001 0.00001 3.13162 D78 -0.02915 0.00000 0.00000 0.00001 0.00001 -0.02914 D79 -0.01177 0.00000 0.00000 0.00001 0.00000 -0.01176 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 -0.00001 0.00000 -3.13524 D82 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D94 0.00209 0.00000 0.00000 0.00001 0.00001 0.00209 D95 -0.00456 0.00000 0.00000 0.00001 0.00001 -0.00455 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 -0.00001 -0.00001 -3.13565 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 -0.00002 -0.00001 -3.10888 D102 0.02626 0.00000 0.00000 -0.00001 -0.00001 0.02625 D103 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00142 D104 3.13655 0.00000 0.00000 -0.00001 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00001 0.00001 -0.02329 D106 3.10759 0.00000 0.00000 0.00002 0.00002 3.10761 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00001 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-9.262271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992114 7.926222 6.673688 2 9 0 -2.014860 10.809333 2.836314 3 9 0 2.403621 9.481257 -0.007241 4 8 0 1.073299 8.394752 4.462075 5 7 0 1.118697 11.163820 5.087825 6 7 0 2.143192 10.900642 5.930183 7 7 0 2.713901 12.533175 4.472677 8 7 0 -0.509859 7.358281 6.485073 9 7 0 3.787473 4.284669 11.983294 10 6 0 3.070898 11.746311 5.522214 11 6 0 1.479636 12.132279 4.227428 12 6 0 -0.105635 10.394865 5.142211 13 6 0 -0.065322 9.168653 4.189093 14 6 0 -1.364297 8.316381 4.369061 15 6 0 -1.369617 7.100451 3.431401 16 6 0 -1.497295 7.857330 5.797618 17 6 0 -2.208375 7.236621 8.038626 18 6 0 -0.889769 7.008711 7.764419 19 6 0 2.997257 4.747651 11.271921 20 6 0 0.110841 6.432138 8.681605 21 6 0 -0.107422 6.402978 10.064226 22 6 0 0.833303 5.848556 10.917178 23 6 0 2.017903 5.320004 10.391855 24 6 0 2.251802 5.352160 9.012983 25 6 0 1.301796 5.905396 8.168665 26 6 0 0.057833 9.654031 2.747358 27 6 0 1.183289 9.331039 1.991507 28 6 0 1.306182 9.807535 0.696438 29 6 0 0.343077 10.607131 0.103603 30 6 0 -0.785368 10.935794 0.846424 31 6 0 -0.906451 10.458276 2.140023 32 1 0 4.037418 11.801915 6.002527 33 1 0 0.820451 12.508977 3.458609 34 1 0 0.916298 7.957465 5.317675 35 1 0 -2.220463 8.952038 4.132471 36 1 0 -2.756624 7.023032 8.943964 37 1 0 -1.010426 6.831547 10.484965 38 1 0 0.659080 5.831350 11.986842 39 1 0 3.170973 4.943469 8.609100 40 1 0 1.477042 5.927063 7.099578 41 1 0 1.959058 8.713537 2.423711 42 1 0 0.474385 10.962653 -0.911091 43 1 0 -1.570773 11.558053 0.434431 44 1 0 -0.944932 11.045787 4.894975 45 1 0 -0.214940 10.059254 6.173902 46 1 0 -0.487710 6.482563 3.612509 47 1 0 -2.263834 6.495542 3.598398 48 1 0 -1.361983 7.422321 2.387644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898244 0.000000 3 F 8.727366 5.419647 0.000000 4 O 4.651702 4.243823 4.788010 0.000000 5 N 5.467702 3.874808 5.517404 2.839253 0.000000 6 N 5.980915 5.183605 6.110277 3.095076 1.352190 7 N 7.656831 5.292494 5.429561 4.451767 2.190483 8 N 2.553375 5.242922 7.426004 2.770050 4.368823 9 N 9.349632 12.645376 13.141251 8.990453 10.099137 10 C 7.258036 5.827256 6.012536 4.043172 2.083045 11 C 6.608453 3.987090 5.080757 3.766866 1.344794 12 C 4.095287 3.022265 5.800682 2.419282 1.446803 13 C 4.035215 2.884881 4.878793 1.403532 2.488033 14 C 2.848389 2.997892 5.891194 2.440629 3.845749 15 C 3.718443 3.811336 5.632924 2.950482 5.044444 16 C 1.733993 4.213255 7.179879 2.946260 4.275522 17 C 1.718386 6.313934 9.541744 4.990227 5.932918 18 C 2.539956 6.324301 8.795374 4.084143 5.335075 19 C 8.192657 11.533637 12.246589 7.960965 9.107099 20 C 3.986521 7.605647 9.489469 4.752116 6.026594 21 C 4.705047 8.677384 10.826615 6.061795 6.995252 22 C 6.079286 9.900591 11.619180 6.943274 7.893975 23 C 6.761465 10.172616 11.207409 6.746009 7.943015 24 C 6.292595 9.280969 9.921539 5.599732 7.103955 25 C 4.975576 7.967608 8.991454 4.470784 6.097222 26 C 5.263418 2.374594 3.622208 2.357373 2.980382 27 C 6.428866 3.623150 2.346651 2.644322 3.598672 28 C 7.598829 4.075781 1.343873 4.028674 4.599884 29 C 7.840714 3.615033 2.350685 4.942077 5.074835 30 C 6.919845 2.342500 3.607503 4.794213 4.654776 31 C 5.596017 1.355225 4.064713 3.683676 3.645346 32 H 8.055171 6.902188 6.646206 4.771557 3.124545 33 H 6.773036 3.363782 4.866789 4.242372 2.133715 34 H 4.137081 4.783513 5.734876 0.973612 3.220948 35 H 2.847021 2.274169 6.228920 3.356795 4.117605 36 H 2.454661 7.224242 10.620502 6.052871 6.858137 37 H 4.432971 8.679489 11.347382 6.562067 7.240917 38 H 6.778592 10.754648 12.657934 7.960196 8.731720 39 H 7.115214 9.727604 9.768402 5.788730 7.436664 40 H 4.914405 7.362429 7.999858 3.634407 5.621315 41 H 6.572387 4.511610 2.587771 2.245244 3.715857 42 H 8.874988 4.501433 2.594885 5.985293 6.036771 43 H 7.357903 2.554767 4.505992 5.763637 5.389131 44 H 4.133577 2.332111 6.139405 3.359859 2.075979 45 H 3.537273 3.865466 6.737765 2.713020 2.044069 46 H 4.210346 4.653559 5.518565 2.610551 5.164423 47 H 3.469099 4.387660 6.610618 3.935657 5.954219 48 H 4.613179 3.478420 4.914720 3.343574 5.238660 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460370 6.420427 0.000000 9 N 9.116738 11.207130 7.625259 0.000000 10 C 1.319937 1.359459 5.744886 9.896218 0.000000 11 C 2.203771 1.320709 5.643235 11.272290 2.087475 12 C 2.435966 3.601448 3.344774 9.964496 3.472919 13 C 3.302834 4.373157 2.957462 9.972306 4.272869 14 C 4.627957 5.867178 2.474980 10.038524 5.724084 15 C 5.746755 6.875599 3.182856 10.375889 6.758231 16 C 4.746837 6.430642 1.302564 8.885677 6.005697 17 C 6.066854 8.062150 2.305056 7.760452 7.385144 18 C 5.264068 7.371683 1.379586 6.862645 6.569568 19 C 8.192857 10.340425 6.482991 1.159674 9.057914 20 C 5.627460 7.855803 2.463283 5.387986 6.854497 21 C 6.510342 8.763823 3.726244 4.831175 7.699532 22 C 7.218691 9.473772 4.871027 3.508484 8.300360 23 C 7.146030 9.356865 5.080069 2.595375 8.131398 24 C 6.348315 8.508518 4.247543 3.510066 7.330863 25 C 5.538162 7.718926 2.868353 4.832881 6.652046 26 C 4.004140 4.280291 4.423036 11.315598 4.599567 27 C 4.347210 4.330432 5.191402 11.492755 4.675734 28 C 5.411797 4.865261 6.542563 12.808276 5.491920 29 C 6.105374 5.330971 7.211496 13.891164 6.172525 30 C 5.867052 5.286418 6.683477 13.754207 6.114796 31 C 4.884805 4.780526 5.352262 12.531413 5.377504 32 H 2.098957 2.151018 6.376242 9.609424 1.080719 33 H 3.231882 2.148039 6.120365 12.211171 3.147163 34 H 3.246957 4.988238 1.937979 8.134097 4.363427 35 H 5.105909 6.106408 3.316770 10.932293 6.143114 36 H 6.937358 8.959951 3.347609 7.717600 8.244862 37 H 6.873782 9.084425 4.065360 5.634839 8.089562 38 H 8.036382 10.276158 5.828156 3.489853 9.088182 39 H 6.612174 8.655781 4.887876 3.492746 7.471114 40 H 5.152449 7.216034 2.524634 5.646789 6.236353 41 H 4.136747 4.399736 4.942360 10.693156 4.476005 42 H 7.042144 6.038785 8.286343 14.894199 6.981648 43 H 6.665509 5.967974 7.441363 14.662508 6.889563 44 H 3.260250 3.972117 4.039233 10.879000 4.124446 45 H 2.515575 4.194348 2.734786 9.116697 3.750679 46 H 5.640273 6.899283 3.003164 9.652873 6.634584 47 H 6.653120 7.873704 3.486207 10.574154 7.728583 48 H 6.077380 6.861561 4.185587 11.333060 6.940666 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342371 1.553595 0.000000 14 C 4.761207 2.549919 1.563999 0.000000 15 C 5.837054 3.921440 2.559833 1.535487 0.000000 16 C 5.440845 2.967382 2.521401 1.506383 2.487599 17 C 7.217625 4.773388 4.810855 3.917149 4.684930 18 C 6.661481 4.353950 4.257702 3.669283 4.360472 19 C 10.317983 8.893386 8.893318 8.911143 9.277877 20 C 7.362397 5.317647 5.263289 4.931982 5.495729 21 C 8.331377 6.337302 6.493683 6.138057 6.787781 22 C 9.200851 7.409505 7.556302 7.334674 7.902971 23 C 9.203096 7.604104 7.591192 7.529383 7.943123 24 C 8.334733 6.780063 6.573021 6.590053 6.879335 25 C 7.371502 5.594248 5.324928 5.230477 5.568328 26 C 3.217739 2.512147 1.526223 2.538047 3.004380 27 C 3.596402 3.566509 2.532742 3.629392 3.683226 28 C 4.231124 4.701392 3.806288 4.779451 4.687028 29 C 4.541340 5.063000 4.350544 5.133887 5.128779 30 C 4.241817 4.382742 3.848985 4.427804 4.661900 31 C 3.585102 3.107806 2.563066 3.125051 3.627281 32 H 3.130872 4.459240 5.201451 6.632925 7.612522 33 H 1.080514 2.856855 3.532133 4.814551 5.835177 34 H 4.351443 2.648784 1.924644 2.495958 3.085111 35 H 4.879927 2.752058 2.166739 1.092270 2.154950 36 H 8.142236 5.731520 5.869889 4.953894 5.684903 37 H 8.570585 6.485437 6.781835 6.303510 7.067821 38 H 10.029134 8.261927 8.512770 8.264383 8.883794 39 H 8.587121 7.243838 6.918255 7.065631 7.216515 40 H 6.837686 5.128100 4.621441 4.608446 4.789137 41 H 3.895001 3.805268 2.724301 3.871280 3.833740 42 H 5.364973 6.107477 5.433378 6.185751 6.097065 43 H 4.901179 5.065849 4.698202 5.102194 5.375176 44 H 2.739455 1.090525 2.189890 2.811070 4.229431 45 H 3.310254 1.090398 2.180601 2.759724 4.196320 46 H 6.013973 4.218066 2.779558 2.168794 1.091946 47 H 6.795738 4.716556 3.511110 2.172221 1.092440 48 H 5.800285 4.242884 2.824221 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.226556 1.365963 0.000000 19 C 7.735574 6.614210 5.702976 0.000000 20 C 3.596478 2.537593 1.474750 4.228313 0.000000 21 C 4.717079 3.035131 2.503615 3.719901 1.400046 22 C 5.973002 4.411870 3.775556 2.453677 2.420807 23 C 6.316776 5.203128 4.267283 1.435701 2.792612 24 C 5.538066 4.939003 3.764643 2.454371 2.420719 25 C 4.155336 3.756377 2.486699 3.720908 1.399621 26 C 3.866606 6.243163 5.750354 10.265522 6.752680 27 C 4.883014 7.242763 6.558757 10.508283 7.369612 28 C 6.138795 8.536359 7.912773 11.844957 8.751287 29 C 6.585604 8.990819 8.553166 12.888348 9.542883 30 C 5.873508 8.211978 7.955598 12.700093 9.081639 31 C 4.526810 6.845989 6.598000 11.456078 7.748352 32 H 6.799617 7.999846 7.096214 8.866290 7.171470 33 H 5.699186 7.612363 7.191507 11.226064 8.044327 34 H 2.462885 4.205565 3.185682 7.077171 3.780398 35 H 2.119922 4.266245 4.328777 9.791487 5.699078 36 H 3.490195 1.079738 2.208320 6.610891 2.939446 37 H 4.822914 2.753860 2.728977 4.585133 2.160757 38 H 6.860106 5.077943 4.649083 2.674432 3.403837 39 H 6.179623 5.875489 4.633393 2.675657 3.403792 40 H 3.777262 4.022319 2.685846 4.594618 2.150445 41 H 4.905375 7.146750 6.288514 9.751765 6.912447 42 H 7.650969 10.058725 9.631151 13.907441 10.614969 43 H 6.516481 8.769554 8.653844 13.590425 9.854883 44 H 3.359483 5.097899 4.953256 9.791467 6.061269 45 H 2.575751 3.926606 3.505845 8.032505 4.421615 46 H 2.771993 4.808305 4.204383 8.591944 5.104561 47 H 2.697891 4.501988 4.416687 9.466634 5.610891 48 H 3.440270 5.717032 5.413295 10.251205 6.539390 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788416 2.425799 1.398939 0.000000 25 C 2.413841 2.788734 2.407918 1.386166 0.000000 26 C 8.008321 9.045935 9.003555 7.910603 6.707479 27 C 8.683793 9.587376 9.346167 8.140904 7.064443 28 C 10.067012 10.970900 10.707268 9.482061 8.429762 29 C 10.820899 11.824456 11.687895 10.518317 9.384598 30 C 10.294363 11.398253 11.424127 10.348626 9.125589 31 C 8.937386 10.065520 10.151178 9.126037 7.870806 32 H 7.926262 8.358387 8.084542 7.338298 6.851622 33 H 9.043138 9.999581 10.059082 9.171688 8.125490 34 H 5.098449 5.984047 5.823834 4.714497 3.533800 35 H 6.793259 8.061596 8.386615 7.535229 6.162726 36 H 2.942401 4.261519 5.271888 5.280237 4.280300 37 H 1.084486 2.133640 3.385884 3.872654 3.401377 38 H 2.147263 1.083897 2.156817 3.407378 3.872601 39 H 3.872393 3.407507 2.156285 1.083986 2.147815 40 H 3.395019 3.872290 3.391186 2.142868 1.083572 41 H 8.245391 9.034070 8.660880 7.402909 6.428230 42 H 11.899022 12.891500 12.727079 11.537942 10.426046 43 H 11.020397 12.176449 12.285852 11.256853 10.001128 44 H 6.998447 8.151090 8.472230 7.719747 6.495264 45 H 5.339900 6.428643 6.725861 6.025108 4.851196 46 H 6.463404 7.450183 7.320463 6.160183 4.928895 47 H 6.816568 7.973417 8.115801 7.142550 5.826605 48 H 7.844927 8.947008 8.939282 7.825607 6.543469 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405870 1.385408 0.000000 29 C 2.824748 2.428693 1.385056 0.000000 30 C 2.442838 2.786049 2.381186 1.390393 0.000000 31 C 1.394815 2.379019 2.720872 2.393843 1.384227 32 H 5.571950 5.508135 6.292200 7.062079 7.113004 33 H 3.039438 3.518995 3.894010 3.885996 3.446313 34 H 3.197159 3.608515 4.993055 5.876722 5.635441 35 H 2.757166 4.038923 4.997541 5.053993 4.097913 36 H 7.296660 8.317840 9.606327 10.030249 9.206829 37 H 8.305309 9.121331 10.489920 11.129226 10.478405 38 H 10.017108 10.603270 11.987577 12.810906 12.338991 39 H 8.138860 8.184998 9.473478 10.602714 10.574485 40 H 5.903072 6.145383 7.489156 8.493090 8.325132 41 H 2.145677 1.081631 2.146287 3.402939 3.867575 42 H 3.907718 3.404378 2.147169 1.083163 2.162536 43 H 3.409881 3.868971 3.377844 2.162527 1.083423 44 H 2.748597 3.987457 4.922245 4.980827 4.053187 45 H 3.461187 4.469650 5.690324 6.120464 5.429156 46 H 3.332313 3.678818 4.772521 5.478567 5.250819 47 H 4.011291 4.743923 5.668834 5.992891 5.429094 48 H 2.669420 3.206017 3.958349 4.274002 3.879734 31 32 33 34 35 31 C 0.000000 32 H 6.416084 0.000000 33 H 2.987680 4.161770 0.000000 34 H 4.435531 4.999021 4.917476 0.000000 35 H 2.822273 7.126008 4.727902 3.497593 0.000000 36 H 7.843319 8.811855 8.542843 5.245331 5.211429 37 H 9.099562 8.383171 9.217103 5.628574 6.805501 38 H 10.991778 9.103453 10.832705 7.004593 8.928696 39 H 9.428013 7.388047 9.449308 5.000121 8.073191 40 H 7.128121 6.501764 7.550454 2.759011 5.623677 41 H 3.366858 5.163872 4.095461 3.167652 4.521630 42 H 3.386799 7.822894 4.648135 6.929933 6.061543 43 H 2.135387 7.906640 3.970876 6.557120 4.570439 44 H 2.817164 5.159672 2.705670 3.630509 2.567524 45 H 4.112126 4.598781 3.800788 2.535812 3.068467 46 H 4.260264 7.381360 6.168682 2.655968 3.061225 47 H 4.435381 8.581562 6.759715 3.899535 2.514257 48 H 3.079910 7.835927 5.637734 3.749937 2.474154 36 37 38 39 40 36 H 0.000000 37 H 2.336783 0.000000 38 H 4.727182 2.458309 0.000000 39 H 6.290717 4.956592 4.301986 0.000000 40 H 4.746244 4.297258 4.956165 2.472957 0.000000 41 H 8.222479 8.794517 10.072260 7.344466 5.464477 42 H 11.094239 12.212322 13.882402 11.581718 9.514900 43 H 9.715184 11.120570 13.085319 11.535254 9.242370 44 H 5.988247 7.000864 8.947502 8.244616 6.076806 45 H 4.832395 5.443910 7.240812 6.600443 4.560118 46 H 5.819320 6.901135 8.477539 6.381276 4.040851 47 H 5.394086 7.007762 8.907894 7.553356 5.155151 48 H 6.714892 8.126451 9.937831 8.086959 5.700718 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519445 0.000000 44 H 4.469865 5.977607 4.533271 0.000000 45 H 4.538849 7.175544 6.084916 1.772510 0.000000 46 H 3.518119 6.438928 6.085541 4.762016 4.407704 47 H 4.912454 6.912917 6.009995 4.911756 4.850900 48 H 3.563405 5.175699 4.578528 4.426076 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774202 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321894 0.0729809 0.0655231 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5452889404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5028352713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000085 0.000011 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3625 148. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2782 372. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 0.000001034 -0.000000055 2 9 0.000000142 0.000001735 0.000001911 3 9 -0.000001397 0.000000164 0.000000034 4 8 -0.000001160 0.000000384 -0.000000895 5 7 0.000004074 -0.000000657 0.000003219 6 7 -0.000000567 -0.000000131 -0.000000021 7 7 0.000002948 -0.000000893 0.000002584 8 7 -0.000001023 -0.000000673 0.000001972 9 7 0.000000170 -0.000002854 -0.000000875 10 6 0.000001505 -0.000001270 -0.000002227 11 6 0.000000761 0.000000403 -0.000001524 12 6 -0.000001200 0.000000167 0.000000921 13 6 0.000002721 -0.000001335 -0.000001135 14 6 -0.000000801 0.000002907 0.000000455 15 6 -0.000000567 0.000001567 0.000000310 16 6 -0.000001102 0.000000755 0.000001867 17 6 0.000000812 0.000000741 0.000000503 18 6 -0.000000730 0.000000575 -0.000003069 19 6 -0.000001319 -0.000002444 -0.000003151 20 6 0.000001587 -0.000001107 -0.000001609 21 6 -0.000000471 -0.000000543 0.000001313 22 6 0.000001122 -0.000001756 0.000000259 23 6 0.000000500 -0.000001679 -0.000001693 24 6 0.000000522 -0.000001686 0.000000442 25 6 -0.000001345 -0.000000922 -0.000001416 26 6 -0.000003091 0.000000381 0.000000453 27 6 -0.000001326 0.000000114 0.000000674 28 6 0.000000616 0.000000885 -0.000001611 29 6 -0.000000496 0.000000923 0.000000462 30 6 -0.000000592 0.000001612 0.000001467 31 6 0.000001983 -0.000000159 -0.000000381 32 1 0.000001166 -0.000001950 -0.000000572 33 1 0.000000711 0.000000168 0.000000387 34 1 -0.000000336 -0.000000466 0.000000087 35 1 0.000000284 0.000001273 0.000000659 36 1 0.000000892 0.000001264 0.000000407 37 1 0.000000291 -0.000000156 -0.000000309 38 1 0.000000393 -0.000001543 -0.000000782 39 1 -0.000001261 -0.000001728 -0.000001084 40 1 -0.000001103 -0.000000709 -0.000000217 41 1 -0.000000582 -0.000000364 -0.000000719 42 1 -0.000000681 0.000001156 0.000000459 43 1 0.000000047 0.000002078 0.000001044 44 1 0.000001375 0.000000530 0.000001049 45 1 0.000001297 0.000000744 -0.000000158 46 1 -0.000001240 0.000000410 -0.000000205 47 1 -0.000001718 0.000001496 0.000000354 48 1 -0.000001567 0.000001558 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004074 RMS 0.000001300 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 0.000002184 RMS 0.000000600 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= 3.77D-10 DEPred=-9.26D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00194 0.00354 0.00420 0.00573 Eigenvalues --- 0.00581 0.00863 0.01046 0.01161 0.01378 Eigenvalues --- 0.01514 0.01595 0.01691 0.01843 0.01921 Eigenvalues --- 0.01954 0.01989 0.02082 0.02095 0.02119 Eigenvalues --- 0.02169 0.02178 0.02213 0.02254 0.02305 Eigenvalues --- 0.02416 0.02474 0.02570 0.02659 0.02868 Eigenvalues --- 0.03095 0.03304 0.03365 0.03886 0.04528 Eigenvalues --- 0.04871 0.04964 0.05149 0.05263 0.05411 Eigenvalues --- 0.05549 0.05798 0.06130 0.06391 0.07155 Eigenvalues --- 0.07515 0.07557 0.07723 0.08297 0.10387 Eigenvalues --- 0.11653 0.12002 0.13320 0.13756 0.14107 Eigenvalues --- 0.14301 0.14484 0.14706 0.15356 0.15363 Eigenvalues --- 0.15534 0.15705 0.15844 0.16162 0.16185 Eigenvalues --- 0.16405 0.16885 0.17918 0.18505 0.18877 Eigenvalues --- 0.19885 0.20559 0.21061 0.21318 0.21410 Eigenvalues --- 0.22006 0.22457 0.22906 0.23237 0.23434 Eigenvalues --- 0.23998 0.24289 0.24481 0.25908 0.26768 Eigenvalues --- 0.27577 0.27884 0.28616 0.28865 0.29730 Eigenvalues --- 0.30419 0.30909 0.31801 0.32744 0.33413 Eigenvalues --- 0.33691 0.34052 0.34340 0.34558 0.34983 Eigenvalues --- 0.35004 0.35240 0.35529 0.35540 0.35636 Eigenvalues --- 0.35819 0.35934 0.36050 0.36254 0.36576 Eigenvalues --- 0.37301 0.37487 0.38281 0.38478 0.39444 Eigenvalues --- 0.39907 0.41159 0.41887 0.43640 0.44161 Eigenvalues --- 0.44522 0.45255 0.46259 0.46858 0.47182 Eigenvalues --- 0.48015 0.48626 0.49476 0.50012 0.51221 Eigenvalues --- 0.51908 0.52367 0.52739 0.54033 0.57752 Eigenvalues --- 0.59412 0.64239 1.20569 Eigenvalue 1 is 1.68D-06 Eigenvector: D33 D35 D30 D36 D34 1 0.20297 0.19107 0.18871 0.18379 0.17962 D55 D32 D54 D38 D31 1 0.17687 0.17681 0.17434 0.17189 0.16536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-1.82923442D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.20591 0.78701 0.08703 0.02145 -0.10140 Iteration 1 RMS(Cart)= 0.00010290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27678 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56100 0.00000 0.00000 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 -0.00002 -0.00002 2.65227 R6 1.83986 0.00000 0.00000 -0.00002 -0.00002 1.83984 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54129 0.00000 0.00000 0.00001 0.00001 2.54131 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 -0.00001 2.56900 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 -0.00001 -0.00002 2.46147 R14 2.60704 0.00000 -0.00001 -0.00001 -0.00002 2.60702 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 -0.00001 -0.00001 2.06054 R21 2.95553 0.00000 0.00000 0.00002 0.00002 2.95555 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00002 0.00002 2.90167 R24 2.84665 0.00000 0.00000 0.00001 0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06413 R29 2.58130 0.00000 0.00000 -0.00002 -0.00002 2.58128 R30 2.04041 0.00000 0.00000 -0.00001 -0.00001 2.04040 R31 2.78687 0.00000 0.00000 0.00001 0.00001 2.78688 R32 2.71308 0.00000 0.00000 -0.00002 -0.00003 2.71306 R33 2.64570 0.00000 0.00000 0.00002 0.00003 2.64573 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00002 0.00002 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63582 0.00000 0.00000 0.00001 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00002 0.00002 2.61806 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00001 0.00001 2.61738 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 2.61581 0.00000 0.00000 0.00000 -0.00001 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 -0.00001 -0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00003 0.00003 1.86271 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.11098 0.00000 0.00000 -0.00002 -0.00002 2.11096 A5 2.25742 0.00000 0.00000 0.00002 0.00002 2.25744 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00001 0.00000 1.92903 A13 2.14428 0.00000 0.00000 -0.00002 -0.00002 2.14426 A14 2.20985 0.00000 0.00000 0.00001 0.00002 2.20987 A15 1.95462 0.00000 0.00001 -0.00001 0.00000 1.95462 A16 1.90236 0.00000 0.00000 -0.00001 -0.00002 1.90235 A17 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85873 A18 1.93050 0.00000 0.00000 0.00002 0.00002 1.93052 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89766 0.00000 0.00000 -0.00002 -0.00002 1.89764 A21 1.91445 0.00000 0.00000 0.00003 0.00003 1.91448 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86881 0.00000 0.00001 -0.00003 -0.00002 1.86879 A24 1.91554 0.00000 -0.00001 0.00000 -0.00001 1.91553 A25 1.90775 0.00000 0.00000 0.00001 0.00001 1.90776 A26 1.92732 0.00000 -0.00001 -0.00001 -0.00002 1.92731 A27 1.94350 0.00000 0.00000 -0.00003 -0.00003 1.94347 A28 1.92678 0.00000 0.00001 0.00000 0.00000 1.92678 A29 1.88490 0.00000 0.00000 0.00003 0.00003 1.88493 A30 1.91504 0.00000 0.00000 0.00002 0.00002 1.91506 A31 1.90272 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A33 1.92199 0.00000 0.00000 -0.00002 -0.00002 1.92196 A34 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A35 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A36 1.89908 0.00000 0.00000 0.00001 0.00001 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 -0.00001 -0.00001 -0.00002 2.14494 A41 2.15355 0.00000 0.00000 0.00002 0.00002 2.15357 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A44 2.24653 0.00000 0.00000 -0.00001 -0.00001 2.24652 A45 1.99293 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08169 0.00000 0.00001 -0.00001 0.00000 2.08169 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20850 A48 2.11362 0.00000 0.00000 0.00000 -0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00001 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 -0.00002 -0.00002 2.09984 A56 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A57 2.09193 0.00000 0.00000 0.00000 -0.00001 2.09193 A58 2.09359 0.00000 0.00000 0.00001 0.00001 2.09360 A59 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A60 2.08858 0.00000 0.00000 0.00001 0.00001 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 -0.00001 -0.00001 2.09979 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08480 A65 2.09220 0.00000 0.00000 0.00001 0.00001 2.09222 A66 2.09877 0.00000 0.00000 0.00000 0.00001 2.09878 A67 2.13993 0.00000 0.00000 0.00001 0.00001 2.13994 A68 2.04403 0.00000 0.00000 -0.00001 -0.00001 2.04402 A69 2.09314 0.00000 0.00000 0.00001 0.00001 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A74 2.13766 0.00000 0.00000 -0.00001 -0.00001 2.13765 A75 2.06252 0.00000 0.00000 0.00001 0.00001 2.06252 A76 2.10152 0.00000 0.00000 -0.00001 -0.00001 2.10151 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 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-0.03069 D49 -3.13926 0.00000 0.00001 0.00000 0.00001 -3.13926 D50 2.04193 0.00000 0.00002 0.00007 0.00008 2.04202 D51 -1.06659 0.00000 0.00002 0.00002 0.00004 -1.06655 D52 -2.13225 0.00000 0.00001 0.00006 0.00007 -2.13218 D53 1.04241 0.00000 0.00001 0.00002 0.00003 1.04244 D54 1.00526 0.00000 0.00000 -0.00011 -0.00012 1.00515 D55 3.10226 0.00000 0.00000 -0.00011 -0.00012 3.10214 D56 -1.08951 0.00000 -0.00001 -0.00010 -0.00011 -1.08962 D57 -1.13324 0.00000 -0.00001 -0.00011 -0.00011 -1.13336 D58 0.96376 0.00000 -0.00001 -0.00011 -0.00011 0.96364 D59 3.05517 0.00000 -0.00001 -0.00010 -0.00011 3.05506 D60 3.08316 0.00000 -0.00001 -0.00010 -0.00011 3.08306 D61 -1.10302 0.00000 -0.00001 -0.00010 -0.00011 -1.10313 D62 0.98839 0.00000 -0.00001 -0.00009 -0.00010 0.98829 D63 2.36829 0.00000 0.00001 0.00000 0.00002 2.36830 D64 -0.78807 0.00000 0.00000 -0.00003 -0.00002 -0.78809 D65 -1.76651 0.00000 0.00001 -0.00002 -0.00001 -1.76651 D66 1.36032 0.00000 0.00000 -0.00005 -0.00004 1.36028 D67 0.30830 0.00000 0.00001 -0.00002 -0.00001 0.30828 D68 -2.84806 0.00000 0.00000 -0.00005 -0.00005 -2.84811 D69 -0.01462 0.00000 0.00000 0.00003 0.00003 -0.01459 D70 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10376 0.00000 0.00001 -0.00002 -0.00001 3.10376 D72 -0.02667 0.00000 0.00001 -0.00004 -0.00003 -0.02670 D73 2.83212 0.00000 0.00004 -0.00005 -0.00001 2.83211 D74 -0.30768 0.00000 0.00004 -0.00006 -0.00002 -0.30770 D75 -0.32115 0.00000 0.00004 -0.00002 0.00002 -0.32112 D76 2.82224 0.00000 0.00004 -0.00003 0.00001 2.82225 D77 3.13162 0.00000 -0.00001 0.00002 0.00001 3.13163 D78 -0.02914 0.00000 0.00000 -0.00002 -0.00003 -0.02916 D79 -0.01176 0.00000 0.00000 0.00003 0.00002 -0.01174 D80 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D81 -3.13524 0.00000 0.00000 0.00005 0.00005 -3.13519 D82 0.00038 0.00000 0.00000 -0.00003 -0.00002 0.00036 D83 0.00812 0.00000 0.00000 0.00003 0.00003 0.00815 D84 -3.13945 0.00000 0.00000 -0.00004 -0.00004 -3.13949 D85 0.00727 0.00000 0.00000 -0.00007 -0.00006 0.00721 D86 3.13904 0.00000 0.00001 -0.00005 -0.00004 3.13900 D87 -3.11541 0.00000 0.00000 -0.00003 -0.00003 -3.11544 D88 0.01636 0.00000 0.00000 -0.00001 -0.00001 0.01635 D89 3.13873 0.00000 0.00001 0.00006 0.00006 3.13879 D90 0.00096 0.00000 0.00000 0.00004 0.00004 0.00100 D91 0.00693 0.00000 0.00000 0.00005 0.00005 0.00697 D92 -3.13084 0.00000 0.00000 0.00002 0.00002 -3.13082 D93 3.14087 0.00000 -0.00001 0.00000 -0.00001 3.14087 D94 0.00209 0.00000 0.00000 0.00002 0.00002 0.00211 D95 -0.00455 0.00000 -0.00001 0.00003 0.00002 -0.00453 D96 3.13985 0.00000 0.00000 0.00004 0.00004 3.13990 D97 -0.00005 0.00000 0.00001 -0.00006 -0.00006 -0.00011 D98 -3.13565 0.00000 0.00000 0.00001 0.00002 -3.13563 D99 3.13872 0.00000 0.00000 -0.00008 -0.00008 3.13864 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10888 0.00000 0.00001 -0.00004 -0.00003 -3.10892 D102 0.02625 0.00000 0.00001 -0.00004 -0.00003 0.02622 D103 0.00142 0.00000 0.00000 0.00000 0.00001 0.00142 D104 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D105 -0.02329 0.00000 0.00000 -0.00001 -0.00001 -0.02330 D106 3.10761 0.00000 -0.00001 0.00005 0.00004 3.10764 D107 -3.13279 0.00000 0.00000 -0.00005 -0.00005 -3.13284 D108 -0.00189 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00002 0.00001 3.13971 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00001 0.00001 0.00462 D112 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D113 -3.14071 0.00000 0.00000 -0.00002 -0.00002 -3.14073 D114 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D115 -0.00101 0.00000 0.00000 -0.00001 -0.00001 -0.00102 D116 3.13971 0.00000 0.00000 0.00001 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00001 0.00001 0.00057 D118 3.14121 0.00000 0.00000 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 -0.00001 -0.00002 0.00049 D121 3.13199 0.00000 0.00000 0.00005 0.00005 3.13203 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00006 0.00006 -0.00862 D124 -3.13976 0.00000 0.00001 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-3.273399D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992082 7.926174 6.673642 2 9 0 -2.014881 10.809350 2.836348 3 9 0 2.403441 9.481177 -0.007415 4 8 0 1.073348 8.394806 4.461983 5 7 0 1.118711 11.163828 5.087877 6 7 0 2.143162 10.900579 5.930258 7 7 0 2.713986 12.533161 4.472853 8 7 0 -0.509816 7.358275 6.485063 9 7 0 3.787338 4.284621 11.983421 10 6 0 3.070918 11.746226 5.522353 11 6 0 1.479712 12.132344 4.227558 12 6 0 -0.105637 10.394890 5.142191 13 6 0 -0.065291 9.168686 4.189063 14 6 0 -1.364253 8.316376 4.369040 15 6 0 -1.369513 7.100456 3.431354 16 6 0 -1.497238 7.857323 5.797602 17 6 0 -2.208339 7.236611 8.038592 18 6 0 -0.889740 7.008703 7.764394 19 6 0 2.997190 4.747637 11.272001 20 6 0 0.110868 6.432152 8.681607 21 6 0 -0.107429 6.403002 10.064236 22 6 0 0.833290 5.848616 10.917211 23 6 0 2.017891 5.320018 10.391914 24 6 0 2.251804 5.352143 9.013044 25 6 0 1.301836 5.905407 8.168699 26 6 0 0.057817 9.654064 2.747328 27 6 0 1.183227 9.331037 1.991415 28 6 0 1.306060 9.807503 0.696319 29 6 0 0.342927 10.607106 0.103529 30 6 0 -0.785474 10.935798 0.846405 31 6 0 -0.906486 10.458309 2.140019 32 1 0 4.037450 11.801713 6.002651 33 1 0 0.820543 12.509112 3.458754 34 1 0 0.916449 7.957556 5.317608 35 1 0 -2.220455 8.951989 4.132452 36 1 0 -2.756581 7.023008 8.943925 37 1 0 -1.010440 6.831583 10.484954 38 1 0 0.659047 5.831461 11.986875 39 1 0 3.170949 4.943385 8.609169 40 1 0 1.477080 5.927038 7.099613 41 1 0 1.959007 8.713525 2.423587 42 1 0 0.474184 10.962600 -0.911182 43 1 0 -1.570889 11.558067 0.434450 44 1 0 -0.944901 11.045842 4.894930 45 1 0 -0.214999 10.059298 6.173874 46 1 0 -0.487512 6.482680 3.612393 47 1 0 -2.263645 6.495432 3.598408 48 1 0 -1.361997 7.422340 2.387597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898208 0.000000 3 F 8.727326 5.419650 0.000000 4 O 4.651749 4.243803 4.787992 0.000000 5 N 5.467694 3.874846 5.517594 2.839240 0.000000 6 N 5.980839 5.183620 6.110516 3.095033 1.352186 7 N 7.656828 5.292623 5.429903 4.451718 2.190486 8 N 2.553373 5.242924 7.426039 2.770137 4.368806 9 N 9.349609 12.645424 13.141519 8.990628 10.099188 10 C 7.257978 5.827325 6.012845 4.043104 2.083044 11 C 6.608489 3.987224 5.081039 3.766865 1.344802 12 C 4.095298 3.022234 5.800757 2.419302 1.446805 13 C 4.035229 2.884877 4.878803 1.403521 2.488035 14 C 2.848381 2.997895 5.891149 2.440633 3.845754 15 C 3.718464 3.811355 5.632775 2.950442 5.044435 16 C 1.733997 4.213246 7.179862 2.946299 4.275498 17 C 1.718382 6.313891 9.541741 4.990292 5.932876 18 C 2.539948 6.324278 8.795407 4.084227 5.335043 19 C 8.192642 11.533666 12.246802 7.961115 9.107117 20 C 3.986517 7.605636 9.489549 4.752221 6.026558 21 C 4.705041 8.677363 10.826716 6.061910 6.995215 22 C 6.079277 9.900571 11.619309 6.943392 7.893928 23 C 6.761467 10.172639 11.207584 6.746152 7.943013 24 C 6.292597 9.281016 9.921723 5.599885 7.103979 25 C 4.975583 7.967636 8.991580 4.470912 6.097212 26 C 5.263404 2.374592 3.622217 2.357345 2.980445 27 C 6.428848 3.623150 2.346655 2.644297 3.598800 28 C 7.598803 4.075791 1.343866 4.028659 4.600054 29 C 7.840667 3.615033 2.350689 4.942055 5.074988 30 C 6.919801 2.342500 3.607508 4.794191 4.654890 31 C 5.595995 1.355228 4.064711 3.683654 3.645415 32 H 8.055083 6.902244 6.646485 4.771433 3.124540 33 H 6.773104 3.363958 4.867061 4.242392 2.133713 34 H 4.137201 4.783521 5.734844 0.973601 3.220849 35 H 2.846989 2.274189 6.228881 3.356811 4.117657 36 H 2.454660 7.224195 10.620495 6.052932 6.858090 37 H 4.432961 8.679441 11.347455 6.562166 7.240862 38 H 6.778570 10.754599 12.658054 7.960300 8.731644 39 H 7.115212 9.727684 9.768631 5.788902 7.436740 40 H 4.914408 7.362485 7.999994 3.634553 5.621342 41 H 6.572379 4.511611 2.587776 2.245224 3.715982 42 H 8.874933 4.501435 2.594888 5.985271 6.036938 43 H 7.357850 2.554765 4.505998 5.763613 5.389226 44 H 4.133654 2.332068 6.139426 3.359876 2.075968 45 H 3.537255 3.865389 6.737863 2.713106 2.044055 46 H 4.210438 4.653512 5.518298 2.610424 5.164316 47 H 3.469107 4.387767 6.610471 3.935595 5.954223 48 H 4.613156 3.478430 4.914613 3.343602 5.238717 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460271 6.420384 0.000000 9 N 9.116742 11.207101 7.625275 0.000000 10 C 1.319938 1.359455 5.744788 9.896171 0.000000 11 C 2.203769 1.320703 5.643251 11.272324 2.087468 12 C 2.435953 3.601457 3.344801 9.964590 3.472915 13 C 3.302798 4.373169 2.957500 9.972404 4.272843 14 C 4.627901 5.867204 2.474990 10.038563 5.724050 15 C 5.746681 6.875607 3.182874 10.375928 6.758172 16 C 4.746738 6.430617 1.302556 8.885679 6.005613 17 C 6.066737 8.062085 2.305046 7.760417 7.385028 18 C 5.263957 7.371615 1.379576 6.862642 6.569451 19 C 8.192818 10.340358 6.483001 1.159671 9.057821 20 C 5.627342 7.855707 2.463281 5.387977 6.854353 21 C 6.510233 8.763720 3.726250 4.831151 7.699391 22 C 7.218573 9.473643 4.871031 3.508458 8.300197 23 C 7.145958 9.356776 5.080087 2.595358 8.131275 24 C 6.348268 8.508464 4.247564 3.510072 7.330768 25 C 5.538067 7.718844 2.868369 4.832884 6.651914 26 C 4.004186 4.280405 4.423066 11.315726 4.599640 27 C 4.347346 4.330630 5.191441 11.492949 4.675900 28 C 5.411993 4.865560 6.542605 12.808498 5.492174 29 C 6.105550 5.331285 7.211522 13.891350 6.172778 30 C 5.867172 5.286674 6.683496 13.754341 6.114986 31 C 4.884861 4.780685 5.352286 12.531519 5.377608 32 H 2.098955 2.151013 6.376088 9.609309 1.080717 33 H 3.231877 2.148046 6.120419 12.211227 3.147161 34 H 3.246775 4.988076 1.938123 8.134219 4.363218 35 H 5.105904 6.106502 3.316773 10.932319 6.143144 36 H 6.937235 8.959876 3.347590 7.717523 8.244737 37 H 6.873659 9.084310 4.065361 5.634810 8.089413 38 H 8.036240 10.275995 5.828150 3.489832 9.087992 39 H 6.612191 8.655785 4.887898 3.492775 7.471083 40 H 5.152394 7.216001 2.524652 5.646804 6.236266 41 H 4.136890 4.399898 4.942406 10.693382 4.476156 42 H 7.042346 6.039140 8.286366 14.894401 6.981940 43 H 6.665612 5.968222 7.441374 14.662617 6.889742 44 H 3.260237 3.972118 4.039304 10.879104 4.124440 45 H 2.515557 4.194333 2.734827 9.116821 3.750662 46 H 5.640105 6.899153 3.003231 9.652975 6.634403 47 H 6.653029 7.873731 3.486142 10.574049 7.728516 48 H 6.077396 6.861664 4.185636 11.333171 6.940708 11 12 13 14 15 11 C 0.000000 12 C 2.523614 0.000000 13 C 3.342421 1.553595 0.000000 14 C 4.761277 2.549921 1.564010 0.000000 15 C 5.837116 3.921434 2.559823 1.535495 0.000000 16 C 5.440870 2.967383 2.521417 1.506388 2.487628 17 C 7.217610 4.773386 4.810867 3.917140 4.684956 18 C 6.661471 4.353967 4.257726 3.669278 4.360486 19 C 10.317985 8.893456 8.893395 8.911170 9.277909 20 C 7.362368 5.317671 5.263325 4.931989 5.495754 21 C 8.331337 6.337326 6.493723 6.138067 6.787814 22 C 9.200791 7.409524 7.556341 7.334684 7.903006 23 C 9.203081 7.604162 7.591261 7.529414 7.943165 24 C 8.334753 6.780141 6.573105 6.590092 6.879375 25 C 7.371497 5.594299 5.324991 5.230508 5.568365 26 C 3.217877 2.512152 1.526220 2.538039 3.004343 27 C 3.596603 3.566559 2.532747 3.629365 3.683124 28 C 4.231393 4.701456 3.806304 4.779426 4.686919 29 C 4.541612 5.063039 4.350550 5.133857 5.128690 30 C 4.242049 4.382755 3.848988 4.427788 4.661857 31 C 3.585269 3.107800 2.563068 3.125054 3.627274 32 H 3.130863 4.459228 5.201386 6.632847 7.612401 33 H 1.080517 2.856870 3.532209 4.814664 5.835295 34 H 4.351359 2.648778 1.924646 2.496024 3.085158 35 H 4.880055 2.752088 2.166771 1.092272 2.154951 36 H 8.142211 5.731516 5.869897 4.953883 5.684927 37 H 8.570526 6.485441 6.781858 6.303507 7.067850 38 H 10.029038 8.261920 8.512791 8.264379 8.883825 39 H 8.587195 7.243953 6.918363 7.065679 7.216545 40 H 6.837728 5.128177 4.621525 4.608486 4.789168 41 H 3.895170 3.805332 2.724308 3.871249 3.833619 42 H 5.365262 6.107521 5.433384 6.185717 6.096966 43 H 4.901391 5.065844 4.698201 5.102181 5.375154 44 H 2.739456 1.090524 2.189904 2.811121 4.229471 45 H 3.310244 1.090391 2.180614 2.759708 4.196316 46 H 6.013909 4.217997 2.779469 2.168786 1.091947 47 H 6.795831 4.716570 3.511114 2.172237 1.092443 48 H 5.800422 4.242910 2.824261 2.173804 1.092289 16 17 18 19 20 16 C 0.000000 17 C 2.431663 0.000000 18 C 2.226540 1.365955 0.000000 19 C 7.735572 6.614186 5.702977 0.000000 20 C 3.596470 2.537586 1.474756 4.228308 0.000000 21 C 4.717074 3.035122 2.503629 3.719891 1.400060 22 C 5.972995 4.411858 3.775565 2.453669 2.420814 23 C 6.316783 5.203122 4.267298 1.435688 2.792621 24 C 5.538078 4.938993 3.764653 2.454367 2.420719 25 C 4.155345 3.756377 2.486710 3.720905 1.399622 26 C 3.866606 6.243157 5.750369 10.265621 6.752717 27 C 4.883010 7.242768 6.558789 10.508439 7.369678 28 C 6.138792 8.536361 7.912806 11.845134 8.751359 29 C 6.585589 8.990796 8.553176 12.888493 9.542929 30 C 5.873497 8.211947 7.955597 12.700194 9.081665 31 C 4.526813 6.845971 6.598004 11.456158 7.748375 32 H 6.799488 7.999694 7.096047 8.866125 7.171264 33 H 5.699251 7.612378 7.191530 11.226090 8.044331 34 H 2.462991 4.205689 3.185813 7.077278 3.780517 35 H 2.119920 4.266215 4.328760 9.791503 5.699074 36 H 3.490183 1.079733 2.208301 6.610834 2.939419 37 H 4.822902 2.753852 2.728990 4.585125 2.160772 38 H 6.860086 5.077922 4.649084 2.674441 3.403840 39 H 6.179637 5.875473 4.633397 2.675664 3.403788 40 H 3.777274 4.022310 2.685846 4.594620 2.150437 41 H 4.905373 7.146771 6.288561 9.751950 6.912531 42 H 7.650950 10.058697 9.631158 13.907598 10.615015 43 H 6.516466 8.769510 8.653829 13.590505 9.854892 44 H 3.359546 5.097953 4.953318 9.791553 6.061329 45 H 2.575735 3.926593 3.505874 8.032608 4.421662 46 H 2.772062 4.808419 4.204474 8.592038 5.104659 47 H 2.697884 4.501959 4.416617 9.466530 5.610813 48 H 3.440296 5.717039 5.413323 10.251301 6.539447 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407740 1.399511 0.000000 24 C 2.788421 2.425803 1.398939 0.000000 25 C 2.413854 2.788742 2.407924 1.386167 0.000000 26 C 8.008361 9.045982 9.003640 7.910707 6.707553 27 C 8.683871 9.587469 9.346300 8.141051 7.064548 28 C 10.067097 10.971004 10.707417 9.482224 8.429877 29 C 10.820952 11.824526 11.688014 10.518455 9.384692 30 C 10.294386 11.398288 11.424210 10.348732 9.125661 31 C 8.937406 10.065545 10.151246 9.126127 7.870869 32 H 7.926069 8.358164 8.084344 7.338116 6.851406 33 H 9.043124 9.999548 10.059096 9.171741 8.125524 34 H 5.098573 5.984155 5.823947 4.714615 3.533916 35 H 6.793252 8.061590 8.386635 7.535261 6.162749 36 H 2.942365 4.261482 5.271852 5.280198 4.280275 37 H 1.084488 2.133638 3.385893 3.872660 3.401391 38 H 2.147250 1.083898 2.156834 3.407388 3.872611 39 H 3.872397 3.407513 2.156287 1.083985 2.147809 40 H 3.395026 3.872295 3.391193 2.142876 1.083569 41 H 8.245495 9.034191 8.661039 7.403078 6.428352 42 H 11.899076 12.891574 12.727205 11.538085 10.426143 43 H 11.020399 12.176461 12.285914 11.256942 10.001186 44 H 6.998504 8.151135 8.472310 7.719844 6.495342 45 H 5.339942 6.428686 6.725952 6.025222 4.851280 46 H 6.463520 7.450298 7.320570 6.160276 4.928990 47 H 6.816505 7.973347 8.115718 7.142455 5.826521 48 H 7.844984 8.947079 8.939379 7.825715 6.543564 26 27 28 29 30 26 C 0.000000 27 C 1.393664 0.000000 28 C 2.405887 1.385417 0.000000 29 C 2.824757 2.428697 1.385060 0.000000 30 C 2.442845 2.786053 2.381196 1.390393 0.000000 31 C 1.394817 2.379018 2.720878 2.393839 1.384224 32 H 5.571984 5.508252 6.292418 7.062311 7.113177 33 H 3.039602 3.519202 3.894286 3.886294 3.446589 34 H 3.197143 3.608487 4.993036 5.876705 5.635435 35 H 2.757173 4.038907 4.997522 5.053965 4.097899 36 H 7.296650 8.317841 9.606324 10.030220 9.206792 37 H 8.305325 9.121384 10.489978 11.129248 10.478398 38 H 10.017135 10.603349 11.987668 12.810957 12.339002 39 H 8.138997 8.185182 9.473682 10.602894 10.574630 40 H 5.903170 6.145506 7.489288 8.493205 8.325229 41 H 2.145681 1.081632 2.146294 3.402944 3.867580 42 H 3.907726 3.404381 2.147168 1.083163 2.162538 43 H 3.409885 3.868974 3.377853 2.162529 1.083422 44 H 2.748578 3.987466 4.922260 4.980814 4.053157 45 H 3.461194 4.469716 5.690398 6.120496 5.429146 46 H 3.332176 3.678597 4.772299 5.478380 5.250689 47 H 4.011294 4.743839 5.668750 5.992851 5.429121 48 H 2.669433 3.205971 3.958277 4.273929 3.879696 31 32 33 34 35 31 C 0.000000 32 H 6.416165 0.000000 33 H 2.987890 4.161768 0.000000 34 H 4.435530 4.998747 4.917438 0.000000 35 H 2.822287 7.126005 4.728072 3.497664 0.000000 36 H 7.843296 8.811695 8.542848 5.245446 5.211398 37 H 9.099555 8.382984 9.217067 5.628693 6.805478 38 H 10.991778 9.103211 10.832633 7.004688 8.928671 39 H 9.428137 7.387924 9.449413 5.000237 8.073235 40 H 7.128210 6.501587 7.550536 2.759140 5.623712 41 H 3.366858 5.163965 4.095626 3.167613 4.521613 42 H 3.386796 7.823176 4.648442 6.929914 6.061508 43 H 2.135384 7.906814 3.971128 6.557115 4.570427 44 H 2.817127 5.159672 2.705652 3.630536 2.567612 45 H 4.112099 4.598767 3.800765 2.535880 3.068450 46 H 4.260170 7.381107 6.168671 2.655961 3.061215 47 H 4.435445 8.581422 6.759886 3.899545 2.514307 48 H 3.079918 7.835915 5.637918 3.750032 2.474126 36 37 38 39 40 36 H 0.000000 37 H 2.336755 0.000000 38 H 4.727139 2.458291 0.000000 39 H 6.290667 4.956598 4.302002 0.000000 40 H 4.746211 4.297265 4.956172 2.472958 0.000000 41 H 8.222495 8.794598 10.072371 7.344671 5.464612 42 H 11.094204 12.212343 13.882458 11.581908 9.515016 43 H 9.715132 11.120539 13.085303 11.535384 9.242457 44 H 5.988301 7.000904 8.947519 8.244743 6.076906 45 H 4.832378 5.443921 7.240824 6.600596 4.560230 46 H 5.819438 6.901253 8.477655 6.381343 4.040924 47 H 5.394059 7.007713 8.907826 7.553237 5.155050 48 H 6.714892 8.126486 9.937890 8.087075 5.700823 41 42 43 44 45 41 H 0.000000 42 H 4.287624 0.000000 43 H 4.950581 2.519450 0.000000 44 H 4.469890 5.977597 4.533224 0.000000 45 H 4.538950 7.175580 6.084878 1.772492 0.000000 46 H 3.517867 6.438732 6.085440 4.761991 4.407680 47 H 4.912324 6.912865 6.010059 4.911851 4.850888 48 H 3.563358 5.175611 4.578500 4.426111 4.754477 46 47 48 46 H 0.000000 47 H 1.776233 0.000000 48 H 1.774207 1.771494 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321907 0.0729798 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5365641057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4941109829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000050 -0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3367 3324. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1400 614. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000582 0.000004211 0.000000420 2 9 0.000002382 0.000003320 0.000000790 3 9 0.000002232 -0.000000065 -0.000002346 4 8 0.000004185 0.000001724 0.000000661 5 7 0.000004491 0.000006078 0.000003737 6 7 0.000004896 -0.000002345 -0.000002972 7 7 0.000004731 0.000003040 0.000002897 8 7 0.000009503 0.000001289 -0.000003174 9 7 0.000007228 -0.000006195 0.000003796 10 6 0.000003110 -0.000006771 -0.000000547 11 6 -0.000010559 -0.000008884 -0.000004966 12 6 0.000003644 0.000006343 -0.000001349 13 6 -0.000009000 0.000000918 -0.000003405 14 6 0.000000907 0.000000019 -0.000001469 15 6 -0.000001864 0.000001886 0.000003433 16 6 -0.000007798 -0.000000412 -0.000008962 17 6 -0.000005656 -0.000001731 0.000000769 18 6 0.000009177 -0.000001476 0.000006083 19 6 -0.000002286 -0.000002182 -0.000001986 20 6 -0.000001611 -0.000001437 0.000006452 21 6 0.000002679 0.000004177 -0.000010280 22 6 0.000003685 -0.000004865 -0.000000517 23 6 -0.000010296 0.000004137 -0.000006293 24 6 0.000000910 -0.000001954 0.000000115 25 6 -0.000008925 -0.000003374 0.000001453 26 6 0.000000210 0.000003104 -0.000007960 27 6 -0.000001347 0.000003367 -0.000002707 28 6 -0.000009503 0.000000901 0.000008823 29 6 0.000003057 -0.000000837 -0.000000100 30 6 0.000002679 0.000002144 0.000001363 31 6 -0.000002141 -0.000003142 0.000004333 32 1 0.000001587 0.000000740 0.000002432 33 1 0.000003177 -0.000000028 0.000000908 34 1 -0.000004214 -0.000003495 0.000006038 35 1 0.000003342 0.000002978 0.000000878 36 1 -0.000001841 0.000001153 0.000003133 37 1 0.000001045 -0.000000716 -0.000001060 38 1 0.000001978 -0.000003426 -0.000001233 39 1 0.000000446 -0.000000585 -0.000000292 40 1 0.000001061 0.000000137 -0.000001589 41 1 -0.000001055 0.000000188 -0.000001406 42 1 -0.000001075 0.000001584 0.000000425 43 1 -0.000000697 0.000001677 0.000000283 44 1 -0.000000551 -0.000001691 -0.000001219 45 1 0.000001001 -0.000003398 0.000003846 46 1 -0.000002113 -0.000000832 -0.000000852 47 1 -0.000000234 0.000002980 0.000000488 48 1 -0.000001163 0.000001745 0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010559 RMS 0.000003900 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 0.000009799 RMS 0.000002299 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= 3.55D-09 DEPred=-3.27D-10 R=-1.08D+01 Trust test=-1.08D+01 RLast= 5.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00004 0.00203 0.00284 0.00428 0.00441 Eigenvalues --- 0.00601 0.00863 0.00968 0.01110 0.01351 Eigenvalues --- 0.01550 0.01655 0.01735 0.01832 0.01925 Eigenvalues --- 0.01979 0.02032 0.02057 0.02086 0.02119 Eigenvalues --- 0.02164 0.02174 0.02238 0.02250 0.02254 Eigenvalues --- 0.02316 0.02459 0.02524 0.02638 0.02691 Eigenvalues --- 0.03161 0.03296 0.03776 0.04050 0.04584 Eigenvalues --- 0.04943 0.04993 0.05193 0.05302 0.05421 Eigenvalues --- 0.05604 0.05798 0.06166 0.06518 0.06624 Eigenvalues --- 0.07310 0.07581 0.07879 0.08338 0.10350 Eigenvalues --- 0.11887 0.12448 0.13564 0.13718 0.14132 Eigenvalues --- 0.14307 0.14594 0.14755 0.15349 0.15459 Eigenvalues --- 0.15660 0.15708 0.15881 0.16133 0.16203 Eigenvalues --- 0.16717 0.17240 0.18428 0.18662 0.18880 Eigenvalues --- 0.19776 0.20530 0.21150 0.21275 0.21665 Eigenvalues --- 0.21928 0.22404 0.22852 0.23268 0.23435 Eigenvalues --- 0.24040 0.24336 0.24567 0.25884 0.26905 Eigenvalues --- 0.27260 0.27770 0.28553 0.29073 0.29700 Eigenvalues --- 0.30579 0.30985 0.31928 0.32634 0.33541 Eigenvalues --- 0.33688 0.34096 0.34498 0.34584 0.35016 Eigenvalues --- 0.35133 0.35289 0.35529 0.35582 0.35652 Eigenvalues --- 0.35834 0.36061 0.36231 0.36571 0.36746 Eigenvalues --- 0.37130 0.37581 0.38419 0.38835 0.39679 Eigenvalues --- 0.39972 0.41566 0.41970 0.43365 0.44231 Eigenvalues --- 0.44471 0.45355 0.46405 0.46946 0.47386 Eigenvalues --- 0.47774 0.48546 0.49121 0.49926 0.50886 Eigenvalues --- 0.51194 0.52236 0.52401 0.54089 0.58235 Eigenvalues --- 0.59358 0.64601 1.21508 Eigenvalue 1 is 4.10D-05 Eigenvector: D12 D76 D9 D50 D15 1 -0.19118 0.18879 0.18185 0.18009 -0.17941 A84 D48 D75 D16 D32 1 0.17447 0.16584 0.16347 -0.16311 -0.15962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-2.48919780D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02621 0.29307 0.32594 0.33761 0.01717 Iteration 1 RMS(Cart)= 0.00012130 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 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56101 0.00000 -0.00001 0.00000 -0.00001 2.56100 R4 2.53954 0.00000 0.00001 0.00000 0.00001 2.53955 R5 2.65227 0.00000 0.00002 0.00000 0.00002 2.65229 R6 1.83984 0.00001 0.00002 0.00000 0.00002 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54131 0.00000 -0.00001 0.00000 -0.00002 2.54129 R9 2.73407 0.00000 0.00000 -0.00001 -0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00001 0.00001 0.00000 0.00001 2.49578 R13 2.46147 0.00001 0.00001 0.00001 0.00002 2.46150 R14 2.60702 0.00001 0.00001 0.00000 0.00002 2.60704 R15 2.19146 0.00001 0.00001 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06054 0.00000 0.00001 0.00000 0.00001 2.06055 R21 2.95555 -0.00001 -0.00002 -0.00001 -0.00003 2.95552 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88415 R23 2.90167 0.00000 -0.00002 0.00000 -0.00002 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 0.00000 2.84666 R25 2.06409 0.00000 0.00000 0.00000 -0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06413 0.00000 -0.00001 0.00000 -0.00001 2.06412 R29 2.58128 0.00001 0.00002 0.00000 0.00001 2.58129 R30 2.04040 0.00000 0.00001 0.00000 0.00001 2.04041 R31 2.78688 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71306 0.00001 0.00002 0.00000 0.00002 2.71308 R33 2.64573 -0.00001 -0.00002 0.00000 -0.00002 2.64571 R34 2.64490 0.00000 0.00000 0.00000 -0.00001 2.64490 R35 2.61839 0.00000 0.00001 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 -0.00001 -0.00002 0.00000 -0.00002 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 -0.00001 0.00000 -0.00001 2.63364 R44 2.63582 0.00000 -0.00001 0.00000 -0.00001 2.63581 R45 2.61806 -0.00001 -0.00002 0.00001 -0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 -0.00001 0.00000 -0.00001 2.61738 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 2.61580 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00001 0.00000 0.00001 1.56299 A2 1.86271 0.00000 -0.00003 0.00001 -0.00002 1.86269 A3 1.91280 0.00000 0.00001 0.00000 0.00000 1.91280 A4 2.11096 0.00000 0.00002 0.00000 0.00002 2.11098 A5 2.25744 -0.00001 -0.00002 0.00000 -0.00002 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78777 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00001 0.00000 2.15100 A12 1.92903 0.00000 -0.00001 0.00000 0.00000 1.92903 A13 2.14426 0.00000 0.00002 0.00000 0.00002 2.14428 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90235 0.00000 0.00001 0.00000 0.00002 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93052 0.00000 -0.00002 0.00000 -0.00002 1.93049 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91786 A20 1.89764 0.00000 0.00002 -0.00001 0.00001 1.89765 A21 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-0.00002 -0.00006 -0.03075 D49 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13925 D50 2.04202 0.00000 -0.00007 -0.00002 -0.00009 2.04193 D51 -1.06655 0.00000 -0.00002 0.00000 -0.00002 -1.06657 D52 -2.13218 0.00000 -0.00007 -0.00002 -0.00008 -2.13227 D53 1.04244 0.00000 -0.00002 0.00000 -0.00002 1.04242 D54 1.00515 0.00000 0.00011 -0.00001 0.00011 1.00525 D55 3.10214 0.00000 0.00012 -0.00001 0.00011 3.10225 D56 -1.08962 0.00000 0.00010 -0.00001 0.00010 -1.08952 D57 -1.13336 0.00000 0.00011 -0.00001 0.00010 -1.13326 D58 0.96364 0.00000 0.00011 -0.00001 0.00010 0.96374 D59 3.05506 0.00000 0.00010 -0.00001 0.00009 3.05515 D60 3.08306 0.00000 0.00010 0.00000 0.00009 3.08315 D61 -1.10313 0.00000 0.00010 -0.00001 0.00009 -1.10304 D62 0.98829 0.00000 0.00009 0.00000 0.00009 0.98838 D63 2.36830 0.00000 0.00000 -0.00001 -0.00001 2.36829 D64 -0.78809 0.00000 0.00004 0.00001 0.00005 -0.78805 D65 -1.76651 0.00000 0.00002 -0.00002 0.00001 -1.76650 D66 1.36028 0.00000 0.00006 0.00001 0.00007 1.36034 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0.00000 0.00006 0.00727 D86 3.13900 0.00000 0.00005 0.00000 0.00005 3.13905 D87 -3.11544 0.00000 0.00002 -0.00001 0.00002 -3.11542 D88 0.01635 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13879 0.00000 -0.00006 0.00002 -0.00004 3.13875 D90 0.00100 0.00000 -0.00004 0.00001 -0.00003 0.00097 D91 0.00697 0.00000 -0.00004 0.00001 -0.00003 0.00694 D92 -3.13082 0.00000 -0.00002 0.00000 -0.00002 -3.13084 D93 3.14087 0.00000 0.00000 -0.00002 -0.00002 3.14085 D94 0.00211 0.00000 -0.00002 -0.00002 -0.00004 0.00207 D95 -0.00453 0.00000 -0.00002 -0.00001 -0.00003 -0.00456 D96 3.13990 0.00000 -0.00004 -0.00001 -0.00005 3.13985 D97 -0.00011 0.00000 0.00006 0.00000 0.00006 -0.00005 D98 -3.13563 0.00000 -0.00002 0.00000 -0.00002 -3.13565 D99 3.13864 0.00000 0.00008 0.00000 0.00008 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D101 -3.10892 0.00000 0.00005 0.00003 0.00007 -3.10885 D102 0.02622 0.00000 0.00004 0.00001 0.00005 0.02627 D103 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D104 3.13656 0.00000 -0.00001 -0.00001 -0.00001 3.13655 D105 -0.02330 0.00000 0.00001 -0.00001 0.00000 -0.02330 D106 3.10764 0.00000 -0.00005 -0.00002 -0.00007 3.10757 D107 -3.13284 0.00000 0.00005 0.00001 0.00006 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 -0.00001 -0.00191 D109 3.13971 0.00000 -0.00002 -0.00002 -0.00004 3.13967 D110 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D111 0.00462 0.00000 -0.00001 -0.00001 -0.00002 0.00460 D112 -3.13510 0.00000 0.00001 0.00001 0.00002 -3.13508 D113 -3.14073 0.00000 0.00002 0.00002 0.00004 -3.14069 D114 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D117 0.00057 0.00000 -0.00001 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 -0.00001 0.00000 3.14120 D119 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14013 D120 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D121 3.13203 0.00000 -0.00005 -0.00002 -0.00006 3.13197 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00862 0.00000 -0.00006 0.00000 -0.00006 -0.00868 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000583 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-3.935819D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926195 6.673683 2 9 0 -2.014857 10.809339 2.836354 3 9 0 2.403604 9.481339 -0.007269 4 8 0 1.073319 8.394721 4.462035 5 7 0 1.118713 11.163816 5.087781 6 7 0 2.143248 10.900650 5.930089 7 7 0 2.713873 12.533189 4.472561 8 7 0 -0.509833 7.358253 6.485081 9 7 0 3.787354 4.284618 11.983435 10 6 0 3.070933 11.746322 5.522070 11 6 0 1.479600 12.132280 4.227371 12 6 0 -0.105601 10.394838 5.142210 13 6 0 -0.065304 9.168629 4.189082 14 6 0 -1.364277 8.316368 4.369064 15 6 0 -1.369612 7.100453 3.431386 16 6 0 -1.497270 7.857298 5.797618 17 6 0 -2.208356 7.236601 8.038626 18 6 0 -0.889749 7.008689 7.764425 19 6 0 2.997188 4.747613 11.272010 20 6 0 0.110853 6.432127 8.681629 21 6 0 -0.107450 6.402945 10.064246 22 6 0 0.833254 5.848522 10.917217 23 6 0 2.017876 5.319992 10.391921 24 6 0 2.251823 5.352181 9.013059 25 6 0 1.301833 5.905418 8.168719 26 6 0 0.057821 9.654019 2.747348 27 6 0 1.183268 9.331042 1.991475 28 6 0 1.306160 9.807583 0.696418 29 6 0 0.343054 10.607206 0.103619 30 6 0 -0.785387 10.935845 0.846459 31 6 0 -0.906461 10.458282 2.140040 32 1 0 4.037472 11.801937 6.002343 33 1 0 0.820374 12.508964 3.458582 34 1 0 0.916347 7.957434 5.317638 35 1 0 -2.220442 8.952032 4.132496 36 1 0 -2.756608 7.023028 8.943965 37 1 0 -1.010475 6.831488 10.484963 38 1 0 0.658997 5.831289 11.986876 39 1 0 3.171015 4.943511 8.609201 40 1 0 1.477117 5.927111 7.099640 41 1 0 1.959043 8.713527 2.423653 42 1 0 0.474359 10.962769 -0.911062 43 1 0 -1.570786 11.558131 0.434497 44 1 0 -0.944920 11.045743 4.895010 45 1 0 -0.214862 10.059223 6.173902 46 1 0 -0.487697 6.482566 3.612467 47 1 0 -2.263823 6.495537 3.598393 48 1 0 -1.362003 7.422342 2.387635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898224 0.000000 3 F 8.727377 5.419647 0.000000 4 O 4.651716 4.243825 4.788014 0.000000 5 N 5.467721 3.874769 5.517355 2.839279 0.000000 6 N 5.980971 5.183567 6.110192 3.095095 1.352188 7 N 7.656850 5.292421 5.429450 4.451791 2.190482 8 N 2.553376 5.242928 7.426050 2.770082 4.368858 9 N 9.349621 12.645422 13.141448 8.990572 10.099259 10 C 7.258087 5.827200 6.012409 4.043187 2.083046 11 C 6.608450 3.987020 5.080693 3.766893 1.344793 12 C 4.095293 3.022257 5.800666 2.419289 1.446802 13 C 4.035215 2.884884 4.878796 1.403531 2.488037 14 C 2.848382 2.997893 5.891212 2.440627 3.845745 15 C 3.718437 3.811331 5.632950 2.950471 5.044435 16 C 1.733991 4.213256 7.179905 2.946275 4.275546 17 C 1.718386 6.313915 9.541774 4.990254 5.932950 18 C 2.539956 6.324294 8.795420 4.084177 5.335112 19 C 8.192647 11.533665 12.246741 7.961058 9.107196 20 C 3.986520 7.605647 9.489539 4.752167 6.026641 21 C 4.705036 8.677380 10.826694 6.061861 6.995325 22 C 6.079274 9.900595 11.619284 6.943352 7.894059 23 C 6.761461 10.172632 11.207531 6.746087 7.943089 24 C 6.292604 9.280992 9.921659 5.599799 7.104002 25 C 4.975585 7.967621 8.991546 4.470834 6.097250 26 C 5.263406 2.374591 3.622213 2.357375 2.980370 27 C 6.428863 3.623146 2.346654 2.644324 3.598657 28 C 7.598834 4.075781 1.343872 4.028680 4.599845 29 C 7.840711 3.615030 2.350688 4.942081 5.074774 30 C 6.919831 2.342495 3.607506 4.794214 4.654716 31 C 5.596001 1.355225 4.064712 3.683677 3.645310 32 H 8.055235 6.902131 6.646061 4.771569 3.124544 33 H 6.773000 3.363692 4.866750 4.242393 2.133711 34 H 4.137114 4.783522 5.734881 0.973610 3.220973 35 H 2.847000 2.274168 6.228935 3.356793 4.117586 36 H 2.454657 7.224213 10.620530 6.052898 6.858162 37 H 4.432949 8.679476 11.347448 6.562131 7.241000 38 H 6.778576 10.754651 12.658042 7.960281 8.731820 39 H 7.115230 9.727639 9.768540 5.788797 7.436702 40 H 4.914427 7.362448 7.999942 3.634434 5.621308 41 H 6.572394 4.511610 2.587769 2.245250 3.715864 42 H 8.874988 4.501429 2.594891 5.985298 6.036698 43 H 7.357888 2.554762 4.505995 5.763637 5.389057 44 H 4.133541 2.332105 6.139406 3.359862 2.075978 45 H 3.537313 3.865472 6.737744 2.713018 2.044067 46 H 4.210356 4.653551 5.518582 2.610531 5.164417 47 H 3.469088 4.387662 6.610649 3.935644 5.954213 48 H 4.613162 3.478407 4.914756 3.343568 5.238641 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460430 6.420474 0.000000 9 N 9.116905 11.207341 7.625283 0.000000 10 C 1.319939 1.359456 5.744948 9.896439 0.000000 11 C 2.203767 1.320710 5.643265 11.272447 2.087474 12 C 2.435964 3.601446 3.344780 9.964549 3.472919 13 C 3.302833 4.373151 2.957479 9.972385 4.272861 14 C 4.627964 5.867163 2.474992 10.038573 5.724080 15 C 5.746756 6.875574 3.182881 10.375970 6.758217 16 C 4.746884 6.430665 1.302568 8.885697 6.005739 17 C 6.066930 8.062196 2.305055 7.760429 7.385223 18 C 5.264145 7.371741 1.379584 6.862645 6.569652 19 C 8.192998 10.340599 6.483004 1.159677 9.058101 20 C 5.627548 7.855884 2.463287 5.387984 6.854600 21 C 6.510472 8.763943 3.726251 4.831158 7.699685 22 C 7.218832 9.473917 4.871037 3.508464 8.300534 23 C 7.146146 9.357000 5.080081 2.595374 8.131549 24 C 6.348386 8.508613 4.247558 3.510082 7.330961 25 C 5.538212 7.718989 2.868362 4.832894 6.652114 26 C 4.004115 4.280256 4.423056 11.315705 4.599528 27 C 4.347172 4.330391 5.191434 11.492907 4.675677 28 C 5.411730 4.865166 6.542604 12.808443 5.491817 29 C 6.105290 5.330840 7.211530 13.891305 6.172400 30 C 5.866978 5.286298 6.683498 13.754308 6.114688 31 C 4.884760 4.780451 5.352277 12.531498 5.377437 32 H 2.098957 2.151017 6.376311 9.609687 1.080719 33 H 3.231876 2.148041 6.120374 12.211304 3.147161 34 H 3.246984 4.988265 1.938022 8.134193 4.363451 35 H 5.105903 6.106374 3.316771 10.932319 6.143096 36 H 6.937434 8.959993 3.347608 7.717558 8.244943 37 H 6.873931 9.084555 4.065364 5.634814 8.089734 38 H 8.036547 10.276327 5.828167 3.489816 9.088386 39 H 6.612220 8.655864 4.887894 3.492773 7.471186 40 H 5.152443 7.216050 2.524643 5.646807 6.236360 41 H 4.136730 4.399729 4.942400 10.693334 4.475973 42 H 7.042045 6.038629 8.286380 14.894350 6.981500 43 H 6.665423 5.967831 7.441382 14.662592 6.889439 44 H 3.260249 3.972118 4.039209 10.879016 4.124450 45 H 2.515578 4.194349 2.734790 9.116713 3.750685 46 H 5.640275 6.899264 3.003203 9.652985 6.634572 47 H 6.653127 7.873682 3.486220 10.574206 7.728576 48 H 6.077367 6.861518 4.185614 11.333162 6.940634 11 12 13 14 15 11 C 0.000000 12 C 2.523589 0.000000 13 C 3.342368 1.553598 0.000000 14 C 4.761188 2.549913 1.563993 0.000000 15 C 5.837028 3.921430 2.559819 1.535486 0.000000 16 C 5.440855 2.967391 2.521409 1.506386 2.487602 17 C 7.217643 4.773391 4.810862 3.917148 4.684942 18 C 6.661513 4.353953 4.257715 3.669289 4.360495 19 C 10.318107 8.893419 8.893375 8.911176 9.277941 20 C 7.362447 5.317651 5.263312 4.931996 5.495770 21 C 8.331454 6.337322 6.493715 6.138070 6.787812 22 C 9.200947 7.409531 7.556344 7.334693 7.903013 23 C 9.203189 7.604122 7.591236 7.529411 7.943183 24 C 8.334800 6.780067 6.573060 6.590090 6.879413 25 C 7.371543 5.594239 5.324953 5.230507 5.568397 26 C 3.217717 2.512147 1.526224 2.538038 3.004359 27 C 3.596384 3.566507 2.532742 3.629391 3.683215 28 C 4.231067 4.701383 3.806294 4.779465 4.687042 29 C 4.541247 5.062983 4.350548 5.133902 5.128799 30 C 4.241720 4.382724 3.848986 4.427812 4.661909 31 C 3.585039 3.107801 2.563069 3.125051 3.627272 32 H 3.130872 4.459238 5.201442 6.632924 7.612511 33 H 1.080512 2.856845 3.532124 4.814514 5.835133 34 H 4.351469 2.648790 1.924648 2.495971 3.085121 35 H 4.879887 2.752047 2.166734 1.092269 2.154951 36 H 8.142246 5.731516 5.869892 4.953890 5.684917 37 H 8.570667 6.485466 6.781866 6.303512 7.067833 38 H 10.029247 8.261963 8.512816 8.264400 8.883830 39 H 8.587184 7.243839 6.918297 7.065678 7.216610 40 H 6.837694 5.128071 4.621455 4.608483 4.789226 41 H 3.895014 3.805274 2.724305 3.871281 3.833729 42 H 5.364863 6.107455 5.433382 6.185771 6.097095 43 H 4.901060 5.065825 4.698202 5.102205 5.375194 44 H 2.739453 1.090524 2.189890 2.811045 4.229406 45 H 3.310250 1.090396 2.180605 2.759735 4.196327 46 H 6.013953 4.218054 2.779538 2.168792 1.091947 47 H 6.795712 4.716549 3.511099 2.172220 1.092441 48 H 5.800246 4.242871 2.824208 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431671 0.000000 18 C 2.226556 1.365962 0.000000 19 C 7.735585 6.614192 5.702973 0.000000 20 C 3.596483 2.537590 1.474751 4.228309 0.000000 21 C 4.717081 3.035116 2.503616 3.719892 1.400049 22 C 5.973008 4.411853 3.775556 2.453669 2.420809 23 C 6.316786 5.203117 4.267284 1.435698 2.792611 24 C 5.538084 4.939004 3.764649 2.454370 2.420720 25 C 4.155350 3.756381 2.486703 3.720909 1.399618 26 C 3.866609 6.243164 5.750368 10.265602 6.752710 27 C 4.883025 7.242778 6.558786 10.508400 7.369663 28 C 6.138817 8.536380 7.912810 11.845085 8.751346 29 C 6.585622 8.990829 8.553192 12.888454 9.542927 30 C 5.873517 8.211973 7.955608 12.700166 9.081663 31 C 4.526814 6.845982 6.598006 11.456138 7.748370 32 H 6.799665 7.999944 7.096313 8.866514 7.171594 33 H 5.699172 7.612347 7.191512 11.226165 8.044351 34 H 2.462916 4.205608 3.185729 7.077246 3.780452 35 H 2.119918 4.266227 4.328768 9.791500 5.699076 36 H 3.490191 1.079737 2.208320 6.610861 2.939441 37 H 4.822910 2.753834 2.728974 4.585123 2.160760 38 H 6.860110 5.077922 4.649083 2.674420 3.403840 39 H 6.179647 5.875495 4.633402 2.675658 3.403794 40 H 3.777282 4.022334 2.685853 4.594617 2.150443 41 H 4.905392 7.146779 6.288556 9.751906 6.912514 42 H 7.650991 10.058738 9.631180 13.907555 10.615016 43 H 6.516490 8.769544 8.653848 13.590484 9.854898 44 H 3.359460 5.097858 4.953221 9.791466 6.061237 45 H 2.575777 3.926628 3.505851 8.032508 4.421607 46 H 2.772005 4.808338 4.204427 8.592036 5.104626 47 H 2.697886 4.501991 4.416699 9.466672 5.610917 48 H 3.440271 5.717037 5.413317 10.251285 6.539433 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407730 1.399503 0.000000 24 C 2.788416 2.425801 1.398937 0.000000 25 C 2.413841 2.788736 2.407918 1.386169 0.000000 26 C 8.008358 9.045987 9.003616 7.910663 6.707521 27 C 8.683855 9.587457 9.346260 8.140995 7.064510 28 C 10.067078 10.970987 10.707371 9.482163 8.429840 29 C 10.820945 11.824521 11.687977 10.518404 9.384663 30 C 10.294385 11.398290 11.424181 10.348686 9.125632 31 C 8.937405 10.065552 10.151222 9.126085 7.870839 32 H 7.926446 8.358597 8.084724 7.338413 6.851703 33 H 9.043181 9.999645 10.059151 9.171740 8.125517 34 H 5.098518 5.984121 5.823900 4.714550 3.533841 35 H 6.793249 8.061593 8.386623 7.535249 6.162741 36 H 2.942375 4.261490 5.271869 5.280235 4.280303 37 H 1.084485 2.133637 3.385881 3.872653 3.401376 38 H 2.147263 1.083896 2.156817 3.407378 3.872603 39 H 3.872393 3.407507 2.156283 1.083986 2.147820 40 H 3.395019 3.872290 3.391183 2.142869 1.083570 41 H 8.245474 9.034174 8.660995 7.403016 6.428312 42 H 11.899071 12.891568 12.727168 11.538036 10.426118 43 H 11.020407 12.176472 12.285893 11.256904 10.001165 44 H 6.998424 8.151073 8.472214 7.719725 6.495230 45 H 5.339914 6.428654 6.725854 6.025081 4.851160 46 H 6.463464 7.450255 7.320551 6.160287 4.928990 47 H 6.816581 7.973438 8.115841 7.142614 5.826665 48 H 7.844962 8.947057 8.939354 7.825698 6.543547 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405877 1.385412 0.000000 29 C 2.824753 2.428694 1.385056 0.000000 30 C 2.442838 2.786047 2.381188 1.390394 0.000000 31 C 1.394813 2.379015 2.720873 2.393842 1.384224 32 H 5.571908 5.508072 6.292086 7.061944 7.112891 33 H 3.039417 3.518989 3.893970 3.885910 3.446209 34 H 3.197164 3.608518 4.993063 5.876730 5.635447 35 H 2.757156 4.038919 4.997552 5.054005 4.097919 36 H 7.296656 8.317852 9.606345 10.030252 9.206815 37 H 8.305337 9.121383 10.489974 11.129259 10.478414 38 H 10.017163 10.603356 11.987667 12.810972 12.339028 39 H 8.138930 8.185100 9.473596 10.602817 10.574561 40 H 5.903108 6.145441 7.489229 8.493156 8.325179 41 H 2.145681 1.081632 2.146288 3.402939 3.867574 42 H 3.907722 3.404380 2.147170 1.083163 2.162537 43 H 3.409880 3.868969 3.377845 2.162527 1.083423 44 H 2.748607 3.987468 4.922253 4.980826 4.053183 45 H 3.461188 4.469643 5.690313 6.120449 5.429145 46 H 3.332286 3.678798 4.772526 5.478578 5.250820 47 H 4.011273 4.743913 5.668852 5.992918 5.429111 48 H 2.669395 3.206007 3.958368 4.274027 3.879743 31 32 33 34 35 31 C 0.000000 32 H 6.416016 0.000000 33 H 2.987609 4.161770 0.000000 34 H 4.435538 4.999044 4.917492 0.000000 35 H 2.822272 7.125993 4.727842 3.497604 0.000000 36 H 7.843303 8.811959 8.542817 5.245375 5.211407 37 H 9.099571 8.383377 9.217146 5.628645 6.805480 38 H 10.991810 9.103700 10.832783 7.004674 8.928689 39 H 9.428073 7.388129 9.449364 5.000165 8.073223 40 H 7.128155 6.501773 7.550458 2.759023 5.623703 41 H 3.366856 5.163832 4.095484 3.167656 4.521629 42 H 3.386798 7.822732 4.648036 6.929942 6.061559 43 H 2.135386 7.906510 3.970745 6.557127 4.570449 44 H 2.817170 5.159674 2.705661 3.630507 2.567492 45 H 4.112128 4.598786 3.800778 2.535811 3.068479 46 H 4.260249 7.381352 6.168647 2.655971 3.061225 47 H 4.435377 8.581559 6.759669 3.899542 2.514262 48 H 3.079895 7.835897 5.637678 3.749949 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336737 0.000000 38 H 4.727145 2.458308 0.000000 39 H 6.290720 4.956591 4.301984 0.000000 40 H 4.746261 4.297258 4.956165 2.472960 0.000000 41 H 8.222507 8.794591 10.072371 7.344584 5.464543 42 H 11.094244 12.212355 13.882470 11.581832 9.514974 43 H 9.715162 11.120565 13.085339 11.535322 9.242415 44 H 5.988195 7.000844 8.947493 8.244596 6.076763 45 H 4.832411 5.443943 7.240837 6.600405 4.560058 46 H 5.819358 6.901177 8.477605 6.381396 4.040965 47 H 5.394092 7.007753 8.907904 7.553439 5.155237 48 H 6.714896 8.126463 9.937872 8.087072 5.700816 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469881 5.977601 4.533258 0.000000 45 H 4.538847 7.175523 6.084901 1.772504 0.000000 46 H 3.518096 6.438951 6.085552 4.761991 4.407704 47 H 4.912442 6.912958 6.010025 4.911731 4.850911 48 H 3.563397 5.175737 4.578547 4.426050 4.754459 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774205 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321940 0.0729799 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 3126.5429309740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5004772153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000053 -0.000003 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1332 710. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000471 0.000000716 0.000000626 2 9 -0.000000540 0.000001362 0.000002084 3 9 -0.000002113 -0.000000323 -0.000000281 4 8 -0.000000450 0.000000774 -0.000001249 5 7 0.000003672 -0.000000134 0.000002771 6 7 0.000002781 -0.000001850 0.000000229 7 7 0.000002253 -0.000000629 -0.000000263 8 7 -0.000002180 0.000001073 -0.000002209 9 7 -0.000003303 -0.000000987 -0.000005420 10 6 -0.000001222 -0.000001532 0.000001649 11 6 0.000001715 0.000000747 -0.000002020 12 6 -0.000000243 -0.000000790 -0.000000031 13 6 0.000001511 0.000000737 0.000000283 14 6 -0.000001244 -0.000000184 0.000001728 15 6 -0.000001636 0.000000448 0.000000773 16 6 0.000002620 0.000001387 0.000002709 17 6 -0.000000324 0.000001511 -0.000000029 18 6 0.000000099 0.000000161 -0.000001524 19 6 0.000003745 -0.000004205 0.000003204 20 6 0.000000084 -0.000000389 0.000000422 21 6 -0.000000686 -0.000000722 -0.000000985 22 6 0.000001262 -0.000002150 -0.000000472 23 6 0.000000057 -0.000002179 -0.000002174 24 6 -0.000001497 -0.000000912 -0.000000982 25 6 0.000001221 -0.000001598 -0.000000010 26 6 0.000001266 -0.000000554 -0.000000291 27 6 -0.000000059 0.000001073 -0.000001785 28 6 -0.000000892 0.000000711 0.000002635 29 6 -0.000000225 0.000000471 0.000000355 30 6 0.000001085 0.000001781 -0.000000800 31 6 -0.000000249 0.000001611 0.000001748 32 1 0.000001721 -0.000001990 -0.000000814 33 1 0.000000557 0.000001226 -0.000000187 34 1 -0.000001581 -0.000000178 0.000000544 35 1 -0.000000117 0.000001532 -0.000000035 36 1 0.000000544 0.000000628 0.000000948 37 1 -0.000000021 0.000000285 -0.000000079 38 1 0.000000280 -0.000001383 -0.000000498 39 1 -0.000001399 -0.000001791 -0.000001471 40 1 -0.000001247 -0.000000962 -0.000001294 41 1 -0.000001224 0.000000071 -0.000000580 42 1 -0.000000756 0.000001124 0.000000544 43 1 -0.000000254 0.000001732 0.000001011 44 1 0.000000733 0.000001328 0.000000364 45 1 0.000001253 -0.000000374 0.000000968 46 1 -0.000001737 0.000000655 -0.000000502 47 1 -0.000001388 0.000001536 0.000000123 48 1 -0.000001404 0.000001136 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001443 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 0.000005111 RMS 0.000000743 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= -3.58D-09 DEPred=-3.94D-09 R= 9.08D-01 Trust test= 9.08D-01 RLast= 6.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00021 0.00223 0.00387 0.00412 0.00503 Eigenvalues --- 0.00750 0.00846 0.00964 0.00972 0.01370 Eigenvalues --- 0.01556 0.01630 0.01720 0.01822 0.01892 Eigenvalues --- 0.01989 0.02000 0.02062 0.02104 0.02123 Eigenvalues --- 0.02157 0.02220 0.02242 0.02280 0.02367 Eigenvalues --- 0.02391 0.02482 0.02586 0.02680 0.02893 Eigenvalues --- 0.03192 0.03302 0.03586 0.04162 0.04607 Eigenvalues --- 0.04707 0.05015 0.05302 0.05364 0.05495 Eigenvalues --- 0.05557 0.05719 0.06355 0.06624 0.06983 Eigenvalues --- 0.07521 0.07630 0.08035 0.08145 0.10293 Eigenvalues --- 0.11905 0.13212 0.13278 0.13698 0.13913 Eigenvalues --- 0.14399 0.14659 0.14928 0.14942 0.15390 Eigenvalues --- 0.15669 0.15735 0.15821 0.15975 0.16230 Eigenvalues --- 0.16304 0.17617 0.18343 0.19078 0.19515 Eigenvalues --- 0.20134 0.21141 0.21273 0.21498 0.21628 Eigenvalues --- 0.22091 0.22643 0.23213 0.23349 0.23682 Eigenvalues --- 0.24289 0.24371 0.24784 0.25774 0.27098 Eigenvalues --- 0.27787 0.28009 0.28745 0.29297 0.29688 Eigenvalues --- 0.30734 0.31179 0.32697 0.33481 0.33711 Eigenvalues --- 0.33875 0.34262 0.34486 0.34850 0.35039 Eigenvalues --- 0.35231 0.35404 0.35573 0.35626 0.35686 Eigenvalues --- 0.35855 0.36016 0.36171 0.36683 0.36826 Eigenvalues --- 0.37147 0.37700 0.38176 0.39896 0.40025 Eigenvalues --- 0.40391 0.41747 0.42782 0.43078 0.44461 Eigenvalues --- 0.44740 0.45267 0.46431 0.47153 0.47621 Eigenvalues --- 0.48159 0.48934 0.49306 0.49962 0.50584 Eigenvalues --- 0.51285 0.52327 0.52384 0.54108 0.58116 Eigenvalues --- 0.60308 0.64498 1.24894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-2.37446869D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05074 0.00868 -0.09690 0.81051 0.22696 Iteration 1 RMS(Cart)= 0.00015646 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 3.27677 0.00000 0.00000 0.00001 0.00002 3.27678 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00001 -0.00001 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00001 2.54130 R9 2.73406 0.00000 0.00001 -0.00003 -0.00002 2.73404 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 -0.00002 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46150 0.00000 -0.00001 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 -0.00001 2.60703 R15 2.19147 -0.00001 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04226 R17 2.04187 0.00000 0.00000 0.00001 0.00002 2.04189 R18 2.93587 0.00000 0.00000 0.00001 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 -0.00001 -0.00001 2.95551 R22 2.88415 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84666 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00001 0.00001 2.64362 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 -0.00001 0.00000 0.00000 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 -0.00001 -0.00001 1.56297 A2 1.86269 0.00000 -0.00001 -0.00001 -0.00002 1.86267 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78777 A7 1.78552 0.00000 0.00000 0.00001 0.00001 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 0.00000 0.00001 0.00001 2.15101 A12 1.92903 0.00000 0.00000 -0.00001 -0.00001 1.92902 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95462 0.00000 0.00001 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00001 0.00000 1.90237 A17 1.85874 0.00000 -0.00001 0.00002 0.00001 1.85875 A18 1.93049 0.00000 0.00000 -0.00001 -0.00001 1.93048 A19 1.91786 0.00000 0.00000 -0.00003 -0.00003 1.91783 A20 1.89765 0.00000 0.00001 0.00001 0.00002 1.89767 A21 1.91446 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00001 0.00001 0.00001 1.86883 A24 1.91554 0.00000 -0.00001 0.00001 0.00000 1.91554 A25 1.90775 0.00000 0.00001 -0.00002 -0.00001 1.90774 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00001 0.00001 0.00002 1.94351 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 -0.00002 -0.00002 1.88488 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90272 0.00000 -0.00001 0.00002 0.00001 1.90273 A32 1.88972 0.00000 0.00001 -0.00001 0.00001 1.88973 A33 1.92198 0.00000 0.00001 0.00000 0.00001 1.92199 A34 1.92620 0.00000 0.00000 -0.00001 -0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A36 1.89908 0.00000 0.00000 0.00000 -0.00001 1.89907 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00001 1.98459 A40 2.14495 0.00000 0.00000 -0.00003 -0.00003 2.14492 A41 2.15356 0.00000 -0.00001 0.00003 0.00002 2.15358 A42 1.92600 0.00000 0.00000 0.00001 0.00001 1.92601 A43 2.11042 0.00000 0.00001 0.00001 0.00002 2.11044 A44 2.24653 0.00000 -0.00001 -0.00002 -0.00003 2.24651 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08170 0.00000 0.00000 0.00002 0.00003 2.08172 A47 2.20850 0.00000 0.00000 -0.00002 -0.00003 2.20847 A48 2.11361 0.00000 0.00000 -0.00001 -0.00001 2.11360 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 -0.00001 -0.00002 2.09983 A53 2.07672 0.00000 0.00000 0.00001 0.00002 2.07674 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09192 0.00000 0.00000 0.00002 0.00002 2.09194 A58 2.09360 0.00000 0.00000 -0.00002 -0.00003 2.09357 A59 2.09766 0.00000 0.00000 0.00001 0.00000 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00001 0.00001 2.09981 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 -0.00001 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00001 2.09221 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13994 0.00000 0.00000 -0.00001 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09313 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08840 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13765 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 -0.00001 0.00000 2.10151 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00001 0.00001 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14091 0.00000 0.00001 0.00004 0.00005 3.14096 A85 3.14258 0.00000 0.00000 -0.00003 -0.00002 3.14256 D1 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00005 D2 3.12813 0.00000 -0.00002 0.00000 -0.00002 3.12811 D3 0.00819 0.00000 -0.00001 -0.00004 -0.00005 0.00815 D4 -3.11231 0.00000 -0.00001 -0.00006 -0.00007 -3.11238 D5 1.24830 0.00000 0.00000 0.00001 0.00001 1.24831 D6 -0.86635 0.00000 0.00001 0.00000 0.00001 -0.86634 D7 -2.96656 0.00000 0.00001 -0.00001 0.00001 -2.96655 D8 0.00555 0.00000 0.00001 0.00000 0.00000 0.00555 D9 3.08550 0.00000 0.00003 0.00000 0.00002 3.08552 D10 -0.00683 0.00000 0.00000 0.00001 0.00001 -0.00682 D11 3.14109 0.00000 0.00001 -0.00002 -0.00001 3.14109 D12 -3.08006 0.00000 -0.00003 0.00001 -0.00002 -3.08008 D13 0.06786 0.00000 -0.00001 -0.00002 -0.00003 0.06783 D14 -1.59131 0.00000 -0.00002 -0.00005 -0.00007 -1.59138 D15 2.55003 0.00000 -0.00002 -0.00004 -0.00006 2.54997 D16 0.50562 0.00000 -0.00002 -0.00007 -0.00009 0.50552 D17 1.47517 0.00000 0.00001 -0.00005 -0.00004 1.47513 D18 -0.66667 0.00000 0.00000 -0.00004 -0.00003 -0.66671 D19 -2.71109 0.00000 0.00000 -0.00007 -0.00006 -2.71115 D20 -0.00268 0.00000 -0.00001 -0.00001 -0.00001 -0.00269 D21 3.13201 0.00000 0.00001 0.00000 0.00000 3.13201 D22 -0.00122 0.00000 0.00000 0.00001 0.00002 -0.00120 D23 -3.13578 0.00000 -0.00001 0.00001 0.00000 -3.13578 D24 0.00477 0.00000 0.00000 -0.00001 -0.00001 0.00475 D25 3.13973 0.00000 -0.00001 0.00002 0.00000 3.13974 D26 -0.00819 0.00000 0.00000 -0.00006 -0.00006 -0.00825 D27 -3.13626 0.00000 0.00003 -0.00001 0.00002 -3.13623 D28 0.01491 0.00000 0.00000 0.00003 0.00002 0.01494 D29 -3.13695 0.00000 0.00000 0.00011 0.00011 -3.13685 D30 0.94370 0.00000 -0.00001 -0.00005 -0.00007 0.94363 D31 3.06666 0.00000 -0.00002 -0.00005 -0.00006 3.06659 D32 -1.10038 0.00000 -0.00002 -0.00005 -0.00008 -1.10046 D33 3.06949 0.00000 -0.00001 -0.00005 -0.00007 3.06943 D34 -1.09073 0.00000 -0.00002 -0.00004 -0.00006 -1.09079 D35 1.02542 0.00000 -0.00002 -0.00005 -0.00008 1.02534 D36 -1.11838 0.00000 -0.00001 -0.00006 -0.00007 -1.11845 D37 1.00458 0.00000 -0.00001 -0.00005 -0.00006 1.00451 D38 3.12073 0.00000 -0.00002 -0.00006 -0.00008 3.12065 D39 -1.03819 0.00000 0.00000 0.00003 0.00003 -1.03816 D40 1.09355 0.00000 0.00000 0.00003 0.00003 1.09358 D41 -3.12669 0.00000 0.00001 0.00001 0.00002 -3.12667 D42 3.13099 0.00000 0.00001 0.00002 0.00002 3.13101 D43 -1.02046 0.00000 0.00000 0.00002 0.00002 -1.02044 D44 1.04249 0.00000 0.00001 0.00000 0.00001 1.04250 D45 1.02665 0.00000 0.00001 0.00004 0.00004 1.02669 D46 -3.12480 0.00000 0.00000 0.00004 0.00004 -3.12476 D47 -1.06185 0.00000 0.00001 0.00002 0.00003 -1.06182 D48 -0.03075 0.00000 0.00002 0.00001 0.00003 -0.03072 D49 -3.13925 0.00000 0.00001 0.00002 0.00003 -3.13922 D50 2.04193 0.00000 0.00003 0.00002 0.00004 2.04197 D51 -1.06657 0.00000 0.00001 0.00002 0.00004 -1.06653 D52 -2.13227 0.00000 0.00002 0.00001 0.00003 -2.13224 D53 1.04242 0.00000 0.00001 0.00002 0.00003 1.04244 D54 1.00525 0.00000 0.00001 0.00006 0.00006 1.00531 D55 3.10225 0.00000 0.00001 0.00005 0.00005 3.10230 D56 -1.08952 0.00000 0.00000 0.00005 0.00005 -1.08947 D57 -1.13326 0.00000 0.00001 0.00005 0.00006 -1.13320 D58 0.96374 0.00000 0.00001 0.00004 0.00005 0.96379 D59 3.05515 0.00000 0.00000 0.00004 0.00005 3.05520 D60 3.08315 0.00000 0.00000 0.00005 0.00005 3.08320 D61 -1.10304 0.00000 0.00000 0.00004 0.00004 -1.10299 D62 0.98838 0.00000 0.00000 0.00004 0.00004 0.98842 D63 2.36829 0.00000 0.00002 0.00005 0.00007 2.36836 D64 -0.78805 0.00000 -0.00001 -0.00001 -0.00003 -0.78807 D65 -1.76650 0.00000 0.00002 0.00006 0.00008 -1.76642 D66 1.36034 0.00000 -0.00001 0.00000 -0.00001 1.36033 D67 0.30830 0.00000 0.00002 0.00008 0.00009 0.30839 D68 -2.84804 0.00000 -0.00002 0.00002 0.00000 -2.84804 D69 -0.01462 0.00000 0.00001 0.00002 0.00002 -0.01460 D70 3.13812 0.00000 0.00001 -0.00007 -0.00007 3.13806 D71 3.10378 0.00000 0.00001 0.00004 0.00005 3.10383 D72 -0.02666 0.00000 0.00001 -0.00005 -0.00004 -0.02670 D73 2.83215 0.00000 0.00004 -0.00016 -0.00012 2.83203 D74 -0.30765 0.00000 0.00003 -0.00011 -0.00008 -0.30773 D75 -0.32111 0.00000 0.00004 -0.00006 -0.00003 -0.32113 D76 2.82228 0.00000 0.00003 -0.00002 0.00001 2.82229 D77 3.13160 0.00000 0.00000 0.00003 0.00003 3.13163 D78 -0.02914 0.00000 0.00000 0.00003 0.00003 -0.02911 D79 -0.01177 0.00000 0.00001 -0.00001 -0.00001 -0.01178 D80 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D81 -3.13523 0.00000 0.00000 -0.00003 -0.00004 -3.13526 D82 0.00040 0.00000 -0.00001 0.00000 0.00000 0.00039 D83 0.00813 0.00000 -0.00001 0.00001 0.00000 0.00813 D84 -3.13944 0.00000 -0.00001 0.00004 0.00003 -3.13940 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13905 0.00000 0.00000 0.00003 0.00003 3.13908 D87 -3.11542 0.00000 0.00001 0.00001 0.00001 -3.11541 D88 0.01636 0.00000 0.00001 0.00002 0.00003 0.01639 D89 3.13875 0.00000 -0.00002 -0.00003 -0.00004 3.13871 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D91 0.00694 0.00000 -0.00001 -0.00004 -0.00006 0.00689 D92 -3.13084 0.00000 0.00000 -0.00002 -0.00003 -3.13086 D93 3.14085 0.00000 0.00001 0.00003 0.00004 3.14088 D94 0.00207 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00001 -0.00002 -0.00002 3.13983 D97 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00005 D98 -3.13565 0.00000 0.00001 -0.00004 -0.00003 -3.13568 D99 3.13872 0.00000 0.00000 0.00002 0.00002 3.13874 D100 0.00312 0.00000 0.00000 -0.00001 -0.00001 0.00311 D101 -3.10885 0.00000 -0.00002 -0.00004 -0.00005 -3.10890 D102 0.02627 0.00000 -0.00001 -0.00002 -0.00003 0.02624 D103 0.00143 0.00000 -0.00001 -0.00004 -0.00005 0.00138 D104 3.13655 0.00000 0.00001 -0.00003 -0.00003 3.13652 D105 -0.02330 0.00000 0.00000 0.00002 0.00003 -0.02327 D106 3.10757 0.00000 0.00002 0.00005 0.00007 3.10764 D107 -3.13278 0.00000 -0.00001 0.00003 0.00002 -3.13275 D108 -0.00191 0.00000 0.00000 0.00006 0.00006 -0.00184 D109 3.13967 0.00000 0.00002 0.00002 0.00004 3.13971 D110 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D111 0.00460 0.00000 0.00001 0.00001 0.00002 0.00462 D112 -3.13508 0.00000 -0.00001 -0.00001 -0.00002 -3.13510 D113 -3.14069 0.00000 -0.00001 0.00000 -0.00001 -3.14070 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 0.00000 0.00002 0.00002 -0.00099 D116 3.13970 0.00000 0.00000 0.00002 0.00002 3.13972 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14120 0.00000 0.00001 0.00001 0.00001 3.14122 D119 -3.14013 0.00000 -0.00001 0.00000 -0.00001 -3.14015 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D121 3.13197 0.00000 0.00001 -0.00001 0.00001 3.13198 D122 0.00091 0.00000 0.00000 -0.00004 -0.00003 0.00088 D123 -0.00868 0.00000 0.00000 -0.00002 -0.00002 -0.00870 D124 -3.13974 0.00000 -0.00001 -0.00005 -0.00006 -3.13980 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000768 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-4.841081D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992084 7.926065 6.673567 2 9 0 -2.014816 10.809479 2.836517 3 9 0 2.403376 9.481389 -0.007480 4 8 0 1.073350 8.394672 4.461915 5 7 0 1.118804 11.163699 5.087850 6 7 0 2.143269 10.900504 5.930228 7 7 0 2.714053 12.533018 4.472744 8 7 0 -0.509804 7.358157 6.484999 9 7 0 3.787445 4.285025 11.983593 10 6 0 3.071005 11.746152 5.522281 11 6 0 1.479776 12.132156 4.227461 12 6 0 -0.105537 10.394778 5.142208 13 6 0 -0.065272 9.168604 4.189029 14 6 0 -1.364246 8.316348 4.369004 15 6 0 -1.369619 7.100445 3.431307 16 6 0 -1.497223 7.857250 5.797549 17 6 0 -2.208351 7.236465 8.038508 18 6 0 -0.889742 7.008558 7.764324 19 6 0 2.997208 4.747898 11.272173 20 6 0 0.110845 6.432062 8.681593 21 6 0 -0.107491 6.403002 10.064207 22 6 0 0.833207 5.848675 10.917252 23 6 0 2.017857 5.320136 10.392028 24 6 0 2.251837 5.352205 9.013165 25 6 0 1.301852 5.905338 8.168754 26 6 0 0.057808 9.654072 2.747314 27 6 0 1.183204 9.331100 1.991362 28 6 0 1.306008 9.807664 0.696307 29 6 0 0.342872 10.607310 0.103590 30 6 0 -0.785497 10.935975 0.846521 31 6 0 -0.906482 10.458403 2.140109 32 1 0 4.037506 11.801729 6.002625 33 1 0 0.820610 12.508856 3.458614 34 1 0 0.916376 7.957346 5.317500 35 1 0 -2.220397 8.952044 4.132463 36 1 0 -2.756585 7.022896 8.943858 37 1 0 -1.010541 6.831570 10.484848 38 1 0 0.658915 5.831514 11.986905 39 1 0 3.171061 4.943542 8.609375 40 1 0 1.477166 5.926969 7.099679 41 1 0 1.958995 8.713554 2.423466 42 1 0 0.474104 10.962869 -0.911101 43 1 0 -1.570924 11.558270 0.434624 44 1 0 -0.944826 11.045729 4.895001 45 1 0 -0.214846 10.059098 6.173875 46 1 0 -0.487748 6.482502 3.612399 47 1 0 -2.263869 6.495577 3.598290 48 1 0 -1.361973 7.422339 2.387558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898171 0.000000 3 F 8.727337 5.419647 0.000000 4 O 4.651746 4.243817 4.788050 0.000000 5 N 5.467739 3.874732 5.517489 2.839255 0.000000 6 N 5.980943 5.183532 6.110477 3.095136 1.352183 7 N 7.656868 5.292450 5.429675 4.451733 2.190481 8 N 2.553388 5.242910 7.426104 2.770128 4.368814 9 N 9.349629 12.645306 13.141678 8.990615 10.098964 10 C 7.258068 5.827200 6.012748 4.043194 2.083043 11 C 6.608492 3.987026 5.080781 3.766821 1.344797 12 C 4.095333 3.022174 5.800709 2.419297 1.446792 13 C 4.035227 2.884871 4.878806 1.403530 2.488034 14 C 2.848365 2.997909 5.891173 2.440624 3.845736 15 C 3.718372 3.811428 5.632908 2.950470 5.044444 16 C 1.733999 4.213226 7.179893 2.946283 4.275497 17 C 1.718386 6.313842 9.541784 4.990293 5.932918 18 C 2.539962 6.324245 8.795480 4.084232 5.335069 19 C 8.192651 11.533579 12.247006 7.961143 9.106962 20 C 3.986524 7.605598 9.489683 4.752256 6.026554 21 C 4.705001 8.677237 10.826810 6.061915 6.995153 22 C 6.079248 9.900459 11.619459 6.943424 7.893856 23 C 6.761458 10.172565 11.207784 6.746192 7.942910 24 C 6.292629 9.281010 9.921954 5.599938 7.103895 25 C 4.975622 7.967662 8.991791 4.470978 6.097199 26 C 5.263393 2.374593 3.622210 2.357386 2.980401 27 C 6.428856 3.623151 2.346652 2.644353 3.598722 28 C 7.598793 4.075783 1.343871 4.028708 4.599949 29 C 7.840638 3.615032 2.350683 4.942101 5.074888 30 C 6.919758 2.342501 3.607500 4.794227 4.654793 31 C 5.595955 1.355228 4.064709 3.683681 3.645326 32 H 8.055189 6.902131 6.646483 4.771588 3.124535 33 H 6.773073 3.363708 4.866675 4.242287 2.133724 34 H 4.137143 4.783496 5.734919 0.973612 3.220934 35 H 2.846988 2.274160 6.228853 3.356780 4.117577 36 H 2.454669 7.224130 10.620539 6.052932 6.858111 37 H 4.432865 8.679245 11.347481 6.562134 7.240790 38 H 6.778532 10.754468 12.658199 7.960339 8.731589 39 H 7.115276 9.727715 9.768910 5.788965 7.436616 40 H 4.914483 7.362567 8.000217 3.634614 5.621318 41 H 6.572418 4.511617 2.587769 2.245290 3.715921 42 H 8.874899 4.501433 2.594881 5.985319 6.036836 43 H 7.357787 2.554764 4.505991 5.763646 5.389141 44 H 4.133625 2.331962 6.139377 3.359866 2.075977 45 H 3.537311 3.865349 6.737803 2.713037 2.044069 46 H 4.210264 4.653672 5.518645 2.610574 5.164453 47 H 3.468995 4.387718 6.610584 3.935662 5.954210 48 H 4.613120 3.478575 4.914647 3.343529 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261671 0.000000 8 N 4.460357 6.420405 0.000000 9 N 9.116530 11.206892 7.625289 0.000000 10 C 1.319938 1.359448 5.744869 9.895972 0.000000 11 C 2.203771 1.320717 5.643224 11.272107 2.087478 12 C 2.435952 3.601436 3.344785 9.964384 3.472907 13 C 3.302862 4.373147 2.957500 9.972362 4.272884 14 C 4.627952 5.867162 2.475002 10.038599 5.724076 15 C 5.746776 6.875595 3.182881 10.376103 6.758247 16 C 4.746807 6.430611 1.302565 8.885700 6.005667 17 C 6.066846 8.062146 2.305052 7.760430 7.385139 18 C 5.264058 7.371668 1.379582 6.862649 6.569556 19 C 8.192689 10.340237 6.483026 1.159675 9.057718 20 C 5.627409 7.855747 2.463307 5.387984 6.854440 21 C 6.510240 8.763713 3.726246 4.831190 7.699428 22 C 7.218562 9.473632 4.871045 3.508506 8.300222 23 C 7.145900 9.356723 5.080106 2.595377 8.131251 24 C 6.348221 8.508416 4.247603 3.510045 7.330748 25 C 5.538110 7.718869 2.868417 4.832865 6.651979 26 C 4.004208 4.280312 4.423087 11.315729 4.599629 27 C 4.347347 4.330477 5.191489 11.493026 4.675859 28 C 5.411954 4.865349 6.542646 12.808588 5.492083 29 C 6.105498 5.331074 7.211549 13.891395 6.172672 30 C 5.867113 5.286482 6.683504 13.754321 6.114877 31 C 4.884817 4.780532 5.352284 12.531470 5.377526 32 H 2.098949 2.151011 6.376210 9.609129 1.080715 33 H 3.231888 2.148061 6.120352 12.211011 3.147175 34 H 3.246980 4.988189 1.938059 8.134235 4.363417 35 H 5.105882 6.106386 3.316780 10.932314 6.143090 36 H 6.937317 8.959921 3.347598 7.717529 8.244825 37 H 6.873667 9.084299 4.065320 5.634874 8.089450 38 H 8.036249 10.276009 5.828166 3.489891 9.088040 39 H 6.612079 8.655676 4.887956 3.492696 7.470988 40 H 5.152413 7.215993 2.524714 5.646769 6.236296 41 H 4.136918 4.399768 4.942481 10.693509 4.476144 42 H 7.042286 6.038918 8.286394 14.894462 6.981821 43 H 6.665549 5.968046 7.441369 14.662569 6.889633 44 H 3.260232 3.972118 4.039248 10.878863 4.124436 45 H 2.515558 4.194350 2.734754 9.116528 3.750672 46 H 5.640330 6.899309 3.003180 9.653138 6.634635 47 H 6.653133 7.873694 3.486241 10.574416 7.728593 48 H 6.077406 6.861561 4.185610 11.333276 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523581 0.000000 13 C 3.342348 1.553600 0.000000 14 C 4.761185 2.549914 1.563991 0.000000 15 C 5.837039 3.921443 2.559833 1.535488 0.000000 16 C 5.440820 2.967374 2.521402 1.506384 2.487596 17 C 7.217628 4.773397 4.810867 3.917132 4.684898 18 C 6.661477 4.353958 4.257732 3.669287 4.360477 19 C 10.317841 8.893298 8.893388 8.911221 9.278084 20 C 7.362360 5.317630 5.263346 4.932023 5.495817 21 C 8.331281 6.337220 6.493694 6.138051 6.787839 22 C 9.200733 7.409414 7.556333 7.334696 7.903084 23 C 9.202991 7.604038 7.591267 7.529457 7.943307 24 C 8.334673 6.780049 6.573141 6.590177 6.879566 25 C 7.371480 5.594265 5.325049 5.230598 5.568522 26 C 3.217721 2.512139 1.526227 2.538035 3.004398 27 C 3.596388 3.566524 2.532753 3.629381 3.683228 28 C 4.231136 4.701404 3.806300 4.779434 4.687029 29 C 4.541367 5.062994 4.350548 5.133860 5.128784 30 C 4.241824 4.382713 3.848986 4.427786 4.661932 31 C 3.585068 3.107758 2.563063 3.125047 3.627336 32 H 3.130875 4.459220 5.201468 6.632913 7.612539 33 H 1.080522 2.856845 3.532078 4.814512 5.835131 34 H 4.351396 2.648794 1.924637 2.495950 3.085089 35 H 4.879899 2.752035 2.166717 1.092270 2.154961 36 H 8.142217 5.731508 5.869892 4.953879 5.684884 37 H 8.570460 6.485313 6.781784 6.303429 7.067791 38 H 10.029002 8.261818 8.512784 8.264381 8.883884 39 H 8.587072 7.243847 6.918415 7.065804 7.216814 40 H 6.837689 5.128153 4.621601 4.608616 4.789382 41 H 3.894983 3.805308 2.724324 3.871282 3.833736 42 H 5.365019 6.107476 5.433383 6.185719 6.097061 43 H 4.901196 5.065809 4.698197 5.102168 5.375206 44 H 2.739458 1.090529 2.189888 2.811068 4.229434 45 H 3.310263 1.090397 2.180588 2.759684 4.196285 46 H 6.013988 4.218093 2.779593 2.168801 1.091946 47 H 6.795716 4.716550 3.511107 2.172217 1.092442 48 H 5.800272 4.242890 2.824212 2.173795 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431661 0.000000 18 C 2.226548 1.365961 0.000000 19 C 7.735599 6.614182 5.702979 0.000000 20 C 3.596492 2.537576 1.474756 4.228310 0.000000 21 C 4.717051 3.035083 2.503613 3.719906 1.400049 22 C 5.972992 4.411825 3.775558 2.453687 2.420809 23 C 6.316801 5.203096 4.267286 1.435702 2.792609 24 C 5.538130 4.938995 3.764656 2.454360 2.420719 25 C 4.155405 3.756380 2.486714 3.720902 1.399622 26 C 3.866603 6.243159 5.750390 10.265663 6.752764 27 C 4.883030 7.242798 6.558842 10.508559 7.369774 28 C 6.138802 8.536376 7.912850 11.845267 8.751452 29 C 6.585586 8.990788 8.553198 12.888579 9.542990 30 C 5.873482 8.211917 7.955594 12.700212 9.081686 31 C 4.526791 6.845938 6.597993 11.456145 7.748380 32 H 6.799574 7.999825 7.096186 8.866053 7.171392 33 H 5.699158 7.612368 7.191503 11.225941 8.044296 34 H 2.462910 4.205648 3.185783 7.077326 3.780541 35 H 2.119921 4.266210 4.328764 9.791512 5.699086 36 H 3.490187 1.079736 2.208304 6.610809 2.939391 37 H 4.822826 2.753773 2.728950 4.585152 2.160750 38 H 6.860078 5.077888 4.649082 2.674449 3.403840 39 H 6.179720 5.875497 4.633415 2.675630 3.403797 40 H 3.777368 4.022340 2.685860 4.594611 2.150443 41 H 4.905418 7.146836 6.288647 9.752124 6.912671 42 H 7.650947 10.058686 9.631182 13.907699 10.615082 43 H 6.516437 8.769457 8.653808 13.590492 9.854890 44 H 3.359484 5.097904 4.953261 9.791355 6.061241 45 H 2.575703 3.926599 3.505825 8.032358 4.421551 46 H 2.771976 4.808262 4.204381 8.592201 5.104663 47 H 2.697895 4.501948 4.416697 9.466879 5.610995 48 H 3.440273 5.717005 5.413301 10.251414 6.539474 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407730 1.399503 0.000000 24 C 2.788422 2.425808 1.398943 0.000000 25 C 2.413848 2.788742 2.407919 1.386166 0.000000 26 C 8.008352 9.046003 9.003690 7.910797 6.707657 27 C 8.683921 9.587560 9.346426 8.141210 7.064708 28 C 10.067138 10.971092 10.707551 9.482396 8.430044 29 C 10.820949 11.824564 11.688103 10.518593 9.384831 30 C 10.294333 11.398266 11.424236 10.348815 9.125757 31 C 8.937338 10.065503 10.151242 9.126179 7.870940 32 H 7.926141 8.358226 8.084361 7.338142 6.851521 33 H 9.043046 9.999472 10.058992 9.171646 8.125482 34 H 5.098580 5.984198 5.824000 4.714674 3.533975 35 H 6.793201 8.061560 8.386638 7.535315 6.162816 36 H 2.942303 4.261417 5.271800 5.280180 4.280261 37 H 1.084486 2.133650 3.385888 3.872659 3.401377 38 H 2.147264 1.083896 2.156817 3.407385 3.872609 39 H 3.872398 3.407510 2.156283 1.083985 2.147822 40 H 3.395022 3.872296 3.391188 2.142871 1.083570 41 H 8.245601 9.034342 8.661220 7.403280 6.428549 42 H 11.899078 12.891620 12.727307 11.538239 10.426292 43 H 11.020314 12.176404 12.285909 11.257003 10.001263 44 H 6.998338 8.150968 8.472143 7.719724 6.495278 45 H 5.339780 6.428507 6.725737 6.025026 4.851148 46 H 6.463493 7.450338 7.320691 6.160452 4.929113 47 H 6.816643 7.973554 8.116016 7.142813 5.826825 48 H 7.844980 8.947117 8.939466 7.825838 6.543660 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405874 1.385410 0.000000 29 C 2.824748 2.428693 1.385055 0.000000 30 C 2.442838 2.786049 2.381186 1.390390 0.000000 31 C 1.394813 2.379017 2.720871 2.393840 1.384227 32 H 5.572027 5.508293 6.292408 7.062264 7.113108 33 H 3.039343 3.518869 3.893892 3.885910 3.446240 34 H 3.197166 3.608545 4.993087 5.876740 5.635447 35 H 2.757117 4.038873 4.997478 5.053916 4.097845 36 H 7.296647 8.317869 9.606337 10.030205 9.206751 37 H 8.305258 9.121375 10.489951 11.129171 10.478270 38 H 10.017151 10.603437 11.987748 12.810983 12.338963 39 H 8.139115 8.185374 9.473899 10.603080 10.574759 40 H 5.903300 6.145684 7.489477 8.493378 8.325370 41 H 2.145685 1.081633 2.146287 3.402938 3.867577 42 H 3.907718 3.404377 2.147166 1.083163 2.162534 43 H 3.409879 3.868971 3.377845 2.162527 1.083423 44 H 2.748553 3.987428 4.922204 4.980763 4.053101 45 H 3.461171 4.469669 5.690340 6.120453 5.429112 46 H 3.332396 3.678907 4.772616 5.478660 5.250921 47 H 4.011288 4.743914 5.668813 5.992860 5.429084 48 H 2.669426 3.205974 3.958312 4.273997 3.879789 31 32 33 34 35 31 C 0.000000 32 H 6.416119 0.000000 33 H 2.987584 4.161784 0.000000 34 H 4.435529 4.999013 4.917405 0.000000 35 H 2.822227 7.125978 4.727865 3.497582 0.000000 36 H 7.843252 8.811797 8.542832 5.245409 5.211395 37 H 9.099418 8.383053 9.216976 5.628665 6.805362 38 H 10.991723 9.103293 10.832580 7.004742 8.928628 39 H 9.428227 7.387869 9.449282 5.000306 8.073330 40 H 7.128324 6.501667 7.550474 2.759180 5.623826 41 H 3.366860 5.164051 4.095335 3.167702 4.521599 42 H 3.386796 7.823116 4.648070 6.929953 6.061460 43 H 2.135385 7.906731 3.970839 6.557118 4.570366 44 H 2.817064 5.159652 2.705682 3.630522 2.567501 45 H 4.112065 4.598760 3.800806 2.535824 3.068414 46 H 4.260372 7.381415 6.168662 2.655956 3.061238 47 H 4.435400 8.581574 6.759663 3.899540 2.514251 48 H 3.079998 7.835952 5.637684 3.749889 2.474183 36 37 38 39 40 36 H 0.000000 37 H 2.336648 0.000000 38 H 4.727067 2.458327 0.000000 39 H 6.290674 4.956596 4.301986 0.000000 40 H 4.746229 4.297250 4.956170 2.472973 0.000000 41 H 8.222562 8.794651 10.072523 7.344901 5.464813 42 H 11.094186 12.212267 13.882490 11.582114 9.515200 43 H 9.715065 11.120375 13.085225 11.535494 9.242584 44 H 5.988230 7.000703 8.947353 8.244622 6.076870 45 H 4.832367 5.443763 7.240666 6.600375 4.560099 46 H 5.819288 6.901139 8.477675 6.381618 4.041117 47 H 5.394065 7.007739 8.908003 7.553692 5.155422 48 H 6.714877 8.126415 9.937916 8.087265 5.700958 41 42 43 44 45 41 H 0.000000 42 H 4.287617 0.000000 43 H 4.950579 2.519448 0.000000 44 H 4.469866 5.977546 4.533174 0.000000 45 H 4.538903 7.175538 6.084856 1.772521 0.000000 46 H 3.518196 6.439014 6.085635 4.762041 4.407684 47 H 4.912454 6.912872 6.009976 4.911742 4.850857 48 H 3.563334 5.175682 4.578596 4.426085 4.754429 46 47 48 46 H 0.000000 47 H 1.776225 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321954 0.0729802 0.0655218 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5398072111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4973537919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000109 -0.000010 0.000012 Rot= 1.000000 0.000000 0.000000 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2406 73. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000005879 0.000003456 0.000003206 2 9 0.000000732 0.000000565 -0.000000557 3 9 -0.000000101 0.000000316 -0.000000309 4 8 -0.000001993 0.000000597 0.000001771 5 7 0.000005016 0.000005033 -0.000000745 6 7 0.000001926 -0.000002812 0.000002333 7 7 -0.000004514 0.000003844 -0.000005385 8 7 0.000001890 0.000004689 -0.000003959 9 7 -0.000002030 -0.000002639 -0.000001880 10 6 -0.000000074 -0.000005323 0.000002131 11 6 0.000004738 -0.000000407 -0.000001616 12 6 -0.000008176 -0.000005742 0.000000425 13 6 0.000003182 0.000003982 -0.000004845 14 6 0.000001408 0.000001106 0.000001150 15 6 -0.000003235 0.000001260 0.000000523 16 6 -0.000006989 -0.000005287 -0.000000892 17 6 -0.000002471 -0.000001001 0.000000970 18 6 0.000000679 0.000003585 0.000004815 19 6 -0.000000231 -0.000002009 -0.000001579 20 6 0.000002615 0.000000073 -0.000003589 21 6 -0.000000356 -0.000002459 -0.000003027 22 6 0.000000668 -0.000003528 -0.000001381 23 6 0.000002495 -0.000002643 -0.000003986 24 6 -0.000001834 0.000000186 0.000003559 25 6 -0.000002672 0.000001259 0.000000386 26 6 0.000002385 -0.000000449 0.000002330 27 6 -0.000001632 -0.000000764 -0.000000305 28 6 -0.000001198 -0.000000979 0.000001569 29 6 0.000000867 0.000001769 -0.000001454 30 6 -0.000001897 0.000001874 0.000002908 31 6 -0.000002235 -0.000000837 -0.000000900 32 1 0.000004064 -0.000001223 -0.000000143 33 1 0.000005137 -0.000000650 0.000004988 34 1 0.000001099 -0.000000050 -0.000000552 35 1 -0.000001053 -0.000000538 0.000000471 36 1 -0.000001867 -0.000000143 0.000000000 37 1 0.000001137 -0.000000600 0.000001864 38 1 0.000000941 -0.000000227 0.000000071 39 1 -0.000001542 -0.000002139 -0.000002187 40 1 -0.000001133 -0.000001946 -0.000002105 41 1 -0.000002072 -0.000000329 -0.000000397 42 1 -0.000000823 0.000001326 0.000000470 43 1 0.000000549 0.000002736 0.000000955 44 1 0.000003783 -0.000001516 0.000003531 45 1 0.000001721 0.000003257 0.000001188 46 1 -0.000000836 0.000001234 -0.000000146 47 1 -0.000000786 0.000002011 0.000000065 48 1 -0.000001161 0.000002086 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008176 RMS 0.000002548 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 0.000007575 RMS 0.000001718 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= 2.28D-09 DEPred=-4.84D-10 R=-4.71D+00 Trust test=-4.71D+00 RLast= 4.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00185 0.00284 0.00367 0.00425 0.00639 Eigenvalues --- 0.00816 0.00861 0.00944 0.01266 0.01528 Eigenvalues --- 0.01579 0.01715 0.01813 0.01877 0.01967 Eigenvalues --- 0.01993 0.02061 0.02088 0.02121 0.02129 Eigenvalues --- 0.02193 0.02230 0.02268 0.02291 0.02332 Eigenvalues --- 0.02405 0.02502 0.02572 0.02696 0.02902 Eigenvalues --- 0.03224 0.03385 0.03882 0.04195 0.04581 Eigenvalues --- 0.04784 0.05017 0.05289 0.05425 0.05450 Eigenvalues --- 0.05521 0.05730 0.06493 0.06795 0.06992 Eigenvalues --- 0.07501 0.07950 0.08045 0.08384 0.10406 Eigenvalues --- 0.11972 0.13278 0.13661 0.13892 0.14013 Eigenvalues --- 0.14422 0.14681 0.14913 0.15327 0.15412 Eigenvalues --- 0.15697 0.15793 0.15905 0.16231 0.16256 Eigenvalues --- 0.16861 0.17610 0.18943 0.19252 0.19472 Eigenvalues --- 0.20384 0.21140 0.21282 0.21510 0.21761 Eigenvalues --- 0.22379 0.22774 0.23255 0.23421 0.23833 Eigenvalues --- 0.24303 0.24447 0.24809 0.25870 0.27450 Eigenvalues --- 0.27767 0.28042 0.28905 0.29437 0.29800 Eigenvalues --- 0.30693 0.31252 0.32801 0.33596 0.33831 Eigenvalues --- 0.33923 0.34351 0.34606 0.34950 0.35130 Eigenvalues --- 0.35266 0.35403 0.35584 0.35636 0.35687 Eigenvalues --- 0.35863 0.36175 0.36272 0.36751 0.37071 Eigenvalues --- 0.37258 0.37836 0.38311 0.39900 0.40086 Eigenvalues --- 0.40143 0.41867 0.42807 0.43101 0.44376 Eigenvalues --- 0.44709 0.45409 0.46460 0.47123 0.47720 Eigenvalues --- 0.48251 0.48899 0.49291 0.50132 0.50643 Eigenvalues --- 0.51326 0.52210 0.52706 0.53696 0.58124 Eigenvalues --- 0.60317 0.64742 1.24805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-1.72738098D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04816 0.25122 0.02236 0.25076 0.42750 Iteration 1 RMS(Cart)= 0.00017045 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 3.27678 0.00000 -0.00001 0.00000 -0.00002 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 -0.00001 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00001 0.00000 0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73404 0.00001 0.00002 0.00000 0.00003 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56899 0.00001 0.00002 0.00000 0.00002 2.56900 R12 2.49579 -0.00001 -0.00001 0.00000 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00001 0.00000 0.00001 2.04226 R17 2.04189 -0.00001 -0.00001 0.00000 -0.00001 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95551 0.00000 0.00001 0.00001 0.00002 2.95553 R22 2.88415 0.00000 -0.00001 -0.00001 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 -0.00001 0.00000 -0.00001 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64362 0.00000 -0.00001 0.00000 -0.00001 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56297 0.00000 0.00001 0.00000 0.00001 1.56298 A2 1.86267 0.00000 0.00001 0.00000 0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 -0.00001 0.00000 -0.00001 1.78552 A8 1.95815 0.00000 0.00001 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12252 0.00000 0.00001 0.00000 0.00001 2.12254 A11 2.15101 0.00000 -0.00001 0.00000 -0.00001 2.15099 A12 1.92902 0.00000 0.00001 0.00000 0.00001 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90237 0.00000 -0.00001 -0.00001 -0.00001 1.90236 A17 1.85875 0.00000 -0.00002 0.00000 -0.00002 1.85874 A18 1.93048 0.00000 0.00001 0.00000 0.00001 1.93049 A19 1.91783 0.00000 0.00002 0.00000 0.00002 1.91785 A20 1.89767 0.00000 -0.00001 0.00000 -0.00001 1.89766 A21 1.91447 0.00000 -0.00001 0.00000 -0.00001 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86883 0.00000 -0.00001 0.00000 -0.00001 1.86882 A24 1.91554 0.00000 0.00000 0.00000 -0.00001 1.91553 A25 1.90774 0.00000 0.00002 0.00000 0.00002 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94351 0.00000 -0.00001 0.00000 -0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88488 0.00000 0.00002 0.00000 0.00002 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90273 0.00000 -0.00001 -0.00001 -0.00002 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 -0.00001 0.00001 0.00000 1.92199 A34 1.92620 0.00000 0.00001 0.00000 0.00000 1.92620 A35 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A36 1.89907 0.00000 0.00001 0.00000 0.00000 1.89907 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 -0.00001 0.00000 0.00000 1.98459 A40 2.14492 0.00001 0.00003 0.00000 0.00003 2.14496 A41 2.15358 -0.00001 -0.00003 0.00000 -0.00003 2.15355 A42 1.92601 0.00000 -0.00001 0.00000 -0.00001 1.92600 A43 2.11044 0.00000 -0.00001 0.00000 -0.00001 2.11042 A44 2.24651 0.00000 0.00002 0.00000 0.00002 2.24653 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 -0.00001 -0.00002 0.00000 -0.00002 2.08170 A47 2.20847 0.00001 0.00003 -0.00001 0.00002 2.20849 A48 2.11360 0.00000 0.00001 0.00000 0.00001 2.11361 A49 2.09043 0.00000 -0.00001 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09983 0.00000 0.00001 0.00000 0.00001 2.09984 A53 2.07674 0.00000 -0.00002 0.00000 -0.00001 2.07673 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09194 0.00000 -0.00002 -0.00001 -0.00002 2.09192 A58 2.09357 0.00000 0.00002 0.00000 0.00003 2.09360 A59 2.09766 0.00000 -0.00001 0.00000 0.00000 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00001 0.00000 0.00001 2.09481 A62 2.09981 0.00000 -0.00001 0.00000 -0.00001 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 -0.00001 0.00000 -0.00001 2.09220 A66 2.09878 0.00000 -0.00001 0.00000 -0.00001 2.09877 A67 2.13993 0.00000 0.00001 0.00000 0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 -0.00001 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10151 0.00000 0.00000 0.00000 0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 -0.00001 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00001 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14096 0.00000 -0.00003 -0.00001 -0.00004 3.14092 A85 3.14256 0.00000 0.00002 0.00000 0.00002 3.14258 D1 0.00005 0.00000 -0.00006 0.00000 -0.00005 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00815 0.00000 0.00004 0.00000 0.00004 0.00818 D4 -3.11238 0.00000 0.00007 0.00000 0.00007 -3.11231 D5 1.24831 0.00000 -0.00001 0.00000 -0.00001 1.24830 D6 -0.86634 0.00000 0.00000 0.00001 0.00001 -0.86633 D7 -2.96655 0.00000 0.00001 0.00000 0.00001 -2.96654 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08552 0.00000 -0.00001 0.00001 0.00000 3.08552 D10 -0.00682 0.00000 -0.00001 0.00000 -0.00001 -0.00683 D11 3.14109 0.00000 0.00002 0.00001 0.00002 3.14111 D12 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-3.13922 0.00000 -0.00003 0.00000 -0.00003 -3.13925 D50 2.04197 0.00000 -0.00002 -0.00001 -0.00004 2.04193 D51 -1.06653 0.00000 -0.00003 0.00000 -0.00003 -1.06657 D52 -2.13224 0.00000 -0.00001 -0.00002 -0.00003 -2.13227 D53 1.04244 0.00000 -0.00002 0.00000 -0.00002 1.04242 D54 1.00531 0.00000 -0.00006 0.00001 -0.00004 1.00527 D55 3.10230 0.00000 -0.00005 0.00001 -0.00004 3.10227 D56 -1.08947 0.00000 -0.00005 0.00001 -0.00004 -1.08951 D57 -1.13320 0.00000 -0.00005 0.00001 -0.00004 -1.13324 D58 0.96379 0.00000 -0.00004 0.00001 -0.00004 0.96375 D59 3.05520 0.00000 -0.00004 0.00000 -0.00004 3.05516 D60 3.08320 0.00000 -0.00005 0.00002 -0.00003 3.08317 D61 -1.10299 0.00000 -0.00004 0.00002 -0.00003 -1.10302 D62 0.98842 0.00000 -0.00004 0.00001 -0.00003 0.98839 D63 2.36836 0.00000 -0.00006 0.00000 -0.00006 2.36830 D64 -0.78807 0.00000 0.00001 0.00000 0.00000 -0.78807 D65 -1.76642 0.00000 -0.00007 0.00001 -0.00006 -1.76649 D66 1.36033 0.00000 -0.00001 0.00000 -0.00001 1.36033 D67 0.30839 0.00000 -0.00008 0.00000 -0.00009 0.30830 D68 -2.84804 0.00000 -0.00002 -0.00001 -0.00003 -2.84807 D69 -0.01460 0.00000 -0.00002 0.00000 -0.00002 -0.01462 D70 3.13806 0.00000 0.00007 0.00001 0.00008 3.13814 D71 3.10383 0.00000 -0.00005 0.00000 -0.00005 3.10378 D72 -0.02670 0.00000 0.00004 0.00001 0.00005 -0.02665 D73 2.83203 0.00000 0.00012 -0.00003 0.00009 2.83212 D74 -0.30773 0.00000 0.00009 -0.00004 0.00005 -0.30768 D75 -0.32113 0.00000 0.00003 -0.00004 -0.00001 -0.32114 D76 2.82229 0.00000 -0.00001 -0.00005 -0.00005 2.82224 D77 3.13163 0.00000 -0.00002 -0.00002 -0.00005 3.13158 D78 -0.02911 0.00000 -0.00003 -0.00002 -0.00005 -0.02916 D79 -0.01178 0.00000 0.00001 -0.00001 0.00000 -0.01178 D80 3.11066 0.00000 0.00001 -0.00001 0.00000 3.11066 D81 -3.13526 0.00000 0.00003 0.00002 0.00005 -3.13521 D82 0.00039 0.00000 0.00000 0.00002 0.00001 0.00041 D83 0.00813 0.00000 -0.00001 0.00001 0.00000 0.00813 D84 -3.13940 0.00000 -0.00004 0.00001 -0.00003 -3.13944 D85 0.00728 0.00000 -0.00001 0.00001 -0.00001 0.00728 D86 3.13908 0.00000 -0.00003 0.00001 -0.00002 3.13906 D87 -3.11541 0.00000 -0.00001 0.00000 0.00000 -3.11541 D88 0.01639 0.00000 -0.00002 0.00001 -0.00002 0.01637 D89 3.13871 0.00000 0.00003 0.00001 0.00003 3.13874 D90 0.00096 0.00000 0.00001 0.00001 0.00001 0.00097 D91 0.00689 0.00000 0.00005 0.00000 0.00005 0.00694 D92 -3.13086 0.00000 0.00002 0.00000 0.00003 -3.13084 D93 3.14088 0.00000 -0.00002 -0.00001 -0.00003 3.14085 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00457 D96 3.13983 0.00000 0.00002 0.00000 0.00002 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13568 0.00000 0.00004 0.00000 0.00004 -3.13564 D99 3.13874 0.00000 -0.00002 0.00000 -0.00003 3.13872 D100 0.00311 0.00000 0.00001 0.00000 0.00001 0.00312 D101 -3.10890 0.00000 0.00003 0.00002 0.00005 -3.10885 D102 0.02624 0.00000 0.00002 0.00002 0.00003 0.02628 D103 0.00138 0.00000 0.00004 0.00000 0.00004 0.00142 D104 3.13652 0.00000 0.00003 0.00000 0.00003 3.13655 D105 -0.02327 0.00000 -0.00002 -0.00001 -0.00003 -0.02330 D106 3.10764 0.00000 -0.00005 -0.00002 -0.00006 3.10758 D107 -3.13275 0.00000 -0.00003 0.00001 -0.00002 -3.13278 D108 -0.00184 0.00000 -0.00006 0.00000 -0.00006 -0.00190 D109 3.13971 0.00000 -0.00002 0.00000 -0.00003 3.13968 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00462 0.00000 -0.00001 0.00000 -0.00001 0.00460 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D115 -0.00099 0.00000 -0.00002 0.00000 -0.00003 -0.00102 D116 3.13972 0.00000 -0.00002 0.00000 -0.00002 3.13970 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00057 D118 3.14122 0.00000 -0.00001 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D120 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00050 D121 3.13198 0.00000 0.00001 -0.00001 0.00000 3.13197 D122 0.00088 0.00000 0.00003 0.00000 0.00003 0.00091 D123 -0.00870 0.00000 0.00002 -0.00001 0.00001 -0.00869 D124 -3.13980 0.00000 0.00005 0.00000 0.00005 -3.13975 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000917 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-2.721528D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992079 7.926209 6.673689 2 9 0 -2.014855 10.809327 2.836346 3 9 0 2.403586 9.481306 -0.007294 4 8 0 1.073334 8.394746 4.462043 5 7 0 1.118711 11.163846 5.087781 6 7 0 2.143233 10.900685 5.930105 7 7 0 2.713858 12.533255 4.472610 8 7 0 -0.509819 7.358279 6.485080 9 7 0 3.787329 4.284540 11.983416 10 6 0 3.070906 11.746382 5.522119 11 6 0 1.479596 12.132330 4.227387 12 6 0 -0.105603 10.394860 5.142192 13 6 0 -0.065291 9.168644 4.189074 14 6 0 -1.364264 8.316373 4.369067 15 6 0 -1.369596 7.100437 3.431413 16 6 0 -1.497257 7.857326 5.797626 17 6 0 -2.208338 7.236617 8.038628 18 6 0 -0.889731 7.008708 7.764423 19 6 0 2.997165 4.747549 11.272004 20 6 0 0.110867 6.432135 8.681626 21 6 0 -0.107427 6.402976 10.064244 22 6 0 0.833264 5.848524 10.917213 23 6 0 2.017862 5.319948 10.391914 24 6 0 2.251802 5.352120 9.013052 25 6 0 1.301827 5.905380 8.168713 26 6 0 0.057832 9.654018 2.747338 27 6 0 1.183276 9.331040 1.991464 28 6 0 1.306154 9.807564 0.696402 29 6 0 0.343042 10.607174 0.103597 30 6 0 -0.785396 10.935817 0.846438 31 6 0 -0.906460 10.458270 2.140028 32 1 0 4.037437 11.802008 6.002407 33 1 0 0.820374 12.509024 3.458596 34 1 0 0.916347 7.957462 5.317646 35 1 0 -2.220435 8.952023 4.132479 36 1 0 -2.756583 7.023039 8.943969 37 1 0 -1.010431 6.831565 10.484963 38 1 0 0.659011 5.831308 11.986873 39 1 0 3.170975 4.943414 8.609190 40 1 0 1.477102 5.927055 7.099631 41 1 0 1.959054 8.713531 2.423642 42 1 0 0.474336 10.962721 -0.911090 43 1 0 -1.570805 11.558086 0.434468 44 1 0 -0.944917 11.045766 4.894972 45 1 0 -0.214876 10.059247 6.173885 46 1 0 -0.487693 6.482541 3.612513 47 1 0 -2.263816 6.495535 3.598423 48 1 0 -1.361975 7.422300 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898217 0.000000 3 F 8.727374 5.419645 0.000000 4 O 4.651719 4.243819 4.788021 0.000000 5 N 5.467723 3.874775 5.517393 2.839282 0.000000 6 N 5.980958 5.183568 6.110247 3.095096 1.352186 7 N 7.656849 5.292449 5.429567 4.451818 2.190482 8 N 2.553377 5.242912 7.426041 2.770076 4.368856 9 N 9.349616 12.645437 13.141470 8.990585 10.099315 10 C 7.258073 5.827213 6.012511 4.043207 2.083042 11 C 6.608458 3.987044 5.080768 3.766914 1.344796 12 C 4.095298 3.022243 5.800674 2.419287 1.446805 13 C 4.035226 2.884876 4.878792 1.403530 2.488044 14 C 2.848384 2.997886 5.891205 2.440630 3.845754 15 C 3.718427 3.811342 5.632952 2.950482 5.044454 16 C 1.733991 4.213240 7.179901 2.946276 4.275540 17 C 1.718385 6.313907 9.541767 4.990250 5.932949 18 C 2.539956 6.324282 8.795412 4.084170 5.335113 19 C 8.192645 11.533682 12.246769 7.961077 9.107254 20 C 3.986520 7.605642 9.489538 4.752164 6.026654 21 C 4.705031 8.677368 10.826688 6.061848 6.995319 22 C 6.079270 9.900594 11.619289 6.943350 7.894075 23 C 6.761456 10.172644 11.207551 6.746101 7.943138 24 C 6.292602 9.281011 9.921686 5.599826 7.104070 25 C 4.975587 7.967634 8.991562 4.470856 6.097305 26 C 5.263412 2.374593 3.622208 2.357376 2.980389 27 C 6.428870 3.623147 2.346651 2.644332 3.598683 28 C 7.598832 4.075780 1.343872 4.028685 4.599874 29 C 7.840709 3.615033 2.350684 4.942086 5.074804 30 C 6.919829 2.342499 3.607502 4.794217 4.654740 31 C 5.596001 1.355227 4.064708 3.683676 3.645326 32 H 8.055218 6.902144 6.646174 4.771589 3.124540 33 H 6.773021 3.363732 4.866830 4.242426 2.133718 34 H 4.137103 4.783505 5.734890 0.973612 3.220976 35 H 2.847012 2.274159 6.228919 3.356797 4.117604 36 H 2.454658 7.224209 10.620524 6.052893 6.858161 37 H 4.432943 8.679446 11.347427 6.562102 7.240959 38 H 6.778569 10.754644 12.658044 7.960273 8.731825 39 H 7.115227 9.727666 9.768579 5.788836 7.436793 40 H 4.914429 7.362468 7.999965 3.634474 5.621384 41 H 6.572403 4.511611 2.587767 2.245262 3.715892 42 H 8.874982 4.501431 2.594888 5.985303 6.036731 43 H 7.357882 2.554768 4.505991 5.763640 5.389085 44 H 4.133563 2.332083 6.139399 3.359862 2.075977 45 H 3.537303 3.865451 6.737754 2.713016 2.044069 46 H 4.210335 4.653572 5.518613 2.610562 5.164453 47 H 3.469070 4.387658 6.610648 3.935660 5.954226 48 H 4.613161 3.478437 4.914746 3.343572 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460418 6.420476 0.000000 9 N 9.116963 11.207402 7.625290 0.000000 10 C 1.319937 1.359457 5.744940 9.896500 0.000000 11 C 2.203772 1.320711 5.643271 11.272507 2.087475 12 C 2.435965 3.601449 3.344782 9.964601 3.472919 13 C 3.302837 4.373176 2.957478 9.972408 4.272876 14 C 4.627964 5.867189 2.474981 10.038571 5.724092 15 C 5.746765 6.875624 3.182857 10.375929 6.758248 16 C 4.746867 6.430666 1.302565 8.885699 6.005728 17 C 6.066913 8.062188 2.305055 7.760421 7.385202 18 C 5.264132 7.371737 1.379584 6.862644 6.569637 19 C 8.193056 10.340660 6.483016 1.159673 9.058161 20 C 5.627550 7.855892 2.463292 5.387982 6.854599 21 C 6.510450 8.763923 3.726249 4.831161 7.699655 22 C 7.218837 9.473921 4.871041 3.508466 8.300531 23 C 7.146194 9.357049 5.080089 2.595374 8.131596 24 C 6.348459 8.508691 4.247572 3.510076 7.331039 25 C 5.538267 7.719050 2.868378 4.832888 6.652173 26 C 4.004133 4.280309 4.423049 11.315723 4.599567 27 C 4.347205 4.330467 5.191430 11.492926 4.675740 28 C 5.411770 4.865261 6.542594 12.808462 5.491895 29 C 6.105328 5.330931 7.211520 13.891325 6.172473 30 C 5.867007 5.286370 6.683487 13.754329 6.114742 31 C 4.884776 4.780502 5.352266 12.531516 5.377473 32 H 2.098957 2.151014 6.376303 9.609753 1.080719 33 H 3.231883 2.148044 6.120392 12.211369 3.147165 34 H 3.246986 4.988288 1.938007 8.134211 4.363468 35 H 5.105913 6.106404 3.316770 10.932330 6.143113 36 H 6.937414 8.959981 3.347607 7.717538 8.244917 37 H 6.873868 9.084492 4.065354 5.634821 8.089657 38 H 8.036538 10.276315 5.828167 3.489824 9.088365 39 H 6.612324 8.655977 4.887909 3.492765 7.471305 40 H 5.152525 7.216140 2.524664 5.646801 6.236451 41 H 4.136767 4.399806 4.942400 10.693354 4.476043 42 H 7.042088 6.038730 8.286368 14.894372 6.981581 43 H 6.665454 5.967904 7.441369 14.662615 6.889494 44 H 3.260248 3.972109 4.039222 10.879079 4.124441 45 H 2.515576 4.194346 2.734788 9.116772 3.750678 46 H 5.640302 6.899336 3.003173 9.652929 6.634625 47 H 6.653132 7.873723 3.486204 10.574165 7.728601 48 H 6.077384 6.861582 4.185591 11.333116 6.940676 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342390 1.553597 0.000000 14 C 4.761212 2.549914 1.564001 0.000000 15 C 5.837072 3.921437 2.559833 1.535488 0.000000 16 C 5.440860 2.967384 2.521412 1.506383 2.487597 17 C 7.217646 4.773398 4.810868 3.917143 4.684918 18 C 6.661519 4.353961 4.257717 3.669280 4.360465 19 C 10.318170 8.893474 8.893403 8.911179 9.277907 20 C 7.362464 5.317672 5.263320 4.931990 5.495737 21 C 8.331448 6.337328 6.493714 6.138059 6.787780 22 C 9.200964 7.409555 7.556352 7.334687 7.902979 23 C 9.203242 7.604170 7.591259 7.529410 7.943146 24 C 8.334875 6.780129 6.573093 6.590093 6.879377 25 C 7.371604 5.594293 5.324981 5.230510 5.568363 26 C 3.217762 2.512148 1.526220 2.538042 3.004377 27 C 3.596439 3.566512 2.532741 3.629395 3.683232 28 C 4.231131 4.701385 3.806288 4.779461 4.687052 29 C 4.541310 5.062984 4.350543 5.133897 5.128810 30 C 4.241774 4.382722 3.848982 4.427809 4.661923 31 C 3.585081 3.107794 2.563063 3.125048 3.627288 32 H 3.130872 4.459239 5.201457 6.632935 7.612541 33 H 1.080515 2.856855 3.532158 4.814554 5.835197 34 H 4.351486 2.648787 1.924643 2.495958 3.085109 35 H 4.879917 2.752057 2.166743 1.092270 2.154945 36 H 8.142248 5.731525 5.869898 4.953887 5.684892 37 H 8.570624 6.485444 6.781847 6.303494 7.067804 38 H 10.029250 8.261979 8.512820 8.264391 8.883796 39 H 8.587285 7.243915 6.918339 7.065684 7.216572 40 H 6.837779 5.128138 4.621495 4.608490 4.789189 41 H 3.895069 3.805284 2.724307 3.871286 3.833743 42 H 5.364930 6.107456 5.433376 6.185763 6.097103 43 H 4.901116 5.065825 4.698198 5.102199 5.375202 44 H 2.739444 1.090525 2.189890 2.811052 4.229418 45 H 3.310251 1.090397 2.180602 2.759723 4.196318 46 H 6.014018 4.218075 2.779568 2.168800 1.091946 47 H 6.795748 4.716550 3.511111 2.172219 1.092442 48 H 5.800303 4.242884 2.824220 2.173791 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365962 0.000000 19 C 7.735591 6.614185 5.702976 0.000000 20 C 3.596483 2.537587 1.474752 4.228310 0.000000 21 C 4.717074 3.035112 2.503615 3.719895 1.400048 22 C 5.973005 4.411847 3.775556 2.453669 2.420808 23 C 6.316789 5.203108 4.267284 1.435700 2.792610 24 C 5.538092 4.938995 3.764650 2.454371 2.420718 25 C 4.155360 3.756377 2.486706 3.720909 1.399619 26 C 3.866608 6.243164 5.750364 10.265625 6.752712 27 C 4.883027 7.242778 6.558783 10.508426 7.369666 28 C 6.138812 8.536375 7.912801 11.845110 8.751344 29 C 6.585615 8.990824 8.553183 12.888479 9.542926 30 C 5.873509 8.211969 7.955601 12.700191 9.081663 31 C 4.526806 6.845978 6.597998 11.456161 7.748369 32 H 6.799653 7.999918 7.096296 8.866578 7.171590 33 H 5.699190 7.612363 7.191529 11.226231 8.044378 34 H 2.462902 4.205593 3.185713 7.077268 3.780447 35 H 2.119920 4.266235 4.328772 9.791516 5.699083 36 H 3.490188 1.079737 2.208318 6.610841 2.939432 37 H 4.822895 2.753834 2.728971 4.585127 2.160759 38 H 6.860104 5.077915 4.649081 2.674422 3.403838 39 H 6.179657 5.875485 4.633401 2.675659 3.403792 40 H 3.777297 4.022329 2.685856 4.594619 2.150444 41 H 4.905398 7.146782 6.288556 9.751933 6.912519 42 H 7.650982 10.058730 9.631170 13.907581 10.615014 43 H 6.516478 8.769538 8.653840 13.590510 9.854897 44 H 3.359465 5.097884 4.953244 9.791531 6.061271 45 H 2.575757 3.926627 3.505856 8.032569 4.421630 46 H 2.771998 4.808299 4.204384 8.591987 5.104578 47 H 2.697885 4.501966 4.416674 9.466638 5.610890 48 H 3.440270 5.717020 5.413291 10.251248 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407731 1.399501 0.000000 24 C 2.788415 2.425798 1.398936 0.000000 25 C 2.413842 2.788734 2.407916 1.386167 0.000000 26 C 8.008351 9.045990 9.003634 7.910689 6.707541 27 C 8.683849 9.587462 9.346280 8.141023 7.064531 28 C 10.067069 10.970989 10.707388 9.482188 8.429856 29 C 10.820937 11.824524 11.687995 10.518429 9.384680 30 C 10.294378 11.398295 11.424200 10.348711 9.125650 31 C 8.937397 10.065554 10.151238 9.126108 7.870856 32 H 7.926409 8.358589 8.084773 7.338497 6.851763 33 H 9.043187 9.999670 10.059209 9.171819 8.125584 34 H 5.098502 5.984119 5.823917 4.714581 3.533867 35 H 6.793252 8.061601 8.386635 7.535264 6.162754 36 H 2.942366 4.261476 5.271848 5.280214 4.280288 37 H 1.084487 2.133641 3.385883 3.872653 3.401378 38 H 2.147262 1.083897 2.156817 3.407376 3.872602 39 H 3.872392 3.407505 2.156282 1.083986 2.147816 40 H 3.395020 3.872290 3.391184 2.142870 1.083571 41 H 8.245471 9.034181 8.661017 7.403048 6.428335 42 H 11.899062 12.891571 12.727185 11.538060 10.426133 43 H 11.020400 12.176477 12.285911 11.256929 10.001181 44 H 6.998446 8.151112 8.472273 7.719793 6.495290 45 H 5.339921 6.428682 6.725908 6.025149 4.851220 46 H 6.463417 7.450205 7.320499 6.160236 4.928940 47 H 6.816554 7.973407 8.115804 7.142577 5.826632 48 H 7.844931 8.947023 8.939315 7.825658 6.543510 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824751 2.428694 1.385055 0.000000 30 C 2.442839 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379015 2.720870 2.393842 1.384226 32 H 5.571947 5.508137 6.292170 7.062021 7.112947 33 H 3.039477 3.519056 3.894045 3.885987 3.446280 34 H 3.197160 3.608525 4.993067 5.876730 5.635444 35 H 2.757157 4.038917 4.997540 5.053992 4.097907 36 H 7.296658 8.317853 9.606340 10.030248 9.206814 37 H 8.305316 9.121362 10.489950 11.129235 10.478391 38 H 10.017162 10.603357 11.987666 12.810971 12.339028 39 H 8.138966 8.185139 9.473633 10.602853 10.574596 40 H 5.903137 6.145471 7.489253 8.493179 8.325203 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162534 43 H 3.409883 3.868970 3.377844 2.162526 1.083423 44 H 2.748600 3.987461 4.922241 4.980811 4.053167 45 H 3.461186 4.469648 5.690316 6.120449 5.429140 46 H 3.332325 3.678843 4.772564 5.478614 5.250853 47 H 4.011285 4.743928 5.668858 5.992921 5.429112 48 H 2.669417 3.206019 3.958374 4.274040 3.879766 31 32 33 34 35 31 C 0.000000 32 H 6.416052 0.000000 33 H 2.987670 4.161771 0.000000 34 H 4.435529 4.999063 4.917519 0.000000 35 H 2.822264 7.126009 4.727885 3.497595 0.000000 36 H 7.843302 8.811926 8.542832 5.245358 5.211417 37 H 9.099546 8.383292 9.217116 5.628613 6.805476 38 H 10.991808 9.103673 10.832795 7.004666 8.928694 39 H 9.428105 7.388260 9.449466 5.000210 8.073239 40 H 7.128179 6.501868 7.550546 2.759070 5.623718 41 H 3.366856 5.163906 4.095545 3.167671 4.521629 42 H 3.386796 7.822821 4.648112 6.929943 6.061542 43 H 2.135388 7.906568 3.970815 6.557122 4.570434 44 H 2.817153 5.159667 2.705653 3.630506 2.567509 45 H 4.112118 4.598781 3.800782 2.535805 3.068477 46 H 4.260282 7.381404 6.168730 2.655974 3.061226 47 H 4.435381 8.581584 6.759722 3.899538 2.514245 48 H 3.079923 7.835938 5.637759 3.749934 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336743 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290696 4.956591 4.301983 0.000000 40 H 4.746246 4.297259 4.956165 2.472959 0.000000 41 H 8.222509 8.794574 10.072374 7.344627 5.464576 42 H 11.094238 12.212330 13.882469 11.581867 9.514994 43 H 9.715160 11.120543 13.085340 11.535356 9.242437 44 H 5.988225 7.000841 8.947526 8.244676 6.076832 45 H 4.832411 5.443917 7.240855 6.600488 4.560132 46 H 5.819315 6.901134 8.477555 6.381344 4.040913 47 H 5.394065 7.007733 8.907873 7.553398 5.155201 48 H 6.714880 8.126436 9.937839 8.087028 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519442 0.000000 44 H 4.469881 5.977586 4.533245 0.000000 45 H 4.538859 7.175524 6.084897 1.772511 0.000000 46 H 3.518139 6.438983 6.085578 4.762014 4.407707 47 H 4.912459 6.912955 6.010017 4.911735 4.850897 48 H 3.563398 5.175744 4.578566 4.426069 4.754458 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321930 0.0729794 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 3126.5396823738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4972288433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000127 0.000025 -0.000033 Rot= 1.000000 -0.000001 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000134 0.000001753 0.000000527 2 9 0.000000571 0.000001187 0.000000797 3 9 -0.000000721 -0.000000247 -0.000000515 4 8 -0.000000958 0.000000309 -0.000000395 5 7 0.000000102 -0.000001077 0.000000372 6 7 0.000001366 -0.000001042 0.000000564 7 7 0.000000956 -0.000000830 0.000000199 8 7 -0.000000434 0.000000042 0.000000663 9 7 0.000001401 -0.000003681 -0.000000642 10 6 0.000002250 -0.000000740 -0.000000446 11 6 0.000001874 0.000000126 -0.000000178 12 6 0.000000996 0.000000541 0.000000344 13 6 -0.000000703 -0.000001184 0.000001412 14 6 -0.000000728 0.000001710 -0.000000556 15 6 -0.000002199 0.000000694 0.000000154 16 6 0.000000676 0.000000510 0.000000083 17 6 0.000000255 0.000000952 0.000000254 18 6 0.000000474 0.000000228 -0.000000103 19 6 -0.000001634 -0.000001421 -0.000002799 20 6 -0.000000099 -0.000000489 -0.000000718 21 6 -0.000000427 -0.000000604 -0.000000289 22 6 -0.000000781 -0.000000994 0.000000298 23 6 0.000001318 -0.000002450 -0.000000015 24 6 -0.000000004 -0.000001627 -0.000002248 25 6 -0.000000906 -0.000000759 -0.000001000 26 6 -0.000000538 0.000001221 -0.000000088 27 6 -0.000000439 0.000000016 -0.000000506 28 6 -0.000000301 0.000000752 0.000000054 29 6 -0.000001022 0.000000607 0.000000704 30 6 -0.000000358 0.000001558 0.000000718 31 6 -0.000000312 0.000001868 0.000001108 32 1 0.000001735 -0.000002133 -0.000000356 33 1 0.000001573 -0.000000260 0.000000922 34 1 -0.000000297 -0.000000254 -0.000000366 35 1 0.000000700 0.000001782 0.000000722 36 1 0.000000171 0.000000518 0.000001012 37 1 0.000000638 -0.000000596 -0.000000283 38 1 0.000000600 -0.000001388 -0.000000745 39 1 -0.000001071 -0.000001770 -0.000001286 40 1 -0.000001163 -0.000000910 -0.000000723 41 1 -0.000000826 -0.000000163 -0.000000290 42 1 -0.000000375 0.000001126 0.000000025 43 1 0.000000160 0.000001929 0.000001399 44 1 0.000000892 0.000000457 0.000001230 45 1 0.000000893 0.000000503 0.000000162 46 1 -0.000000874 0.000000735 0.000000087 47 1 -0.000001002 0.000001791 0.000000195 48 1 -0.000001294 0.000001703 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003681 RMS 0.000001033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002101 RMS 0.000000345 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= -2.52D-09 DEPred=-2.72D-09 R= 9.27D-01 Trust test= 9.27D-01 RLast= 4.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00252 0.00379 0.00436 0.00541 0.00785 Eigenvalues --- 0.00840 0.00898 0.01252 0.01507 0.01550 Eigenvalues --- 0.01640 0.01791 0.01861 0.01904 0.01974 Eigenvalues --- 0.02053 0.02082 0.02120 0.02137 0.02192 Eigenvalues --- 0.02215 0.02241 0.02329 0.02335 0.02421 Eigenvalues --- 0.02523 0.02556 0.02723 0.02826 0.02940 Eigenvalues --- 0.03292 0.03450 0.03869 0.04348 0.04678 Eigenvalues --- 0.04831 0.05029 0.05327 0.05456 0.05621 Eigenvalues --- 0.05699 0.05822 0.06502 0.06740 0.07144 Eigenvalues --- 0.07393 0.07843 0.08153 0.08437 0.10549 Eigenvalues --- 0.12074 0.13528 0.13735 0.13981 0.14138 Eigenvalues --- 0.14385 0.14954 0.15002 0.15349 0.15544 Eigenvalues --- 0.15700 0.15810 0.15934 0.16215 0.16303 Eigenvalues --- 0.17113 0.18343 0.19116 0.19621 0.19939 Eigenvalues --- 0.20382 0.21253 0.21405 0.21576 0.21802 Eigenvalues --- 0.22461 0.23043 0.23255 0.23463 0.24184 Eigenvalues --- 0.24448 0.24724 0.24940 0.26730 0.27728 Eigenvalues --- 0.28094 0.28257 0.29109 0.29668 0.30370 Eigenvalues --- 0.31088 0.31423 0.32929 0.33500 0.33934 Eigenvalues --- 0.34219 0.34404 0.34857 0.35017 0.35189 Eigenvalues --- 0.35298 0.35517 0.35575 0.35624 0.35732 Eigenvalues --- 0.35890 0.36264 0.36419 0.36654 0.37189 Eigenvalues --- 0.37329 0.38025 0.38255 0.39915 0.40605 Eigenvalues --- 0.40994 0.41990 0.42899 0.43512 0.44553 Eigenvalues --- 0.44716 0.45186 0.46154 0.47180 0.47755 Eigenvalues --- 0.48089 0.48941 0.49464 0.50028 0.50726 Eigenvalues --- 0.51620 0.52508 0.52879 0.53862 0.58528 Eigenvalues --- 0.60124 0.64513 1.27603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.46851 0.04825 0.18597 0.01783 0.27944 Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 -0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 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-3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.253655D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926222 6.673684 2 9 0 -2.014845 10.809347 2.836353 3 9 0 2.403573 9.481264 -0.007297 4 8 0 1.073323 8.394738 4.462046 5 7 0 1.118718 11.163827 5.087801 6 7 0 2.143226 10.900665 5.930143 7 7 0 2.713887 12.533216 4.472641 8 7 0 -0.509836 7.358272 6.485075 9 7 0 3.787398 4.284635 11.983381 10 6 0 3.070913 11.746350 5.522163 11 6 0 1.479626 12.132298 4.227403 12 6 0 -0.105604 10.394853 5.142202 13 6 0 -0.065297 9.168641 4.189078 14 6 0 -1.364275 8.316378 4.369063 15 6 0 -1.369607 7.100446 3.431405 16 6 0 -1.497270 7.857328 5.797620 17 6 0 -2.208355 7.236621 8.038622 18 6 0 -0.889750 7.008703 7.764417 19 6 0 2.997209 4.747619 11.271980 20 6 0 0.110850 6.432128 8.681616 21 6 0 -0.107449 6.402940 10.064234 22 6 0 0.833260 5.848512 10.917200 23 6 0 2.017880 5.319985 10.391897 24 6 0 2.251816 5.352173 9.013034 25 6 0 1.301824 5.905411 8.168699 26 6 0 0.057830 9.654020 2.747343 27 6 0 1.183269 9.331026 1.991467 28 6 0 1.306148 9.807542 0.696403 29 6 0 0.343042 10.607160 0.103597 30 6 0 -0.785388 10.935823 0.846443 31 6 0 -0.906453 10.458283 2.140035 32 1 0 4.037438 11.801968 6.002464 33 1 0 0.820420 12.508987 3.458596 34 1 0 0.916330 7.957449 5.317646 35 1 0 -2.220437 8.952039 4.132475 36 1 0 -2.756601 7.023044 8.943964 37 1 0 -1.010471 6.831492 10.484954 38 1 0 0.659006 5.831280 11.986859 39 1 0 3.171003 4.943501 8.609169 40 1 0 1.477096 5.927099 7.099618 41 1 0 1.959038 8.713507 2.423645 42 1 0 0.474337 10.962699 -0.911093 43 1 0 -1.570790 11.558102 0.434474 44 1 0 -0.944912 11.045767 4.894984 45 1 0 -0.214884 10.059239 6.173893 46 1 0 -0.487698 6.482556 3.612501 47 1 0 -2.263823 6.495538 3.598414 48 1 0 -1.361989 7.422316 2.387648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898217 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651713 4.243818 4.788020 0.000000 5 N 5.467711 3.874776 5.517417 2.839275 0.000000 6 N 5.980940 5.183572 6.110292 3.095104 1.352187 7 N 7.656838 5.292454 5.429599 4.451805 2.190482 8 N 2.553376 5.242913 7.426031 2.770072 4.368845 9 N 9.349626 12.645395 13.141396 8.990530 10.099216 10 C 7.258057 5.827219 6.012561 4.043207 2.083043 11 C 6.608451 3.987047 5.080781 3.766895 1.344796 12 C 4.095288 3.022242 5.800685 2.419285 1.446805 13 C 4.035219 2.884877 4.878793 1.403529 2.488044 14 C 2.848383 2.997888 5.891193 2.440628 3.845751 15 C 3.718432 3.811347 5.632926 2.950478 5.044450 16 C 1.733991 4.213242 7.179889 2.946271 4.275532 17 C 1.718385 6.313907 9.541757 4.990245 5.932934 18 C 2.539956 6.324283 8.795401 4.084165 5.335099 19 C 8.192653 11.533648 12.246709 7.961031 9.107169 20 C 3.986522 7.605638 9.489522 4.752154 6.026631 21 C 4.705037 8.677375 10.826682 6.061846 6.995313 22 C 6.079277 9.900589 11.619269 6.943335 7.894045 23 C 6.761464 10.172621 11.207509 6.746068 7.943074 24 C 6.292603 9.280977 9.921633 5.599780 7.103991 25 C 4.975586 7.967609 8.991524 4.470821 6.097246 26 C 5.263408 2.374592 3.622209 2.357377 2.980393 27 C 6.428861 3.623147 2.346651 2.644331 3.598695 28 C 7.598823 4.075781 1.343872 4.028684 4.599893 29 C 7.840700 3.615033 2.350686 4.942084 5.074824 30 C 6.919825 2.342499 3.607504 4.794216 4.654753 31 C 5.595998 1.355226 4.064711 3.683676 3.645331 32 H 8.055198 6.902151 6.646233 4.771591 3.124541 33 H 6.773017 3.363731 4.866816 4.242395 2.133716 34 H 4.137096 4.783505 5.734887 0.973612 3.220970 35 H 2.847015 2.274158 6.228905 3.356792 4.117598 36 H 2.454661 7.224210 10.620514 6.052888 6.858147 37 H 4.432949 8.679470 11.347437 6.562115 7.240983 38 H 6.778578 10.754645 12.658028 7.960263 8.731804 39 H 7.115227 9.727619 9.768507 5.788776 7.436690 40 H 4.914422 7.362433 7.999918 3.634427 5.621313 41 H 6.572391 4.511609 2.587768 2.245258 3.715902 42 H 8.874974 4.501433 2.594888 5.985301 6.036755 43 H 7.357879 2.554768 4.505993 5.763639 5.389096 44 H 4.133555 2.332083 6.139412 3.359861 2.075979 45 H 3.537292 3.865449 6.737765 2.713017 2.044066 46 H 4.210344 4.653569 5.518572 2.610547 5.164434 47 H 3.469080 4.387673 6.610620 3.935652 5.954223 48 H 4.613161 3.478438 4.914721 3.343572 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460407 6.420461 0.000000 9 N 9.116844 11.207263 7.625276 0.000000 10 C 1.319937 1.359457 5.744927 9.896357 0.000000 11 C 2.203771 1.320711 5.643258 11.272392 2.087476 12 C 2.435966 3.601449 3.344777 9.964535 3.472920 13 C 3.302845 4.373173 2.957473 9.972358 4.272881 14 C 4.627966 5.867185 2.474982 10.038552 5.724093 15 C 5.746769 6.875616 3.182857 10.375923 6.758248 16 C 4.746859 6.430657 1.302565 8.885690 6.005719 17 C 6.066890 8.062171 2.305055 7.760438 7.385181 18 C 5.264112 7.371719 1.379584 6.862646 6.569616 19 C 8.192953 10.340542 6.483004 1.159674 9.058038 20 C 5.627520 7.855861 2.463289 5.387985 6.854566 21 C 6.510435 8.763910 3.726252 4.831167 7.699637 22 C 7.218795 9.473878 4.871038 3.508474 8.300482 23 C 7.146115 9.356962 5.080081 2.595374 8.131504 24 C 6.348368 8.508588 4.247557 3.510072 7.330935 25 C 5.538200 7.718975 2.868364 4.832886 6.652098 26 C 4.004150 4.280311 4.423046 11.315669 4.599581 27 C 4.347235 4.330478 5.191423 11.492863 4.675768 28 C 5.411807 4.865286 6.542587 12.808395 5.491934 29 C 6.105361 5.330961 7.211513 13.891262 6.172511 30 C 5.867028 5.286389 6.683485 13.754274 6.114767 31 C 4.884789 4.780509 5.352265 12.531466 5.377486 32 H 2.098956 2.151016 6.376288 9.609588 1.080719 33 H 3.231881 2.148044 6.120377 12.211260 3.147164 34 H 3.246991 4.988276 1.938002 8.134164 4.363465 35 H 5.105909 6.106398 3.316771 10.932313 6.143109 36 H 6.937389 8.959965 3.347606 7.717568 8.244893 37 H 6.873883 9.084515 4.065362 5.634830 8.089673 38 H 8.036503 10.276281 5.828167 3.489837 9.088325 39 H 6.612209 8.655842 4.887890 3.492758 7.471170 40 H 5.152452 7.216055 2.524642 5.646798 6.236369 41 H 4.136800 4.399813 4.942389 10.693286 4.476071 42 H 7.042127 6.038767 8.286361 14.894307 6.981626 43 H 6.665471 5.967922 7.441368 14.662562 6.889515 44 H 3.260246 3.972114 4.039220 10.879018 4.124442 45 H 2.515570 4.194344 2.734786 9.116714 3.750674 46 H 5.640294 6.899310 3.003173 9.652923 6.634610 47 H 6.653133 7.873717 3.486200 10.574168 7.728599 48 H 6.077393 6.861578 4.185590 11.333107 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553598 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837061 3.921435 2.559829 1.535487 0.000000 16 C 5.440851 2.967380 2.521407 1.506384 2.487597 17 C 7.217635 4.773389 4.810861 3.917144 4.684922 18 C 6.661505 4.353954 4.257711 3.669281 4.360467 19 C 10.318072 8.893418 8.893361 8.911164 9.277903 20 C 7.362439 5.317659 5.263310 4.931989 5.495736 21 C 8.331443 6.337331 6.493714 6.138064 6.787781 22 C 9.200931 7.409540 7.556340 7.334686 7.902979 23 C 9.203169 7.604129 7.591228 7.529401 7.943145 24 C 8.334785 6.780074 6.573051 6.590076 6.879371 25 C 7.371537 5.594250 5.324948 5.230496 5.568358 26 C 3.217754 2.512149 1.526222 2.538039 3.004373 27 C 3.596437 3.566518 2.532742 3.629387 3.683216 28 C 4.231140 4.701394 3.806290 4.779452 4.687033 29 C 4.541326 5.062992 4.350544 5.133888 5.128793 30 C 4.241784 4.382728 3.848984 4.427804 4.661916 31 C 3.585081 3.107795 2.563065 3.125048 3.627288 32 H 3.130872 4.459239 5.201463 6.632936 7.612542 33 H 1.080514 2.856853 3.532140 4.814542 5.835176 34 H 4.351471 2.648787 1.924641 2.495956 3.085104 35 H 4.879910 2.752051 2.166736 1.092269 2.154949 36 H 8.142239 5.731517 5.869893 4.953889 5.684897 37 H 8.570652 6.485471 6.781863 6.303506 7.067805 38 H 10.029228 8.261971 8.512812 8.264393 8.883796 39 H 8.587167 7.243842 6.918283 7.065659 7.216563 40 H 6.837699 5.128084 4.621451 4.608467 4.789180 41 H 3.895062 3.805289 2.724305 3.871275 3.833722 42 H 5.364952 6.107467 5.433378 6.185754 6.097083 43 H 4.901127 5.065828 4.698200 5.102196 5.375199 44 H 2.739453 1.090525 2.189892 2.811054 4.229420 45 H 3.310251 1.090397 2.180603 2.759724 4.196318 46 H 6.013988 4.218063 2.779554 2.168796 1.091947 47 H 6.795741 4.716551 3.511108 2.172221 1.092441 48 H 5.800293 4.242882 2.824218 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735583 6.614199 5.702977 0.000000 20 C 3.596481 2.537590 1.474752 4.228312 0.000000 21 C 4.717079 3.035116 2.503617 3.719898 1.400049 22 C 5.973006 4.411856 3.775559 2.453673 2.420809 23 C 6.316784 5.203120 4.267286 1.435700 2.792613 24 C 5.538080 4.939003 3.764648 2.454370 2.420719 25 C 4.155349 3.756381 2.486704 3.720909 1.399619 26 C 3.866604 6.243160 5.750361 10.265581 6.752703 27 C 4.883019 7.242771 6.558776 10.508374 7.369653 28 C 6.138803 8.536367 7.912793 11.845055 8.751331 29 C 6.585607 8.990816 8.553177 12.888428 9.542914 30 C 5.873505 8.211965 7.955598 12.700147 9.081655 31 C 4.526805 6.845976 6.597997 11.456120 7.748363 32 H 6.799643 7.999891 7.096271 8.866438 7.171550 33 H 5.699180 7.612356 7.191516 11.226140 8.044355 34 H 2.462897 4.205586 3.185707 7.077228 3.780436 35 H 2.119922 4.266238 4.328774 9.791501 5.699082 36 H 3.490190 1.079737 2.208318 6.610865 2.939436 37 H 4.822905 2.753833 2.728974 4.585132 2.160759 38 H 6.860107 5.077924 4.649084 2.674428 3.403839 39 H 6.179641 5.875493 4.633398 2.675656 3.403791 40 H 3.777278 4.022328 2.685849 4.594619 2.150442 41 H 4.905386 7.146770 6.288545 9.751876 6.912503 42 H 7.650974 10.058722 9.631163 13.907529 10.615002 43 H 6.516476 8.769535 8.653838 13.590468 9.854891 44 H 3.359464 5.097876 4.953239 9.791479 6.061261 45 H 2.575754 3.926617 3.505850 8.032518 4.421619 46 H 2.771999 4.808308 4.204388 8.591984 5.104580 47 H 2.697885 4.501969 4.416672 9.466641 5.610886 48 H 3.440268 5.717021 5.413292 10.251242 6.539401 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413843 2.788735 2.407918 1.386167 0.000000 26 C 8.008353 9.045979 9.003603 7.910648 6.707511 27 C 8.683847 9.587446 9.346243 8.140975 7.064495 28 C 10.067066 10.970972 10.707350 9.482139 8.429820 29 C 10.820937 11.824510 11.687960 10.518383 9.384646 30 C 10.294382 11.398285 11.424169 10.348670 9.125620 31 C 8.937401 10.065546 10.151210 9.126070 7.870828 32 H 7.926384 8.358530 8.084667 7.338381 6.851682 33 H 9.043185 9.999643 10.059141 9.171732 8.125518 34 H 5.098501 5.984105 5.823886 4.714539 3.533832 35 H 6.793260 8.061602 8.386627 7.535247 6.162740 36 H 2.942369 4.261488 5.271867 5.280230 4.280298 37 H 1.084486 2.133642 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142871 1.083571 41 H 8.245464 9.034160 8.660975 7.402995 6.428296 42 H 11.899062 12.891557 12.727149 11.538013 10.426098 43 H 11.020404 12.176469 12.285883 11.256889 10.001153 44 H 6.998451 8.151100 8.472235 7.719743 6.495252 45 H 5.339927 6.428669 6.725870 6.025098 4.851180 46 H 6.463419 7.450206 7.320499 6.160232 4.928938 47 H 6.816549 7.973405 8.115806 7.142576 5.826628 48 H 7.844932 8.947023 8.939312 7.825651 6.543504 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571963 5.508170 6.292215 7.062065 7.112975 33 H 3.039451 3.519029 3.894027 3.885982 3.446275 34 H 3.197160 3.608523 4.993065 5.876728 5.635443 35 H 2.757149 4.038905 4.997527 5.053979 4.097899 36 H 7.296655 8.317847 9.606333 10.030242 9.206811 37 H 8.305333 9.121375 10.489963 11.129251 10.478411 38 H 10.017156 10.603345 11.987654 12.810963 12.339024 39 H 8.138909 8.185074 9.473566 10.602789 10.574539 40 H 5.903097 6.145426 7.489207 8.493135 8.325163 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987468 4.922252 4.980822 4.053175 45 H 3.461188 4.469655 5.690324 6.120456 5.429143 46 H 3.332309 3.678813 4.772531 5.478585 5.250837 47 H 4.011284 4.743913 5.668839 5.992906 5.429111 48 H 2.669413 3.206004 3.958354 4.274020 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416067 0.000000 33 H 2.987655 4.161772 0.000000 34 H 4.435530 4.999062 4.917496 0.000000 35 H 2.822258 7.126005 4.727875 3.497591 0.000000 36 H 7.843301 8.811895 8.542828 5.245352 5.211422 37 H 9.099566 8.383301 9.217148 5.628624 6.805492 38 H 10.991805 9.103620 10.832779 7.004656 8.928699 39 H 9.428052 7.388111 9.449350 5.000155 8.073214 40 H 7.128141 6.501783 7.550464 2.759022 5.623695 41 H 3.366856 5.163940 4.095515 3.167666 4.521616 42 H 3.386798 7.822873 4.648114 6.929941 6.061529 43 H 2.135388 7.906592 3.970816 6.557121 4.570428 44 H 2.817155 5.159667 2.705665 3.630506 2.567505 45 H 4.112118 4.598775 3.800783 2.535809 3.068472 46 H 4.260272 7.381391 6.168690 2.655960 3.061226 47 H 4.435388 8.581582 6.759709 3.899527 2.514259 48 H 3.079922 7.835946 5.637735 3.749931 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336731 0.000000 38 H 4.727143 2.458311 0.000000 39 H 6.290713 4.956592 4.301985 0.000000 40 H 4.746251 4.297257 4.956166 2.472960 0.000000 41 H 8.222498 8.794581 10.072357 7.344556 5.464527 42 H 11.094233 12.212347 13.882461 11.581802 9.514950 43 H 9.715159 11.120564 13.085338 11.535301 9.242399 44 H 5.988218 7.000870 8.947520 8.244609 6.076783 45 H 4.832401 5.443947 7.240849 6.600423 4.560082 46 H 5.819326 6.901134 8.477556 6.381337 4.040907 47 H 5.394071 7.007723 8.907871 7.553397 5.155194 48 H 6.714882 8.126438 9.937840 8.087018 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469886 5.977600 4.533250 0.000000 45 H 4.538864 7.175534 6.084899 1.772508 0.000000 46 H 3.518102 6.438952 6.085566 4.762007 4.407700 47 H 4.912436 6.912937 6.010022 4.911741 4.850898 48 H 3.563382 5.175722 4.578559 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729801 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418004461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993468609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000016 -0.000009 0.000019 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000023 0.000001303 0.000000845 2 9 0.000000180 0.000001731 0.000001162 3 9 -0.000001137 0.000000067 -0.000000330 4 8 -0.000000269 -0.000000222 -0.000000254 5 7 0.000001181 -0.000000505 0.000000319 6 7 0.000001432 -0.000000987 0.000000184 7 7 0.000001722 -0.000001029 0.000000190 8 7 -0.000000394 0.000000133 0.000000042 9 7 -0.000000169 -0.000002903 -0.000001781 10 6 0.000001358 -0.000001203 -0.000000250 11 6 0.000001410 -0.000000072 0.000000278 12 6 0.000000611 0.000000351 0.000000385 13 6 0.000000029 0.000000804 0.000000246 14 6 -0.000000441 0.000001012 0.000000443 15 6 -0.000001218 0.000001234 0.000000181 16 6 -0.000000324 0.000000818 0.000000326 17 6 0.000000245 0.000000710 0.000000535 18 6 -0.000000045 -0.000000025 0.000000101 19 6 -0.000000136 -0.000002388 -0.000001320 20 6 -0.000000002 -0.000000484 -0.000000322 21 6 0.000000316 -0.000000590 -0.000000696 22 6 0.000000272 -0.000001401 -0.000000617 23 6 -0.000000285 -0.000001726 -0.000001222 24 6 -0.000000544 -0.000001510 -0.000001081 25 6 -0.000000804 -0.000000862 -0.000000652 26 6 -0.000000274 0.000000576 0.000000499 27 6 -0.000000549 0.000000232 -0.000000137 28 6 -0.000000736 0.000000525 -0.000000220 29 6 -0.000000446 0.000001023 0.000000421 30 6 -0.000000036 0.000001436 0.000000638 31 6 0.000000132 0.000001049 0.000000584 32 1 0.000001563 -0.000001873 -0.000000458 33 1 0.000001320 0.000000213 0.000000597 34 1 -0.000000184 -0.000000284 -0.000000227 35 1 -0.000000228 0.000001426 0.000000756 36 1 0.000000275 0.000000858 0.000000481 37 1 0.000000621 -0.000000341 0.000000078 38 1 0.000000550 -0.000001460 -0.000000567 39 1 -0.000000769 -0.000001978 -0.000001434 40 1 -0.000000726 -0.000000826 -0.000000780 41 1 -0.000000711 -0.000000195 -0.000000373 42 1 -0.000000605 0.000001132 0.000000543 43 1 0.000000031 0.000001867 0.000001129 44 1 0.000001122 0.000000606 0.000000880 45 1 0.000000912 0.000000059 0.000000478 46 1 -0.000001457 0.000000710 -0.000000184 47 1 -0.000001449 0.000001619 0.000000331 48 1 -0.000001367 0.000001372 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002903 RMS 0.000000899 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 0.000000263 RMS 0.000000069 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= -4.91D-11 DEPred=-1.25D-10 R= 3.92D-01 Trust test= 3.92D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00092 0.00232 0.00373 0.00464 Eigenvalues --- 0.00712 0.00810 0.00947 0.01097 0.01281 Eigenvalues --- 0.01393 0.01647 0.01736 0.01740 0.01871 Eigenvalues --- 0.01961 0.01985 0.02079 0.02111 0.02151 Eigenvalues --- 0.02179 0.02190 0.02249 0.02279 0.02385 Eigenvalues --- 0.02414 0.02456 0.02642 0.02657 0.02717 Eigenvalues --- 0.03210 0.03347 0.03731 0.03919 0.04216 Eigenvalues --- 0.04434 0.04616 0.05004 0.05035 0.05308 Eigenvalues --- 0.05461 0.05695 0.05891 0.06119 0.06967 Eigenvalues --- 0.07166 0.07377 0.08183 0.08722 0.11206 Eigenvalues --- 0.11929 0.12302 0.13233 0.13798 0.14146 Eigenvalues --- 0.14393 0.14475 0.14896 0.15040 0.15322 Eigenvalues --- 0.15622 0.15747 0.15796 0.15908 0.16133 Eigenvalues --- 0.16520 0.17109 0.18157 0.18820 0.19567 Eigenvalues --- 0.20074 0.20987 0.21248 0.21582 0.21678 Eigenvalues --- 0.22182 0.22493 0.22846 0.23426 0.23621 Eigenvalues --- 0.24164 0.24542 0.25069 0.26137 0.27192 Eigenvalues --- 0.27532 0.27950 0.28444 0.29179 0.29968 Eigenvalues --- 0.30460 0.31131 0.32314 0.32413 0.33267 Eigenvalues --- 0.33607 0.33995 0.34384 0.34511 0.35077 Eigenvalues --- 0.35166 0.35301 0.35397 0.35506 0.35606 Eigenvalues --- 0.35702 0.36020 0.36120 0.36264 0.36465 Eigenvalues --- 0.36931 0.37655 0.37882 0.38027 0.39444 Eigenvalues --- 0.40512 0.41990 0.42485 0.43348 0.44565 Eigenvalues --- 0.44760 0.45342 0.45818 0.46664 0.47420 Eigenvalues --- 0.48058 0.48619 0.49270 0.49696 0.51024 Eigenvalues --- 0.51657 0.51990 0.54227 0.56873 0.58900 Eigenvalues --- 0.59585 0.64260 1.23131 Eigenvalue 1 is 1.97D-09 Eigenvector: D19 D18 D17 D12 D13 1 -0.37927 -0.35216 -0.29927 0.24488 0.22986 D75 D9 D16 D76 D15 1 -0.22208 -0.21432 -0.20436 -0.20180 -0.17725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-2.72715922D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89248 0.00109 -0.00926 0.11014 0.00555 Iteration 1 RMS(Cart)= 0.00014488 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 3.27677 0.00000 0.00000 0.00002 0.00001 3.27678 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56101 0.00000 0.00000 0.00002 0.00002 2.56103 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65229 0.00000 0.00000 0.00003 0.00003 2.65232 R6 1.83986 0.00000 0.00000 0.00002 0.00002 1.83988 R7 2.55526 0.00000 0.00000 0.00003 0.00003 2.55529 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 -0.00002 -0.00002 2.73404 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 -0.00002 -0.00002 2.46148 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19146 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04225 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 -0.00002 -0.00002 2.06077 R20 2.06055 0.00000 0.00000 0.00001 0.00001 2.06056 R21 2.95553 0.00000 0.00000 -0.00004 -0.00004 2.95548 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 0.00002 0.00002 2.84667 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06410 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 -0.00001 -0.00001 2.06440 R28 2.06412 0.00000 0.00000 -0.00001 -0.00001 2.06411 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04040 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00001 0.00001 2.04939 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 -0.00001 -0.00001 2.04826 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 -0.00001 -0.00001 2.61947 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 -0.00001 -0.00001 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63582 0.00000 0.00000 -0.00002 -0.00002 2.63580 R45 2.61804 0.00000 0.00000 -0.00001 -0.00001 2.61803 R46 2.04399 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61738 0.00000 0.00000 -0.00002 -0.00002 2.61736 R48 2.62746 0.00000 0.00000 -0.00003 -0.00003 2.62744 R49 2.04688 0.00000 0.00000 -0.00001 -0.00001 2.04687 R50 2.61581 0.00000 0.00000 0.00001 0.00001 2.61582 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 -0.00001 -0.00001 1.86267 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00001 0.00001 2.11099 A5 2.25742 0.00000 0.00000 -0.00001 -0.00001 2.25741 A6 1.78776 0.00000 0.00000 -0.00003 -0.00003 1.78774 A7 1.78552 0.00000 0.00000 -0.00001 -0.00001 1.78552 A8 1.95815 0.00000 0.00000 0.00002 0.00002 1.95817 A9 2.00963 0.00000 0.00000 0.00002 0.00002 2.00965 A10 2.12253 0.00000 0.00000 -0.00003 -0.00003 2.12251 A11 2.15100 0.00000 0.00000 0.00001 0.00001 2.15101 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 -0.00004 -0.00004 1.95459 A16 1.90236 0.00000 0.00000 0.00002 0.00002 1.90238 A17 1.85873 0.00000 0.00000 0.00004 0.00004 1.85877 A18 1.93050 0.00000 0.00000 -0.00003 -0.00003 1.93047 A19 1.91786 0.00000 0.00000 0.00005 0.00005 1.91791 A20 1.89766 0.00000 0.00000 -0.00004 -0.00004 1.89762 A21 1.91445 0.00000 0.00000 0.00002 0.00002 1.91447 A22 1.92937 0.00000 0.00000 0.00002 0.00002 1.92938 A23 1.86882 0.00000 0.00000 -0.00004 -0.00004 1.86878 A24 1.91553 0.00000 0.00000 0.00003 0.00003 1.91556 A25 1.90775 0.00000 0.00000 -0.00004 -0.00004 1.90772 A26 1.92732 0.00000 0.00000 0.00001 0.00001 1.92733 A27 1.94349 0.00000 0.00000 0.00000 -0.00001 1.94349 A28 1.92679 0.00000 0.00000 -0.00002 -0.00002 1.92676 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91504 0.00000 0.00000 0.00002 0.00002 1.91506 A31 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A33 1.92199 0.00000 0.00000 0.00001 0.00001 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 -0.00003 -0.00003 1.92850 A36 1.89908 0.00000 0.00000 0.00001 0.00001 1.89909 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00001 0.00001 1.89122 A39 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A40 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2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09481 0.00000 0.00000 -0.00001 -0.00001 2.09480 A62 2.09980 0.00000 0.00000 0.00001 0.00001 2.09981 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08480 A65 2.09221 0.00000 0.00000 0.00001 0.00001 2.09221 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09879 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 -0.00001 2.04403 A69 2.09314 0.00000 0.00000 -0.00001 -0.00001 2.09313 A70 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 A71 2.10164 0.00000 0.00000 0.00002 0.00002 2.10165 A72 2.06964 0.00000 0.00000 -0.00002 -0.00002 2.06962 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00001 0.00001 2.13767 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 -0.00001 -0.00001 2.10151 A77 2.11915 0.00000 0.00000 0.00001 0.00001 2.11916 A78 2.08142 0.00000 0.00000 -0.00001 -0.00001 2.08141 A79 2.11877 0.00000 0.00000 0.00002 0.00002 2.11879 A80 2.08300 0.00000 0.00000 -0.00002 -0.00002 2.08298 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00001 0.00001 2.14761 A84 3.14093 0.00000 0.00000 -0.00001 -0.00001 3.14092 A85 3.14258 0.00000 0.00000 0.00004 0.00004 3.14262 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.12811 0.00000 0.00000 0.00003 0.00003 3.12814 D3 0.00819 0.00000 0.00000 -0.00002 -0.00002 0.00817 D4 -3.11231 0.00000 0.00000 -0.00006 -0.00006 -3.11237 D5 1.24831 0.00000 0.00000 0.00002 0.00002 1.24833 D6 -0.86633 0.00000 0.00000 -0.00004 -0.00004 -0.86637 D7 -2.96654 0.00000 0.00000 -0.00004 -0.00004 -2.96658 D8 0.00555 0.00000 0.00000 0.00007 0.00007 0.00562 D9 3.08552 0.00000 0.00000 0.00021 0.00021 3.08573 D10 -0.00683 0.00000 0.00000 -0.00008 -0.00008 -0.00691 D11 3.14110 0.00000 0.00000 -0.00007 -0.00007 3.14103 D12 -3.08008 0.00000 0.00000 -0.00023 -0.00023 -3.08031 D13 0.06785 0.00000 0.00000 -0.00023 -0.00023 0.06763 D14 -1.59132 0.00000 0.00000 0.00010 0.00010 -1.59122 D15 2.55001 0.00000 0.00000 0.00014 0.00015 2.55016 D16 0.50560 0.00000 0.00000 0.00016 0.00016 0.50576 D17 1.47519 0.00000 0.00000 0.00026 0.00026 1.47545 D18 -0.66666 0.00000 0.00000 0.00031 0.00031 -0.66635 D19 -2.71108 0.00000 0.00000 0.00033 0.00033 -2.71075 D20 -0.00269 0.00000 0.00000 -0.00005 -0.00004 -0.00273 D21 3.13201 0.00000 0.00000 -0.00001 -0.00001 3.13200 D22 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13579 0.00000 0.00000 -0.00003 -0.00003 -3.13582 D24 0.00477 0.00000 0.00000 0.00004 0.00004 0.00481 D25 3.13972 0.00000 0.00000 0.00004 0.00004 3.13976 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13624 0.00000 0.00000 -0.00002 -0.00002 -3.13626 D28 0.01491 0.00000 0.00000 -0.00002 -0.00002 0.01490 D29 -3.13695 0.00000 0.00000 0.00003 0.00003 -3.13692 D30 0.94368 0.00000 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0.00001 0.30831 D68 -2.84806 0.00000 0.00000 0.00003 0.00003 -2.84803 D69 -0.01462 0.00000 0.00000 0.00002 0.00002 -0.01460 D70 3.13813 0.00000 0.00000 -0.00003 -0.00003 3.13810 D71 3.10378 0.00000 0.00000 0.00007 0.00007 3.10385 D72 -0.02666 0.00000 0.00000 0.00002 0.00002 -0.02664 D73 2.83215 0.00000 0.00000 0.00018 0.00018 2.83233 D74 -0.30765 0.00000 0.00000 0.00016 0.00016 -0.30749 D75 -0.32111 0.00000 0.00000 0.00023 0.00023 -0.32088 D76 2.82228 0.00000 0.00000 0.00021 0.00021 2.82249 D77 3.13161 0.00000 0.00000 -0.00005 -0.00005 3.13156 D78 -0.02914 0.00000 0.00000 -0.00005 -0.00005 -0.02919 D79 -0.01177 0.00000 0.00000 -0.00003 -0.00003 -0.01179 D80 3.11067 0.00000 0.00000 -0.00002 -0.00002 3.11064 D81 -3.13524 0.00000 0.00000 0.00005 0.00005 -3.13518 D82 0.00038 0.00000 0.00000 0.00005 0.00005 0.00044 D83 0.00812 0.00000 0.00000 0.00003 0.00003 0.00814 D84 -3.13945 0.00000 0.00000 0.00003 0.00003 -3.13942 D85 0.00727 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13905 0.00000 0.00000 0.00001 0.00001 3.13905 D87 -3.11541 0.00000 0.00000 0.00001 0.00001 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 -0.00002 -0.00002 3.13872 D90 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D91 0.00693 0.00000 0.00000 -0.00001 -0.00001 0.00692 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 0.00002 0.00002 3.14088 D94 0.00208 0.00000 0.00000 0.00001 0.00001 0.00209 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00456 D96 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D97 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D98 -3.13564 0.00000 0.00000 -0.00001 -0.00001 -3.13566 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 -0.00001 -0.00001 0.00312 D101 -3.10886 0.00000 0.00000 -0.00001 -0.00001 -3.10887 D102 0.02627 0.00000 0.00000 -0.00003 -0.00002 0.02624 D103 0.00142 0.00000 0.00000 0.00003 0.00003 0.00145 D104 3.13655 0.00000 0.00000 0.00001 0.00001 3.13657 D105 -0.02330 0.00000 0.00000 -0.00005 -0.00005 -0.02334 D106 3.10759 0.00000 0.00000 -0.00002 -0.00002 3.10756 D107 -3.13278 0.00000 0.00000 -0.00009 -0.00009 -3.13287 D108 -0.00190 0.00000 0.00000 -0.00006 -0.00006 -0.00196 D109 3.13969 0.00000 0.00000 -0.00004 -0.00004 3.13964 D110 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D111 0.00461 0.00000 0.00000 -0.00003 -0.00003 0.00458 D112 -3.13509 0.00000 0.00000 0.00002 0.00002 -3.13507 D113 -3.14070 0.00000 0.00000 0.00004 0.00004 -3.14067 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00000 -0.00001 -0.00001 -0.00103 D116 3.13971 0.00000 0.00000 -0.00004 -0.00005 3.13966 D117 0.00057 0.00000 0.00000 -0.00002 -0.00002 0.00055 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D120 0.00050 0.00000 0.00000 0.00003 0.00003 0.00053 D121 3.13198 0.00000 0.00000 0.00008 0.00008 3.13207 D122 0.00091 0.00000 0.00000 0.00006 0.00006 0.00097 D123 -0.00868 0.00000 0.00000 0.00007 0.00007 -0.00861 D124 -3.13975 0.00000 0.00000 0.00004 0.00004 -3.13971 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000756 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-1.072409D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992081 7.926190 6.673683 2 9 0 -2.014872 10.809348 2.836385 3 9 0 2.403461 9.481225 -0.007375 4 8 0 1.073301 8.394665 4.461936 5 7 0 1.118797 11.163662 5.087752 6 7 0 2.143331 10.900352 5.930039 7 7 0 2.713924 12.533203 4.472819 8 7 0 -0.509833 7.358260 6.485043 9 7 0 3.787293 4.284730 11.983582 10 6 0 3.070972 11.746169 5.522205 11 6 0 1.479688 12.132264 4.227497 12 6 0 -0.105593 10.394817 5.142160 13 6 0 -0.065341 9.168590 4.189043 14 6 0 -1.364310 8.316355 4.369022 15 6 0 -1.369662 7.100446 3.431341 16 6 0 -1.497268 7.857294 5.797590 17 6 0 -2.208315 7.236633 8.038620 18 6 0 -0.889715 7.008703 7.764395 19 6 0 2.997177 4.747715 11.272108 20 6 0 0.110901 6.432182 8.681617 21 6 0 -0.107503 6.402831 10.064217 22 6 0 0.833191 5.848399 10.917204 23 6 0 2.017900 5.320050 10.391936 24 6 0 2.251956 5.352420 9.013100 25 6 0 1.301981 5.905656 8.168749 26 6 0 0.057795 9.654007 2.747319 27 6 0 1.183189 9.330964 1.991396 28 6 0 1.306047 9.807516 0.696348 29 6 0 0.342987 10.607216 0.103600 30 6 0 -0.785394 10.935922 0.846476 31 6 0 -0.906465 10.458316 2.140052 32 1 0 4.037489 11.801722 6.002517 33 1 0 0.820488 12.509029 3.458727 34 1 0 0.916343 7.957364 5.317547 35 1 0 -2.220476 8.952024 4.132452 36 1 0 -2.756530 7.023119 8.943994 37 1 0 -1.010601 6.831253 10.484913 38 1 0 0.658858 5.831032 11.986845 39 1 0 3.171225 4.943892 8.609279 40 1 0 1.477343 5.927499 7.099688 41 1 0 1.958941 8.713389 2.423547 42 1 0 0.474301 10.962804 -0.911064 43 1 0 -1.570775 11.558268 0.434574 44 1 0 -0.944837 11.045773 4.894877 45 1 0 -0.214986 10.059273 6.173866 46 1 0 -0.487756 6.482542 3.612401 47 1 0 -2.263884 6.495553 3.598332 48 1 0 -1.362043 7.422369 2.387606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898203 0.000000 3 F 8.727344 5.419644 0.000000 4 O 4.651733 4.243810 4.787972 0.000000 5 N 5.467698 3.874800 5.517361 2.839201 0.000000 6 N 5.980894 5.183592 6.110194 3.094956 1.352201 7 N 7.656818 5.292551 5.429833 4.451883 2.190483 8 N 2.553368 5.242887 7.426018 2.770092 4.368746 9 N 9.349608 12.645433 13.141598 8.990688 10.099160 10 C 7.258013 5.827270 6.012636 4.043196 2.083039 11 C 6.608449 3.987135 5.080896 3.766929 1.344794 12 C 4.095302 3.022214 5.800664 2.419319 1.446794 13 C 4.035195 2.884864 4.878796 1.403545 2.488006 14 C 2.848390 2.997870 5.891169 2.440638 3.845719 15 C 3.718451 3.811328 5.632879 2.950457 5.044388 16 C 1.733999 4.213226 7.179864 2.946279 4.275481 17 C 1.718380 6.313871 9.541735 4.990262 5.932862 18 C 2.539957 6.324252 8.795384 4.084184 5.335000 19 C 8.192644 11.533666 12.246850 7.961154 9.107082 20 C 3.986522 7.605605 9.489524 4.752184 6.026493 21 C 4.705011 8.677385 10.826745 6.061951 6.995322 22 C 6.079259 9.900612 11.619363 6.943457 7.894055 23 C 6.761456 10.172610 11.207574 6.746141 7.942956 24 C 6.292622 9.280932 9.921641 5.599783 7.103727 25 C 4.975616 7.967548 8.991493 4.470785 6.096943 26 C 5.263405 2.374593 3.622201 2.357352 2.980338 27 C 6.428848 3.623150 2.346641 2.644296 3.598660 28 C 7.598804 4.075773 1.343878 4.028645 4.599851 29 C 7.840700 3.615034 2.350686 4.942048 5.074770 30 C 6.919847 2.342514 3.607492 4.794193 4.654700 31 C 5.596005 1.355238 4.064696 3.683650 3.645290 32 H 8.055127 6.902193 6.646319 4.771566 3.124529 33 H 6.773038 3.363851 4.866956 4.242445 2.133712 34 H 4.137131 4.783513 5.734846 0.973620 3.220891 35 H 2.847028 2.274140 6.228885 3.356810 4.117606 36 H 2.454655 7.224159 10.620489 6.052898 6.858050 37 H 4.432902 8.679503 11.347523 6.562252 7.241094 38 H 6.778549 10.754691 12.658154 7.960416 8.731894 39 H 7.115264 9.727563 9.768499 5.788745 7.436340 40 H 4.914468 7.362321 7.999813 3.634266 5.620840 41 H 6.572364 4.511615 2.587769 2.245212 3.715868 42 H 8.874977 4.501433 2.594877 5.985254 6.036681 43 H 7.357893 2.554760 4.505994 5.763608 5.389024 44 H 4.133662 2.332008 6.139297 3.359865 2.075978 45 H 3.537247 3.865357 6.737814 2.713173 2.044088 46 H 4.210369 4.653550 5.518516 2.610521 5.164354 47 H 3.469117 4.387641 6.610557 3.935637 5.954170 48 H 4.613168 3.478392 4.914656 3.343518 5.238572 6 7 8 9 10 6 N 0.000000 7 N 2.261697 0.000000 8 N 4.460238 6.420412 0.000000 9 N 9.116712 11.207185 7.625340 0.000000 10 C 1.319945 1.359455 5.744821 9.896241 0.000000 11 C 2.203787 1.320709 5.643210 11.272341 2.087468 12 C 2.435975 3.601442 3.344761 9.964577 3.472917 13 C 3.302771 4.373267 2.957445 9.972448 4.272902 14 C 4.627889 5.867246 2.474999 10.038652 5.724088 15 C 5.746642 6.875696 3.182903 10.376092 6.758231 16 C 4.746757 6.430651 1.302557 8.885735 6.005664 17 C 6.066776 8.062073 2.305046 7.760398 7.385062 18 C 5.263949 7.371620 1.379581 6.862650 6.569478 19 C 8.192782 10.340425 6.483059 1.159670 9.057880 20 C 5.627299 7.855709 2.463304 5.387985 6.854368 21 C 6.510405 8.763883 3.726285 4.831123 7.699600 22 C 7.218761 9.473852 4.871082 3.508410 8.300444 23 C 7.145909 9.356814 5.080113 2.595376 8.131313 24 C 6.347961 8.508303 4.247581 3.510126 7.330564 25 C 5.537750 7.718669 2.868378 4.832922 6.651700 26 C 4.004066 4.280437 4.423035 11.315779 4.599605 27 C 4.347155 4.330698 5.191411 11.493025 4.675848 28 C 5.411734 4.865513 6.542573 12.808568 5.492015 29 C 6.105290 5.331120 7.211507 13.891402 6.172552 30 C 5.866967 5.286482 6.683489 13.754379 6.114777 31 C 4.884737 4.780604 5.352253 12.531545 5.377502 32 H 2.098942 2.151015 6.376153 9.609418 1.080713 33 H 3.231895 2.148038 6.120357 12.211232 3.147154 34 H 3.246817 4.988303 1.938028 8.134287 4.363411 35 H 5.105889 6.106471 3.316786 10.932390 6.143132 36 H 6.937253 8.959815 3.347597 7.717479 8.244733 37 H 6.873989 9.084580 4.065398 5.634765 8.089753 38 H 8.036576 10.276331 5.828215 3.489723 9.088384 39 H 6.611679 8.655465 4.887917 3.492844 7.470679 40 H 5.151784 7.215601 2.524625 5.646856 6.235786 41 H 4.136701 4.400056 4.942365 10.693464 4.476164 42 H 7.042034 6.038895 8.286353 14.894445 6.981641 43 H 6.665401 5.967961 7.441361 14.662634 6.889493 44 H 3.260289 3.972041 4.039259 10.879085 4.124417 45 H 2.515655 4.194330 2.734820 9.116819 3.750707 46 H 5.640133 6.899389 3.003238 9.653139 6.634581 47 H 6.653018 7.873786 3.486267 10.574351 7.728579 48 H 6.077240 6.861650 4.185614 11.333279 6.940647 11 12 13 14 15 11 C 0.000000 12 C 2.523577 0.000000 13 C 3.342447 1.553603 0.000000 14 C 4.761251 2.549925 1.563975 0.000000 15 C 5.837109 3.921435 2.559802 1.535483 0.000000 16 C 5.440847 2.967385 2.521375 1.506393 2.487616 17 C 7.217563 4.773369 4.810825 3.917154 4.684966 18 C 6.661425 4.353933 4.257681 3.669299 4.360519 19 C 10.317987 8.893436 8.893422 8.911248 9.278052 20 C 7.362315 5.317622 5.263289 4.932021 5.495821 21 C 8.331439 6.337398 6.493756 6.138109 6.787839 22 C 9.200929 7.409614 7.556400 7.334746 7.903058 23 C 9.203056 7.604120 7.591247 7.529455 7.943254 24 C 8.334547 6.779970 6.573016 6.590125 6.879517 25 C 7.371274 5.594111 5.324881 5.230535 5.568504 26 C 3.217835 2.512122 1.526225 2.538034 3.004362 27 C 3.596574 3.566519 2.532755 3.629365 3.683164 28 C 4.231267 4.701371 3.806291 4.779425 4.686985 29 C 4.541408 5.062946 4.350543 5.133881 5.128787 30 C 4.241831 4.382672 3.848986 4.427821 4.661948 31 C 3.585143 3.107745 2.563054 3.125048 3.627294 32 H 3.130863 4.459229 5.201470 6.632912 7.612505 33 H 1.080512 2.856828 3.532222 4.814613 5.835261 34 H 4.351477 2.648828 1.924654 2.495987 3.085109 35 H 4.879976 2.752070 2.166727 1.092273 2.154943 36 H 8.142127 5.731471 5.869846 4.953897 5.684956 37 H 8.570735 6.485603 6.781934 6.303551 7.067833 38 H 10.029295 8.262097 8.512900 8.264458 8.883859 39 H 8.586850 7.243689 6.918231 7.065717 7.216746 40 H 6.837294 5.127820 4.621298 4.608488 4.789365 41 H 3.895206 3.805307 2.724318 3.871242 3.833645 42 H 5.365002 6.107405 5.433370 6.185749 6.097088 43 H 4.901129 5.065742 4.698184 5.102207 5.375243 44 H 2.739375 1.090515 2.189869 2.811086 4.229423 45 H 3.310220 1.090401 2.180649 2.759741 4.196353 46 H 6.014028 4.218069 2.779533 2.168799 1.091946 47 H 6.795784 4.716554 3.511076 2.172214 1.092435 48 H 5.800323 4.242839 2.824164 2.173759 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431671 0.000000 18 C 2.226556 1.365964 0.000000 19 C 7.735622 6.614174 5.702985 0.000000 20 C 3.596493 2.537587 1.474755 4.228316 0.000000 21 C 4.717098 3.035075 2.503621 3.719872 1.400052 22 C 5.973035 4.411825 3.775568 2.453629 2.420817 23 C 6.316805 5.203104 4.267288 1.435706 2.792611 24 C 5.538102 4.939017 3.764656 2.454412 2.420720 25 C 4.155367 3.756410 2.486714 3.720934 1.399620 26 C 3.866594 6.243142 5.750345 10.265656 6.752694 27 C 4.882998 7.242751 6.558761 10.508489 7.369654 28 C 6.138779 8.536342 7.912776 11.845176 8.751330 29 C 6.585600 8.990802 8.553165 12.888524 9.542911 30 C 5.873520 8.211965 7.955597 12.700218 9.081654 31 C 4.526803 6.845960 6.597981 11.456170 7.748346 32 H 6.799562 7.999739 7.096097 8.866220 7.171306 33 H 5.699203 7.612308 7.191465 11.226081 8.044263 34 H 2.462919 4.205613 3.185729 7.077324 3.780461 35 H 2.119941 4.266247 4.328791 9.791567 5.699107 36 H 3.490193 1.079735 2.208316 6.610803 2.939423 37 H 4.822924 2.753761 2.728977 4.585094 2.160764 38 H 6.860138 5.077881 4.649093 2.674353 3.403846 39 H 6.179671 5.875523 4.633412 2.675713 3.403796 40 H 3.777284 4.022376 2.685852 4.594657 2.150435 41 H 4.905349 7.146740 6.288518 9.752002 6.912496 42 H 7.650968 10.058709 9.631150 13.907620 10.614995 43 H 6.516484 8.769522 8.653824 13.590510 9.854873 44 H 3.359534 5.097945 4.953293 9.791531 6.061287 45 H 2.575761 3.926572 3.505855 8.032603 4.421630 46 H 2.772022 4.808367 4.204458 8.592176 5.104691 47 H 2.697920 4.502049 4.416757 9.466812 5.611007 48 H 3.440267 5.717048 5.413324 10.251388 6.539466 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407728 1.399498 0.000000 24 C 2.788415 2.425799 1.398935 0.000000 25 C 2.413841 2.788736 2.407912 1.386164 0.000000 26 C 8.008400 9.046044 9.003631 7.910627 6.707461 27 C 8.683910 9.587534 9.346296 8.140971 7.064456 28 C 10.067124 10.971057 10.707405 9.482141 8.429786 29 C 10.820984 11.824579 11.687999 10.518376 9.384613 30 C 10.294425 11.398345 11.424197 10.348658 9.125589 31 C 8.937432 10.065592 10.151221 9.126039 7.870777 32 H 7.926311 8.358453 8.084418 7.337931 6.851216 33 H 9.043193 9.999652 10.059056 9.171544 8.125311 34 H 5.098599 5.984213 5.823941 4.714521 3.533776 35 H 6.793296 8.061652 8.386669 7.535285 6.162771 36 H 2.942278 4.261411 5.271828 5.280241 4.280332 37 H 1.084489 2.133647 3.385883 3.872655 3.401380 38 H 2.147268 1.083894 2.156811 3.407373 3.872601 39 H 3.872391 3.407500 2.156275 1.083985 2.147820 40 H 3.395013 3.872288 3.391179 2.142869 1.083568 41 H 8.245527 9.034251 8.661031 7.402985 6.428243 42 H 11.899102 12.891620 12.727183 11.538002 10.426063 43 H 11.020423 12.176502 12.285887 11.256862 10.001111 44 H 6.998580 8.151227 8.472271 7.719684 6.495170 45 H 5.340033 6.428794 6.725930 6.025075 4.851112 46 H 6.463503 7.450314 7.320642 6.160418 4.929123 47 H 6.816615 7.973491 8.115944 7.142778 5.826841 48 H 7.844979 8.947094 8.939411 7.825782 6.543627 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405864 1.385404 0.000000 29 C 2.824746 2.428689 1.385047 0.000000 30 C 2.442841 2.786045 2.381168 1.390380 0.000000 31 C 1.394805 2.379007 2.720851 2.393833 1.384234 32 H 5.571980 5.508245 6.292302 7.062111 7.112986 33 H 3.039565 3.519192 3.894186 3.886101 3.446357 34 H 3.197151 3.608499 4.993036 5.876708 5.635440 35 H 2.757152 4.038892 4.997503 5.053974 4.097919 36 H 7.296628 8.317821 9.606303 10.030220 9.206801 37 H 8.305406 9.121464 10.490043 11.129320 10.478477 38 H 10.017248 10.603464 11.987769 12.811059 12.339107 39 H 8.138870 8.185051 9.473553 10.602770 10.574514 40 H 5.902974 6.145303 7.489101 8.493042 8.325078 41 H 2.145682 1.081640 2.146299 3.402946 3.867580 42 H 3.907709 3.404364 2.147152 1.083157 2.162522 43 H 3.409874 3.868966 3.377834 2.162528 1.083422 44 H 2.748506 3.987388 4.922134 4.980678 4.053028 45 H 3.461196 4.469719 5.690354 6.120434 5.429084 46 H 3.332294 3.678753 4.772478 5.478572 5.250859 47 H 4.011265 4.743850 5.668776 5.992888 5.429136 48 H 2.669371 3.205920 3.958280 4.273998 3.879775 31 32 33 34 35 31 C 0.000000 32 H 6.416078 0.000000 33 H 2.987757 4.161761 0.000000 34 H 4.435522 4.998983 4.917526 0.000000 35 H 2.822268 7.126012 4.727965 3.497632 0.000000 36 H 7.843274 8.811698 8.542741 5.245372 5.211426 37 H 9.099623 8.383356 9.217230 5.628758 6.805529 38 H 10.991876 9.103652 10.832847 7.004793 8.928754 39 H 9.428007 7.387520 9.449098 5.000101 8.073261 40 H 7.128031 6.501125 7.550139 2.758822 5.623709 41 H 3.366852 5.164029 4.095676 3.167621 4.521596 42 H 3.386787 7.822895 4.648196 6.929910 6.061527 43 H 2.135383 7.906572 3.970842 6.557110 4.570440 44 H 2.817027 5.159641 2.705553 3.630552 2.567553 45 H 4.112060 4.598808 3.800723 2.535983 3.068446 46 H 4.260270 7.381339 6.168765 2.655958 3.061227 47 H 4.435387 8.581540 6.759788 3.899542 2.514243 48 H 3.079904 7.835896 5.637806 3.749909 2.474114 36 37 38 39 40 36 H 0.000000 37 H 2.336559 0.000000 38 H 4.727038 2.458320 0.000000 39 H 6.290747 4.956592 4.301972 0.000000 40 H 4.746317 4.297253 4.956161 2.472971 0.000000 41 H 8.222464 8.794671 10.072481 7.344523 5.464377 42 H 11.094212 12.212409 13.882550 11.581779 9.514858 43 H 9.715133 11.120602 13.085391 11.535265 9.242312 44 H 5.988265 7.001072 8.947702 8.244495 6.076584 45 H 4.832316 5.444102 7.241019 6.600363 4.559900 46 H 5.819402 6.901187 8.477647 6.381565 4.041145 47 H 5.394175 7.007739 8.907926 7.553651 5.155478 48 H 6.714925 8.126458 9.937897 8.087186 5.700918 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950581 2.519455 0.000000 44 H 4.469834 5.977439 4.533073 0.000000 45 H 4.538971 7.175494 6.084786 1.772478 0.000000 46 H 3.518008 6.438947 6.085599 4.762010 4.407778 47 H 4.912349 6.912933 6.010063 4.911763 4.850923 48 H 3.563280 5.175718 4.578599 4.426006 4.754448 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774197 1.771486 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321957 0.0729802 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5450209934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5025674945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000070 -0.000068 0.000078 Rot= 1.000000 0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3522 704. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000000030 0.000002803 -0.000001140 2 9 0.000007992 0.000002866 -0.000002767 3 9 -0.000005361 -0.000000037 -0.000001022 4 8 -0.000013684 -0.000002123 0.000012914 5 7 0.000008461 -0.000000957 0.000006059 6 7 -0.000007663 0.000020119 -0.000006585 7 7 0.000005180 -0.000007083 -0.000001300 8 7 0.000010710 -0.000003788 -0.000001418 9 7 0.000007272 -0.000005553 0.000004905 10 6 0.000000783 -0.000011284 0.000002247 11 6 -0.000001936 0.000003177 0.000006168 12 6 0.000002807 -0.000015286 -0.000000805 13 6 0.000016193 0.000003757 -0.000005351 14 6 -0.000001518 -0.000004430 0.000008393 15 6 0.000000314 0.000002425 0.000001420 16 6 -0.000011423 0.000003490 -0.000002604 17 6 0.000002055 -0.000000194 0.000000320 18 6 -0.000001819 0.000004892 0.000004338 19 6 -0.000006760 -0.000001584 -0.000016219 20 6 -0.000000574 -0.000001944 0.000000971 21 6 -0.000000105 -0.000000894 0.000000764 22 6 -0.000006626 0.000004325 -0.000008197 23 6 0.000002711 -0.000001933 0.000008644 24 6 0.000004182 -0.000002964 0.000001736 25 6 -0.000004089 -0.000000066 -0.000001360 26 6 -0.000003898 -0.000004412 -0.000000403 27 6 0.000002198 -0.000001957 0.000007175 28 6 0.000014109 -0.000003585 0.000001739 29 6 0.000002349 0.000004506 -0.000004468 30 6 -0.000011132 -0.000000248 0.000013140 31 6 -0.000009336 0.000006567 -0.000003319 32 1 0.000006212 -0.000000314 0.000000107 33 1 -0.000001268 0.000002151 0.000000933 34 1 0.000001105 0.000004453 -0.000007364 35 1 0.000002127 0.000000402 0.000003059 36 1 -0.000001580 -0.000000711 0.000000628 37 1 0.000002280 -0.000002100 -0.000000413 38 1 -0.000000364 -0.000001130 0.000001026 39 1 -0.000000979 -0.000001628 -0.000002513 40 1 0.000000013 -0.000002393 -0.000002739 41 1 -0.000004739 0.000003909 -0.000004479 42 1 -0.000000795 0.000002374 -0.000004322 43 1 0.000000093 0.000001702 -0.000001073 44 1 -0.000001462 0.000007087 -0.000001272 45 1 0.000005696 -0.000002455 -0.000002763 46 1 -0.000001872 0.000000598 0.000000532 47 1 -0.000003943 -0.000000861 0.000000607 48 1 -0.000001946 0.000000309 -0.000003928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020119 RMS 0.000005413 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 0.000012747 RMS 0.000003012 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= 7.94D-09 DEPred=-1.07D-10 R=-7.41D+01 Trust test=-7.41D+01 RLast= 9.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00208 0.00253 0.00388 0.00412 Eigenvalues --- 0.00716 0.00788 0.00966 0.01133 0.01320 Eigenvalues --- 0.01354 0.01612 0.01671 0.01772 0.01869 Eigenvalues --- 0.01983 0.02004 0.02077 0.02107 0.02149 Eigenvalues --- 0.02182 0.02193 0.02243 0.02274 0.02355 Eigenvalues --- 0.02428 0.02451 0.02603 0.02664 0.02669 Eigenvalues --- 0.03144 0.03350 0.03515 0.03919 0.04406 Eigenvalues --- 0.04584 0.04733 0.04970 0.05308 0.05449 Eigenvalues --- 0.05485 0.05701 0.06044 0.06285 0.06993 Eigenvalues --- 0.07321 0.07841 0.08166 0.08658 0.10983 Eigenvalues --- 0.12067 0.12694 0.13633 0.13947 0.14214 Eigenvalues --- 0.14399 0.14665 0.14890 0.14950 0.15303 Eigenvalues --- 0.15701 0.15784 0.15831 0.15936 0.16251 Eigenvalues --- 0.16670 0.17122 0.18115 0.18992 0.19595 Eigenvalues --- 0.20273 0.21098 0.21169 0.21363 0.21614 Eigenvalues --- 0.22128 0.22567 0.22986 0.23377 0.23587 Eigenvalues --- 0.24255 0.24695 0.25039 0.26619 0.27549 Eigenvalues --- 0.28062 0.28184 0.28703 0.29084 0.29966 Eigenvalues --- 0.31038 0.31270 0.32481 0.32599 0.33433 Eigenvalues --- 0.33606 0.33860 0.34418 0.34653 0.35026 Eigenvalues --- 0.35288 0.35354 0.35414 0.35534 0.35636 Eigenvalues --- 0.35852 0.35987 0.36112 0.36188 0.36468 Eigenvalues --- 0.36906 0.37621 0.37818 0.38250 0.39346 Eigenvalues --- 0.40279 0.41790 0.42260 0.43722 0.44383 Eigenvalues --- 0.44769 0.45184 0.45883 0.47081 0.47273 Eigenvalues --- 0.47724 0.48248 0.49056 0.49630 0.51156 Eigenvalues --- 0.51530 0.52041 0.53535 0.55707 0.58518 Eigenvalues --- 0.59315 0.64273 1.24132 Eigenvalue 1 is 1.14D-07 Eigenvector: D76 D19 D75 D74 D73 1 0.28711 0.27429 0.27357 0.26690 0.25336 D16 D18 D17 D15 D6 1 0.24569 0.19212 0.17764 0.16353 0.16207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-4.63546331D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00703 1.27222 -0.19326 -0.02680 -0.05919 Iteration 1 RMS(Cart)= 0.00015045 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 3.27678 0.00000 -0.00001 0.00000 -0.00002 3.27676 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56103 -0.00001 -0.00002 0.00000 -0.00002 2.56101 R4 2.53956 0.00000 -0.00001 0.00000 -0.00001 2.53955 R5 2.65232 -0.00001 -0.00003 0.00000 -0.00003 2.65228 R6 1.83988 -0.00001 -0.00002 0.00000 -0.00001 1.83986 R7 2.55529 -0.00001 -0.00003 0.00000 -0.00003 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73404 0.00001 0.00002 0.00000 0.00002 2.73406 R10 2.49433 -0.00001 -0.00001 0.00000 -0.00002 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46148 0.00001 0.00001 0.00000 0.00002 2.46149 R14 2.60703 0.00000 0.00001 0.00000 0.00001 2.60704 R15 2.19146 0.00001 0.00001 0.00000 0.00001 2.19147 R16 2.04225 0.00000 0.00001 0.00000 0.00001 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00001 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06077 0.00001 0.00002 0.00000 0.00002 2.06079 R20 2.06056 0.00000 -0.00001 0.00000 -0.00001 2.06055 R21 2.95548 0.00001 0.00004 0.00000 0.00005 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84667 -0.00001 -0.00002 0.00000 -0.00002 2.84665 R25 2.06410 0.00000 -0.00001 0.00000 -0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06440 0.00000 0.00001 0.00000 0.00001 2.06441 R28 2.06411 0.00000 0.00001 0.00000 0.00001 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04040 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 -0.00001 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 -0.00001 0.00000 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04939 0.00000 -0.00001 0.00000 -0.00001 2.04938 R37 2.64467 0.00001 0.00001 0.00000 0.00001 2.64467 R38 2.04826 0.00000 0.00001 0.00000 0.00001 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00001 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00001 0.00000 0.00001 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63580 0.00001 0.00002 0.00000 0.00001 2.63581 R45 2.61803 0.00000 0.00001 0.00000 0.00001 2.61804 R46 2.04400 -0.00001 -0.00002 0.00000 -0.00002 2.04399 R47 2.61736 0.00001 0.00002 0.00000 0.00002 2.61738 R48 2.62744 0.00001 0.00003 0.00000 0.00003 2.62746 R49 2.04687 0.00000 0.00001 0.00000 0.00001 2.04688 R50 2.61582 -0.00001 -0.00001 0.00000 -0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86267 0.00000 0.00001 0.00000 0.00001 1.86268 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 -0.00001 2.11098 A5 2.25741 0.00000 0.00001 0.00000 0.00001 2.25741 A6 1.78774 0.00001 0.00003 0.00000 0.00003 1.78776 A7 1.78552 0.00000 0.00001 0.00000 0.00000 1.78552 A8 1.95817 0.00000 -0.00002 0.00000 -0.00001 1.95816 A9 2.00965 -0.00001 -0.00002 0.00000 -0.00002 2.00963 A10 2.12251 0.00000 0.00003 0.00000 0.00003 2.12253 A11 2.15101 0.00000 -0.00001 0.00000 -0.00001 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20985 0.00000 0.00000 0.00000 0.00001 2.20986 A15 1.95459 0.00001 0.00004 0.00000 0.00004 1.95463 A16 1.90238 -0.00001 -0.00002 0.00000 -0.00003 1.90236 A17 1.85877 0.00000 -0.00004 0.00000 -0.00004 1.85874 A18 1.93047 0.00000 0.00003 0.00000 0.00003 1.93050 A19 1.91791 -0.00001 -0.00005 0.00001 -0.00004 1.91786 A20 1.89762 0.00000 0.00004 -0.00001 0.00003 1.89765 A21 1.91447 0.00000 -0.00002 0.00000 -0.00002 1.91446 A22 1.92938 0.00000 -0.00002 0.00000 -0.00002 1.92937 A23 1.86878 0.00000 0.00004 0.00000 0.00004 1.86882 A24 1.91556 0.00000 -0.00003 0.00000 -0.00003 1.91553 A25 1.90772 0.00000 0.00004 0.00000 0.00004 1.90776 A26 1.92733 0.00000 -0.00001 0.00000 -0.00001 1.92732 A27 1.94349 0.00000 0.00001 0.00000 0.00001 1.94349 A28 1.92676 0.00000 0.00002 0.00001 0.00003 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91506 0.00000 -0.00002 0.00000 -0.00002 1.91504 A31 1.90271 0.00000 0.00001 0.00000 0.00001 1.90271 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92200 0.00000 -0.00001 0.00000 -0.00001 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92850 0.00000 0.00003 0.00000 0.00003 1.92853 A36 1.89909 0.00000 -0.00001 0.00000 -0.00001 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89122 0.00000 -0.00001 0.00000 -0.00001 1.89122 A39 1.98458 0.00000 0.00001 0.00000 0.00001 1.98459 A40 2.14495 0.00000 0.00001 0.00000 0.00001 2.14496 A41 2.15358 0.00000 -0.00002 0.00000 -0.00002 2.15355 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24652 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99292 0.00000 0.00001 0.00000 0.00001 1.99293 A46 2.08172 -0.00001 -0.00002 0.00000 -0.00002 2.08170 A47 2.20849 0.00000 0.00001 0.00000 0.00002 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00001 2.11362 A49 2.09043 0.00000 -0.00001 0.00000 -0.00001 2.09042 A50 2.07914 0.00000 0.00001 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 A55 2.09986 0.00000 -0.00001 0.00000 -0.00001 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09186 0.00001 0.00006 0.00000 0.00007 2.09193 A58 2.09365 -0.00001 -0.00005 0.00000 -0.00006 2.09359 A59 2.09767 0.00000 -0.00001 0.00000 -0.00001 2.09765 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00001 0.00000 0.00001 2.09480 A62 2.09981 0.00000 -0.00001 0.00000 -0.00001 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08480 0.00000 0.00001 0.00000 0.00001 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A66 2.09879 0.00000 -0.00001 0.00000 -0.00002 2.09877 A67 2.13993 0.00000 0.00001 0.00000 0.00001 2.13994 A68 2.04403 0.00000 0.00001 0.00000 0.00001 2.04403 A69 2.09313 0.00000 0.00001 0.00000 0.00001 2.09314 A70 2.08838 0.00000 0.00001 0.00000 0.00001 2.08839 A71 2.10165 0.00000 -0.00002 0.00000 -0.00002 2.10164 A72 2.06962 0.00000 0.00002 0.00000 0.00002 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13767 0.00000 -0.00001 0.00000 -0.00001 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10151 0.00000 0.00001 0.00000 0.00001 2.10152 A77 2.11916 0.00000 -0.00001 0.00000 -0.00001 2.11915 A78 2.08141 0.00000 0.00001 0.00000 0.00001 2.08142 A79 2.11879 0.00000 -0.00002 0.00000 -0.00002 2.11877 A80 2.08298 0.00000 0.00002 0.00000 0.00002 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 -0.00001 0.00000 -0.00001 2.14761 A84 3.14092 0.00000 0.00001 0.00000 0.00001 3.14093 A85 3.14262 0.00000 -0.00004 -0.00001 -0.00005 3.14257 D1 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D2 3.12814 0.00000 -0.00003 -0.00001 -0.00004 3.12810 D3 0.00817 0.00000 0.00002 0.00000 0.00001 0.00818 D4 -3.11237 0.00000 0.00006 0.00000 0.00006 -3.11231 D5 1.24833 0.00000 -0.00002 0.00002 0.00000 1.24833 D6 -0.86637 0.00000 0.00004 0.00002 0.00006 -0.86631 D7 -2.96658 0.00000 0.00004 0.00002 0.00006 -2.96652 D8 0.00562 -0.00001 -0.00007 0.00000 -0.00007 0.00555 D9 3.08573 0.00000 -0.00020 0.00000 -0.00020 3.08553 D10 -0.00691 0.00001 0.00007 0.00000 0.00007 -0.00684 D11 3.14103 0.00000 0.00007 0.00001 0.00008 3.14111 D12 -3.08031 0.00001 0.00022 -0.00001 0.00021 -3.08010 D13 0.06763 0.00000 0.00022 0.00000 0.00023 0.06785 D14 -1.59122 0.00000 -0.00010 0.00002 -0.00008 -1.59131 D15 2.55016 0.00000 -0.00015 0.00002 -0.00013 2.55003 D16 0.50576 0.00000 -0.00016 0.00003 -0.00014 0.50563 D17 1.47545 0.00000 -0.00026 0.00002 -0.00024 1.47521 D18 -0.66635 0.00000 -0.00031 0.00003 -0.00029 -0.66664 D19 -2.71075 0.00000 -0.00033 0.00003 -0.00029 -2.71104 D20 -0.00273 0.00000 0.00004 0.00001 0.00005 -0.00268 D21 3.13200 0.00000 0.00002 -0.00001 0.00001 3.13201 D22 -0.00121 0.00000 0.00000 -0.00001 -0.00001 -0.00123 D23 -3.13582 0.00000 0.00003 0.00001 0.00003 -3.13579 D24 0.00481 0.00000 -0.00004 0.00001 -0.00004 0.00478 D25 3.13976 0.00000 -0.00004 -0.00001 -0.00005 3.13971 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13626 0.00000 0.00002 0.00002 0.00004 -3.13622 D28 0.01490 0.00000 0.00002 -0.00001 0.00001 0.01490 D29 -3.13692 0.00000 -0.00003 -0.00001 -0.00004 -3.13696 D30 0.94357 0.00000 0.00011 0.00002 0.00013 0.94370 D31 3.06658 0.00000 0.00006 0.00002 0.00007 3.06665 D32 -1.10045 0.00000 0.00005 0.00002 0.00007 -1.10038 D33 3.06934 0.00000 0.00013 0.00001 0.00015 3.06949 D34 -1.09083 0.00000 0.00008 0.00001 0.00009 -1.09074 D35 1.02533 0.00000 0.00007 0.00001 0.00008 1.02541 D36 -1.11856 0.00000 0.00017 0.00001 0.00018 -1.11838 D37 1.00445 0.00000 0.00012 0.00001 0.00012 1.00457 D38 3.12060 0.00000 0.00010 0.00001 0.00012 3.12072 D39 -1.03815 0.00000 -0.00004 0.00000 -0.00004 -1.03818 D40 1.09359 0.00000 -0.00004 0.00000 -0.00003 1.09355 D41 -3.12664 0.00000 -0.00004 0.00000 -0.00004 -3.12668 D42 3.13098 0.00000 0.00002 0.00000 0.00002 3.13100 D43 -1.02047 0.00000 0.00002 0.00000 0.00002 -1.02045 D44 1.04249 0.00000 0.00001 0.00000 0.00002 1.04251 D45 1.02666 0.00000 0.00000 0.00000 0.00000 1.02666 D46 -3.12479 0.00000 0.00000 0.00000 0.00000 -3.12479 D47 -1.06183 0.00000 -0.00001 0.00000 -0.00001 -1.06184 D48 -0.03068 0.00000 -0.00006 0.00000 -0.00006 -0.03074 D49 -3.13923 0.00000 -0.00002 -0.00001 -0.00003 -3.13925 D50 2.04199 0.00000 -0.00004 0.00000 -0.00004 2.04195 D51 -1.06657 0.00000 0.00000 0.00000 0.00000 -1.06657 D52 -2.13219 0.00000 -0.00006 0.00000 -0.00006 -2.13225 D53 1.04244 0.00000 -0.00002 -0.00001 -0.00002 1.04242 D54 1.00525 0.00000 0.00001 0.00000 0.00001 1.00526 D55 3.10227 0.00000 -0.00002 0.00000 -0.00001 3.10225 D56 -1.08952 0.00000 -0.00001 0.00000 0.00000 -1.08952 D57 -1.13324 0.00000 -0.00001 0.00000 -0.00002 -1.13326 D58 0.96378 0.00000 -0.00004 0.00000 -0.00004 0.96374 D59 3.05518 0.00000 -0.00003 0.00000 -0.00003 3.05515 D60 3.08315 0.00000 0.00000 0.00000 0.00000 3.08315 D61 -1.10302 0.00000 -0.00002 0.00000 -0.00002 -1.10304 D62 0.98839 0.00000 -0.00001 0.00000 -0.00001 0.98838 D63 2.36831 0.00000 -0.00001 -0.00001 -0.00002 2.36828 D64 -0.78803 0.00000 -0.00004 -0.00002 -0.00006 -0.78809 D65 -1.76650 0.00000 0.00000 -0.00001 -0.00001 -1.76651 D66 1.36034 0.00000 -0.00002 -0.00002 -0.00005 1.36030 D67 0.30831 0.00000 -0.00001 -0.00001 -0.00002 0.30829 D68 -2.84803 0.00000 -0.00003 -0.00002 -0.00005 -2.84809 D69 -0.01460 0.00000 -0.00002 0.00001 -0.00001 -0.01461 D70 3.13810 0.00000 0.00003 0.00001 0.00003 3.13813 D71 3.10385 0.00000 -0.00007 0.00000 -0.00007 3.10378 D72 -0.02664 0.00000 -0.00002 0.00000 -0.00002 -0.02666 D73 2.83233 0.00000 -0.00017 0.00006 -0.00011 2.83222 D74 -0.30749 0.00000 -0.00015 0.00006 -0.00009 -0.30758 D75 -0.32088 0.00000 -0.00022 0.00006 -0.00016 -0.32104 D76 2.82249 0.00000 -0.00020 0.00006 -0.00014 2.82235 D77 3.13156 0.00000 0.00006 0.00000 0.00005 3.13161 D78 -0.02919 0.00000 0.00005 -0.00001 0.00005 -0.02914 D79 -0.01179 0.00000 0.00003 0.00000 0.00003 -0.01177 D80 3.11064 0.00000 0.00003 0.00000 0.00002 3.11067 D81 -3.13518 0.00000 -0.00006 0.00000 -0.00005 -3.13524 D82 0.00044 0.00000 -0.00006 0.00000 -0.00005 0.00038 D83 0.00814 0.00000 -0.00003 0.00000 -0.00003 0.00811 D84 -3.13942 0.00000 -0.00003 0.00000 -0.00003 -3.13945 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13905 0.00000 -0.00001 0.00000 -0.00001 3.13904 D87 -3.11541 0.00000 -0.00001 0.00000 0.00000 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13872 0.00000 0.00001 -0.00001 0.00001 3.13873 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13083 0.00000 -0.00001 0.00000 -0.00001 -3.13084 D93 3.14088 0.00000 -0.00001 0.00000 -0.00001 3.14087 D94 0.00209 0.00000 -0.00001 0.00000 -0.00001 0.00209 D95 -0.00456 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13984 0.00000 0.00002 -0.00001 0.00001 3.13985 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00004 D98 -3.13566 0.00000 0.00001 0.00000 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00001 3.13873 D100 0.00312 0.00000 0.00001 0.00000 0.00001 0.00313 D101 -3.10887 0.00000 0.00001 -0.00001 -0.00001 -3.10888 D102 0.02624 0.00000 0.00002 -0.00001 0.00001 0.02626 D103 0.00145 0.00000 -0.00003 -0.00001 -0.00004 0.00141 D104 3.13657 0.00000 -0.00001 -0.00001 -0.00002 3.13655 D105 -0.02334 0.00000 0.00005 0.00001 0.00006 -0.02329 D106 3.10756 0.00000 0.00002 0.00002 0.00004 3.10761 D107 -3.13287 0.00000 0.00009 0.00001 0.00009 -3.13278 D108 -0.00196 0.00000 0.00006 0.00002 0.00008 -0.00188 D109 3.13964 0.00000 0.00005 0.00000 0.00005 3.13969 D110 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D111 0.00458 0.00000 0.00003 0.00000 0.00003 0.00461 D112 -3.13507 0.00000 -0.00002 0.00000 -0.00003 -3.13510 D113 -3.14067 0.00000 -0.00004 0.00000 -0.00003 -3.14070 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00103 0.00000 0.00002 0.00001 0.00002 -0.00100 D116 3.13966 0.00000 0.00005 0.00000 0.00005 3.13971 D117 0.00055 0.00000 0.00002 0.00000 0.00001 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14013 0.00000 -0.00001 0.00000 -0.00002 -3.14014 D120 0.00053 0.00000 -0.00003 0.00000 -0.00003 0.00050 D121 3.13207 0.00000 -0.00008 0.00000 -0.00008 3.13198 D122 0.00097 0.00000 -0.00006 -0.00001 -0.00007 0.00090 D123 -0.00861 0.00000 -0.00006 0.00000 -0.00007 -0.00868 D124 -3.13971 0.00000 -0.00004 -0.00001 -0.00005 -3.13976 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-8.107707D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992077 7.926287 6.673714 2 9 0 -2.014830 10.809353 2.836337 3 9 0 2.403582 9.481208 -0.007295 4 8 0 1.073335 8.394761 4.462059 5 7 0 1.118717 11.163868 5.087775 6 7 0 2.143244 10.900716 5.930094 7 7 0 2.713849 12.533295 4.472601 8 7 0 -0.509834 7.358291 6.485099 9 7 0 3.787388 4.284547 11.983351 10 6 0 3.070910 11.746418 5.522104 11 6 0 1.479592 12.132354 4.227380 12 6 0 -0.105593 10.394881 5.142198 13 6 0 -0.065284 9.168660 4.189086 14 6 0 -1.364262 8.316399 4.369083 15 6 0 -1.369596 7.100456 3.431439 16 6 0 -1.497262 7.857364 5.797647 17 6 0 -2.208349 7.236670 8.038649 18 6 0 -0.889750 7.008721 7.764441 19 6 0 2.997191 4.747537 11.271962 20 6 0 0.110843 6.432118 8.681633 21 6 0 -0.107483 6.402849 10.064242 22 6 0 0.833220 5.848394 10.917198 23 6 0 2.017862 5.319922 10.391894 24 6 0 2.251826 5.352191 9.013037 25 6 0 1.301839 5.905453 8.168712 26 6 0 0.057844 9.654023 2.747345 27 6 0 1.183283 9.331017 1.991477 28 6 0 1.306158 9.807499 0.696401 29 6 0 0.343044 10.607095 0.103575 30 6 0 -0.785383 10.935777 0.846417 31 6 0 -0.906440 10.458273 2.140023 32 1 0 4.037441 11.802052 6.002391 33 1 0 0.820359 12.509043 3.458596 34 1 0 0.916338 7.957464 5.317655 35 1 0 -2.220424 8.952058 4.132489 36 1 0 -2.756597 7.023101 8.943991 37 1 0 -1.010521 6.831361 10.484968 38 1 0 0.658946 5.831103 11.986853 39 1 0 3.171031 4.943565 8.609169 40 1 0 1.477132 5.927202 7.099636 41 1 0 1.959055 8.713512 2.423669 42 1 0 0.474334 10.962604 -0.911127 43 1 0 -1.570789 11.558041 0.434433 44 1 0 -0.944910 11.045785 4.894982 45 1 0 -0.214863 10.059283 6.173895 46 1 0 -0.487686 6.482570 3.612542 47 1 0 -2.263812 6.495550 3.598458 48 1 0 -1.361979 7.422317 2.387680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727359 5.419647 0.000000 4 O 4.651716 4.243818 4.788011 0.000000 5 N 5.467701 3.874761 5.517424 2.839283 0.000000 6 N 5.980946 5.183556 6.110267 3.095099 1.352185 7 N 7.656828 5.292423 5.429638 4.451838 2.190483 8 N 2.553375 5.242929 7.426031 2.770088 4.368879 9 N 9.349634 12.645421 13.141377 8.990538 10.099298 10 C 7.258059 5.827193 6.012549 4.043217 2.083042 11 C 6.608432 3.987018 5.080827 3.766924 1.344796 12 C 4.095276 3.022245 5.800692 2.419284 1.446802 13 C 4.035218 2.884879 4.878790 1.403527 2.488042 14 C 2.848384 2.997894 5.891189 2.440628 3.845749 15 C 3.718439 3.811351 5.632916 2.950478 5.044449 16 C 1.733989 4.213249 7.179888 2.946278 4.275538 17 C 1.718385 6.313919 9.541754 4.990253 5.932951 18 C 2.539959 6.324304 8.795402 4.084181 5.335140 19 C 8.192660 11.533679 12.246700 7.961046 9.107257 20 C 3.986526 7.605666 9.489524 4.752174 6.026697 21 C 4.705042 8.677434 10.826707 6.061889 6.995433 22 C 6.079283 9.900647 11.619290 6.943375 7.894171 23 C 6.761471 10.172654 11.207507 6.746088 7.943163 24 C 6.292608 9.280980 9.921602 5.599774 7.104027 25 C 4.975591 7.967607 8.991493 4.470811 6.097264 26 C 5.263408 2.374591 3.622208 2.357373 2.980386 27 C 6.428861 3.623146 2.346651 2.644323 3.598691 28 C 7.598820 4.075782 1.343872 4.028675 4.599896 29 C 7.840695 3.615033 2.350687 4.942077 5.074831 30 C 6.919821 2.342500 3.607505 4.794212 4.654755 31 C 5.595997 1.355226 4.064711 3.683672 3.645322 32 H 8.055206 6.902125 6.646212 4.771600 3.124540 33 H 6.772984 3.363696 4.866907 4.242435 2.133716 34 H 4.137097 4.783508 5.734874 0.973613 3.220998 35 H 2.847013 2.274164 6.228903 3.356791 4.117589 36 H 2.454659 7.224221 10.620511 6.052896 6.858164 37 H 4.432954 8.679551 11.347482 6.562172 7.241129 38 H 6.778585 10.754719 12.658064 7.960313 8.731955 39 H 7.115232 9.727601 9.768451 5.788748 7.436691 40 H 4.914425 7.362398 7.999858 3.634379 5.621273 41 H 6.572390 4.511608 2.587769 2.245247 3.715895 42 H 8.874967 4.501434 2.594888 5.985294 6.036768 43 H 7.357875 2.554769 4.505994 5.763636 5.389101 44 H 4.133527 2.332091 6.139432 3.359861 2.075975 45 H 3.537288 3.865460 6.737769 2.713018 2.044064 46 H 4.210352 4.653570 5.518557 2.610544 5.164435 47 H 3.469090 4.387677 6.610610 3.935653 5.954222 48 H 4.613166 3.478436 4.914710 3.343569 5.238661 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460451 6.420510 0.000000 9 N 9.116952 11.207394 7.625273 0.000000 10 C 1.319937 1.359457 5.744976 9.896493 0.000000 11 C 2.203770 1.320711 5.643295 11.272492 2.087474 12 C 2.435963 3.601448 3.344798 9.964580 3.472917 13 C 3.302835 4.373183 2.957489 9.972372 4.272878 14 C 4.627964 5.867190 2.474983 10.038546 5.724093 15 C 5.746764 6.875630 3.182846 10.375886 6.758250 16 C 4.746874 6.430671 1.302566 8.885690 6.005735 17 C 6.066927 8.062194 2.305052 7.760449 7.385216 18 C 5.264172 7.371774 1.379584 6.862648 6.569679 19 C 8.193070 10.340678 6.483003 1.159674 9.058181 20 C 5.627609 7.855950 2.463290 5.387986 6.854663 21 C 6.510588 8.764059 3.726261 4.831170 7.699801 22 C 7.218956 9.474043 4.871045 3.508477 8.300662 23 C 7.146233 9.357092 5.080083 2.595373 8.131643 24 C 6.348422 8.508659 4.247549 3.510068 7.331007 25 C 5.538233 7.719022 2.868353 4.832883 6.652145 26 C 4.004127 4.280313 4.423059 11.315678 4.599562 27 C 4.347204 4.330496 5.191429 11.492857 4.675748 28 C 5.411781 4.865310 6.542589 12.808386 5.491918 29 C 6.105346 5.330980 7.211517 13.891263 6.172500 30 C 5.867014 5.286388 6.683493 13.754286 6.114751 31 C 4.884769 4.780495 5.352277 12.531481 5.377462 32 H 2.098956 2.151016 6.376341 9.609749 1.080719 33 H 3.231879 2.148045 6.120407 12.211349 3.147164 34 H 3.247016 4.988326 1.938014 8.134172 4.363503 35 H 5.105903 6.106389 3.316774 10.932314 6.143102 36 H 6.937429 8.959986 3.347603 7.717586 8.244931 37 H 6.874064 9.084687 4.065377 5.634833 8.089863 38 H 8.036694 10.276477 5.828177 3.489842 9.088537 39 H 6.612219 8.655878 4.887877 3.492750 7.471199 40 H 5.152414 7.216041 2.524619 5.646793 6.236346 41 H 4.136763 4.399839 4.942393 10.693271 4.476052 42 H 7.042116 6.038793 8.286363 14.894305 6.981620 43 H 6.665463 5.967918 7.441376 14.662580 6.889502 44 H 3.260245 3.972104 4.039229 10.879060 4.124437 45 H 2.515575 4.194340 2.734815 9.116762 3.750675 46 H 5.640288 6.899333 3.003159 9.652875 6.634616 47 H 6.653131 7.873728 3.486182 10.574119 7.728602 48 H 6.077379 6.861586 4.185582 11.333070 6.940675 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342392 1.553597 0.000000 14 C 4.761208 2.549910 1.563999 0.000000 15 C 5.837071 3.921433 2.559830 1.535488 0.000000 16 C 5.440857 2.967380 2.521413 1.506385 2.487598 17 C 7.217645 4.773396 4.810868 3.917143 4.684916 18 C 6.661546 4.353980 4.257728 3.669283 4.360456 19 C 10.318177 8.893468 8.893381 8.911161 9.277870 20 C 7.362508 5.317700 5.263332 4.931991 5.495717 21 C 8.331565 6.337416 6.493762 6.138078 6.787758 22 C 9.201065 7.409624 7.556386 7.334697 7.902951 23 C 9.203271 7.604181 7.591252 7.529401 7.943117 24 C 8.334834 6.780084 6.573047 6.590063 6.879343 25 C 7.371567 5.594249 5.324939 5.230482 5.568335 26 C 3.217763 2.512151 1.526222 2.538042 3.004376 27 C 3.596463 3.566518 2.532739 3.629387 3.683217 28 C 4.231174 4.701400 3.806287 4.779448 4.687023 29 C 4.541356 5.063005 4.350543 5.133882 5.128776 30 C 4.241794 4.382741 3.848984 4.427801 4.661903 31 C 3.585074 3.107801 2.563065 3.125049 3.627286 32 H 3.130872 4.459237 5.201459 6.632938 7.612546 33 H 1.080515 2.856849 3.532158 4.814543 5.835192 34 H 4.351512 2.648797 1.924642 2.495948 3.085088 35 H 4.879898 2.752047 2.166737 1.092269 2.154950 36 H 8.142247 5.731523 5.869899 4.953887 5.684891 37 H 8.570799 6.485581 6.781930 6.303532 7.067787 38 H 10.029389 8.262076 8.512871 8.264411 8.883768 39 H 8.587184 7.243825 6.918259 7.065637 7.216534 40 H 6.837672 5.128034 4.621406 4.608437 4.789159 41 H 3.895091 3.805282 2.724299 3.871275 3.833728 42 H 5.364989 6.107484 5.433378 6.185747 6.097061 43 H 4.901133 5.065845 4.698202 5.102192 5.375183 44 H 2.739441 1.090526 2.189892 2.811045 4.229414 45 H 3.310245 1.090397 2.180608 2.759730 4.196324 46 H 6.014005 4.218058 2.779552 2.168794 1.091946 47 H 6.795746 4.716548 3.511109 2.172221 1.092441 48 H 5.800299 4.242877 2.824216 2.173786 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226555 1.365963 0.000000 19 C 7.735584 6.614208 5.702979 0.000000 20 C 3.596485 2.537593 1.474753 4.228313 0.000000 21 C 4.717089 3.035115 2.503618 3.719899 1.400047 22 C 5.973015 4.411858 3.775561 2.453674 2.420809 23 C 6.316788 5.203128 4.267289 1.435699 2.792615 24 C 5.538076 4.939013 3.764649 2.454368 2.420719 25 C 4.155343 3.756391 2.486704 3.720907 1.399620 26 C 3.866610 6.243166 5.750375 10.265597 6.752722 27 C 4.883022 7.242773 6.558784 10.508376 7.369663 28 C 6.138802 8.536365 7.912797 11.845054 8.751337 29 C 6.585605 8.990816 8.553183 12.888436 9.542925 30 C 5.873506 8.211969 7.955609 12.700165 9.081672 31 C 4.526809 6.845983 6.598012 11.456141 7.748383 32 H 6.799662 7.999934 7.096340 8.866605 7.171659 33 H 5.699179 7.612351 7.191545 11.226232 8.044411 34 H 2.462899 4.205594 3.185722 7.077242 3.780456 35 H 2.119922 4.266238 4.328779 9.791506 5.699089 36 H 3.490187 1.079737 2.208317 6.610879 2.939440 37 H 4.822922 2.753823 2.728976 4.585132 2.160756 38 H 6.860120 5.077924 4.649086 2.674430 3.403839 39 H 6.179632 5.875505 4.633398 2.675652 3.403792 40 H 3.777263 4.022340 2.685848 4.594617 2.150442 41 H 4.905388 7.146770 6.288549 9.751870 6.912507 42 H 7.650970 10.058721 9.631168 13.907535 10.615011 43 H 6.516477 8.769540 8.653851 13.590491 9.854911 44 H 3.359453 5.097870 4.953254 9.791525 6.061292 45 H 2.575763 3.926632 3.505886 8.032573 4.421669 46 H 2.772000 4.808302 4.204373 8.591940 5.104553 47 H 2.697882 4.501959 4.416652 9.466593 5.610854 48 H 3.440267 5.717015 5.413282 10.251209 6.539384 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399501 0.000000 24 C 2.788414 2.425797 1.398938 0.000000 25 C 2.413840 2.788733 2.407918 1.386167 0.000000 26 C 8.008398 9.046022 9.003623 7.910639 6.707498 27 C 8.683880 9.587476 9.346251 8.140955 7.064474 28 C 10.067098 10.971001 10.707355 9.482115 8.429794 29 C 10.820977 11.824548 11.687973 10.518364 9.384624 30 C 10.294430 11.398332 11.424191 10.348660 9.125605 31 C 8.937451 10.065594 10.151235 9.126064 7.870817 32 H 7.926563 8.358731 8.084828 7.338468 6.851740 33 H 9.043288 9.999758 10.059230 9.171775 8.125542 34 H 5.098541 5.984143 5.823906 4.714533 3.533821 35 H 6.793282 8.061622 8.386634 7.535238 6.162730 36 H 2.942360 4.261487 5.271878 5.280247 4.280315 37 H 1.084486 2.133641 3.385884 3.872651 3.401375 38 H 2.147264 1.083897 2.156815 3.407375 3.872601 39 H 3.872390 3.407503 2.156282 1.083985 2.147816 40 H 3.395016 3.872288 3.391186 2.142871 1.083571 41 H 8.245489 9.034181 8.660977 7.402970 6.428270 42 H 11.899101 12.891594 12.727161 11.537991 10.426074 43 H 11.020457 12.176521 12.285909 11.256882 10.001141 44 H 6.998527 8.151178 8.472282 7.719748 6.495245 45 H 5.340022 6.428762 6.725929 6.025114 4.851184 46 H 6.463384 7.450165 7.320460 6.160197 4.928910 47 H 6.816503 7.973354 8.115763 7.142544 5.826604 48 H 7.844914 8.947000 8.939286 7.825622 6.543481 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824748 2.428693 1.385057 0.000000 30 C 2.442837 2.786048 2.381189 1.390393 0.000000 31 C 1.394812 2.379016 2.720872 2.393842 1.384226 32 H 5.571943 5.508145 6.292192 7.062047 7.112955 33 H 3.039482 3.519091 3.894106 3.886052 3.446310 34 H 3.197158 3.608514 4.993053 5.876720 5.635439 35 H 2.757151 4.038907 4.997526 5.053975 4.097896 36 H 7.296661 8.317848 9.606331 10.030242 9.206814 37 H 8.305398 9.121428 10.490016 11.129314 10.478482 38 H 10.017213 10.603390 11.987699 12.811018 12.339088 39 H 8.138878 8.185031 9.473516 10.602746 10.574505 40 H 5.903050 6.145371 7.489149 8.493080 8.325115 41 H 2.145677 1.081631 2.146285 3.402938 3.867574 42 H 3.907719 3.404378 2.147171 1.083164 2.162537 43 H 3.409881 3.868970 3.377846 2.162527 1.083423 44 H 2.748612 3.987478 4.922270 4.980849 4.053200 45 H 3.461192 4.469654 5.690329 6.120469 5.429158 46 H 3.332309 3.678810 4.772516 5.478565 5.250822 47 H 4.011287 4.743915 5.668829 5.992888 5.429097 48 H 2.669413 3.206005 3.958342 4.273997 3.879737 31 32 33 34 35 31 C 0.000000 32 H 6.416042 0.000000 33 H 2.987663 4.161772 0.000000 34 H 4.435528 4.999100 4.917539 0.000000 35 H 2.822261 7.126000 4.727858 3.497586 0.000000 36 H 7.843307 8.811943 8.542819 5.245360 5.211421 37 H 9.099639 8.383506 9.217272 5.628678 6.805528 38 H 10.991869 9.103858 10.832918 7.004703 8.928727 39 H 9.428024 7.388153 9.449367 5.000130 8.073195 40 H 7.128097 6.501768 7.550441 2.758968 5.623667 41 H 3.366855 5.163915 4.095578 3.167652 4.521616 42 H 3.386799 7.822859 4.648191 6.929932 6.061525 43 H 2.135389 7.906576 3.970838 6.557119 4.570425 44 H 2.817171 5.159662 2.705644 3.630513 2.567494 45 H 4.112128 4.598777 3.800771 2.535824 3.068479 46 H 4.260268 7.381398 6.168717 2.655937 3.061225 47 H 4.435387 8.581587 6.759717 3.899511 2.514260 48 H 3.079915 7.835939 5.637752 3.749915 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336698 0.000000 38 H 4.727135 2.458311 0.000000 39 H 6.290736 4.956589 4.301982 0.000000 40 H 4.746272 4.297254 4.956163 2.472960 0.000000 41 H 8.222498 8.794624 10.072390 7.344508 5.464470 42 H 11.094231 12.212409 13.882517 11.581755 9.514893 43 H 9.715163 11.120641 13.085409 11.535270 9.242353 44 H 5.988211 7.000972 8.947619 8.244589 6.076732 45 H 4.832416 5.444070 7.240962 6.600410 4.560036 46 H 5.819319 6.901104 8.477515 6.381303 4.040886 47 H 5.394059 7.007677 8.907816 7.553371 5.155185 48 H 6.714875 8.126427 9.937818 8.086985 5.700740 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469888 5.977632 4.533280 0.000000 45 H 4.538856 7.175550 6.084918 1.772505 0.000000 46 H 3.518105 6.438926 6.085548 4.761999 4.407702 47 H 4.912442 6.912913 6.010003 4.911732 4.850903 48 H 3.563389 5.175694 4.578535 4.426063 4.754460 46 47 48 46 H 0.000000 47 H 1.776230 0.000000 48 H 1.774204 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729795 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5392152997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4967617648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000028 0.000071 -0.000073 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3625 148. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2782 372. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000195 0.000001197 0.000001453 2 9 0.000000190 0.000001644 0.000001270 3 9 -0.000001261 0.000000142 -0.000000113 4 8 0.000000405 -0.000001861 0.000001453 5 7 0.000001836 0.000000646 -0.000000625 6 7 0.000002812 -0.000002155 0.000000857 7 7 0.000001467 -0.000002587 -0.000000629 8 7 -0.000000741 0.000000355 -0.000001574 9 7 0.000000114 -0.000003584 -0.000001291 10 6 0.000001478 0.000000389 0.000001011 11 6 0.000000613 0.000001118 0.000000653 12 6 -0.000001068 0.000001277 0.000000459 13 6 -0.000001464 0.000000729 0.000001389 14 6 -0.000000906 0.000001779 0.000000223 15 6 -0.000001526 0.000001837 0.000000894 16 6 0.000002303 0.000000103 0.000000221 17 6 -0.000000074 0.000000020 0.000001097 18 6 -0.000000225 0.000000934 -0.000000476 19 6 -0.000000204 -0.000001667 -0.000001187 20 6 0.000000415 -0.000000625 -0.000001946 21 6 0.000000201 -0.000000314 0.000000690 22 6 -0.000000784 -0.000000648 0.000000449 23 6 0.000000469 -0.000001951 -0.000002877 24 6 -0.000000349 -0.000001586 -0.000001145 25 6 -0.000001233 -0.000000800 -0.000000940 26 6 -0.000000687 0.000000662 0.000001379 27 6 -0.000000100 -0.000000354 -0.000000363 28 6 -0.000001427 0.000001315 -0.000001491 29 6 0.000000152 0.000000937 0.000000692 30 6 0.000000582 0.000001204 0.000000558 31 6 -0.000000645 0.000000938 -0.000000115 32 1 0.000001616 -0.000002070 -0.000000735 33 1 0.000001731 0.000000061 0.000000564 34 1 -0.000000092 0.000000466 -0.000000866 35 1 -0.000000007 0.000001329 0.000000600 36 1 -0.000000033 0.000000965 0.000000674 37 1 0.000000482 -0.000000539 0.000000351 38 1 0.000000249 -0.000001544 -0.000000668 39 1 -0.000000802 -0.000002060 -0.000001499 40 1 -0.000000532 -0.000000877 -0.000000665 41 1 -0.000000623 -0.000000381 -0.000000450 42 1 -0.000000754 0.000001097 0.000000908 43 1 0.000000000 0.000002015 0.000001223 44 1 0.000001381 0.000000165 0.000000573 45 1 0.000001151 -0.000000782 0.000000186 46 1 -0.000001346 0.000000281 -0.000000324 47 1 -0.000001147 0.000001614 0.000000116 48 1 -0.000001425 0.000001165 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001132 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 0.000001908 RMS 0.000000434 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= -7.73D-09 DEPred=-8.11D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 8.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00241 0.00401 0.00507 0.00525 Eigenvalues --- 0.00691 0.00844 0.01096 0.01167 0.01351 Eigenvalues --- 0.01487 0.01630 0.01761 0.01856 0.01929 Eigenvalues --- 0.01963 0.02020 0.02079 0.02131 0.02160 Eigenvalues --- 0.02201 0.02205 0.02253 0.02279 0.02388 Eigenvalues --- 0.02409 0.02522 0.02610 0.02794 0.02893 Eigenvalues --- 0.03197 0.03476 0.03642 0.04400 0.04633 Eigenvalues --- 0.04723 0.04959 0.05133 0.05267 0.05465 Eigenvalues --- 0.05675 0.05927 0.06588 0.06842 0.07049 Eigenvalues --- 0.07701 0.07756 0.08169 0.08514 0.10667 Eigenvalues --- 0.11314 0.12995 0.13897 0.14072 0.14309 Eigenvalues --- 0.14550 0.14777 0.14840 0.15220 0.15509 Eigenvalues --- 0.15705 0.15762 0.15899 0.16139 0.16280 Eigenvalues --- 0.17040 0.18014 0.18818 0.19097 0.19970 Eigenvalues --- 0.20166 0.20651 0.21250 0.21485 0.21783 Eigenvalues --- 0.22202 0.22749 0.23221 0.23523 0.23819 Eigenvalues --- 0.24488 0.24838 0.25360 0.25500 0.27398 Eigenvalues --- 0.27726 0.28415 0.28724 0.29344 0.29906 Eigenvalues --- 0.30907 0.32613 0.32673 0.32926 0.33407 Eigenvalues --- 0.33876 0.34281 0.34391 0.34790 0.35106 Eigenvalues --- 0.35182 0.35370 0.35476 0.35595 0.35731 Eigenvalues --- 0.35823 0.35964 0.36021 0.36514 0.36714 Eigenvalues --- 0.37109 0.37201 0.37765 0.39586 0.40008 Eigenvalues --- 0.40666 0.41744 0.43114 0.44218 0.44809 Eigenvalues --- 0.44961 0.45731 0.46880 0.47173 0.47553 Eigenvalues --- 0.48102 0.48932 0.50314 0.50550 0.51015 Eigenvalues --- 0.51310 0.51940 0.52936 0.55115 0.58327 Eigenvalues --- 0.62283 0.64591 1.25414 Eigenvalue 1 is 2.93D-06 Eigenvector: D64 D66 D93 D19 D18 1 0.24229 0.22586 0.20995 -0.20547 -0.18942 D17 D63 D76 D94 D68 1 -0.18782 0.18649 -0.18501 0.17799 0.17129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-8.05788316D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13082 0.00864 0.81175 0.05392 -0.00512 Iteration 1 RMS(Cart)= 0.00004671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27676 0.00000 0.00000 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64570 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00001 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00001 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14495 A41 2.15355 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0.00000 -0.00002 0.00000 -0.00002 3.10759 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13278 D108 -0.00188 0.00000 -0.00001 0.00000 -0.00001 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 -0.00001 0.00000 0.00460 D112 -3.13510 0.00000 0.00001 0.00000 0.00000 -3.13510 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D115 -0.00100 0.00000 -0.00001 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 -0.00001 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.240627D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992089 7.926222 6.673690 2 9 0 -2.014845 10.809351 2.836340 3 9 0 2.403577 9.481245 -0.007294 4 8 0 1.073323 8.394747 4.462049 5 7 0 1.118717 11.163837 5.087800 6 7 0 2.143222 10.900681 5.930148 7 7 0 2.713887 12.533226 4.472641 8 7 0 -0.509832 7.358280 6.485078 9 7 0 3.787403 4.284621 11.983377 10 6 0 3.070909 11.746365 5.522167 11 6 0 1.479629 12.132304 4.227397 12 6 0 -0.105604 10.394862 5.142200 13 6 0 -0.065298 9.168649 4.189080 14 6 0 -1.364277 8.316388 4.369068 15 6 0 -1.369615 7.100459 3.431408 16 6 0 -1.497267 7.857333 5.797624 17 6 0 -2.208349 7.236621 8.038625 18 6 0 -0.889744 7.008706 7.764419 19 6 0 2.997208 4.747603 11.271980 20 6 0 0.110855 6.432129 8.681618 21 6 0 -0.107452 6.402922 10.064233 22 6 0 0.833253 5.848486 10.917200 23 6 0 2.017877 5.319967 10.391898 24 6 0 2.251822 5.352175 9.013037 25 6 0 1.301834 5.905423 8.168703 26 6 0 0.057831 9.654022 2.747343 27 6 0 1.183270 9.331022 1.991469 28 6 0 1.306150 9.807528 0.696401 29 6 0 0.343044 10.607139 0.103588 30 6 0 -0.785386 10.935809 0.846430 31 6 0 -0.906452 10.458281 2.140026 32 1 0 4.037431 11.801988 6.002473 33 1 0 0.820422 12.508990 3.458588 34 1 0 0.916331 7.957455 5.317647 35 1 0 -2.220441 8.952048 4.132485 36 1 0 -2.756594 7.023045 8.943968 37 1 0 -1.010477 6.831466 10.484955 38 1 0 0.658993 5.831243 11.986858 39 1 0 3.171012 4.943510 8.609172 40 1 0 1.477113 5.927125 7.099623 41 1 0 1.959038 8.713504 2.423652 42 1 0 0.474339 10.962667 -0.911105 43 1 0 -1.570787 11.558084 0.434456 44 1 0 -0.944915 11.045773 4.894981 45 1 0 -0.214884 10.059250 6.173892 46 1 0 -0.487709 6.482563 3.612497 47 1 0 -2.263834 6.495556 3.598419 48 1 0 -1.362002 7.422334 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727362 5.419647 0.000000 4 O 4.651715 4.243822 4.788014 0.000000 5 N 5.467717 3.874783 5.517423 2.839275 0.000000 6 N 5.980943 5.183581 6.110303 3.095110 1.352188 7 N 7.656845 5.292460 5.429613 4.451806 2.190483 8 N 2.553377 5.242924 7.426023 2.770071 4.368846 9 N 9.349628 12.645413 13.141387 8.990536 10.099232 10 C 7.258061 5.827226 6.012573 4.043210 2.083043 11 C 6.608460 3.987053 5.080787 3.766892 1.344797 12 C 4.095295 3.022249 5.800687 2.419284 1.446805 13 C 4.035222 2.884882 4.878792 1.403529 2.488044 14 C 2.848383 2.997893 5.891193 2.440631 3.845751 15 C 3.718427 3.811340 5.632921 2.950483 5.044450 16 C 1.733992 4.213253 7.179885 2.946271 4.275535 17 C 1.718385 6.313922 9.541751 4.990243 5.932939 18 C 2.539957 6.324296 8.795393 4.084164 5.335103 19 C 8.192654 11.533668 12.246705 7.961040 9.107188 20 C 3.986522 7.605652 9.489514 4.752155 6.026639 21 C 4.705036 8.677396 10.826680 6.061853 6.995333 22 C 6.079276 9.900613 11.619269 6.943345 7.894070 23 C 6.761464 10.172641 11.207505 6.746077 7.943095 24 C 6.292605 9.280992 9.921623 5.599785 7.104001 25 C 4.975587 7.967620 8.991511 4.470820 6.097246 26 C 5.263412 2.374593 3.622209 2.357375 2.980396 27 C 6.428862 3.623149 2.346651 2.644326 3.598700 28 C 7.598826 4.075783 1.343872 4.028680 4.599901 29 C 7.840706 3.615034 2.350686 4.942081 5.074834 30 C 6.919835 2.342500 3.607504 4.794215 4.654763 31 C 5.596008 1.355227 4.064711 3.683676 3.645338 32 H 8.055200 6.902158 6.646249 4.771597 3.124541 33 H 6.773026 3.363734 4.866822 4.242392 2.133717 34 H 4.137097 4.783512 5.734879 0.973612 3.220974 35 H 2.847013 2.274167 6.228913 3.356796 4.117598 36 H 2.454659 7.224224 10.620508 6.052886 6.858150 37 H 4.432947 8.679495 11.347439 6.562123 7.241007 38 H 6.778576 10.754671 12.658031 7.960275 8.731833 39 H 7.115229 9.727631 9.768494 5.788780 7.436696 40 H 4.914426 7.362438 7.999898 3.634419 5.621302 41 H 6.572389 4.511612 2.587767 2.245253 3.715906 42 H 8.874979 4.501433 2.594888 5.985297 6.036767 43 H 7.357891 2.554767 4.505993 5.763638 5.389107 44 H 4.133561 2.332091 6.139417 3.359859 2.075981 45 H 3.537297 3.865458 6.737765 2.713015 2.044065 46 H 4.210341 4.653564 5.518561 2.610557 5.164441 47 H 3.469071 4.387664 6.610615 3.935658 5.954222 48 H 4.613155 3.478421 4.914720 3.343578 5.238664 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460408 6.420462 0.000000 9 N 9.116861 11.207278 7.625280 0.000000 10 C 1.319937 1.359456 5.744927 9.896374 0.000000 11 C 2.203772 1.320710 5.643260 11.272408 2.087475 12 C 2.435967 3.601450 3.344780 9.964550 3.472920 13 C 3.302849 4.373175 2.957474 9.972367 4.272884 14 C 4.627969 5.867186 2.474984 10.038558 5.724095 15 C 5.746775 6.875618 3.182861 10.375931 6.758253 16 C 4.746862 6.430660 1.302565 8.885693 6.005721 17 C 6.066892 8.062176 2.305053 7.760439 7.385182 18 C 5.264115 7.371722 1.379583 6.862649 6.569618 19 C 8.192974 10.340562 6.483008 1.159675 9.058060 20 C 5.627527 7.855867 2.463289 5.387987 6.854572 21 C 6.510455 8.763931 3.726254 4.831170 7.699657 22 C 7.218821 9.473905 4.871042 3.508477 8.300509 23 C 7.146138 9.356983 5.080085 2.595375 8.131528 24 C 6.348379 8.508596 4.247560 3.510071 7.330944 25 C 5.538200 7.718973 2.868365 4.832886 6.652096 26 C 4.004157 4.280317 4.423046 11.315675 4.599587 27 C 4.347244 4.330487 5.191418 11.492863 4.675778 28 C 5.411819 4.865300 6.542583 12.808393 5.491947 29 C 6.105375 5.330978 7.211511 13.891264 6.172526 30 C 5.867041 5.286403 6.683487 13.754283 6.114780 31 C 4.884798 4.780517 5.352269 12.531476 5.377494 32 H 2.098956 2.151015 6.376288 9.609606 1.080718 33 H 3.231883 2.148045 6.120378 12.211275 3.147165 34 H 3.246998 4.988279 1.938000 8.134170 4.363471 35 H 5.105910 6.106401 3.316772 10.932318 6.143111 36 H 6.937389 8.959968 3.347605 7.717569 8.244893 37 H 6.873906 9.084540 4.065365 5.634832 8.089697 38 H 8.036533 10.276314 5.828170 3.489841 9.088357 39 H 6.612217 8.655845 4.887893 3.492754 7.471175 40 H 5.152439 7.216039 2.524643 5.646796 6.236354 41 H 4.136809 4.399822 4.942382 10.693282 4.476082 42 H 7.042142 6.038788 8.286358 14.894307 6.981644 43 H 6.665484 5.967937 7.441372 14.662573 6.889529 44 H 3.260248 3.972118 4.039222 10.879034 4.124444 45 H 2.515568 4.194343 2.734788 9.116729 3.750672 46 H 5.640308 6.899318 3.003180 9.652935 6.634623 47 H 6.653137 7.873718 3.486204 10.574177 7.728602 48 H 6.077398 6.861579 4.185593 11.333117 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342382 1.553596 0.000000 14 C 4.761207 2.549911 1.563999 0.000000 15 C 5.837059 3.921432 2.559828 1.535486 0.000000 16 C 5.440855 2.967383 2.521409 1.506384 2.487596 17 C 7.217642 4.773395 4.810863 3.917142 4.684919 18 C 6.661510 4.353959 4.257713 3.669281 4.360468 19 C 10.318091 8.893435 8.893372 8.911171 9.277912 20 C 7.362447 5.317667 5.263314 4.931991 5.495740 21 C 8.331464 6.337349 6.493724 6.138067 6.787782 22 C 9.200958 7.409562 7.556353 7.334692 7.902983 23 C 9.203190 7.604147 7.591239 7.529408 7.943152 24 C 8.334794 6.780084 6.573057 6.590082 6.879381 25 C 7.371536 5.594253 5.324950 5.230499 5.568367 26 C 3.217756 2.512150 1.526222 2.538040 3.004369 27 C 3.596441 3.566519 2.532741 3.629387 3.683213 28 C 4.231148 4.701398 3.806290 4.779452 4.687025 29 C 4.541338 5.062999 4.350545 5.133888 5.128781 30 C 4.241795 4.382735 3.848986 4.427806 4.661904 31 C 3.585088 3.107801 2.563067 3.125050 3.627279 32 H 3.130872 4.459240 5.201467 6.632939 7.612549 33 H 1.080515 2.856853 3.532138 4.814540 5.835170 34 H 4.351473 2.648789 1.924643 2.495958 3.085108 35 H 4.879913 2.752049 2.166740 1.092269 2.154947 36 H 8.142245 5.731521 5.869893 4.953886 5.684893 37 H 8.570679 6.485493 6.781875 6.303510 7.067804 38 H 10.029260 8.261996 8.512827 8.264399 8.883799 39 H 8.587170 7.243849 6.918289 7.065666 7.216576 40 H 6.837685 5.128077 4.621447 4.608471 4.789194 41 H 3.895064 3.805288 2.724303 3.871275 3.833721 42 H 5.364967 6.107475 5.433378 6.185753 6.097069 43 H 4.901140 5.065837 4.698202 5.102197 5.375185 44 H 2.739458 1.090525 2.189890 2.811048 4.229411 45 H 3.310253 1.090397 2.180602 2.759721 4.196316 46 H 6.013991 4.218066 2.779557 2.168798 1.091946 47 H 6.795738 4.716546 3.511107 2.172218 1.092441 48 H 5.800288 4.242875 2.824216 2.173785 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365962 0.000000 19 C 7.735587 6.614198 5.702979 0.000000 20 C 3.596482 2.537588 1.474752 4.228314 0.000000 21 C 4.717080 3.035113 2.503617 3.719899 1.400048 22 C 5.973009 4.411853 3.775560 2.453674 2.420810 23 C 6.316788 5.203118 4.267287 1.435700 2.792614 24 C 5.538083 4.939002 3.764649 2.454370 2.420719 25 C 4.155350 3.756380 2.486703 3.720910 1.399618 26 C 3.866606 6.243162 5.750361 10.265590 6.752705 27 C 4.883017 7.242768 6.558772 10.508377 7.369650 28 C 6.138802 8.536364 7.912789 11.845057 8.751328 29 C 6.585608 8.990818 8.553176 12.888434 9.542914 30 C 5.873510 8.211972 7.955602 12.700158 9.081660 31 C 4.526811 6.845984 6.598003 11.456133 7.748370 32 H 6.799644 7.999891 7.096271 8.866460 7.171555 33 H 5.699183 7.612363 7.191521 11.226158 8.044362 34 H 2.462896 4.205585 3.185706 7.077237 3.780438 35 H 2.119923 4.266236 4.328774 9.791507 5.699083 36 H 3.490188 1.079737 2.208318 6.610864 2.939434 37 H 4.822907 2.753830 2.728975 4.585131 2.160759 38 H 6.860110 5.077921 4.649085 2.674429 3.403840 39 H 6.179644 5.875492 4.633399 2.675656 3.403792 40 H 3.777280 4.022329 2.685849 4.594619 2.150441 41 H 4.905382 7.146763 6.288537 9.751876 6.912496 42 H 7.650973 10.058723 9.631161 13.907533 10.615001 43 H 6.516482 8.769545 8.653844 13.590481 9.854898 44 H 3.359466 5.097882 4.953245 9.791496 6.061269 45 H 2.575757 3.926622 3.505856 8.032536 4.421629 46 H 2.771999 4.808307 4.204392 8.591997 5.104587 47 H 2.697881 4.501965 4.416673 9.466649 5.610890 48 H 3.440265 5.717017 5.413292 10.251252 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386168 0.000000 26 C 8.008362 9.045990 9.003612 7.910652 6.707510 27 C 8.683850 9.587451 9.346247 8.140973 7.064489 28 C 10.067069 10.970978 10.707353 9.482135 8.429812 29 C 10.820944 11.824520 11.687966 10.518382 9.384641 30 C 10.294394 11.398300 11.424181 10.348675 9.125621 31 C 8.937415 10.065562 10.151224 9.126077 7.870831 32 H 7.926403 8.358557 8.084692 7.338391 6.851680 33 H 9.043205 9.999668 10.059161 9.171740 8.125517 34 H 5.098508 5.984115 5.823896 4.714544 3.533832 35 H 6.793262 8.061606 8.386632 7.535251 6.162743 36 H 2.942363 4.261482 5.271864 5.280228 4.280298 37 H 1.084486 2.133641 3.385884 3.872653 3.401376 38 H 2.147264 1.083897 2.156818 3.407377 3.872603 39 H 3.872391 3.407505 2.156282 1.083985 2.147817 40 H 3.395017 3.872290 3.391185 2.142870 1.083571 41 H 8.245463 9.034161 8.660975 7.402989 6.428285 42 H 11.899068 12.891566 12.727154 11.538010 10.426092 43 H 11.020420 12.176487 12.285897 11.256896 10.001155 44 H 6.998470 8.151122 8.472254 7.719752 6.495255 45 H 5.339946 6.428692 6.725890 6.025109 4.851183 46 H 6.463423 7.450213 7.320510 6.160246 4.928952 47 H 6.816547 7.973405 8.115812 7.142587 5.826640 48 H 7.844933 8.947028 8.939321 7.825663 6.543514 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442839 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571971 5.508182 6.292231 7.062082 7.112989 33 H 3.039451 3.519031 3.894035 3.885994 3.446286 34 H 3.197159 3.608518 4.993059 5.876725 5.635443 35 H 2.757156 4.038912 4.997536 5.053987 4.097908 36 H 7.296656 8.317843 9.606331 10.030244 9.206818 37 H 8.305344 9.121381 10.489971 11.129263 10.478428 38 H 10.017169 10.603354 11.987663 12.810976 12.339042 39 H 8.138911 8.185070 9.473559 10.602785 10.574540 40 H 5.903090 6.145413 7.489193 8.493124 8.325157 41 H 2.145679 1.081631 2.146286 3.402937 3.867574 42 H 3.907720 3.404378 2.147169 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748603 3.987471 4.922257 4.980831 4.053185 45 H 3.461188 4.469654 5.690326 6.120462 5.429151 46 H 3.332305 3.678807 4.772519 5.478569 5.250823 47 H 4.011280 4.743910 5.668832 5.992894 5.429098 48 H 2.669406 3.206003 3.958348 4.274005 3.879737 31 32 33 34 35 31 C 0.000000 32 H 6.416076 0.000000 33 H 2.987660 4.161772 0.000000 34 H 4.435532 4.999069 4.917496 0.000000 35 H 2.822267 7.126007 4.727877 3.497594 0.000000 36 H 7.843308 8.811893 8.542835 5.245350 5.211418 37 H 9.099584 8.383323 9.217174 5.628633 6.805495 38 H 10.991824 9.103653 10.832809 7.004668 8.928703 39 H 9.428057 7.388118 9.449353 5.000159 8.073220 40 H 7.128138 6.501768 7.550452 2.759014 5.623698 41 H 3.366857 5.163954 4.095517 3.167658 4.521621 42 H 3.386797 7.822893 4.648130 6.929936 6.061537 43 H 2.135387 7.906606 3.970829 6.557122 4.570437 44 H 2.817162 5.159668 2.705669 3.630508 2.567499 45 H 4.112124 4.598773 3.800784 2.535812 3.068468 46 H 4.260264 7.381406 6.168688 2.655969 3.061225 47 H 4.435379 8.581587 6.759703 3.899531 2.514252 48 H 3.079905 7.835954 5.637725 3.749936 2.474142 36 37 38 39 40 36 H 0.000000 37 H 2.336722 0.000000 38 H 4.727136 2.458310 0.000000 39 H 6.290713 4.956590 4.301984 0.000000 40 H 4.746253 4.297255 4.956165 2.472960 0.000000 41 H 8.222491 8.794583 10.072361 7.344549 5.464510 42 H 11.094234 12.212358 13.882473 11.581796 9.514937 43 H 9.715169 11.120584 13.085359 11.535304 9.242394 44 H 5.988223 7.000892 8.947545 8.244616 6.076778 45 H 4.832406 5.443971 7.240875 6.600430 4.560075 46 H 5.819324 6.901137 8.477562 6.381354 4.040926 47 H 5.394066 7.007718 8.907869 7.553413 5.155214 48 H 6.714878 8.126438 9.937843 8.087032 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469887 5.977610 4.533261 0.000000 45 H 4.538862 7.175540 6.084908 1.772509 0.000000 46 H 3.518099 6.438933 6.085550 4.762004 4.407705 47 H 4.912435 6.912922 6.010006 4.911731 4.850894 48 H 3.563386 5.175704 4.578537 4.426055 4.754451 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5405059791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4980524205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000093 -0.000005 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2864 878. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000722 0.000001226 0.000000649 2 9 0.000000929 0.000001389 0.000000960 3 9 -0.000001030 -0.000000050 -0.000000591 4 8 -0.000000383 -0.000000533 -0.000000338 5 7 0.000001725 -0.000000050 -0.000000196 6 7 0.000000761 -0.000001047 -0.000000444 7 7 0.000001662 -0.000001051 -0.000000494 8 7 -0.000000548 0.000000089 -0.000001094 9 7 -0.000000890 -0.000002496 -0.000002257 10 6 0.000001482 -0.000001170 0.000000364 11 6 0.000000153 -0.000000447 0.000001009 12 6 0.000000704 0.000000856 0.000000756 13 6 -0.000000326 0.000000540 0.000000517 14 6 0.000000387 0.000000873 0.000000649 15 6 -0.000002062 0.000000906 -0.000000287 16 6 -0.000000303 0.000001366 0.000000809 17 6 -0.000000712 0.000000939 0.000000818 18 6 0.000000030 0.000000148 0.000000551 19 6 0.000000160 -0.000002933 -0.000001295 20 6 -0.000000120 -0.000000676 -0.000000146 21 6 0.000000331 -0.000000556 0.000000245 22 6 0.000000259 -0.000001300 -0.000001060 23 6 0.000000106 -0.000001244 -0.000000813 24 6 -0.000000726 -0.000001258 -0.000001130 25 6 -0.000000066 -0.000001682 -0.000000687 26 6 -0.000000307 0.000000841 -0.000000479 27 6 -0.000000711 0.000000110 -0.000000043 28 6 -0.000000767 0.000000410 0.000000433 29 6 -0.000000525 0.000001200 0.000000226 30 6 -0.000000080 0.000001138 0.000001175 31 6 -0.000000156 0.000001134 0.000001170 32 1 0.000001843 -0.000001882 -0.000000371 33 1 0.000001886 0.000000044 0.000000821 34 1 -0.000000414 -0.000000151 -0.000000068 35 1 0.000000146 0.000001700 0.000000786 36 1 0.000000261 0.000000605 0.000000711 37 1 0.000000437 -0.000000376 -0.000000002 38 1 0.000000418 -0.000001520 -0.000000651 39 1 -0.000000743 -0.000001852 -0.000001537 40 1 -0.000000650 -0.000000766 -0.000001122 41 1 -0.000000825 0.000000079 -0.000000416 42 1 -0.000000549 0.000001299 0.000000316 43 1 -0.000000046 0.000001929 0.000001031 44 1 0.000001416 0.000000743 0.000000966 45 1 0.000000822 0.000000093 0.000000311 46 1 -0.000001180 0.000000749 -0.000000079 47 1 -0.000001282 0.000001477 0.000000219 48 1 -0.000001238 0.000001158 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002933 RMS 0.000000953 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 0.000000929 RMS 0.000000225 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= -1.47D-10 DEPred=-1.24D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00256 0.00384 0.00469 0.00482 Eigenvalues --- 0.00569 0.00899 0.01077 0.01395 0.01479 Eigenvalues --- 0.01593 0.01667 0.01806 0.01902 0.01967 Eigenvalues --- 0.02015 0.02089 0.02112 0.02172 0.02203 Eigenvalues --- 0.02214 0.02255 0.02267 0.02352 0.02460 Eigenvalues --- 0.02523 0.02606 0.02688 0.02810 0.02983 Eigenvalues --- 0.03272 0.03506 0.03919 0.04194 0.04466 Eigenvalues --- 0.04842 0.04866 0.05300 0.05470 0.05552 Eigenvalues --- 0.05727 0.06005 0.06659 0.06969 0.07122 Eigenvalues --- 0.07431 0.08121 0.08370 0.08615 0.10881 Eigenvalues --- 0.12020 0.13310 0.13888 0.14135 0.14492 Eigenvalues --- 0.14585 0.14896 0.14962 0.15159 0.15613 Eigenvalues --- 0.15747 0.15791 0.15956 0.16214 0.16466 Eigenvalues --- 0.17440 0.18503 0.18885 0.19437 0.20107 Eigenvalues --- 0.20330 0.21093 0.21387 0.21446 0.21979 Eigenvalues --- 0.22375 0.22738 0.23182 0.23731 0.23950 Eigenvalues --- 0.24554 0.24967 0.25526 0.26432 0.27413 Eigenvalues --- 0.28012 0.28858 0.29173 0.29673 0.30191 Eigenvalues --- 0.31264 0.31752 0.33174 0.33389 0.33795 Eigenvalues --- 0.34089 0.34438 0.34583 0.35104 0.35309 Eigenvalues --- 0.35390 0.35442 0.35529 0.35703 0.35729 Eigenvalues --- 0.35816 0.36134 0.36357 0.36655 0.36873 Eigenvalues --- 0.37647 0.37759 0.37941 0.39148 0.39944 Eigenvalues --- 0.41141 0.42159 0.43694 0.44116 0.44683 Eigenvalues --- 0.45111 0.46011 0.46717 0.47464 0.47869 Eigenvalues --- 0.48634 0.49530 0.49971 0.50119 0.51218 Eigenvalues --- 0.52107 0.52787 0.53641 0.55008 0.58788 Eigenvalues --- 0.59298 0.65583 1.29206 Eigenvalue 1 is 4.97D-05 Eigenvector: D6 D5 D7 D17 D19 1 -0.34659 -0.32567 -0.24872 -0.23089 -0.20598 D18 D43 D93 D40 D44 1 -0.20539 0.16402 -0.16371 0.16247 0.14459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-2.91666252D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.04986 0.05174 0.00725 1.00545 -0.01459 Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 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 0.000014 0.000004 NO Predicted change in Energy=-6.001543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926229 6.673686 2 9 0 -2.014839 10.809360 2.836360 3 9 0 2.403555 9.481244 -0.007313 4 8 0 1.073329 8.394743 4.462044 5 7 0 1.118724 11.163833 5.087798 6 7 0 2.143235 10.900674 5.930136 7 7 0 2.713888 12.533225 4.472630 8 7 0 -0.509833 7.358278 6.485079 9 7 0 3.787387 4.284613 11.983384 10 6 0 3.070918 11.746361 5.522151 11 6 0 1.479627 12.132303 4.227396 12 6 0 -0.105596 10.394858 5.142205 13 6 0 -0.065291 9.168647 4.189080 14 6 0 -1.364269 8.316382 4.369065 15 6 0 -1.369599 7.100449 3.431409 16 6 0 -1.497265 7.857333 5.797623 17 6 0 -2.208354 7.236625 8.038624 18 6 0 -0.889749 7.008706 7.764420 19 6 0 2.997199 4.747604 11.271986 20 6 0 0.110850 6.432129 8.681621 21 6 0 -0.107463 6.402915 10.064235 22 6 0 0.833241 5.848481 10.917202 23 6 0 2.017873 5.319977 10.391903 24 6 0 2.251824 5.352193 9.013044 25 6 0 1.301834 5.905433 8.168708 26 6 0 0.057832 9.654022 2.747342 27 6 0 1.183264 9.331020 1.991460 28 6 0 1.306136 9.807529 0.696393 29 6 0 0.343029 10.607147 0.103590 30 6 0 -0.785394 10.935819 0.846440 31 6 0 -0.906453 10.458286 2.140036 32 1 0 4.037445 11.801981 6.002449 33 1 0 0.820417 12.508992 3.458591 34 1 0 0.916341 7.957458 5.317647 35 1 0 -2.220431 8.952041 4.132475 36 1 0 -2.756603 7.023046 8.943964 37 1 0 -1.010494 6.831449 10.484954 38 1 0 0.658975 5.831226 11.986859 39 1 0 3.171020 4.943538 8.609182 40 1 0 1.477117 5.927141 7.099629 41 1 0 1.959034 8.713502 2.423637 42 1 0 0.474320 10.962681 -0.911103 43 1 0 -1.570796 11.558101 0.434476 44 1 0 -0.944907 11.045769 4.894993 45 1 0 -0.214870 10.059242 6.173896 46 1 0 -0.487689 6.482560 3.612505 47 1 0 -2.263814 6.495542 3.598418 48 1 0 -1.361980 7.422320 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898217 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651718 4.243819 4.788020 0.000000 5 N 5.467714 3.874769 5.517432 2.839276 0.000000 6 N 5.980947 5.183567 6.110306 3.095106 1.352187 7 N 7.656841 5.292442 5.429620 4.451806 2.190482 8 N 2.553376 5.242915 7.426032 2.770078 4.368849 9 N 9.349627 12.645402 13.141414 8.990541 10.099235 10 C 7.258063 5.827210 6.012578 4.043208 2.083042 11 C 6.608451 3.987035 5.080799 3.766894 1.344796 12 C 4.095290 3.022241 5.800694 2.419285 1.446804 13 C 4.035221 2.884878 4.878794 1.403529 2.488042 14 C 2.848384 2.997893 5.891187 2.440629 3.845752 15 C 3.718433 3.811356 5.632910 2.950475 5.044449 16 C 1.733992 4.213244 7.179886 2.946275 4.275534 17 C 1.718385 6.313908 9.541756 4.990251 5.932941 18 C 2.539956 6.324284 8.795404 4.084172 5.335105 19 C 8.192653 11.533655 12.246728 7.961043 9.107187 20 C 3.986522 7.605641 9.489529 4.752162 6.026641 21 C 4.705036 8.677385 10.826698 6.061864 6.995342 22 C 6.079277 9.900600 11.619289 6.943353 7.894075 23 C 6.761464 10.172626 11.207524 6.746079 7.943089 24 C 6.292604 9.280976 9.921639 5.599782 7.103988 25 C 4.975587 7.967606 8.991525 4.470820 6.097238 26 C 5.263407 2.374593 3.622209 2.357376 2.980395 27 C 6.428859 3.623148 2.346651 2.644331 3.598705 28 C 7.598819 4.075782 1.343872 4.028684 4.599905 29 C 7.840695 3.615033 2.350686 4.942084 5.074834 30 C 6.919821 2.342500 3.607503 4.794216 4.654758 31 C 5.595995 1.355226 4.064711 3.683676 3.645331 32 H 8.055206 6.902141 6.646251 4.771593 3.124540 33 H 6.773016 3.363717 4.866834 4.242396 2.133718 34 H 4.137104 4.783507 5.734887 0.973612 3.220968 35 H 2.847015 2.274162 6.228896 3.356792 4.117599 36 H 2.454659 7.224210 10.620514 6.052894 6.858155 37 H 4.432947 8.679486 11.347458 6.562138 7.241023 38 H 6.778577 10.754661 12.658054 7.960285 8.731845 39 H 7.115229 9.727614 9.768508 5.788771 7.436675 40 H 4.914425 7.362423 7.999909 3.634413 5.621286 41 H 6.572391 4.511610 2.587768 2.245258 3.715912 42 H 8.874967 4.501432 2.594888 5.985301 6.036765 43 H 7.357874 2.554767 4.505993 5.763639 5.389097 44 H 4.133549 2.332083 6.139425 3.359860 2.075978 45 H 3.537297 3.865450 6.737772 2.713015 2.044066 46 H 4.210346 4.653577 5.518557 2.610543 5.164433 47 H 3.469080 4.387681 6.610601 3.935650 5.954222 48 H 4.613162 3.478448 4.914700 3.343567 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460415 6.420467 0.000000 9 N 9.116870 11.207293 7.625278 0.000000 10 C 1.319937 1.359456 5.744935 9.896390 0.000000 11 C 2.203772 1.320711 5.643262 11.272416 2.087475 12 C 2.435965 3.601449 3.344777 9.964544 3.472919 13 C 3.302844 4.373170 2.957476 9.972367 4.272879 14 C 4.627968 5.867184 2.474983 10.038554 5.724093 15 C 5.746768 6.875613 3.182856 10.375920 6.758246 16 C 4.746864 6.430659 1.302564 8.885691 6.005724 17 C 6.066903 8.062180 2.305055 7.760439 7.385193 18 C 5.264124 7.371729 1.379584 6.862648 6.569629 19 C 8.192978 10.340571 6.483006 1.159674 9.058070 20 C 5.627535 7.855875 2.463289 5.387986 6.854583 21 C 6.510473 8.763947 3.726255 4.831169 7.699678 22 C 7.218834 9.473919 4.871042 3.508476 8.300528 23 C 7.146137 9.356986 5.080083 2.595374 8.131531 24 C 6.348367 8.508589 4.247556 3.510071 7.330936 25 C 5.538194 7.718971 2.868362 4.832885 6.652094 26 C 4.004150 4.280310 4.423048 11.315679 4.599580 27 C 4.347243 4.330488 5.191425 11.492877 4.675777 28 C 5.411817 4.865300 6.542588 12.808410 5.491946 29 C 6.105370 5.330972 7.211514 13.891276 6.172520 30 C 5.867032 5.286391 6.683485 13.754286 6.114769 31 C 4.884789 4.780506 5.352266 12.531475 5.377483 32 H 2.098955 2.151015 6.376297 9.609628 1.080718 33 H 3.231882 2.148044 6.120379 12.211282 3.147164 34 H 3.246988 4.988273 1.938011 8.134171 4.363463 35 H 5.105912 6.106397 3.316771 10.932316 6.143110 36 H 6.937403 8.959976 3.347607 7.717570 8.244908 37 H 6.873934 9.084565 4.065368 5.634831 8.089728 38 H 8.036556 10.276337 5.828172 3.489840 9.088385 39 H 6.612193 8.655829 4.887889 3.492754 7.471156 40 H 5.152422 7.216028 2.524637 5.646796 6.236342 41 H 4.136809 4.399825 4.942393 10.693301 4.476082 42 H 7.042135 6.038779 8.286361 14.894321 6.981636 43 H 6.665472 5.967920 7.441368 14.662572 6.889514 44 H 3.260245 3.972115 4.039215 10.879022 4.124441 45 H 2.515569 4.194344 2.734784 9.116718 3.750673 46 H 5.640292 6.899308 3.003173 9.652919 6.634608 47 H 6.653133 7.873714 3.486197 10.574161 7.728597 48 H 6.077390 6.861573 4.185590 11.333104 6.940678 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761204 2.549914 1.563999 0.000000 15 C 5.837057 3.921435 2.559829 1.535487 0.000000 16 C 5.440852 2.967380 2.521409 1.506384 2.487598 17 C 7.217640 4.773392 4.810865 3.917144 4.684921 18 C 6.661511 4.353956 4.257715 3.669281 4.360466 19 C 10.318094 8.893426 8.893370 8.911167 9.277901 20 C 7.362449 5.317662 5.263315 4.931989 5.495735 21 C 8.331473 6.337349 6.493728 6.138068 6.787777 22 C 9.200965 7.409558 7.556355 7.334691 7.902976 23 C 9.203188 7.604135 7.591236 7.529403 7.943144 24 C 8.334784 6.780066 6.573050 6.590075 6.879372 25 C 7.371531 5.594239 5.324945 5.230494 5.568359 26 C 3.217753 2.512153 1.526222 2.538037 3.004370 27 C 3.596446 3.566525 2.532743 3.629382 3.683206 28 C 4.231153 4.701402 3.806290 4.779445 4.687019 29 C 4.541336 5.063001 4.350545 5.133883 5.128782 30 C 4.241787 4.382734 3.848984 4.427802 4.661911 31 C 3.585078 3.107798 2.563065 3.125046 3.627287 32 H 3.130872 4.459238 5.201461 6.632937 7.612540 33 H 1.080514 2.856854 3.532137 4.814539 5.835172 34 H 4.351468 2.648783 1.924642 2.495960 3.085106 35 H 4.879908 2.752054 2.166737 1.092269 2.154949 36 H 8.142245 5.731520 5.869896 4.953888 5.684895 37 H 8.570694 6.485499 6.781883 6.303513 7.067801 38 H 10.029273 8.261997 8.512832 8.264400 8.883792 39 H 8.587153 7.243827 6.918277 7.065657 7.216566 40 H 6.837673 5.128058 4.621437 4.608462 4.789184 41 H 3.895072 3.805295 2.724306 3.871271 3.833711 42 H 5.364963 6.107476 5.433379 6.185748 6.097071 43 H 4.901125 5.065832 4.698200 5.102194 5.375197 44 H 2.739454 1.090524 2.189891 2.811052 4.229419 45 H 3.310252 1.090397 2.180602 2.759726 4.196318 46 H 6.013985 4.218062 2.779554 2.168796 1.091947 47 H 6.795737 4.716550 3.511107 2.172220 1.092441 48 H 5.800287 4.242882 2.824218 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474753 4.228313 0.000000 21 C 4.717081 3.035114 2.503618 3.719899 1.400049 22 C 5.973009 4.411854 3.775560 2.453674 2.420810 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538080 4.939005 3.764649 2.454370 2.420718 25 C 4.155347 3.756383 2.486704 3.720909 1.399619 26 C 3.866604 6.243162 5.750363 10.265591 6.752708 27 C 4.883018 7.242772 6.558779 10.508388 7.369660 28 C 6.138800 8.536366 7.912795 11.845071 8.751337 29 C 6.585604 8.990815 8.553177 12.888442 9.542919 30 C 5.873504 8.211964 7.955598 12.700158 9.081659 31 C 4.526804 6.845976 6.597998 11.456129 7.748365 32 H 6.799648 7.999906 7.096285 8.866475 7.171570 33 H 5.699179 7.612359 7.191521 11.226159 8.044363 34 H 2.462904 4.205596 3.185716 7.077237 3.780445 35 H 2.119923 4.266239 4.328775 9.791505 5.699083 36 H 3.490190 1.079737 2.208319 6.610867 2.939437 37 H 4.822909 2.753828 2.728975 4.585131 2.160759 38 H 6.860111 5.077921 4.649085 2.674429 3.403840 39 H 6.179640 5.875496 4.633399 2.675655 3.403791 40 H 3.777275 4.022333 2.685849 4.594619 2.150441 41 H 4.905386 7.146773 6.288550 9.751893 6.912511 42 H 7.650970 10.058720 9.631163 13.907543 10.615006 43 H 6.516474 8.769533 8.653837 13.590477 9.854893 44 H 3.359459 5.097871 4.953234 9.791482 6.061258 45 H 2.575756 3.926621 3.505852 8.032522 4.421620 46 H 2.772000 4.808308 4.204388 8.591982 5.104578 47 H 2.697884 4.501967 4.416669 9.466635 5.610882 48 H 3.440268 5.717020 5.413291 10.251241 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008367 9.045994 9.003612 7.910648 6.707508 27 C 8.683862 9.587464 9.346255 8.140978 7.064495 28 C 10.067081 10.970990 10.707363 9.482143 8.429820 29 C 10.820950 11.824526 11.687971 10.518385 9.384645 30 C 10.294394 11.398299 11.424178 10.348671 9.125618 31 C 8.937412 10.065559 10.151217 9.126069 7.870825 32 H 7.926430 8.358582 8.084700 7.338385 6.851680 33 H 9.043211 9.999672 10.059158 9.171730 8.125512 34 H 5.098517 5.984121 5.823895 4.714539 3.533831 35 H 6.793265 8.061608 8.386630 7.535246 6.162739 36 H 2.942365 4.261485 5.271868 5.280234 4.280303 37 H 1.084486 2.133641 3.385885 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872391 3.407505 2.156281 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142871 1.083571 41 H 8.245481 9.034180 8.660990 7.403000 6.428297 42 H 11.899075 12.891574 12.727161 11.538015 10.426097 43 H 11.020415 12.176482 12.285891 11.256889 10.001150 44 H 6.998462 8.151112 8.472237 7.719731 6.495237 45 H 5.339944 6.428686 6.725873 6.025086 4.851164 46 H 6.463415 7.450202 7.320497 6.160234 4.928940 47 H 6.816540 7.973395 8.115802 7.142577 5.826631 48 H 7.844930 8.947021 8.939312 7.825652 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442839 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384227 32 H 5.571962 5.508178 6.292226 7.062073 7.112976 33 H 3.039451 3.519039 3.894042 3.885994 3.446279 34 H 3.197160 3.608523 4.993064 5.876728 5.635444 35 H 2.757146 4.038899 4.997519 5.053971 4.097893 36 H 7.296656 8.317848 9.606332 10.030240 9.206809 37 H 8.305352 9.121396 10.489984 11.129270 10.478429 38 H 10.017176 10.603369 11.987678 12.810985 12.339043 39 H 8.138904 8.185072 9.473565 10.602787 10.574535 40 H 5.903085 6.145415 7.489197 8.493125 8.325153 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162536 43 H 3.409882 3.868971 3.377845 2.162528 1.083423 44 H 2.748608 3.987477 4.922263 4.980835 4.053185 45 H 3.461190 4.469659 5.690330 6.120463 5.429149 46 H 3.332307 3.678803 4.772519 5.478576 5.250834 47 H 4.011280 4.743901 5.668823 5.992892 5.429104 48 H 2.669408 3.205990 3.958336 4.274006 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987652 4.161771 0.000000 34 H 4.435530 4.999060 4.917494 0.000000 35 H 2.822255 7.126006 4.727872 3.497595 0.000000 36 H 7.843300 8.811913 8.542832 5.245361 5.211422 37 H 9.099584 8.383361 9.217185 5.628646 6.805501 38 H 10.991823 9.103688 10.832819 7.004676 8.928707 39 H 9.428047 7.388098 9.449339 5.000149 8.073212 40 H 7.128130 6.501756 7.550441 2.759006 5.623690 41 H 3.366856 5.163951 4.095525 3.167666 4.521610 42 H 3.386798 7.822882 4.648127 6.929940 6.061521 43 H 2.135388 7.906590 3.970815 6.557121 4.570424 44 H 2.817162 5.159665 2.705668 3.630502 2.567506 45 H 4.112122 4.598773 3.800786 2.535803 3.068479 46 H 4.260272 7.381389 6.168687 2.655961 3.061226 47 H 4.435386 8.581580 6.759705 3.899530 2.514257 48 H 3.079920 7.835941 5.637730 3.749932 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336719 0.000000 38 H 4.727136 2.458311 0.000000 39 H 6.290719 4.956590 4.301983 0.000000 40 H 4.746258 4.297256 4.956165 2.472960 0.000000 41 H 8.222502 8.794604 10.072382 7.344556 5.464517 42 H 11.094229 12.212365 13.882484 11.581800 9.514940 43 H 9.715155 11.120580 13.085356 11.535297 9.242389 44 H 5.988214 7.000890 8.947540 8.244591 6.076757 45 H 4.832408 5.443977 7.240875 6.600401 4.560050 46 H 5.819325 6.901130 8.477551 6.381341 4.040914 47 H 5.394067 7.007711 8.907859 7.553403 5.155203 48 H 6.714880 8.126437 9.937837 8.087019 5.700768 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977613 4.533259 0.000000 45 H 4.538868 7.175541 6.084904 1.772507 0.000000 46 H 3.518090 6.438942 6.085565 4.762005 4.407698 47 H 4.912423 6.912922 6.010017 4.911740 4.850898 48 H 3.563367 5.175707 4.578557 4.426070 4.754457 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321917 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5409463176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4984927405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000031 -0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3635 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3102 1623. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000043 0.000001293 0.000000524 2 9 0.000000427 0.000001457 0.000001106 3 9 -0.000001053 0.000000019 -0.000000300 4 8 -0.000000195 -0.000000062 0.000000009 5 7 0.000001305 -0.000000334 -0.000000174 6 7 0.000001080 -0.000000794 0.000000388 7 7 0.000001008 -0.000001155 -0.000000212 8 7 -0.000000100 0.000000008 0.000000355 9 7 -0.000000109 -0.000002798 -0.000001665 10 6 0.000001801 -0.000001270 -0.000000142 11 6 0.000001895 0.000000119 0.000000714 12 6 0.000000623 0.000000259 0.000000208 13 6 -0.000000310 -0.000000337 0.000000184 14 6 -0.000000044 0.000001402 0.000000660 15 6 -0.000001119 0.000001124 0.000000304 16 6 -0.000000540 0.000001052 -0.000000056 17 6 0.000000565 0.000000696 0.000000311 18 6 0.000000005 -0.000000070 0.000000227 19 6 -0.000000410 -0.000002304 -0.000001746 20 6 -0.000000477 -0.000000426 -0.000000167 21 6 0.000000370 -0.000000702 -0.000000327 22 6 0.000000345 -0.000001197 -0.000000811 23 6 -0.000000287 -0.000001871 -0.000000821 24 6 -0.000000478 -0.000001783 -0.000001188 25 6 -0.000000333 -0.000000898 -0.000000822 26 6 -0.000000799 0.000001065 0.000000348 27 6 -0.000000578 0.000000238 0.000000171 28 6 -0.000000561 0.000000523 -0.000000384 29 6 -0.000000657 0.000001236 0.000000474 30 6 -0.000000148 0.000001331 0.000001238 31 6 0.000000295 0.000001345 0.000000391 32 1 0.000001885 -0.000001839 -0.000000300 33 1 0.000001317 0.000000053 0.000000686 34 1 -0.000000364 -0.000000279 -0.000000368 35 1 -0.000000314 0.000001535 0.000000796 36 1 0.000000260 0.000000867 0.000000713 37 1 0.000000524 -0.000000268 0.000000065 38 1 0.000000498 -0.000001360 -0.000000571 39 1 -0.000000772 -0.000001993 -0.000001582 40 1 -0.000000673 -0.000000866 -0.000000879 41 1 -0.000000643 -0.000000279 -0.000000378 42 1 -0.000000595 0.000001121 0.000000387 43 1 0.000000124 0.000001679 0.000001086 44 1 0.000000859 0.000000860 0.000000745 45 1 0.000000945 0.000000013 0.000000515 46 1 -0.000001635 0.000000797 -0.000000194 47 1 -0.000001506 0.000001449 0.000000273 48 1 -0.000001389 0.000001344 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002798 RMS 0.000000916 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 0.000000496 RMS 0.000000143 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= -4.37D-11 DEPred=-6.00D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00001 0.00014 0.00079 0.00231 Eigenvalues --- 0.00315 0.00399 0.00453 0.00767 0.00831 Eigenvalues --- 0.00961 0.01188 0.01288 0.01502 0.01684 Eigenvalues --- 0.01736 0.01846 0.01947 0.01993 0.02013 Eigenvalues --- 0.02058 0.02097 0.02151 0.02210 0.02216 Eigenvalues --- 0.02314 0.02318 0.02369 0.02508 0.02736 Eigenvalues --- 0.02776 0.02877 0.03414 0.03484 0.03751 Eigenvalues --- 0.04425 0.04595 0.04784 0.04939 0.05112 Eigenvalues --- 0.05425 0.05489 0.05689 0.05972 0.06087 Eigenvalues --- 0.06697 0.07145 0.07780 0.08387 0.09465 Eigenvalues --- 0.10609 0.11566 0.12331 0.13239 0.13425 Eigenvalues --- 0.14021 0.14158 0.14626 0.14822 0.15046 Eigenvalues --- 0.15403 0.15656 0.15734 0.15859 0.15953 Eigenvalues --- 0.16144 0.16335 0.17417 0.18369 0.18757 Eigenvalues --- 0.19640 0.19987 0.20739 0.21194 0.21489 Eigenvalues --- 0.21812 0.22217 0.22283 0.22639 0.23321 Eigenvalues --- 0.23461 0.24225 0.24422 0.24934 0.25913 Eigenvalues --- 0.26920 0.27229 0.27882 0.28540 0.29223 Eigenvalues --- 0.29875 0.30546 0.31277 0.31903 0.32698 Eigenvalues --- 0.33086 0.33261 0.34185 0.34325 0.34608 Eigenvalues --- 0.34754 0.35209 0.35356 0.35504 0.35585 Eigenvalues --- 0.35630 0.35685 0.35866 0.36152 0.36313 Eigenvalues --- 0.36631 0.37120 0.37687 0.38455 0.39364 Eigenvalues --- 0.39883 0.40498 0.40947 0.42720 0.43272 Eigenvalues --- 0.44106 0.44666 0.45966 0.46695 0.46985 Eigenvalues --- 0.47453 0.48317 0.48959 0.49920 0.50549 Eigenvalues --- 0.51111 0.52162 0.52672 0.54764 0.58612 Eigenvalues --- 0.59450 0.65769 1.17755 Eigenvalue 1 is 4.94D-13 Eigenvector: D66 D64 D68 D65 D63 1 -0.27733 -0.27097 -0.23345 -0.20399 -0.19764 D18 D17 D50 D19 D15 1 -0.19711 -0.19014 -0.18733 -0.18196 -0.16703 Eigenvalue 2 is 1.35D-05 Eigenvector: D65 D67 D63 D50 D52 1 -0.25762 -0.24805 -0.24348 0.21010 0.19884 D56 D48 D27 D55 D59 1 -0.17135 0.15976 -0.15698 -0.15640 -0.15169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-1.13947075D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22908 0.13060 -0.05692 0.00313 0.69411 Iteration 1 RMS(Cart)= 0.00020950 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 3.27677 0.00000 0.00000 -0.00002 -0.00002 3.27675 R2 3.24728 0.00000 0.00000 0.00002 0.00002 3.24730 R3 2.56101 0.00000 0.00000 -0.00001 -0.00001 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 -0.00002 -0.00002 2.65227 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00002 -0.00002 2.55525 R8 2.54130 0.00000 0.00000 0.00003 0.00003 2.54133 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 -0.00002 -0.00002 2.56898 R12 2.49578 0.00000 0.00000 0.00002 0.00002 2.49580 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60702 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04225 R17 2.04188 0.00000 0.00000 0.00001 0.00001 2.04189 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93586 R19 2.06079 0.00000 0.00000 -0.00002 -0.00002 2.06078 R20 2.06055 0.00000 0.00000 -0.00002 -0.00002 2.06053 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95554 R22 2.88414 0.00000 0.00000 -0.00003 -0.00003 2.88412 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84664 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 -0.00001 -0.00001 2.06347 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00001 0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00001 0.00001 2.04042 R31 2.78688 0.00000 0.00000 0.00004 0.00004 2.78691 R32 2.71308 0.00000 0.00000 0.00002 0.00002 2.71310 R33 2.64571 0.00000 0.00000 0.00002 0.00002 2.64573 R34 2.64490 0.00000 0.00000 0.00001 0.00001 2.64491 R35 2.61840 0.00000 0.00000 0.00002 0.00002 2.61841 R36 2.04938 0.00000 0.00000 0.00001 0.00001 2.04939 R37 2.64468 0.00000 0.00000 -0.00002 -0.00002 2.64466 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00001 2.64361 R40 2.61948 0.00000 0.00000 -0.00001 -0.00001 2.61947 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 2.63363 0.00000 0.00000 -0.00003 -0.00003 2.63361 R44 2.63582 0.00000 0.00000 -0.00002 -0.00002 2.63579 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61738 0.00000 0.00000 0.00002 0.00002 2.61739 R48 2.62746 0.00000 0.00000 0.00003 0.00003 2.62749 R49 2.04688 0.00000 0.00000 0.00001 0.00002 2.04690 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00001 0.00001 2.04738 A1 1.56298 0.00000 0.00000 0.00001 0.00001 1.56299 A2 1.86268 0.00000 0.00000 0.00003 0.00003 1.86271 A3 1.91281 0.00000 0.00000 -0.00002 -0.00002 1.91278 A4 2.11098 0.00000 0.00000 0.00004 0.00004 2.11102 A5 2.25742 0.00000 0.00000 -0.00002 -0.00002 2.25739 A6 1.78776 0.00000 0.00000 0.00001 0.00001 1.78777 A7 1.78552 0.00000 0.00000 -0.00003 -0.00003 1.78550 A8 1.95815 0.00000 0.00000 0.00002 0.00002 1.95817 A9 2.00963 0.00000 0.00000 0.00002 0.00002 2.00966 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 -0.00002 -0.00002 2.15098 A12 1.92903 0.00000 0.00000 0.00002 0.00002 1.92905 A13 2.14428 0.00000 0.00000 -0.00001 -0.00001 2.14427 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95463 0.00000 0.00000 -0.00001 -0.00001 1.95461 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 -0.00001 -0.00001 1.85872 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89766 0.00000 0.00000 0.00002 0.00002 1.89768 A21 1.91446 0.00000 0.00000 0.00001 0.00001 1.91447 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00003 0.00003 1.90779 A26 1.92731 0.00000 0.00000 -0.00004 -0.00003 1.92728 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 -0.00002 -0.00002 1.92677 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00002 0.00002 1.90273 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00001 0.00001 1.92200 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A36 1.89908 0.00000 0.00000 -0.00001 -0.00001 1.89907 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 -0.00001 -0.00001 1.89120 A39 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A40 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A59 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09479 A62 2.09980 0.00000 0.00000 0.00001 0.00001 2.09982 A63 2.10615 0.00000 0.00000 -0.00001 -0.00001 2.10614 A64 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08480 A65 2.09220 0.00000 0.00000 0.00002 0.00002 2.09223 A66 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A67 2.13993 0.00000 0.00000 -0.00001 -0.00001 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00001 0.00001 2.09315 A70 2.08839 0.00000 0.00000 0.00000 0.00001 2.08840 A71 2.10164 0.00000 0.00000 -0.00002 -0.00002 2.10162 A72 2.06964 0.00000 0.00000 0.00001 0.00001 2.06965 A73 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07588 A74 2.13766 0.00000 0.00000 0.00000 -0.00001 2.13765 A75 2.06252 0.00000 0.00000 -0.00001 -0.00001 2.06251 A76 2.10152 0.00000 0.00000 0.00001 0.00001 2.10153 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 -0.00001 -0.00001 2.08141 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00001 0.00001 2.08301 A81 2.08412 0.00000 0.00000 0.00001 0.00000 2.08412 A82 2.05141 0.00000 0.00000 -0.00002 -0.00001 2.05140 A83 2.14761 0.00000 0.00000 0.00001 0.00001 2.14762 A84 3.14093 0.00000 0.00000 0.00011 0.00010 3.14104 A85 3.14258 0.00000 0.00000 0.00003 0.00003 3.14261 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D2 3.12811 0.00000 0.00000 0.00013 0.00013 3.12824 D3 0.00819 0.00000 0.00000 -0.00001 -0.00001 0.00818 D4 -3.11231 0.00000 0.00000 -0.00003 -0.00004 -3.11234 D5 1.24830 0.00000 0.00001 0.00005 0.00005 1.24835 D6 -0.86634 0.00000 0.00001 0.00004 0.00005 -0.86629 D7 -2.96654 0.00000 0.00000 0.00009 0.00010 -2.96645 D8 0.00556 0.00000 0.00000 0.00006 0.00006 0.00561 D9 3.08552 0.00000 0.00000 -0.00001 -0.00001 3.08551 D10 -0.00684 0.00000 0.00000 -0.00003 -0.00002 -0.00686 D11 3.14110 0.00000 0.00000 -0.00011 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0.00000 0.00000 -0.00023 -0.00023 0.30808 D68 -2.84807 0.00000 0.00000 -0.00012 -0.00011 -2.84818 D69 -0.01462 0.00000 0.00000 -0.00001 -0.00001 -0.01463 D70 3.13813 0.00000 0.00000 0.00005 0.00005 3.13818 D71 3.10378 0.00000 0.00000 0.00002 0.00002 3.10380 D72 -0.02666 0.00000 0.00000 0.00008 0.00008 -0.02658 D73 2.83217 0.00000 -0.00002 0.00005 0.00003 2.83220 D74 -0.30763 0.00000 -0.00002 0.00004 0.00002 -0.30761 D75 -0.32109 0.00000 -0.00002 -0.00001 -0.00003 -0.32112 D76 2.82230 0.00000 -0.00002 -0.00002 -0.00004 2.82226 D77 3.13161 0.00000 0.00000 -0.00004 -0.00004 3.13157 D78 -0.02914 0.00000 0.00000 -0.00003 -0.00003 -0.02917 D79 -0.01177 0.00000 0.00000 -0.00003 -0.00003 -0.01180 D80 3.11067 0.00000 0.00000 -0.00002 -0.00002 3.11065 D81 -3.13523 0.00000 0.00000 0.00005 0.00005 -3.13518 D82 0.00039 0.00000 0.00000 0.00005 0.00005 0.00044 D83 0.00811 0.00000 0.00000 0.00004 0.00004 0.00815 D84 -3.13945 0.00000 0.00000 0.00004 0.00004 -3.13941 D85 0.00727 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13905 0.00000 0.00000 0.00002 0.00002 3.13907 D87 -3.11541 0.00000 0.00000 -0.00002 -0.00002 -3.11543 D88 0.01636 0.00000 0.00000 0.00001 0.00001 0.01637 D89 3.13873 0.00000 0.00000 0.00007 0.00006 3.13880 D90 0.00096 0.00000 0.00000 0.00003 0.00004 0.00100 D91 0.00693 0.00000 0.00000 0.00004 0.00004 0.00697 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 -0.00006 -0.00005 3.14080 D94 0.00208 0.00000 0.00000 -0.00004 -0.00004 0.00205 D95 -0.00456 0.00000 0.00000 -0.00003 -0.00003 -0.00459 D96 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D97 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D98 -3.13564 0.00000 0.00000 -0.00001 -0.00001 -3.13565 D99 3.13872 0.00000 0.00000 -0.00003 -0.00003 3.13869 D100 0.00313 0.00000 0.00000 -0.00003 -0.00003 0.00309 D101 -3.10887 0.00000 0.00000 -0.00002 -0.00001 -3.10888 D102 0.02626 0.00000 0.00000 -0.00002 -0.00002 0.02624 D103 0.00142 0.00000 0.00000 0.00006 0.00006 0.00148 D104 3.13655 0.00000 0.00000 0.00005 0.00005 3.13660 D105 -0.02329 0.00000 -0.00001 0.00005 0.00004 -0.02325 D106 3.10759 0.00000 0.00000 -0.00001 -0.00001 3.10758 D107 -3.13278 0.00000 0.00000 -0.00003 -0.00003 -3.13281 D108 -0.00190 0.00000 0.00000 -0.00009 -0.00009 -0.00199 D109 3.13969 0.00000 0.00000 0.00002 0.00002 3.13971 D110 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D111 0.00461 0.00000 0.00000 0.00003 0.00003 0.00464 D112 -3.13509 0.00000 0.00000 0.00002 0.00002 -3.13507 D113 -3.14070 0.00000 0.00000 -0.00006 -0.00006 -3.14077 D114 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D115 -0.00101 0.00000 0.00000 -0.00005 -0.00005 -0.00106 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00056 0.00000 0.00000 0.00002 0.00002 0.00059 D118 3.14121 0.00000 0.00000 0.00005 0.00006 3.14126 D119 -3.14014 0.00000 0.00000 -0.00003 -0.00003 -3.14017 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 -0.00001 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00005 0.00005 0.00096 D123 -0.00868 0.00000 0.00000 -0.00004 -0.00004 -0.00872 D124 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001079 0.000006 NO RMS Displacement 0.000210 0.000004 NO Predicted change in Energy=-8.402901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992033 7.926446 6.673725 2 9 0 -2.014768 10.809345 2.836349 3 9 0 2.403605 9.481011 -0.007240 4 8 0 1.073355 8.394825 4.462168 5 7 0 1.118557 11.163966 5.087846 6 7 0 2.143123 10.900926 5.930142 7 7 0 2.713629 12.533464 4.472551 8 7 0 -0.509866 7.358207 6.485044 9 7 0 3.787364 4.284042 11.983030 10 6 0 3.070712 11.746702 5.522117 11 6 0 1.479384 12.132425 4.227376 12 6 0 -0.105700 10.394888 5.142256 13 6 0 -0.065271 9.168681 4.189141 14 6 0 -1.364226 8.316356 4.369041 15 6 0 -1.369423 7.100415 3.431406 16 6 0 -1.497276 7.857323 5.797592 17 6 0 -2.208299 7.236904 8.038708 18 6 0 -0.889730 7.008822 7.764445 19 6 0 2.997134 4.747243 11.271815 20 6 0 0.110868 6.432178 8.681634 21 6 0 -0.107351 6.403098 10.064276 22 6 0 0.833337 5.848556 10.917205 23 6 0 2.017820 5.319815 10.391831 24 6 0 2.251691 5.351927 9.012953 25 6 0 1.301741 5.905279 8.168654 26 6 0 0.057894 9.654009 2.747407 27 6 0 1.183301 9.330936 1.991546 28 6 0 1.306213 9.807389 0.696464 29 6 0 0.343148 10.607047 0.103625 30 6 0 -0.785296 10.935753 0.846458 31 6 0 -0.906380 10.458231 2.140057 32 1 0 4.037235 11.802436 6.002396 33 1 0 0.820150 12.508964 3.458509 34 1 0 0.916341 7.957476 5.317734 35 1 0 -2.220405 8.951976 4.132397 36 1 0 -2.756469 7.023481 8.944137 37 1 0 -1.010294 6.831809 10.485013 38 1 0 0.659151 5.831382 11.986879 39 1 0 3.170792 4.943085 8.609065 40 1 0 1.476942 5.926930 7.099561 41 1 0 1.959045 8.713405 2.423739 42 1 0 0.474454 10.962544 -0.911087 43 1 0 -1.570693 11.558023 0.434456 44 1 0 -0.945055 11.045719 4.895019 45 1 0 -0.214939 10.059281 6.173943 46 1 0 -0.487437 6.482637 3.612485 47 1 0 -2.263557 6.495393 3.598451 48 1 0 -1.361879 7.422256 2.387642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898123 0.000000 3 F 8.727248 5.419638 0.000000 4 O 4.651638 4.243783 4.788003 0.000000 5 N 5.467494 3.874626 5.517570 2.839306 0.000000 6 N 5.980825 5.183435 6.110360 3.095140 1.352178 7 N 7.656654 5.292210 5.429743 4.451847 2.190518 8 N 2.553360 5.242906 7.425925 2.770053 4.368951 9 N 9.349655 12.645398 13.141151 8.990425 10.099478 10 C 7.257921 5.827014 6.012668 4.043267 2.083046 11 C 6.608210 3.986803 5.080959 3.766914 1.344811 12 C 4.095060 3.022172 5.800783 2.419285 1.446806 13 C 4.035125 2.884850 4.878781 1.403519 2.488028 14 C 2.848395 2.997889 5.891078 2.440621 3.845748 15 C 3.718578 3.811394 5.632696 2.950446 5.044432 16 C 1.733979 4.213217 7.179785 2.946254 4.275537 17 C 1.718396 6.313821 9.541643 4.990158 5.932738 18 C 2.539957 6.324224 8.795274 4.084084 5.335037 19 C 8.192673 11.533661 12.246547 7.960972 9.107406 20 C 3.986543 7.605608 9.489391 4.752079 6.026654 21 C 4.705084 8.677337 10.826536 6.061737 6.995253 22 C 6.079326 9.900574 11.619121 6.943241 7.894071 23 C 6.761469 10.172611 11.207366 6.746006 7.943238 24 C 6.292597 9.280976 9.921506 5.599763 7.104242 25 C 4.975582 7.967595 8.991396 4.470798 6.097435 26 C 5.263317 2.374582 3.622204 2.357353 2.980375 27 C 6.428749 3.623125 2.346658 2.644309 3.598787 28 C 7.598718 4.075774 1.343872 4.028658 4.599973 29 C 7.840616 3.615034 2.350687 4.942067 5.074828 30 C 6.919729 2.342487 3.607514 4.794190 4.654687 31 C 5.595894 1.355223 4.064706 3.683639 3.645256 32 H 8.055096 6.901943 6.646313 4.771655 3.124536 33 H 6.772726 3.363414 4.866954 4.242356 2.133731 34 H 4.137035 4.783495 5.734846 0.973612 3.221074 35 H 2.847010 2.274169 6.228799 3.356787 4.117578 36 H 2.454711 7.224124 10.620403 6.052783 6.857873 37 H 4.432994 8.679391 11.347262 6.561957 7.240787 38 H 6.778646 10.754634 12.657874 7.960156 8.731790 39 H 7.115223 9.727656 9.768421 5.788826 7.437070 40 H 4.914381 7.362404 7.999800 3.634450 5.621564 41 H 6.572280 4.511586 2.587761 2.245247 3.716065 42 H 8.874897 4.501441 2.594899 5.985293 6.036774 43 H 7.357787 2.554762 4.506009 5.763617 5.389007 44 H 4.133252 2.332012 6.139541 3.359847 2.075972 45 H 3.537091 3.865426 6.737818 2.712986 2.044052 46 H 4.210555 4.653550 5.518223 2.610459 5.164373 47 H 3.469280 4.387810 6.610395 3.935586 5.954206 48 H 4.613254 3.478501 4.914550 3.343638 5.238708 6 7 8 9 10 6 N 0.000000 7 N 2.261687 0.000000 8 N 4.460620 6.420619 0.000000 9 N 9.117245 11.207728 7.625255 0.000000 10 C 1.319940 1.359445 5.745142 9.896883 0.000000 11 C 2.203758 1.320721 5.643345 11.272713 2.087453 12 C 2.435989 3.601476 3.344826 9.964666 3.472936 13 C 3.302842 4.373143 2.957474 9.972322 4.272869 14 C 4.628017 5.867165 2.474965 10.038490 5.724119 15 C 5.746786 6.875560 3.182766 10.375677 6.758244 16 C 4.746957 6.430689 1.302569 8.885685 6.005803 17 C 6.066794 8.062035 2.305051 7.760480 7.385084 18 C 5.264156 7.371732 1.379577 6.862659 6.569676 19 C 8.193328 10.340967 6.483005 1.159675 9.058525 20 C 5.627653 7.855981 2.463300 5.387980 6.854735 21 C 6.510466 8.763944 3.726278 4.831234 7.699701 22 C 7.218919 9.474021 4.871067 3.508556 8.300660 23 C 7.146410 9.357284 5.080080 2.595386 8.131886 24 C 6.348772 8.509002 4.247550 3.509990 7.331431 25 C 5.538533 7.719290 2.868355 4.832825 6.652491 26 C 4.004096 4.280223 4.423008 11.315575 4.599506 27 C 4.347259 4.330529 5.191340 11.492695 4.675808 28 C 5.411804 4.865300 6.542500 12.808203 5.491933 29 C 6.105290 5.330833 7.211457 13.891123 6.172396 30 C 5.866915 5.286181 6.683439 13.754189 6.114591 31 C 4.884689 4.780333 5.352223 12.531399 5.377336 32 H 2.098952 2.150990 6.376539 9.610238 1.080713 33 H 3.231874 2.148056 6.120389 12.211518 3.147149 34 H 3.247143 4.988411 1.937990 8.134068 4.363636 35 H 5.105944 6.106346 3.316774 10.932307 6.143104 36 H 6.937200 8.959742 3.347596 7.717587 8.244700 37 H 6.873762 9.084392 4.065375 5.634953 8.089569 38 H 8.036574 10.276376 5.828205 3.489984 9.088442 39 H 6.612761 8.656420 4.887895 3.492583 7.471846 40 H 5.152861 7.216430 2.524597 5.646716 6.236840 41 H 4.136907 4.399987 4.942296 10.693084 4.476231 42 H 7.042064 6.038647 8.286308 14.894161 6.981517 43 H 6.665341 5.967673 7.441333 14.662508 6.889306 44 H 3.260259 3.972132 4.039222 10.879153 4.124441 45 H 2.515604 4.194381 2.734880 9.116869 3.750703 46 H 5.640271 6.899207 3.003119 9.652656 6.634569 47 H 6.653145 7.873674 3.486015 10.573783 7.728594 48 H 6.077458 6.861564 4.185539 11.332897 6.940723 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342335 1.553591 0.000000 14 C 4.761152 2.549911 1.564003 0.000000 15 C 5.836985 3.921423 2.559824 1.535480 0.000000 16 C 5.440825 2.967353 2.521391 1.506378 2.487588 17 C 7.217436 4.773177 4.810769 3.917159 4.685037 18 C 6.661446 4.353851 4.257643 3.669273 4.360473 19 C 10.318362 8.893535 8.893352 8.911135 9.277729 20 C 7.362477 5.317628 5.263266 4.931987 5.495698 21 C 8.331405 6.337245 6.493646 6.138078 6.787786 22 C 9.200989 7.409518 7.556294 7.334697 7.902942 23 C 9.203373 7.604192 7.591205 7.529376 7.943014 24 C 8.335068 6.780195 6.573058 6.590040 6.879196 25 C 7.371741 5.594332 5.324945 5.230462 5.568212 26 C 3.217683 2.512164 1.526208 2.537999 3.004320 27 C 3.596518 3.566580 2.532723 3.629291 3.683046 28 C 4.231208 4.701459 3.806272 4.779356 4.686859 29 C 4.541270 5.063031 4.350534 5.133826 5.128694 30 C 4.241628 4.382724 3.848962 4.427752 4.661865 31 C 3.584926 3.107781 2.563035 3.124999 3.627248 32 H 3.130845 4.459253 5.201453 6.632977 7.612551 33 H 1.080522 2.856838 3.532037 4.814409 5.835013 34 H 4.351562 2.648836 1.924656 2.495957 3.085046 35 H 4.879827 2.752051 2.166744 1.092270 2.154957 36 H 8.141965 5.731253 5.869788 4.953925 5.685070 37 H 8.570475 6.485281 6.781744 6.303512 7.067850 38 H 10.029248 8.261927 8.512759 8.264418 8.883787 39 H 8.587588 7.244054 6.918345 7.065632 7.216355 40 H 6.837954 5.128201 4.621462 4.608398 4.788969 41 H 3.895239 3.805377 2.724294 3.871173 3.833514 42 H 5.364915 6.107518 5.433376 6.185694 6.096981 43 H 4.900934 5.065814 4.698182 5.102155 5.375174 44 H 2.739449 1.090516 2.189875 2.811010 4.229382 45 H 3.310254 1.090387 2.180599 2.759769 4.196336 46 H 6.013866 4.218012 2.779494 2.168793 1.091942 47 H 6.795682 4.716539 3.511103 2.172214 1.092443 48 H 5.800266 4.242926 2.824286 2.173789 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431681 0.000000 18 C 2.226561 1.365968 0.000000 19 C 7.735595 6.614222 5.702990 0.000000 20 C 3.596507 2.537612 1.474771 4.228306 0.000000 21 C 4.717123 3.035151 2.503645 3.719924 1.400059 22 C 5.973051 4.411894 3.775589 2.453703 2.420817 23 C 6.316793 5.203124 4.267288 1.435711 2.792596 24 C 5.538078 4.939009 3.764651 2.454340 2.420710 25 C 4.155346 3.756394 2.486712 3.720889 1.399625 26 C 3.866558 6.243068 5.750276 10.265526 6.752633 27 C 4.882932 7.242658 6.558661 10.508265 7.369545 28 C 6.138715 8.536260 7.912680 11.844929 8.751219 29 C 6.585546 8.990734 8.553092 12.888344 9.542837 30 C 5.873447 8.211875 7.955516 12.700098 9.081590 31 C 4.526748 6.845877 6.597912 11.456082 7.748298 32 H 6.799755 7.999834 7.096374 8.867036 7.171774 33 H 5.699083 7.612118 7.191407 11.226367 8.044342 34 H 2.462893 4.205509 3.185629 7.077173 3.780363 35 H 2.119919 4.266249 4.328778 9.791516 5.699103 36 H 3.490215 1.079741 2.208303 6.610847 2.939417 37 H 4.822939 2.753857 2.728985 4.585189 2.160761 38 H 6.860166 5.077973 4.649123 2.674479 3.403853 39 H 6.179646 5.875503 4.633410 2.675584 3.403792 40 H 3.777236 4.022317 2.685833 4.594600 2.150440 41 H 4.905295 7.146656 6.288423 9.751744 6.912381 42 H 7.650915 10.058648 9.631084 13.907443 10.614929 43 H 6.516426 8.769451 8.653767 13.590442 9.854841 44 H 3.359383 5.097611 4.953100 9.791587 6.061203 45 H 2.575781 3.926403 3.505758 8.032649 4.421599 46 H 2.772044 4.808506 4.204460 8.591808 5.104585 47 H 2.697826 4.502086 4.416619 9.466331 5.610761 48 H 3.440258 5.717109 5.413304 10.251108 6.539386 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407726 1.399494 0.000000 24 C 2.788426 2.425808 1.398940 0.000000 25 C 2.413866 2.788755 2.407915 1.386162 0.000000 26 C 8.008265 9.045905 9.003542 7.910609 6.707462 27 C 8.683720 9.587328 9.346139 8.140893 7.064405 28 C 10.066939 10.970849 10.707234 9.482039 8.429716 29 C 10.820846 11.824426 11.687880 10.518315 9.384573 30 C 10.294306 11.398224 11.424113 10.348625 9.125565 31 C 8.937326 10.065488 10.151160 9.126032 7.870778 32 H 7.926494 8.358768 8.085143 7.338984 6.852157 33 H 9.043120 9.999668 10.059286 9.171932 8.125641 34 H 5.098402 5.984022 5.823828 4.714519 3.533807 35 H 6.793303 8.061648 8.386635 7.535239 6.162730 36 H 2.942348 4.261473 5.271824 5.280199 4.280283 37 H 1.084491 2.133671 3.385895 3.872669 3.401395 38 H 2.147274 1.083899 2.156817 3.407388 3.872625 39 H 3.872402 3.407504 2.156276 1.083985 2.147820 40 H 3.395034 3.872309 3.391192 2.142880 1.083570 41 H 8.245321 9.034022 8.660854 7.402899 6.428193 42 H 11.898977 12.891477 12.727071 11.537945 10.426027 43 H 11.020348 12.176429 12.285845 11.256859 10.001110 44 H 6.998350 8.151068 8.472281 7.719834 6.495298 45 H 5.339844 6.428656 6.725944 6.025232 4.851280 46 H 6.463466 7.450197 7.320382 6.160063 4.928810 47 H 6.816498 7.973288 8.115552 7.142256 5.826349 48 H 7.844950 8.947008 8.939221 7.825529 6.543408 26 27 28 29 30 26 C 0.000000 27 C 1.393644 0.000000 28 C 2.405866 1.385407 0.000000 29 C 2.824754 2.428696 1.385065 0.000000 30 C 2.442835 2.786043 2.381199 1.390408 0.000000 31 C 1.394801 2.378995 2.720867 2.393850 1.384228 32 H 5.571879 5.508191 6.292186 7.061921 7.112780 33 H 3.039320 3.519051 3.894054 3.885880 3.446050 34 H 3.197145 3.608489 4.993027 5.876709 5.635425 35 H 2.757117 4.038821 4.997439 5.053916 4.097842 36 H 7.296560 8.317732 9.606229 10.030166 9.206726 37 H 8.305203 9.121211 10.489804 11.129126 10.478298 38 H 10.017077 10.603221 11.987527 12.810877 12.338963 39 H 8.138918 8.185043 9.473509 10.602762 10.574534 40 H 5.903055 6.145348 7.489110 8.493062 8.325102 41 H 2.145664 1.081626 2.146269 3.402931 3.867565 42 H 3.907731 3.404392 2.147190 1.083171 2.162557 43 H 3.409884 3.868970 3.377862 2.162543 1.083427 44 H 2.748636 3.987548 4.922350 4.980899 4.053204 45 H 3.461190 4.469677 5.690355 6.120480 5.429145 46 H 3.332169 3.678536 4.772247 5.478388 5.250702 47 H 4.011268 4.743763 5.668695 5.992865 5.429136 48 H 2.669440 3.205916 3.958239 4.273962 3.879737 31 32 33 34 35 31 C 0.000000 32 H 6.415908 0.000000 33 H 2.987428 4.161751 0.000000 34 H 4.435507 4.999245 4.917521 0.000000 35 H 2.822213 7.126013 4.727713 3.497603 0.000000 36 H 7.843204 8.811734 8.542531 5.245253 5.211458 37 H 9.099452 8.383229 9.216961 5.628483 6.805528 38 H 10.991748 9.103789 10.832780 7.004564 8.928764 39 H 9.428056 7.388920 9.449671 5.000196 8.073213 40 H 7.128085 6.502340 7.550616 2.759039 5.623641 41 H 3.366832 5.164085 4.095620 3.167628 4.521530 42 H 3.386814 7.822728 4.648042 6.929929 6.061467 43 H 2.135399 7.906361 3.970557 6.557109 4.570380 44 H 2.817171 5.159662 2.705660 3.630527 2.567463 45 H 4.112116 4.598804 3.800782 2.535838 3.068539 46 H 4.260154 7.381368 6.168478 2.655865 3.061229 47 H 4.435418 8.581587 6.759577 3.899407 2.514311 48 H 3.079923 7.835997 5.637606 3.749958 2.474122 36 37 38 39 40 36 H 0.000000 37 H 2.336699 0.000000 38 H 4.727138 2.458354 0.000000 39 H 6.290687 4.956606 4.301981 0.000000 40 H 4.746226 4.297260 4.956187 2.472990 0.000000 41 H 8.222379 8.794403 10.072210 7.344515 5.464446 42 H 11.094166 12.212230 13.882380 11.581771 9.514876 43 H 9.715082 11.120470 13.085301 11.535308 9.242344 44 H 5.987902 7.000666 8.947472 8.244785 6.076847 45 H 4.832124 5.443757 7.240814 6.600641 4.560214 46 H 5.819582 6.901228 8.477574 6.381118 4.040704 47 H 5.394275 7.007752 8.907797 7.553017 5.154829 48 H 6.715023 8.126479 9.937846 8.086872 5.700622 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950571 2.519466 0.000000 44 H 4.469979 5.977691 4.533266 0.000000 45 H 4.538902 7.175570 6.084901 1.772506 0.000000 46 H 3.517772 6.438751 6.085463 4.761935 4.407687 47 H 4.912219 6.912892 6.010087 4.911721 4.850907 48 H 3.563272 5.175652 4.578549 4.426077 4.754519 46 47 48 46 H 0.000000 47 H 1.776221 0.000000 48 H 1.774197 1.771484 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321903 0.0729791 0.0655242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5496539489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5071998384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000204 0.000076 -0.000101 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 6.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3661 3554. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3647 3506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 5 cycles NFock= 5 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 -0.000005384 0.000001813 0.000009081 2 9 -0.000003568 0.000001351 0.000003872 3 9 -0.000000072 0.000000282 0.000001919 4 8 0.000007731 -0.000001140 0.000001720 5 7 0.000012906 0.000017032 -0.000021667 6 7 0.000001337 0.000002409 0.000013466 7 7 -0.000021677 -0.000003868 -0.000000122 8 7 0.000005454 0.000005424 -0.000002041 9 7 -0.000002493 -0.000000819 0.000000485 10 6 0.000009057 -0.000012863 0.000003299 11 6 -0.000001693 -0.000002718 -0.000005412 12 6 0.000011531 -0.000000657 -0.000004188 13 6 -0.000006810 -0.000007272 0.000003397 14 6 -0.000002948 -0.000000167 0.000002460 15 6 -0.000007053 -0.000001652 -0.000002290 16 6 0.000007313 -0.000001151 0.000008434 17 6 0.000006858 0.000001269 -0.000000672 18 6 -0.000001312 -0.000007805 0.000005444 19 6 -0.000003238 -0.000000703 -0.000006793 20 6 -0.000005726 0.000004306 -0.000001173 21 6 0.000003929 -0.000001862 -0.000008992 22 6 -0.000009312 0.000002101 -0.000001614 23 6 0.000011876 -0.000007875 0.000001829 24 6 -0.000000527 -0.000002658 0.000000591 25 6 -0.000007724 0.000003097 0.000001783 26 6 -0.000005431 -0.000000574 0.000003130 27 6 0.000011478 -0.000001310 -0.000006649 28 6 -0.000008498 0.000008209 -0.000008269 29 6 -0.000007383 -0.000001982 0.000005589 30 6 0.000009567 -0.000002537 -0.000007927 31 6 -0.000004005 0.000014480 -0.000006961 32 1 0.000005408 -0.000003172 0.000002374 33 1 0.000003511 0.000001060 0.000006516 34 1 -0.000003219 0.000001008 -0.000000565 35 1 0.000000305 0.000000067 0.000000253 36 1 -0.000003368 0.000001988 -0.000004919 37 1 0.000004259 -0.000002378 0.000001258 38 1 0.000000843 -0.000001260 -0.000002269 39 1 -0.000000923 -0.000001206 -0.000002509 40 1 0.000000100 -0.000002581 -0.000000924 41 1 0.000001644 -0.000002107 0.000001837 42 1 -0.000000772 -0.000000311 0.000006102 43 1 0.000002809 0.000000625 0.000003289 44 1 -0.000002620 0.000004634 0.000001248 45 1 -0.000001656 -0.000003112 0.000006233 46 1 0.000000999 -0.000000346 0.000001210 47 1 -0.000000754 0.000002401 -0.000000058 48 1 -0.000000751 0.000002531 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021677 RMS 0.000005706 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 0.000013344 RMS 0.000003525 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= 7.77D-09 DEPred=-8.40D-11 R=-9.24D+01 Trust test=-9.24D+01 RLast= 8.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00009 0.00082 0.00196 0.00297 Eigenvalues --- 0.00342 0.00460 0.00589 0.00756 0.00835 Eigenvalues --- 0.00889 0.00957 0.01350 0.01468 0.01694 Eigenvalues --- 0.01772 0.01855 0.01951 0.02009 0.02031 Eigenvalues --- 0.02051 0.02137 0.02188 0.02212 0.02215 Eigenvalues --- 0.02227 0.02325 0.02451 0.02485 0.02676 Eigenvalues --- 0.02863 0.02941 0.03426 0.03569 0.03988 Eigenvalues --- 0.04229 0.04598 0.04717 0.04973 0.05213 Eigenvalues --- 0.05250 0.05442 0.05573 0.05933 0.06155 Eigenvalues --- 0.06682 0.07574 0.07872 0.08228 0.08916 Eigenvalues --- 0.10961 0.11461 0.12481 0.13324 0.13495 Eigenvalues --- 0.13888 0.14361 0.14554 0.14908 0.15039 Eigenvalues --- 0.15421 0.15606 0.15707 0.15889 0.15988 Eigenvalues --- 0.16083 0.16290 0.17415 0.18238 0.18763 Eigenvalues --- 0.19680 0.20383 0.20627 0.21083 0.21331 Eigenvalues --- 0.21652 0.21907 0.22273 0.22770 0.22914 Eigenvalues --- 0.23415 0.24139 0.24440 0.24840 0.26555 Eigenvalues --- 0.26844 0.27335 0.28119 0.28561 0.29112 Eigenvalues --- 0.29554 0.30895 0.31432 0.32007 0.32736 Eigenvalues --- 0.33158 0.33340 0.34201 0.34394 0.34631 Eigenvalues --- 0.35185 0.35269 0.35374 0.35438 0.35531 Eigenvalues --- 0.35633 0.35747 0.35880 0.36063 0.36405 Eigenvalues --- 0.36610 0.37444 0.37533 0.38695 0.39070 Eigenvalues --- 0.39493 0.40024 0.42443 0.42927 0.43422 Eigenvalues --- 0.44350 0.44584 0.45902 0.46676 0.46859 Eigenvalues --- 0.47477 0.47513 0.48931 0.49549 0.50548 Eigenvalues --- 0.51077 0.51611 0.52569 0.54143 0.58329 Eigenvalues --- 0.59337 0.64996 1.17661 Eigenvalue 1 is 1.12D-11 Eigenvector: D66 D64 D68 D65 D63 1 -0.29893 -0.29185 -0.25720 -0.23781 -0.23073 D67 D18 D15 D17 D14 1 -0.19608 -0.15891 -0.15774 -0.15550 -0.15433 Eigenvalue 2 is 8.56D-05 Eigenvector: D68 D64 D66 D89 D36 1 -0.23348 -0.21486 -0.20479 -0.16934 0.16586 D38 D93 D51 D59 D50 1 0.14568 0.14551 0.14434 -0.13804 0.13615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-5.76472966D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00611 0.63787 0.31872 0.04424 -0.00694 Iteration 1 RMS(Cart)= 0.00024216 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 3.27675 0.00000 0.00002 0.00000 0.00002 3.27677 R2 3.24730 -0.00001 -0.00002 -0.00001 -0.00003 3.24727 R3 2.56100 0.00000 0.00001 -0.00001 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65227 0.00000 0.00002 0.00002 0.00004 2.65231 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55525 0.00001 0.00002 0.00001 0.00002 2.55527 R8 2.54133 -0.00001 -0.00003 -0.00001 -0.00004 2.54128 R9 2.73407 0.00000 0.00000 0.00002 0.00001 2.73408 R10 2.49433 -0.00001 -0.00001 0.00000 0.00000 2.49432 R11 2.56898 0.00001 0.00002 -0.00001 0.00001 2.56899 R12 2.49580 -0.00001 -0.00002 0.00001 -0.00001 2.49579 R13 2.46150 0.00000 -0.00001 -0.00001 -0.00002 2.46148 R14 2.60702 0.00000 0.00001 0.00000 0.00001 2.60704 R15 2.19147 0.00000 0.00000 -0.00002 -0.00002 2.19145 R16 2.04225 0.00000 0.00001 0.00000 0.00001 2.04226 R17 2.04189 -0.00001 -0.00001 0.00001 -0.00001 2.04188 R18 2.93586 0.00000 0.00001 0.00000 0.00001 2.93587 R19 2.06078 0.00001 0.00002 0.00000 0.00002 2.06079 R20 2.06053 0.00001 0.00002 0.00000 0.00002 2.06055 R21 2.95554 0.00000 -0.00001 -0.00001 -0.00002 2.95552 R22 2.88412 0.00001 0.00003 -0.00003 -0.00001 2.88411 R23 2.90164 0.00000 0.00001 -0.00002 0.00000 2.90163 R24 2.84664 0.00000 0.00001 -0.00001 0.00000 2.84664 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06347 0.00000 0.00001 -0.00001 0.00000 2.06347 R27 2.06442 0.00000 0.00000 0.00001 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 -0.00001 -0.00001 -0.00001 2.58129 R30 2.04042 0.00000 -0.00001 0.00000 -0.00001 2.04041 R31 2.78691 -0.00001 -0.00004 -0.00001 -0.00004 2.78687 R32 2.71310 -0.00001 -0.00002 0.00001 -0.00001 2.71309 R33 2.64573 -0.00001 -0.00002 -0.00001 -0.00003 2.64569 R34 2.64491 0.00000 -0.00001 0.00001 0.00000 2.64491 R35 2.61841 -0.00001 -0.00002 -0.00001 -0.00002 2.61839 R36 2.04939 0.00000 -0.00001 0.00000 -0.00001 2.04938 R37 2.64466 0.00000 0.00002 -0.00001 0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 -0.00001 2.04827 R39 2.64361 0.00000 0.00000 0.00001 0.00000 2.64362 R40 2.61947 0.00000 0.00001 0.00000 0.00001 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63361 0.00001 0.00003 0.00000 0.00003 2.63363 R44 2.63579 0.00001 0.00002 -0.00002 0.00000 2.63579 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61739 -0.00001 -0.00002 0.00000 -0.00002 2.61738 R48 2.62749 -0.00001 -0.00003 -0.00001 -0.00003 2.62746 R49 2.04690 -0.00001 -0.00001 0.00000 -0.00002 2.04688 R50 2.61581 0.00000 0.00000 -0.00001 -0.00001 2.61580 R51 2.04738 0.00000 -0.00001 0.00000 -0.00001 2.04737 A1 1.56299 0.00000 -0.00001 0.00001 0.00000 1.56299 A2 1.86271 -0.00001 -0.00003 -0.00001 -0.00004 1.86267 A3 1.91278 0.00001 0.00002 -0.00001 0.00001 1.91279 A4 2.11102 -0.00001 -0.00004 -0.00002 -0.00006 2.11096 A5 2.25739 0.00000 0.00002 0.00003 0.00005 2.25744 A6 1.78777 0.00000 -0.00001 0.00001 0.00000 1.78777 A7 1.78550 0.00001 0.00003 0.00000 0.00002 1.78552 A8 1.95817 -0.00001 -0.00002 0.00001 -0.00001 1.95816 A9 2.00966 -0.00001 -0.00002 0.00000 -0.00003 2.00963 A10 2.12253 0.00000 0.00000 0.00001 0.00001 2.12254 A11 2.15098 0.00001 0.00002 -0.00001 0.00001 2.15099 A12 1.92905 -0.00001 -0.00002 0.00001 -0.00001 1.92904 A13 2.14427 0.00000 0.00001 -0.00001 0.00000 2.14427 A14 2.20985 0.00000 0.00001 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00001 0.00000 0.00002 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85872 0.00000 0.00001 -0.00002 -0.00001 1.85872 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91785 A20 1.89768 0.00000 -0.00002 0.00002 0.00000 1.89767 A21 1.91447 0.00000 -0.00001 0.00002 0.00000 1.91447 A22 1.92936 0.00000 0.00000 -0.00001 -0.00001 1.92935 A23 1.86882 0.00000 0.00000 -0.00001 0.00000 1.86881 A24 1.91553 0.00000 0.00000 -0.00002 -0.00002 1.91551 A25 1.90779 0.00000 -0.00003 0.00000 -0.00003 1.90776 A26 1.92728 0.00000 0.00004 0.00002 0.00005 1.92733 A27 1.94349 0.00000 0.00000 0.00000 0.00001 1.94350 A28 1.92677 0.00000 0.00002 0.00000 0.00002 1.92679 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91504 0.00000 0.00000 0.00001 0.00000 1.91505 A31 1.90273 0.00000 -0.00002 -0.00001 -0.00003 1.90270 A32 1.88973 0.00000 0.00000 -0.00002 -0.00002 1.88971 A33 1.92200 0.00000 -0.00001 0.00003 0.00002 1.92202 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A36 1.89907 0.00000 0.00001 -0.00001 -0.00001 1.89906 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89120 0.00000 0.00001 -0.00001 0.00000 1.89120 A39 1.98458 0.00000 0.00001 -0.00001 0.00000 1.98458 A40 2.14499 -0.00001 -0.00004 -0.00001 -0.00005 2.14494 A41 2.15353 0.00000 0.00002 0.00003 0.00005 2.15358 A42 1.92599 0.00000 0.00001 -0.00001 0.00001 1.92600 A43 2.11048 -0.00001 -0.00006 0.00002 -0.00004 2.11044 A44 2.24648 0.00000 0.00004 -0.00001 0.00003 2.24652 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 -0.00002 -0.00002 2.08168 A47 2.20850 0.00000 0.00000 0.00002 0.00002 2.20852 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09040 0.00000 0.00002 -0.00001 0.00001 2.09041 A50 2.07916 0.00000 -0.00001 0.00001 -0.00001 2.07916 A51 2.10645 0.00000 0.00001 0.00000 0.00001 2.10646 A52 2.09982 0.00000 0.00002 0.00001 0.00002 2.09985 A53 2.07676 0.00000 -0.00003 0.00000 -0.00003 2.07672 A54 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09498 0.00000 -0.00001 0.00000 -0.00001 2.09496 A57 2.09196 0.00000 -0.00004 -0.00001 -0.00005 2.09191 A58 2.09354 0.00001 0.00006 0.00000 0.00006 2.09360 A59 2.09768 0.00000 -0.00002 0.00001 -0.00001 2.09767 A60 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08856 A61 2.09479 0.00000 0.00001 0.00001 0.00002 2.09481 A62 2.09982 0.00000 -0.00001 0.00001 -0.00001 2.09981 A63 2.10614 0.00000 0.00001 0.00000 0.00001 2.10615 A64 2.08480 0.00000 0.00001 0.00000 0.00002 2.08481 A65 2.09223 0.00000 -0.00002 0.00000 -0.00003 2.09220 A66 2.09878 0.00000 -0.00001 0.00000 -0.00001 2.09878 A67 2.13993 0.00000 0.00001 -0.00001 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00001 0.00000 2.04404 A69 2.09315 0.00000 -0.00001 -0.00001 -0.00002 2.09313 A70 2.08840 0.00000 -0.00001 0.00001 0.00001 2.08841 A71 2.10162 0.00000 0.00002 -0.00001 0.00001 2.10163 A72 2.06965 0.00000 -0.00001 0.00000 -0.00002 2.06964 A73 2.07588 0.00000 0.00001 0.00000 0.00001 2.07588 A74 2.13765 0.00000 0.00000 0.00001 0.00001 2.13766 A75 2.06251 0.00000 0.00001 -0.00001 0.00000 2.06251 A76 2.10153 0.00000 -0.00001 0.00001 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D47 -1.06186 0.00000 0.00002 -0.00005 -0.00003 -1.06189 D48 -0.03064 0.00000 -0.00009 0.00005 -0.00004 -0.03068 D49 -3.13923 0.00000 -0.00001 0.00005 0.00004 -3.13920 D50 2.04207 0.00000 -0.00012 0.00007 -0.00005 2.04202 D51 -1.06652 0.00000 -0.00005 0.00007 0.00002 -1.06649 D52 -2.13213 0.00000 -0.00012 0.00006 -0.00006 -2.13219 D53 1.04247 0.00000 -0.00004 0.00006 0.00002 1.04248 D54 1.00513 0.00000 0.00013 0.00000 0.00013 1.00526 D55 3.10212 0.00000 0.00013 0.00000 0.00013 3.10225 D56 -1.08966 0.00000 0.00014 -0.00002 0.00012 -1.08954 D57 -1.13335 0.00000 0.00010 -0.00001 0.00009 -1.13326 D58 0.96364 0.00000 0.00011 -0.00001 0.00010 0.96373 D59 3.05504 0.00000 0.00011 -0.00003 0.00008 3.05513 D60 3.08304 0.00000 0.00011 0.00001 0.00013 3.08316 D61 -1.10315 0.00000 0.00012 0.00001 0.00013 -1.10302 D62 0.98825 0.00000 0.00012 -0.00001 0.00012 0.98837 D63 2.36806 0.00000 0.00023 0.00000 0.00023 2.36829 D64 -0.78819 0.00000 0.00012 -0.00002 0.00011 -0.78809 D65 -1.76675 0.00000 0.00025 0.00001 0.00026 -1.76649 D66 1.36018 0.00000 0.00014 -0.00001 0.00013 1.36032 D67 0.30808 0.00000 0.00023 -0.00001 0.00021 0.30829 D68 -2.84818 0.00000 0.00012 -0.00002 0.00009 -2.84809 D69 -0.01463 0.00000 0.00001 -0.00001 0.00000 -0.01462 D70 3.13818 0.00000 -0.00005 -0.00005 -0.00010 3.13808 D71 3.10380 0.00000 -0.00002 0.00001 -0.00001 3.10379 D72 -0.02658 0.00000 -0.00008 -0.00003 -0.00011 -0.02669 D73 2.83220 0.00000 -0.00003 -0.00004 -0.00007 2.83213 D74 -0.30761 0.00000 -0.00003 0.00002 0.00000 -0.30761 D75 -0.32112 0.00000 0.00003 0.00000 0.00003 -0.32109 D76 2.82226 0.00000 0.00004 0.00006 0.00010 2.82236 D77 3.13157 0.00000 0.00004 0.00005 0.00009 3.13165 D78 -0.02917 0.00000 0.00002 0.00004 0.00006 -0.02911 D79 -0.01180 0.00000 0.00003 -0.00001 0.00002 -0.01178 D80 3.11065 0.00000 0.00002 -0.00003 -0.00001 3.11064 D81 -3.13518 0.00000 -0.00005 -0.00005 -0.00010 -3.13529 D82 0.00044 0.00000 -0.00005 -0.00002 -0.00007 0.00037 D83 0.00815 0.00000 -0.00004 0.00001 -0.00003 0.00812 D84 -3.13941 0.00000 -0.00004 0.00004 0.00000 -3.13941 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00729 D86 3.13907 0.00000 -0.00002 -0.00002 -0.00004 3.13903 D87 -3.11543 0.00000 0.00002 0.00002 0.00004 -3.11539 D88 0.01637 0.00000 -0.00001 -0.00001 -0.00001 0.01635 D89 3.13880 0.00000 -0.00007 -0.00008 -0.00014 3.13866 D90 0.00100 0.00000 -0.00003 0.00000 -0.00004 0.00096 D91 0.00697 0.00000 -0.00004 -0.00004 -0.00008 0.00688 D92 -3.13083 0.00000 -0.00001 0.00003 0.00002 -3.13081 D93 3.14080 0.00000 0.00006 0.00007 0.00013 3.14093 D94 0.00205 0.00000 0.00004 0.00005 0.00009 0.00214 D95 -0.00459 0.00000 0.00003 0.00000 0.00002 -0.00456 D96 3.13984 0.00000 0.00001 -0.00002 -0.00001 3.13983 D97 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00004 D98 -3.13565 0.00000 0.00001 -0.00004 -0.00002 -3.13568 D99 3.13869 0.00000 0.00003 0.00002 0.00005 3.13874 D100 0.00309 0.00000 0.00003 -0.00002 0.00001 0.00311 D101 -3.10888 0.00000 0.00001 0.00002 0.00003 -3.10885 D102 0.02624 0.00000 0.00002 0.00001 0.00003 0.02627 D103 0.00148 0.00000 -0.00006 0.00002 -0.00004 0.00144 D104 3.13660 0.00000 -0.00005 0.00001 -0.00004 3.13656 D105 -0.02325 0.00000 -0.00004 0.00000 -0.00005 -0.02330 D106 3.10758 0.00000 0.00002 -0.00002 -0.00001 3.10757 D107 -3.13281 0.00000 0.00003 0.00000 0.00003 -3.13279 D108 -0.00199 0.00000 0.00009 -0.00002 0.00007 -0.00192 D109 3.13971 0.00000 -0.00002 -0.00003 -0.00005 3.13966 D110 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 D111 0.00464 0.00000 -0.00003 -0.00002 -0.00005 0.00459 D112 -3.13507 0.00000 -0.00002 0.00002 0.00000 -3.13508 D113 -3.14077 0.00000 0.00006 0.00002 0.00008 -3.14069 D114 0.00000 0.00000 0.00001 0.00003 0.00004 0.00005 D115 -0.00106 0.00000 0.00005 -0.00002 0.00003 -0.00103 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00059 0.00000 -0.00002 0.00002 -0.00001 0.00058 D118 3.14126 0.00000 -0.00005 0.00003 -0.00003 3.14123 D119 -3.14017 0.00000 0.00003 0.00000 0.00003 -3.14015 D120 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D121 3.13198 0.00000 0.00001 -0.00001 0.00000 3.13197 D122 0.00096 0.00000 -0.00005 0.00001 -0.00004 0.00092 D123 -0.00872 0.00000 0.00004 -0.00002 0.00001 -0.00870 D124 -3.13973 0.00000 -0.00002 -0.00001 -0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001650 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-8.185755D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992101 7.926240 6.673689 2 9 0 -2.014733 10.809447 2.836391 3 9 0 2.403591 9.481098 -0.007261 4 8 0 1.073299 8.394708 4.462081 5 7 0 1.118681 11.163852 5.087801 6 7 0 2.143204 10.900646 5.930115 7 7 0 2.713870 12.533244 4.472678 8 7 0 -0.509876 7.358223 6.485081 9 7 0 3.787546 4.284915 11.983343 10 6 0 3.070908 11.746318 5.522142 11 6 0 1.479590 12.132362 4.227456 12 6 0 -0.105638 10.394859 5.142199 13 6 0 -0.065314 9.168638 4.189090 14 6 0 -1.364295 8.316392 4.369081 15 6 0 -1.369668 7.100489 3.431402 16 6 0 -1.497280 7.857322 5.797626 17 6 0 -2.208406 7.236578 8.038613 18 6 0 -0.889807 7.008631 7.764413 19 6 0 2.997309 4.747784 11.271934 20 6 0 0.110802 6.432055 8.681595 21 6 0 -0.107478 6.402857 10.064207 22 6 0 0.833267 5.848472 10.917156 23 6 0 2.017906 5.320016 10.391839 24 6 0 2.251840 5.352222 9.012972 25 6 0 1.301802 5.905409 8.168654 26 6 0 0.057850 9.653992 2.747367 27 6 0 1.183263 9.330912 1.991493 28 6 0 1.306172 9.807427 0.696433 29 6 0 0.343131 10.607127 0.103632 30 6 0 -0.785276 10.935852 0.846479 31 6 0 -0.906374 10.458310 2.140064 32 1 0 4.037449 11.801898 6.002418 33 1 0 0.820373 12.509097 3.458677 34 1 0 0.916292 7.957455 5.317694 35 1 0 -2.220463 8.952060 4.132525 36 1 0 -2.756652 7.022996 8.943953 37 1 0 -1.010508 6.831374 10.484946 38 1 0 0.659040 5.831244 11.986818 39 1 0 3.171055 4.943621 8.609098 40 1 0 1.477076 5.927144 7.099571 41 1 0 1.958998 8.713339 2.423661 42 1 0 0.474445 10.962665 -0.911055 43 1 0 -1.570637 11.558177 0.434505 44 1 0 -0.944954 11.045760 4.894970 45 1 0 -0.214899 10.059252 6.173895 46 1 0 -0.487778 6.482562 3.612441 47 1 0 -2.263896 6.495592 3.598425 48 1 0 -1.362088 7.422378 2.387652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898263 0.000000 3 F 8.727323 5.419636 0.000000 4 O 4.651683 4.243792 4.787999 0.000000 5 N 5.467697 3.874627 5.517455 2.839321 0.000000 6 N 5.980915 5.183424 6.110265 3.095083 1.352190 7 N 7.656830 5.292316 5.429707 4.451860 2.190488 8 N 2.553362 5.242946 7.425994 2.770068 4.368914 9 N 9.349615 12.645264 13.141166 8.990380 10.099066 10 C 7.258040 5.827070 6.012556 4.043199 2.083053 11 C 6.608444 3.986912 5.080926 3.766985 1.344789 12 C 4.095266 3.022131 5.800700 2.419309 1.446813 13 C 4.035204 2.884837 4.878778 1.403542 2.488053 14 C 2.848366 2.997921 5.891169 2.440624 3.845745 15 C 3.718411 3.811367 5.632867 2.950490 5.044449 16 C 1.733991 4.213278 7.179844 2.946243 4.275541 17 C 1.718381 6.313954 9.541723 4.990234 5.932983 18 C 2.539946 6.324323 8.795367 4.084164 5.335180 19 C 8.192648 11.533547 12.246510 7.960903 9.107068 20 C 3.986512 7.605647 9.489455 4.752126 6.026697 21 C 4.705036 8.677383 10.826611 6.061809 6.995367 22 C 6.079274 9.900563 11.619155 6.943265 7.894056 23 C 6.761451 10.172553 11.207347 6.745966 7.943038 24 C 6.292594 9.280900 9.921454 5.599669 7.103947 25 C 4.975569 7.967561 8.991389 4.470740 6.097247 26 C 5.263395 2.374575 3.622205 2.357365 2.980381 27 C 6.428820 3.623134 2.346651 2.644310 3.598745 28 C 7.598790 4.075767 1.343876 4.028661 4.599908 29 C 7.840700 3.615028 2.350688 4.942066 5.074777 30 C 6.919842 2.342497 3.607500 4.794193 4.654658 31 C 5.596015 1.355223 4.064704 3.683656 3.645242 32 H 8.055179 6.902000 6.646190 4.771558 3.124553 33 H 6.773023 3.363611 4.867040 4.242521 2.133709 34 H 4.137056 4.783475 5.734866 0.973610 3.220993 35 H 2.846971 2.274241 6.228931 3.356801 4.117579 36 H 2.454667 7.224263 10.620481 6.052876 6.858193 37 H 4.432960 8.679512 11.347401 6.562101 7.241063 38 H 6.778583 10.754622 12.657915 7.960191 8.731806 39 H 7.115217 9.727510 9.768282 5.788638 7.436602 40 H 4.914398 7.362358 7.999755 3.634318 5.621280 41 H 6.572339 4.511602 2.587760 2.245249 3.716018 42 H 8.874974 4.501426 2.594897 5.985283 6.036703 43 H 7.357917 2.554775 4.505985 5.763619 5.388979 44 H 4.133528 2.331956 6.139446 3.359883 2.075986 45 H 3.537285 3.865376 6.737762 2.713018 2.044059 46 H 4.210353 4.653577 5.518467 2.610585 5.164482 47 H 3.469047 4.387724 6.610571 3.935659 5.954219 48 H 4.613126 3.478440 4.914700 3.343619 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261672 0.000000 8 N 4.460446 6.420526 0.000000 9 N 9.116651 11.207043 7.625217 0.000000 10 C 1.319939 1.359450 5.744967 9.896122 0.000000 11 C 2.203759 1.320715 5.643337 11.272217 2.087471 12 C 2.435965 3.601469 3.344832 9.964414 3.472931 13 C 3.302812 4.373198 2.957502 9.972245 4.272862 14 C 4.627930 5.867197 2.474991 10.038489 5.724069 15 C 5.746741 6.875636 3.182864 10.375934 6.758228 16 C 4.746841 6.430671 1.302560 8.885639 6.005708 17 C 6.066932 8.062218 2.305052 7.760454 7.385224 18 C 5.264179 7.371795 1.379584 6.862626 6.569682 19 C 8.192816 10.340387 6.482955 1.159666 9.057869 20 C 5.627575 7.855918 2.463270 5.387968 6.854615 21 C 6.510483 8.763951 3.726230 4.831146 7.699680 22 C 7.218793 9.473866 4.871003 3.508451 8.300470 23 C 7.146056 9.356895 5.080032 2.595370 8.131428 24 C 6.348292 8.508514 4.247511 3.510077 7.330841 25 C 5.538177 7.718962 2.868321 4.832884 6.652066 26 C 4.004089 4.280331 4.423050 11.315514 4.599535 27 C 4.347216 4.330585 5.191393 11.492670 4.675775 28 C 5.411762 4.865359 6.542559 12.808189 5.491908 29 C 6.105270 5.330938 7.211511 13.891073 6.172421 30 C 5.866905 5.286303 6.683495 13.754105 6.114641 31 C 4.884677 4.780440 5.352282 12.531314 5.377378 32 H 2.098964 2.151007 6.376314 9.609316 1.080720 33 H 3.231873 2.148049 6.120473 12.211111 3.147163 34 H 3.246959 4.988304 1.937996 8.134035 4.363444 35 H 5.105869 6.106409 3.316767 10.932235 6.143087 36 H 6.937433 8.960008 3.347601 7.717610 8.244939 37 H 6.873962 9.084585 4.065357 5.634799 8.089750 38 H 8.036494 10.276256 5.828134 3.489798 9.088303 39 H 6.612077 8.655712 4.887842 3.492776 7.471011 40 H 5.152385 7.216009 2.524592 5.646806 6.236294 41 H 4.136842 4.399998 4.942348 10.693084 4.476147 42 H 7.042031 6.038735 8.286358 14.894109 6.981530 43 H 6.665335 5.967797 7.441391 14.662406 6.889369 44 H 3.260261 3.972145 4.039267 10.878907 4.124473 45 H 2.515556 4.194337 2.734851 9.116590 3.750667 46 H 5.640314 6.899370 3.003220 9.652981 6.634631 47 H 6.653105 7.873736 3.486187 10.574209 7.728580 48 H 6.077372 6.861612 4.185607 11.333123 6.940672 11 12 13 14 15 11 C 0.000000 12 C 2.523613 0.000000 13 C 3.342433 1.553596 0.000000 14 C 4.761235 2.549892 1.563992 0.000000 15 C 5.837099 3.921412 2.559819 1.535478 0.000000 16 C 5.440879 2.967380 2.521402 1.506378 2.487589 17 C 7.217682 4.773425 4.810876 3.917141 4.684912 18 C 6.661586 4.354017 4.257741 3.669286 4.360469 19 C 10.317952 8.893334 8.893273 8.911113 9.277912 20 C 7.362501 5.317704 5.263317 4.931979 5.495736 21 C 8.331487 6.337369 6.493714 6.138051 6.787777 22 C 9.200929 7.409542 7.556310 7.334657 7.902973 23 C 9.203122 7.604091 7.591166 7.529354 7.943138 24 C 8.334736 6.780028 6.572981 6.590028 6.879366 25 C 7.371540 5.594237 5.324904 5.230457 5.568351 26 C 3.217814 2.512137 1.526205 2.538035 3.004345 27 C 3.596591 3.566538 2.532728 3.629356 3.683149 28 C 4.231255 4.701395 3.806268 4.779427 4.686971 29 C 4.541345 5.062964 4.350522 5.133890 5.128767 30 C 4.241728 4.382669 3.848952 4.427816 4.661904 31 C 3.585036 3.107735 2.563034 3.125063 3.627280 32 H 3.130869 4.459250 5.201430 6.632901 7.612509 33 H 1.080518 2.856877 3.532224 4.814601 5.835244 34 H 4.351525 2.648788 1.924646 2.495953 3.085143 35 H 4.879931 2.752016 2.166743 1.092271 2.154934 36 H 8.142279 5.731550 5.869907 4.953887 5.684888 37 H 8.570720 6.485535 6.781888 6.303512 7.067808 38 H 10.029212 8.261969 8.512782 8.264368 8.883794 39 H 8.587073 7.243762 6.918188 7.065602 7.216563 40 H 6.837674 5.128037 4.621380 4.608414 4.789171 41 H 3.895283 3.805348 2.724311 3.871240 3.833646 42 H 5.364961 6.107437 5.433355 6.185754 6.097056 43 H 4.901026 5.065759 4.698170 5.102218 5.375199 44 H 2.739469 1.090526 2.189891 2.811024 4.229371 45 H 3.310242 1.090398 2.180601 2.759715 4.196313 46 H 6.014069 4.218086 2.779569 2.168806 1.091943 47 H 6.795774 4.716523 3.511100 2.172212 1.092446 48 H 5.800341 4.242856 2.824221 2.173781 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431675 0.000000 18 C 2.226555 1.365960 0.000000 19 C 7.735542 6.614221 5.702965 0.000000 20 C 3.596469 2.537598 1.474748 4.228304 0.000000 21 C 4.717068 3.035130 2.503608 3.719889 1.400041 22 C 5.972982 4.411872 3.775545 2.453663 2.420797 23 C 6.316744 5.203133 4.267269 1.435704 2.792600 24 C 5.538039 4.939024 3.764643 2.454380 2.420722 25 C 4.155310 3.756392 2.486698 3.720912 1.399624 26 C 3.866592 6.243163 5.750368 10.265453 6.752683 27 C 4.882974 7.242743 6.558751 10.508207 7.369600 28 C 6.138765 8.536342 7.912770 11.844879 8.751277 29 C 6.585599 8.990822 8.553179 12.888271 9.542885 30 C 5.873513 8.211986 7.955614 12.700010 9.081639 31 C 4.526817 6.846001 6.598019 11.455999 7.748354 32 H 6.799621 7.999934 7.096329 8.866240 7.171594 33 H 5.699229 7.612409 7.191606 11.226042 8.044426 34 H 2.462863 4.205568 3.185702 7.077117 3.780408 35 H 2.119907 4.266210 4.328761 9.791437 5.699057 36 H 3.490199 1.079737 2.208310 6.610912 2.939445 37 H 4.822912 2.753851 2.728972 4.585117 2.160756 38 H 6.860088 5.077946 4.649073 2.674406 3.403828 39 H 6.179593 5.875516 4.633396 2.675675 3.403798 40 H 3.777227 4.022337 2.685846 4.594629 2.150451 41 H 4.905330 7.146731 6.288509 9.751700 6.912439 42 H 7.650965 10.058726 9.631164 13.907366 10.614970 43 H 6.516501 8.769574 8.653869 13.590345 9.854890 44 H 3.359463 5.097909 4.953297 9.791405 6.061305 45 H 2.575767 3.926669 3.505929 8.032433 4.421673 46 H 2.772019 4.808336 4.204432 8.592038 5.104622 47 H 2.697869 4.501934 4.416649 9.466671 5.610868 48 H 3.440258 5.717004 5.413298 10.251256 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407727 1.399498 0.000000 24 C 2.788425 2.425805 1.398942 0.000000 25 C 2.413845 2.788732 2.407912 1.386167 0.000000 26 C 8.008330 9.045922 9.003506 7.910538 6.707432 27 C 8.683792 9.587354 9.346108 8.140823 7.064379 28 C 10.067010 10.970877 10.707209 9.481981 8.429701 29 C 10.820905 11.824438 11.687841 10.518248 9.384551 30 C 10.294365 11.398230 11.424069 10.348555 9.125541 31 C 8.937392 10.065501 10.151122 9.125969 7.870760 32 H 7.926424 8.358512 8.084576 7.338267 6.851637 33 H 9.043235 9.999650 10.059111 9.171704 8.125538 34 H 5.098457 5.984035 5.823795 4.714446 3.533764 35 H 6.793231 8.061559 8.386569 7.535190 6.162692 36 H 2.942391 4.261520 5.271899 5.280269 4.280321 37 H 1.084486 2.133637 3.385877 3.872662 3.401382 38 H 2.147260 1.083895 2.156810 3.407380 3.872599 39 H 3.872401 3.407512 2.156291 1.083985 2.147820 40 H 3.395024 3.872291 3.391185 2.142871 1.083574 41 H 8.245398 9.034057 8.660830 7.402829 6.428166 42 H 11.899028 12.891482 12.727026 11.537873 10.426001 43 H 11.020405 12.176431 12.285797 11.256790 10.001088 44 H 6.998495 8.151110 8.472205 7.719703 6.495240 45 H 5.339971 6.428674 6.725833 6.025055 4.851171 46 H 6.463456 7.450240 7.320533 6.160268 4.928974 47 H 6.816530 7.973394 8.115805 7.142583 5.826622 48 H 7.844932 8.947021 8.939312 7.825655 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405864 1.385407 0.000000 29 C 2.824746 2.428696 1.385056 0.000000 30 C 2.442827 2.786043 2.381179 1.390390 0.000000 31 C 1.394802 2.379009 2.720860 2.393839 1.384223 32 H 5.571899 5.508145 6.292159 7.061950 7.112834 33 H 3.039577 3.519258 3.894228 3.886075 3.446270 34 H 3.197146 3.608500 4.993041 5.876710 5.635419 35 H 2.757187 4.038923 4.997553 5.054032 4.097962 36 H 7.296660 8.317819 9.606310 10.030251 9.206837 37 H 8.305341 9.121353 10.489942 11.129256 10.478431 38 H 10.017100 10.603255 11.987561 12.810893 12.338972 39 H 8.138766 8.184884 9.473366 10.602613 10.574385 40 H 5.902989 6.145277 7.489058 8.493011 8.325056 41 H 2.145688 1.081633 2.146283 3.402939 3.867571 42 H 3.907714 3.404383 2.147176 1.083162 2.162531 43 H 3.409872 3.868965 3.377834 2.162518 1.083422 44 H 2.748606 3.987505 4.922271 4.980812 4.053129 45 H 3.461174 4.469656 5.690313 6.120430 5.429099 46 H 3.332271 3.678716 4.772430 5.478521 5.250795 47 H 4.011270 4.743857 5.668791 5.992903 5.429128 48 H 2.669404 3.205972 3.958320 4.274008 3.879746 31 32 33 34 35 31 C 0.000000 32 H 6.415949 0.000000 33 H 2.987662 4.161770 0.000000 34 H 4.435507 4.999020 4.917580 0.000000 35 H 2.822325 7.125976 4.727924 3.497585 0.000000 36 H 7.843330 8.811943 8.542873 5.245330 5.211394 37 H 9.099592 8.383378 9.217219 5.628597 6.805480 38 H 10.991762 9.103593 10.832772 7.004582 8.928659 39 H 9.427917 7.387921 9.449284 5.000048 8.073150 40 H 7.128044 6.501691 7.550462 2.758936 5.623635 41 H 3.366854 5.163977 4.095791 3.167652 4.521625 42 H 3.386792 7.822750 4.648190 6.929923 6.061581 43 H 2.135389 7.906433 3.970742 6.557100 4.570500 44 H 2.817108 5.159702 2.705674 3.630505 2.567455 45 H 4.112077 4.598770 3.800781 2.535789 3.068445 46 H 4.260245 7.381396 6.168794 2.656052 3.061225 47 H 4.435404 8.581551 6.759769 3.899555 2.514236 48 H 3.079912 7.835925 5.637813 3.749996 2.474129 36 37 38 39 40 36 H 0.000000 37 H 2.336750 0.000000 38 H 4.727183 2.458306 0.000000 39 H 6.290758 4.956600 4.301986 0.000000 40 H 4.746272 4.297263 4.956165 2.472964 0.000000 41 H 8.222458 8.794548 10.072256 7.344350 5.464363 42 H 11.094240 12.212350 13.882388 11.581619 9.514824 43 H 9.715205 11.120602 13.085304 11.535162 9.242305 44 H 5.988251 7.000942 8.947530 8.244536 6.076737 45 H 4.832451 5.444020 7.240849 6.600346 4.560041 46 H 5.819354 6.901177 8.477594 6.381377 4.040942 47 H 5.394037 7.007704 8.907865 7.553420 5.155195 48 H 6.714864 8.126442 9.937839 8.087027 5.700768 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950573 2.519430 0.000000 44 H 4.469955 5.977585 4.533189 0.000000 45 H 4.538895 7.175505 6.084851 1.772520 0.000000 46 H 3.517993 6.438883 6.085535 4.762002 4.407746 47 H 4.912362 6.912934 6.010055 4.911687 4.850887 48 H 3.563353 5.175708 4.578549 4.426007 4.754449 46 47 48 46 H 0.000000 47 H 1.776221 0.000000 48 H 1.774198 1.771485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321877 0.0729812 0.0655235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5485351149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5060815351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000288 -0.000108 0.000150 Rot= 1.000000 0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3043 2471. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000005416 0.000002010 -0.000000258 2 9 -0.000003855 0.000001889 0.000001328 3 9 -0.000003976 -0.000000503 0.000000568 4 8 -0.000006500 0.000006678 -0.000000528 5 7 0.000004312 -0.000003210 0.000008089 6 7 0.000003973 -0.000006342 0.000000332 7 7 -0.000003821 -0.000000405 -0.000004678 8 7 0.000004675 -0.000000485 -0.000001036 9 7 0.000014455 -0.000011093 0.000010966 10 6 -0.000001787 -0.000001465 0.000004895 11 6 0.000000474 0.000004029 -0.000010140 12 6 0.000007873 0.000004144 0.000002407 13 6 0.000006184 -0.000004778 0.000008084 14 6 -0.000001161 0.000002775 -0.000001060 15 6 -0.000008841 -0.000005217 -0.000002332 16 6 -0.000006046 0.000000221 0.000004745 17 6 0.000001112 0.000000108 0.000002597 18 6 0.000002944 0.000001917 -0.000004284 19 6 -0.000017126 0.000004271 -0.000016621 20 6 0.000004052 0.000000390 -0.000004628 21 6 -0.000003003 -0.000001586 0.000001749 22 6 0.000001081 -0.000000730 0.000001740 23 6 0.000008231 -0.000001668 -0.000001407 24 6 -0.000004198 -0.000000825 0.000002483 25 6 -0.000000321 -0.000000857 -0.000000933 26 6 0.000003884 -0.000002597 -0.000001046 27 6 0.000001859 -0.000000152 -0.000001607 28 6 0.000005059 0.000002754 -0.000003281 29 6 -0.000000683 -0.000001984 0.000001612 30 6 -0.000002189 0.000003062 -0.000003498 31 6 -0.000003068 0.000005246 -0.000001284 32 1 0.000000664 -0.000002770 0.000000165 33 1 0.000003059 0.000000017 0.000002270 34 1 0.000000252 -0.000002130 0.000000637 35 1 0.000001311 0.000002658 -0.000000327 36 1 -0.000000882 0.000001359 0.000000155 37 1 0.000000094 -0.000000591 -0.000000602 38 1 0.000000003 -0.000001811 0.000000208 39 1 -0.000001053 -0.000001945 -0.000001051 40 1 -0.000002311 -0.000001827 0.000001463 41 1 -0.000002453 0.000001059 -0.000000378 42 1 0.000000294 0.000001306 -0.000000014 43 1 -0.000000509 0.000002671 0.000002090 44 1 0.000002438 -0.000000290 0.000002006 45 1 -0.000000985 0.000000187 -0.000000165 46 1 0.000001750 0.000000954 0.000001597 47 1 0.000001063 0.000003413 -0.000000228 48 1 -0.000000912 0.000002144 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017126 RMS 0.000004086 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 0.000021076 RMS 0.000002431 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= -4.86D-09 DEPred=-8.19D-09 R= 5.94D-01 Trust test= 5.94D-01 RLast= 8.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00023 0.00118 0.00201 0.00323 Eigenvalues --- 0.00404 0.00572 0.00699 0.00754 0.00874 Eigenvalues --- 0.00884 0.01331 0.01365 0.01519 0.01665 Eigenvalues --- 0.01721 0.01868 0.01948 0.02007 0.02024 Eigenvalues --- 0.02037 0.02134 0.02158 0.02202 0.02226 Eigenvalues --- 0.02240 0.02311 0.02455 0.02467 0.02664 Eigenvalues --- 0.02867 0.02942 0.03400 0.03468 0.04025 Eigenvalues --- 0.04246 0.04332 0.04839 0.04998 0.05104 Eigenvalues --- 0.05203 0.05349 0.05502 0.05610 0.05999 Eigenvalues --- 0.06450 0.07247 0.07857 0.08183 0.10065 Eigenvalues --- 0.11109 0.11378 0.13069 0.13337 0.13598 Eigenvalues --- 0.13774 0.14352 0.14567 0.14724 0.15055 Eigenvalues --- 0.15093 0.15504 0.15657 0.15731 0.15936 Eigenvalues --- 0.15990 0.16167 0.16407 0.18454 0.18836 Eigenvalues --- 0.19699 0.20012 0.20832 0.21030 0.21163 Eigenvalues --- 0.21650 0.22263 0.22439 0.22681 0.23228 Eigenvalues --- 0.23637 0.24117 0.24369 0.24724 0.26164 Eigenvalues --- 0.26797 0.27387 0.27703 0.28513 0.29051 Eigenvalues --- 0.30088 0.30911 0.31224 0.31985 0.32551 Eigenvalues --- 0.33060 0.33515 0.34342 0.34486 0.34593 Eigenvalues --- 0.35129 0.35292 0.35374 0.35435 0.35574 Eigenvalues --- 0.35644 0.35697 0.35870 0.35930 0.36279 Eigenvalues --- 0.36793 0.37160 0.37893 0.38619 0.38875 Eigenvalues --- 0.39594 0.39848 0.41863 0.42912 0.43672 Eigenvalues --- 0.44061 0.44538 0.45747 0.46142 0.47004 Eigenvalues --- 0.47213 0.48568 0.49126 0.49367 0.50545 Eigenvalues --- 0.51025 0.51472 0.52326 0.53927 0.57512 Eigenvalues --- 0.58815 0.64999 1.23454 Eigenvalue 1 is 9.13D-12 Eigenvector: D64 D66 D68 D63 D65 1 0.38302 0.37067 0.36045 0.27460 0.26225 D67 D71 D4 D76 D72 1 0.25203 0.13311 -0.13201 0.12922 0.12799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-2.36156453D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00965 0.00657 0.57668 0.38192 0.02517 Iteration 1 RMS(Cart)= 0.00007742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00001 0.00001 0.00001 3.24728 R3 2.56100 0.00000 0.00001 0.00000 0.00001 2.56101 R4 2.53956 0.00000 -0.00001 0.00000 -0.00001 2.53955 R5 2.65231 -0.00001 -0.00002 0.00000 -0.00003 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54128 0.00001 0.00001 0.00000 0.00001 2.54129 R9 2.73408 -0.00001 -0.00002 0.00000 -0.00002 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56899 0.00001 0.00001 0.00001 0.00002 2.56901 R12 2.49579 -0.00001 -0.00001 -0.00001 -0.00001 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19145 0.00002 0.00002 0.00000 0.00002 2.19147 R16 2.04226 0.00000 0.00000 0.00001 0.00000 2.04227 R17 2.04188 0.00000 -0.00001 0.00000 -0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 -0.00001 0.00001 2.95552 R22 2.88411 0.00001 0.00003 0.00000 0.00003 2.88414 R23 2.90163 0.00000 0.00002 0.00001 0.00002 2.90166 R24 2.84664 0.00000 0.00001 0.00000 0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00001 0.00000 2.06409 R26 2.06347 0.00000 0.00001 0.00000 0.00001 2.06348 R27 2.06442 0.00000 -0.00001 0.00000 -0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00001 2.06412 R29 2.58129 0.00000 0.00001 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00001 0.00000 0.00001 2.78687 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64569 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64491 0.00000 -0.00001 0.00001 0.00000 2.64490 R35 2.61839 0.00000 0.00001 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64362 0.00000 -0.00001 0.00000 -0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 -0.00001 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63579 0.00001 0.00002 0.00000 0.00002 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61580 0.00000 0.00001 -0.00001 0.00000 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 -0.00001 0.00000 -0.00001 1.56298 A2 1.86267 0.00000 0.00001 -0.00001 0.00000 1.86267 A3 1.91279 0.00001 0.00001 0.00000 0.00001 1.91281 A4 2.11096 0.00000 0.00002 -0.00001 0.00001 2.11097 A5 2.25744 -0.00001 -0.00003 0.00001 -0.00002 2.25742 A6 1.78777 0.00000 -0.00001 0.00000 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 -0.00001 0.00001 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 -0.00001 0.00001 0.00000 2.12254 A11 2.15099 0.00000 0.00001 0.00000 0.00000 2.15099 A12 1.92904 0.00000 -0.00001 0.00000 -0.00001 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85872 0.00000 0.00002 0.00000 0.00002 1.85873 A18 1.93050 0.00000 0.00000 0.00001 0.00000 1.93050 A19 1.91785 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89767 0.00000 -0.00002 0.00000 -0.00001 1.89766 A21 1.91447 0.00000 -0.00002 0.00000 -0.00002 1.91446 A22 1.92935 0.00000 0.00001 0.00000 0.00002 1.92937 A23 1.86881 0.00000 0.00001 0.00000 0.00000 1.86882 A24 1.91551 0.00000 0.00002 0.00000 0.00002 1.91553 A25 1.90776 0.00000 0.00000 -0.00001 -0.00001 1.90775 A26 1.92733 0.00000 -0.00002 0.00000 -0.00001 1.92732 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91505 0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90270 0.00000 0.00001 0.00000 0.00001 1.90272 A32 1.88971 0.00000 0.00002 0.00000 0.00002 1.88973 A33 1.92202 0.00000 -0.00003 0.00000 -0.00003 1.92199 A34 1.92620 0.00000 0.00000 0.00001 0.00001 1.92621 A35 1.92853 0.00000 0.00000 0.00001 0.00000 1.92854 A36 1.89906 0.00000 0.00001 0.00000 0.00001 1.89907 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89120 0.00000 0.00001 0.00000 0.00001 1.89121 A39 1.98458 0.00000 0.00001 0.00000 0.00001 1.98459 A40 2.14494 0.00000 0.00001 0.00000 0.00002 2.14496 A41 2.15358 0.00000 -0.00003 0.00000 -0.00002 2.15356 A42 1.92600 0.00000 0.00001 0.00000 0.00001 1.92600 A43 2.11044 0.00000 -0.00002 0.00000 -0.00002 2.11042 A44 2.24652 0.00000 0.00001 0.00000 0.00001 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08168 0.00000 0.00002 0.00000 0.00002 2.08170 A47 2.20852 0.00000 -0.00002 0.00000 -0.00002 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A50 2.07916 0.00000 -0.00001 0.00000 -0.00001 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09496 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09191 0.00000 0.00001 0.00000 0.00002 2.09193 A58 2.09360 0.00000 0.00000 0.00000 -0.00001 2.09359 A59 2.09767 0.00000 -0.00001 0.00000 -0.00001 2.09766 A60 2.08856 0.00000 0.00001 0.00000 0.00001 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09481 A62 2.09981 0.00000 -0.00001 0.00000 -0.00001 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00001 0.00000 2.08482 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A67 2.13993 0.00000 0.00001 0.00000 0.00001 2.13994 A68 2.04404 0.00000 -0.00001 0.00000 0.00000 2.04403 A69 2.09313 0.00000 0.00001 0.00000 0.00001 2.09314 A70 2.08841 0.00000 -0.00001 0.00000 -0.00001 2.08839 A71 2.10163 0.00000 0.00001 0.00000 0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07588 0.00000 0.00000 0.00000 0.00001 2.07589 A74 2.13766 0.00000 -0.00001 0.00000 -0.00001 2.13765 A75 2.06251 0.00000 0.00001 0.00000 0.00001 2.06252 A76 2.10153 0.00000 -0.00001 0.00000 -0.00001 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11876 0.00000 0.00001 0.00000 0.00001 2.11877 A80 2.08300 0.00000 -0.00001 0.00000 -0.00001 2.08300 A81 2.08411 0.00000 0.00001 0.00000 0.00001 2.08412 A82 2.05142 0.00000 -0.00001 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14092 0.00000 0.00001 0.00001 0.00002 3.14094 A85 3.14258 0.00000 0.00000 -0.00001 -0.00001 3.14257 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.12809 0.00000 0.00002 0.00003 0.00004 3.12814 D3 0.00819 0.00000 -0.00001 0.00000 -0.00001 0.00819 D4 -3.11232 0.00000 0.00001 -0.00002 -0.00002 -3.11233 D5 1.24827 0.00000 0.00004 0.00000 0.00004 1.24831 D6 -0.86635 0.00000 0.00002 0.00000 0.00002 -0.86634 D7 -2.96657 0.00000 0.00003 -0.00001 0.00002 -2.96655 D8 0.00552 0.00000 0.00003 0.00000 0.00003 0.00555 D9 3.08549 0.00000 0.00004 0.00001 0.00004 3.08553 D10 -0.00681 0.00000 -0.00003 0.00000 -0.00003 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D12 -3.08005 0.00000 -0.00003 0.00000 -0.00004 -3.08009 D13 0.06786 0.00000 0.00000 0.00000 -0.00001 0.06785 D14 -1.59126 0.00000 -0.00007 0.00001 -0.00006 -1.59132 D15 2.55008 0.00000 -0.00007 0.00000 -0.00007 2.55001 D16 0.50565 0.00000 -0.00006 0.00000 -0.00006 0.50559 D17 1.47524 0.00000 -0.00006 0.00001 -0.00005 1.47519 D18 -0.66661 0.00000 -0.00006 0.00001 -0.00005 -0.66666 D19 -2.71103 0.00000 -0.00005 0.00000 -0.00005 -2.71108 D20 -0.00266 0.00000 -0.00003 0.00000 -0.00003 -0.00269 D21 3.13202 0.00000 -0.00001 0.00000 -0.00001 3.13201 D22 -0.00123 0.00000 0.00002 0.00000 0.00002 -0.00121 D23 -3.13579 0.00000 -0.00001 0.00000 -0.00001 -3.13579 D24 0.00476 0.00000 0.00001 0.00000 0.00001 0.00477 D25 3.13974 0.00000 -0.00002 0.00000 -0.00002 3.13972 D26 -0.00819 0.00000 0.00000 0.00000 -0.00001 -0.00819 D27 -3.13622 0.00000 -0.00001 -0.00003 -0.00004 -3.13626 D28 0.01491 0.00000 0.00000 0.00000 0.00000 0.01491 D29 -3.13691 0.00000 -0.00004 0.00000 -0.00004 -3.13695 D30 0.94371 0.00000 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0.00000 -0.00005 -0.03073 D49 -3.13920 0.00000 -0.00005 0.00000 -0.00005 -3.13925 D50 2.04202 0.00000 -0.00007 0.00000 -0.00007 2.04195 D51 -1.06649 0.00000 -0.00007 0.00000 -0.00007 -1.06657 D52 -2.13219 0.00000 -0.00006 0.00000 -0.00006 -2.13225 D53 1.04248 0.00000 -0.00006 -0.00001 -0.00006 1.04242 D54 1.00526 0.00000 0.00000 0.00001 0.00001 1.00527 D55 3.10225 0.00000 0.00000 0.00001 0.00001 3.10226 D56 -1.08954 0.00000 0.00002 0.00001 0.00003 -1.08951 D57 -1.13326 0.00000 0.00001 0.00001 0.00002 -1.13324 D58 0.96373 0.00000 0.00001 0.00001 0.00002 0.96376 D59 3.05513 0.00000 0.00003 0.00001 0.00004 3.05517 D60 3.08316 0.00000 -0.00001 0.00001 0.00000 3.08317 D61 -1.10302 0.00000 -0.00001 0.00001 0.00000 -1.10302 D62 0.98837 0.00000 0.00001 0.00001 0.00002 0.98839 D63 2.36829 0.00000 0.00000 0.00003 0.00003 2.36833 D64 -0.78809 0.00000 0.00002 0.00006 0.00007 -0.78801 D65 -1.76649 0.00000 -0.00001 0.00003 0.00002 -1.76647 D66 1.36032 0.00000 0.00001 0.00006 0.00006 1.36038 D67 0.30829 0.00000 0.00001 0.00003 0.00004 0.30833 D68 -2.84809 0.00000 0.00002 0.00006 0.00008 -2.84801 D69 -0.01462 0.00000 0.00001 0.00000 0.00001 -0.01462 D70 3.13808 0.00000 0.00005 0.00000 0.00005 3.13813 D71 3.10379 0.00000 -0.00001 0.00002 0.00001 3.10380 D72 -0.02669 0.00000 0.00003 0.00002 0.00006 -0.02664 D73 2.83213 0.00000 0.00004 0.00002 0.00006 2.83219 D74 -0.30761 0.00000 -0.00002 0.00003 0.00000 -0.30761 D75 -0.32109 0.00000 0.00000 0.00002 0.00001 -0.32107 D76 2.82236 0.00000 -0.00006 0.00002 -0.00004 2.82232 D77 3.13165 0.00000 -0.00005 0.00000 -0.00005 3.13160 D78 -0.02911 0.00000 -0.00004 0.00000 -0.00003 -0.02914 D79 -0.01178 0.00000 0.00001 -0.00001 0.00000 -0.01178 D80 3.11064 0.00000 0.00002 0.00000 0.00002 3.11066 D81 -3.13529 0.00000 0.00005 0.00001 0.00006 -3.13523 D82 0.00037 0.00000 0.00002 0.00002 0.00003 0.00040 D83 0.00812 0.00000 0.00000 0.00001 0.00001 0.00813 D84 -3.13941 0.00000 -0.00004 0.00002 -0.00002 -3.13943 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13903 0.00000 0.00002 0.00000 0.00002 3.13905 D87 -3.11539 0.00000 -0.00002 -0.00001 -0.00003 -3.11542 D88 0.01635 0.00000 0.00001 0.00000 0.00000 0.01636 D89 3.13866 0.00000 0.00008 0.00000 0.00008 3.13873 D90 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D91 0.00688 0.00000 0.00004 0.00000 0.00004 0.00693 D92 -3.13081 0.00000 -0.00003 0.00000 -0.00002 -3.13084 D93 3.14093 0.00000 -0.00007 0.00000 -0.00007 3.14087 D94 0.00214 0.00000 -0.00005 0.00000 -0.00005 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13983 0.00000 0.00002 -0.00001 0.00001 3.13984 D97 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D98 -3.13568 0.00000 0.00004 -0.00001 0.00002 -3.13566 D99 3.13874 0.00000 -0.00002 0.00000 -0.00002 3.13872 D100 0.00311 0.00000 0.00002 -0.00001 0.00001 0.00312 D101 -3.10885 0.00000 -0.00002 0.00000 -0.00002 -3.10887 D102 0.02627 0.00000 -0.00001 0.00001 0.00000 0.02627 D103 0.00144 0.00000 -0.00001 0.00000 -0.00002 0.00142 D104 3.13656 0.00000 0.00000 0.00001 0.00000 3.13656 D105 -0.02330 0.00000 0.00000 -0.00002 -0.00002 -0.02331 D106 3.10757 0.00000 0.00002 0.00000 0.00002 3.10759 D107 -3.13279 0.00000 0.00000 -0.00002 -0.00002 -3.13280 D108 -0.00192 0.00000 0.00002 0.00000 0.00002 -0.00190 D109 3.13966 0.00000 0.00003 0.00002 0.00005 3.13970 D110 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D111 0.00459 0.00000 0.00002 0.00001 0.00003 0.00461 D112 -3.13508 0.00000 -0.00002 0.00000 -0.00002 -3.13510 D113 -3.14069 0.00000 -0.00001 -0.00002 -0.00004 -3.14072 D114 0.00005 0.00000 -0.00003 -0.00001 -0.00004 0.00001 D115 -0.00103 0.00000 0.00002 -0.00001 0.00001 -0.00102 D116 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D117 0.00058 0.00000 -0.00002 0.00001 -0.00001 0.00057 D118 3.14123 0.00000 -0.00003 0.00002 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 -0.00001 0.00000 -3.14015 D120 0.00051 0.00000 -0.00001 0.00001 0.00000 0.00051 D121 3.13197 0.00000 0.00001 0.00002 0.00003 3.13200 D122 0.00092 0.00000 -0.00001 -0.00001 -0.00001 0.00091 D123 -0.00870 0.00000 0.00002 0.00000 0.00003 -0.00868 D124 -3.13976 0.00000 0.00001 -0.00002 -0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.076013D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992119 7.926165 6.673664 2 9 0 -2.014848 10.809361 2.836351 3 9 0 2.403552 9.481222 -0.007304 4 8 0 1.073298 8.394709 4.462027 5 7 0 1.118736 11.163782 5.087825 6 7 0 2.143228 10.900583 5.930171 7 7 0 2.713934 12.533153 4.472706 8 7 0 -0.509854 7.358272 6.485059 9 7 0 3.787449 4.284737 11.983368 10 6 0 3.070937 11.746257 5.522219 11 6 0 1.479671 12.132262 4.227450 12 6 0 -0.105600 10.394831 5.142208 13 6 0 -0.065313 9.168627 4.189073 14 6 0 -1.364301 8.316383 4.369051 15 6 0 -1.369660 7.100463 3.431373 16 6 0 -1.497296 7.857304 5.797599 17 6 0 -2.208366 7.236587 8.038608 18 6 0 -0.889757 7.008698 7.764405 19 6 0 2.997238 4.747698 11.271975 20 6 0 0.110854 6.432151 8.681607 21 6 0 -0.107465 6.402922 10.064219 22 6 0 0.833251 5.848510 10.917187 23 6 0 2.017899 5.320043 10.391893 24 6 0 2.251863 5.352280 9.013036 25 6 0 1.301865 5.905503 8.168697 26 6 0 0.057821 9.654021 2.747344 27 6 0 1.183255 9.331011 1.991467 28 6 0 1.306143 9.807531 0.696402 29 6 0 0.343050 10.607170 0.103604 30 6 0 -0.785377 10.935843 0.846450 31 6 0 -0.906451 10.458302 2.140038 32 1 0 4.037461 11.801850 6.002530 33 1 0 0.820477 12.508981 3.458648 34 1 0 0.916300 7.957417 5.317623 35 1 0 -2.220455 8.952064 4.132479 36 1 0 -2.756604 7.023019 8.943957 37 1 0 -1.010514 6.831423 10.484935 38 1 0 0.658979 5.831243 11.986843 39 1 0 3.171077 4.943661 8.609176 40 1 0 1.477167 5.927238 7.099621 41 1 0 1.959011 8.713471 2.423640 42 1 0 0.474346 10.962705 -0.911088 43 1 0 -1.570776 11.558121 0.434477 44 1 0 -0.944896 11.045767 4.894997 45 1 0 -0.214888 10.059200 6.173893 46 1 0 -0.487767 6.482550 3.612465 47 1 0 -2.263889 6.495570 3.598369 48 1 0 -1.362030 7.422344 2.387619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898250 0.000000 3 F 8.727359 5.419647 0.000000 4 O 4.651718 4.243821 4.788006 0.000000 5 N 5.467740 3.874803 5.517435 2.839271 0.000000 6 N 5.980947 5.183593 6.110316 3.095093 1.352185 7 N 7.656866 5.292494 5.429651 4.451800 2.190480 8 N 2.553373 5.242909 7.426010 2.770059 4.368807 9 N 9.349625 12.645366 13.141340 8.990498 10.099099 10 C 7.258069 5.827252 6.012604 4.043197 2.083042 11 C 6.608489 3.987090 5.080818 3.766892 1.344794 12 C 4.095322 3.022258 5.800689 2.419284 1.446804 13 C 4.035232 2.884883 4.878789 1.403527 2.488046 14 C 2.848386 2.997886 5.891184 2.440628 3.845750 15 C 3.718414 3.811331 5.632907 2.950485 5.044453 16 C 1.733992 4.213252 7.179876 2.946270 4.275535 17 C 1.718388 6.313925 9.541743 4.990240 5.932925 18 C 2.539958 6.324285 8.795381 4.084154 5.335059 19 C 8.192650 11.533626 12.246667 7.961007 9.107065 20 C 3.986522 7.605629 9.489492 4.752135 6.026561 21 C 4.705036 8.677378 10.826667 6.061846 6.995274 22 C 6.079275 9.900587 11.619249 6.943331 7.893990 23 C 6.761463 10.172605 11.207473 6.746047 7.942980 24 C 6.292606 9.280948 9.921578 5.599739 7.103859 25 C 4.975590 7.967579 8.991467 4.470771 6.097115 26 C 5.263421 2.374592 3.622209 2.357371 2.980398 27 C 6.428865 3.623149 2.346651 2.644318 3.598700 28 C 7.598832 4.075784 1.343870 4.028674 4.599905 29 C 7.840716 3.615034 2.350686 4.942075 5.074837 30 C 6.919848 2.342499 3.607504 4.794208 4.654768 31 C 5.596025 1.355226 4.064711 3.683674 3.645344 32 H 8.055206 6.902186 6.646283 4.771585 3.124543 33 H 6.773066 3.363782 4.866853 4.242396 2.133714 34 H 4.137096 4.783505 5.734871 0.973610 3.220957 35 H 2.847025 2.274154 6.228905 3.356793 4.117595 36 H 2.454663 7.224226 10.620501 6.052882 6.858130 37 H 4.432945 8.679489 11.347439 6.562131 7.240984 38 H 6.778575 10.754651 12.658019 7.960268 8.731770 39 H 7.115232 9.727578 9.768433 5.788718 7.436527 40 H 4.914434 7.362388 7.999835 3.634339 5.621138 41 H 6.572384 4.511611 2.587769 2.245243 3.715907 42 H 8.874988 4.501433 2.594889 5.985291 6.036773 43 H 7.357906 2.554768 4.505991 5.763633 5.389121 44 H 4.133606 2.332104 6.139418 3.359863 2.075979 45 H 3.537318 3.865461 6.737765 2.713013 2.044065 46 H 4.210313 4.653560 5.518559 2.610561 5.164444 47 H 3.469058 4.387652 6.610598 3.935664 5.954229 48 H 4.613156 3.478422 4.914696 3.343574 5.238671 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460348 6.420418 0.000000 9 N 9.116691 11.207089 7.625275 0.000000 10 C 1.319937 1.359461 5.744870 9.896166 0.000000 11 C 2.203770 1.320708 5.643225 11.272256 2.087475 12 C 2.435959 3.601448 3.344751 9.964464 3.472916 13 C 3.302839 4.373179 2.957458 9.972321 4.272881 14 C 4.627952 5.867188 2.474984 10.038551 5.724086 15 C 5.746763 6.875626 3.182881 10.375967 6.758249 16 C 4.746845 6.430658 1.302565 8.885690 6.005709 17 C 6.066856 8.062153 2.305052 7.760435 7.385146 18 C 5.264046 7.371667 1.379585 6.862643 6.569548 19 C 8.192814 10.340389 6.483005 1.159674 9.057867 20 C 5.627417 7.855768 2.463290 5.387983 6.854454 21 C 6.510370 8.763848 3.726258 4.831169 7.699560 22 C 7.218712 9.473793 4.871043 3.508478 8.300382 23 C 7.145985 9.356826 5.080085 2.595372 8.131349 24 C 6.348190 8.508410 4.247558 3.510063 7.330732 25 C 5.538024 7.718810 2.868361 4.832879 6.651907 26 C 4.004151 4.280329 4.423034 11.315629 4.599593 27 C 4.347240 4.330501 5.191405 11.492814 4.675785 28 C 5.411821 4.865322 6.542573 12.808346 5.491964 29 C 6.105376 5.331000 7.211502 13.891214 6.172542 30 C 5.867043 5.286427 6.683475 13.754231 6.114797 31 C 4.884799 4.780537 5.352260 12.531430 5.377507 32 H 2.098961 2.151020 6.376228 9.609366 1.080721 33 H 3.231879 2.148041 6.120355 12.211141 3.147164 34 H 3.246966 4.988259 1.937988 8.134139 4.363442 35 H 5.105894 6.106403 3.316770 10.932306 6.143104 36 H 6.937345 8.959936 3.347605 7.717567 8.244847 37 H 6.873865 9.084500 4.065371 5.634834 8.089647 38 H 8.036446 10.276219 5.828174 3.489845 9.088250 39 H 6.611993 8.655620 4.887890 3.492744 7.470920 40 H 5.152223 7.215842 2.524637 5.646786 6.236127 41 H 4.136805 4.399835 4.942366 10.693234 4.476088 42 H 7.042148 6.038816 8.286349 14.894257 6.981667 43 H 6.665496 5.967975 7.441360 14.662522 6.889558 44 H 3.260241 3.972113 4.039205 10.878953 4.124440 45 H 2.515559 4.194339 2.734747 9.116639 3.750664 46 H 5.640293 6.899326 3.003194 9.652972 6.634617 47 H 6.653129 7.873729 3.486241 10.574246 7.728602 48 H 6.077389 6.861592 4.185610 11.333142 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342392 1.553598 0.000000 14 C 4.761214 2.549911 1.563996 0.000000 15 C 5.837074 3.921437 2.559831 1.535490 0.000000 16 C 5.440861 2.967389 2.521408 1.506383 2.487594 17 C 7.217630 4.773391 4.810860 3.917148 4.684929 18 C 6.661468 4.353931 4.257699 3.669286 4.360492 19 C 10.317952 8.893355 8.893331 8.911167 9.277949 20 C 7.362367 5.317615 5.263288 4.931992 5.495772 21 C 8.331399 6.337313 6.493708 6.138070 6.787808 22 C 9.200868 7.409511 7.556329 7.334692 7.903012 23 C 9.203064 7.604073 7.591202 7.529406 7.943191 24 C 8.334643 6.779990 6.573008 6.590079 6.879428 25 C 7.371403 5.594163 5.324900 5.230496 5.568412 26 C 3.217772 2.512147 1.526221 2.538038 3.004372 27 C 3.596456 3.566515 2.532738 3.629382 3.683212 28 C 4.231168 4.701396 3.806289 4.779450 4.687025 29 C 4.541357 5.062994 4.350543 5.133887 5.128784 30 C 4.241819 4.382731 3.848983 4.427804 4.661905 31 C 3.585109 3.107799 2.563068 3.125051 3.627285 32 H 3.130874 4.459239 5.201465 6.632930 7.612545 33 H 1.080514 2.856855 3.532153 4.814558 5.835196 34 H 4.351459 2.648780 1.924635 2.495954 3.085113 35 H 4.879920 2.752044 2.166735 1.092272 2.154954 36 H 8.142225 5.731513 5.869890 4.953894 5.684909 37 H 8.570650 6.485482 6.781874 6.303515 7.067822 38 H 10.029185 8.261957 8.512811 8.264401 8.883825 39 H 8.586988 7.243738 6.918228 7.065661 7.216629 40 H 6.837521 5.127963 4.621378 4.608466 4.789250 41 H 3.895078 3.805286 2.724299 3.871266 3.833715 42 H 5.364990 6.107472 5.433377 6.185751 6.097068 43 H 4.901174 5.065838 4.698201 5.102193 5.375179 44 H 2.739455 1.090527 2.189897 2.811060 4.229426 45 H 3.310250 1.090397 2.180597 2.759713 4.196312 46 H 6.014006 4.218070 2.779560 2.168796 1.091946 47 H 6.795755 4.716555 3.511112 2.172227 1.092442 48 H 5.800309 4.242884 2.824220 2.173795 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431672 0.000000 18 C 2.226558 1.365961 0.000000 19 C 7.735585 6.614193 5.702973 0.000000 20 C 3.596486 2.537587 1.474751 4.228310 0.000000 21 C 4.717086 3.035109 2.503615 3.719896 1.400048 22 C 5.973012 4.411849 3.775556 2.453672 2.420808 23 C 6.316789 5.203116 4.267284 1.435698 2.792612 24 C 5.538084 4.939005 3.764649 2.454366 2.420720 25 C 4.155350 3.756385 2.486704 3.720906 1.399621 26 C 3.866605 6.243161 5.750351 10.265550 6.752683 27 C 4.883012 7.242763 6.558760 10.508336 7.369627 28 C 6.138800 8.536364 7.912781 11.845018 8.751308 29 C 6.585607 8.990820 8.553169 12.888392 9.542895 30 C 5.873509 8.211975 7.955593 12.700114 9.081638 31 C 4.526814 6.845989 6.597996 11.456093 7.748350 32 H 6.799630 7.999850 7.096195 8.866238 7.171427 33 H 5.699198 7.612363 7.191492 11.226036 8.044298 34 H 2.462893 4.205579 3.185695 7.077211 3.780419 35 H 2.119925 4.266245 4.328778 9.791498 5.699082 36 H 3.490194 1.079738 2.208317 6.610859 2.939434 37 H 4.822915 2.753820 2.728973 4.585130 2.160759 38 H 6.860115 5.077915 4.649082 2.674427 3.403838 39 H 6.179643 5.875497 4.633400 2.675653 3.403794 40 H 3.777280 4.022343 2.685857 4.594614 2.150448 41 H 4.905372 7.146753 6.288521 9.751836 6.912470 42 H 7.650972 10.058725 9.631154 13.907492 10.614982 43 H 6.516481 8.769549 8.653836 13.590438 9.854877 44 H 3.359484 5.097892 4.953228 9.791422 6.061227 45 H 2.575755 3.926610 3.505815 8.032450 4.421563 46 H 2.771986 4.808302 4.204407 8.592035 5.104614 47 H 2.697888 4.501989 4.416718 9.466718 5.610948 48 H 3.440270 5.717033 5.413315 10.251280 6.539431 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407731 1.399501 0.000000 24 C 2.788416 2.425798 1.398937 0.000000 25 C 2.413844 2.788735 2.407918 1.386168 0.000000 26 C 8.008347 9.045968 9.003577 7.910606 6.707466 27 C 8.683835 9.587429 9.346211 8.140925 7.064442 28 C 10.067057 10.970957 10.707319 9.482091 8.429770 29 C 10.820930 11.824497 11.687931 10.518337 9.384601 30 C 10.294377 11.398274 11.424144 10.348629 9.125580 31 C 8.937401 10.065539 10.151189 9.126035 7.870792 32 H 7.926295 8.358413 8.084489 7.338151 6.851473 33 H 9.043152 9.999592 10.059053 9.171612 8.125406 34 H 5.098502 5.984104 5.823872 4.714504 3.533785 35 H 6.793261 8.061602 8.386626 7.535245 6.162737 36 H 2.942354 4.261475 5.271862 5.280236 4.280308 37 H 1.084487 2.133642 3.385884 3.872655 3.401380 38 H 2.147262 1.083897 2.156815 3.407376 3.872603 39 H 3.872394 3.407506 2.156285 1.083986 2.147817 40 H 3.395023 3.872291 3.391185 2.142869 1.083572 41 H 8.245447 9.034139 8.660940 7.402939 6.428235 42 H 11.899054 12.891543 12.727120 11.537966 10.426053 43 H 11.020403 12.176461 12.285860 11.256852 10.001116 44 H 6.998440 8.151077 8.472186 7.719670 6.495180 45 H 5.339901 6.428634 6.725806 6.025005 4.851080 46 H 6.463443 7.450239 7.320549 6.160296 4.928997 47 H 6.816595 7.973460 8.115882 7.142671 5.826721 48 H 7.844957 8.947052 8.939351 7.825698 6.543547 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405875 1.385411 0.000000 29 C 2.824750 2.428694 1.385056 0.000000 30 C 2.442836 2.786047 2.381188 1.390393 0.000000 31 C 1.394815 2.379018 2.720874 2.393842 1.384223 32 H 5.571979 5.508191 6.292249 7.062101 7.113009 33 H 3.039473 3.519051 3.894059 3.886019 3.446318 34 H 3.197153 3.608509 4.993053 5.876717 5.635434 35 H 2.757152 4.038908 4.997533 5.053986 4.097904 36 H 7.296655 8.317838 9.606330 10.030247 9.206821 37 H 8.305343 9.121380 10.489971 11.129261 10.478423 38 H 10.017153 10.603338 11.987649 12.810959 12.339022 39 H 8.138853 8.185008 9.473500 10.602728 10.574483 40 H 5.903030 6.145347 7.489134 8.493070 8.325105 41 H 2.145680 1.081632 2.146289 3.402939 3.867574 42 H 3.907720 3.404380 2.147170 1.083163 2.162536 43 H 3.409880 3.868969 3.377844 2.162525 1.083422 44 H 2.748602 3.987468 4.922255 4.980825 4.053179 45 H 3.461181 4.469647 5.690323 6.120456 5.429145 46 H 3.332316 3.678815 4.772529 5.478582 5.250831 47 H 4.011283 4.743908 5.668829 5.992894 5.429096 48 H 2.669412 3.205998 3.958342 4.274008 3.879743 31 32 33 34 35 31 C 0.000000 32 H 6.416091 0.000000 33 H 2.987690 4.161773 0.000000 34 H 4.435526 4.999041 4.917489 0.000000 35 H 2.822266 7.126001 4.727894 3.497588 0.000000 36 H 7.843313 8.811841 8.542828 5.245343 5.211429 37 H 9.099582 8.383266 9.217153 5.628640 6.805496 38 H 10.991807 9.103531 10.832745 7.004664 8.928701 39 H 9.428004 7.387827 9.449197 5.000107 8.073211 40 H 7.128088 6.501521 7.550315 2.758933 5.623692 41 H 3.366859 5.163961 4.095533 3.167649 4.521614 42 H 3.386797 7.822919 4.648157 6.929929 6.061534 43 H 2.135385 7.906639 3.970873 6.557113 4.570431 44 H 2.817160 5.159668 2.705667 3.630505 2.567505 45 H 4.112119 4.598768 3.800785 2.535798 3.068456 46 H 4.260275 7.381399 6.168714 2.655975 3.061228 47 H 4.435383 8.581586 6.759730 3.899543 2.514264 48 H 3.079918 7.835953 5.637758 3.749936 2.474161 36 37 38 39 40 36 H 0.000000 37 H 2.336697 0.000000 38 H 4.727123 2.458311 0.000000 39 H 6.290725 4.956594 4.301984 0.000000 40 H 4.746276 4.297262 4.956167 2.472957 0.000000 41 H 8.222480 8.794581 10.072346 7.344483 5.464436 42 H 11.094236 12.212356 13.882457 11.581739 9.514884 43 H 9.715173 11.120579 13.085339 11.535249 9.242345 44 H 5.988227 7.000887 8.947511 8.244517 6.076684 45 H 4.832388 5.443955 7.240832 6.600311 4.559948 46 H 5.819324 6.901146 8.477584 6.381414 4.040989 47 H 5.394097 7.007749 8.907917 7.553507 5.155314 48 H 6.714899 8.126456 9.937866 8.087070 5.700820 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950576 2.519442 0.000000 44 H 4.469886 5.977606 4.533263 0.000000 45 H 4.538856 7.175536 6.084907 1.772513 0.000000 46 H 3.518101 6.438943 6.085552 4.762017 4.407698 47 H 4.912429 6.912918 6.009996 4.911750 4.850896 48 H 3.563372 5.175703 4.578536 4.426076 4.754453 46 47 48 46 H 0.000000 47 H 1.776225 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321902 0.0729809 0.0655228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5438996210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5014460391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000015 0.000012 -0.000035 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3095 1538. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2802 2683. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000000016 0.000001227 0.000001719 2 9 0.000000831 0.000002366 0.000001253 3 9 0.000000275 0.000000399 -0.000000927 4 8 0.000000143 -0.000000667 -0.000000420 5 7 -0.000000219 -0.000002586 0.000001320 6 7 0.000003364 -0.000000252 0.000000747 7 7 0.000005180 -0.000002077 0.000003185 8 7 0.000000242 -0.000000130 -0.000000287 9 7 -0.000000541 -0.000003133 -0.000001518 10 6 0.000002300 0.000000638 -0.000001782 11 6 -0.000001068 0.000000357 -0.000001366 12 6 -0.000000692 0.000000739 0.000000567 13 6 -0.000000051 0.000002583 -0.000000679 14 6 -0.000002839 -0.000000687 -0.000001547 15 6 -0.000002035 0.000001621 -0.000000363 16 6 0.000000726 0.000001893 0.000003808 17 6 -0.000001672 0.000002214 0.000000164 18 6 -0.000000102 0.000000236 -0.000002540 19 6 0.000001234 -0.000002543 -0.000000804 20 6 0.000002341 -0.000000689 -0.000001208 21 6 -0.000001074 -0.000000821 -0.000000851 22 6 -0.000000665 -0.000001076 0.000000936 23 6 0.000000692 -0.000001929 -0.000002423 24 6 -0.000000682 -0.000001106 -0.000002255 25 6 -0.000000849 -0.000000691 0.000000285 26 6 0.000000254 0.000000788 -0.000001254 27 6 -0.000000955 0.000001056 -0.000001649 28 6 -0.000002666 -0.000000021 0.000002106 29 6 -0.000000266 0.000000053 0.000000506 30 6 0.000000310 0.000002080 -0.000001141 31 6 0.000000043 -0.000001394 0.000002725 32 1 -0.000000158 -0.000002228 -0.000001150 33 1 0.000001161 0.000000197 0.000000337 34 1 0.000000076 -0.000000968 0.000001287 35 1 0.000001046 0.000000151 0.000001263 36 1 0.000000044 0.000000253 -0.000000164 37 1 0.000001336 -0.000000612 -0.000000085 38 1 0.000000494 -0.000001417 -0.000000778 39 1 -0.000001496 -0.000001653 -0.000000914 40 1 -0.000001641 -0.000001306 -0.000000288 41 1 -0.000000993 0.000000221 -0.000000604 42 1 -0.000000598 0.000001358 0.000000425 43 1 -0.000000214 0.000002698 0.000001166 44 1 0.000001785 -0.000000588 0.000001118 45 1 0.000000615 0.000000975 0.000000575 46 1 -0.000000586 0.000000368 -0.000000174 47 1 -0.000001092 0.000002432 0.000000603 48 1 -0.000001322 0.000001671 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005180 RMS 0.000001428 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 0.000002823 RMS 0.000000650 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= -2.75D-09 DEPred=-3.08D-09 R= 8.94D-01 Trust test= 8.94D-01 RLast= 4.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00031 0.00206 0.00214 0.00392 Eigenvalues --- 0.00544 0.00672 0.00787 0.00882 0.00980 Eigenvalues --- 0.01313 0.01449 0.01528 0.01688 0.01729 Eigenvalues --- 0.01850 0.01946 0.01997 0.02028 0.02063 Eigenvalues --- 0.02128 0.02139 0.02196 0.02236 0.02258 Eigenvalues --- 0.02338 0.02365 0.02495 0.02590 0.02723 Eigenvalues --- 0.02907 0.03119 0.03486 0.04013 0.04154 Eigenvalues --- 0.04268 0.04545 0.04749 0.04984 0.05310 Eigenvalues --- 0.05357 0.05471 0.05632 0.05668 0.06252 Eigenvalues --- 0.06346 0.07146 0.07640 0.07932 0.10248 Eigenvalues --- 0.11175 0.11715 0.13208 0.13572 0.13872 Eigenvalues --- 0.14117 0.14601 0.14677 0.14842 0.15255 Eigenvalues --- 0.15306 0.15671 0.15722 0.15907 0.16065 Eigenvalues --- 0.16128 0.16742 0.16951 0.18532 0.19177 Eigenvalues --- 0.20136 0.20482 0.20554 0.20982 0.21362 Eigenvalues --- 0.21931 0.22223 0.22542 0.22997 0.23081 Eigenvalues --- 0.23917 0.24334 0.24705 0.24758 0.26186 Eigenvalues --- 0.26808 0.27664 0.28264 0.28477 0.29804 Eigenvalues --- 0.30228 0.30663 0.31273 0.32616 0.33277 Eigenvalues --- 0.33580 0.34015 0.34354 0.34547 0.34891 Eigenvalues --- 0.35203 0.35316 0.35487 0.35522 0.35601 Eigenvalues --- 0.35700 0.35774 0.35968 0.36242 0.36408 Eigenvalues --- 0.36660 0.37446 0.37723 0.38312 0.39301 Eigenvalues --- 0.39617 0.40528 0.41353 0.42811 0.43503 Eigenvalues --- 0.44328 0.45065 0.45730 0.45981 0.46935 Eigenvalues --- 0.47673 0.48270 0.49247 0.49586 0.50532 Eigenvalues --- 0.51299 0.51445 0.52254 0.52761 0.57754 Eigenvalues --- 0.59072 0.64389 1.22230 Eigenvalue 1 is 1.14D-10 Eigenvector: D63 D64 D65 D67 D66 1 -0.33496 -0.29389 -0.29284 -0.28280 -0.25178 D68 A84 D11 D13 D93 1 -0.24174 -0.19509 -0.15665 -0.14497 -0.13417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-2.14597791D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.19144 0.02278 0.00374 0.60070 0.18134 Iteration 1 RMS(Cart)= 0.00059388 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00002 -0.00002 3.27675 R2 3.24728 0.00000 0.00000 0.00002 0.00001 3.24729 R3 2.56101 0.00000 0.00000 0.00002 0.00002 2.56103 R4 2.53955 0.00000 0.00000 -0.00006 -0.00006 2.53949 R5 2.65228 0.00000 0.00000 -0.00005 -0.00004 2.65224 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 -0.00003 -0.00003 2.55523 R8 2.54129 0.00000 0.00000 -0.00003 -0.00002 2.54127 R9 2.73406 0.00000 0.00000 0.00002 0.00002 2.73408 R10 2.49432 0.00000 0.00000 -0.00001 -0.00001 2.49431 R11 2.56901 0.00000 -0.00001 0.00009 0.00008 2.56909 R12 2.49578 0.00000 0.00001 -0.00004 -0.00003 2.49574 R13 2.46149 0.00000 0.00000 -0.00003 -0.00003 2.46146 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19146 R16 2.04227 0.00000 0.00000 0.00003 0.00003 2.04230 R17 2.04188 0.00000 0.00000 -0.00006 -0.00006 2.04182 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R20 2.06055 0.00000 0.00000 -0.00001 -0.00001 2.06055 R21 2.95552 0.00000 0.00000 0.00007 0.00007 2.95560 R22 2.88414 0.00000 0.00000 -0.00003 -0.00003 2.88411 R23 2.90166 0.00000 -0.00001 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 -0.00006 -0.00006 2.84659 R25 2.06409 0.00000 0.00000 -0.00002 -0.00002 2.06407 R26 2.06348 0.00000 0.00000 -0.00006 -0.00005 2.06342 R27 2.06442 0.00000 0.00000 0.00003 0.00002 2.06444 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00001 0.00002 2.58131 R30 2.04041 0.00000 0.00000 0.00002 0.00002 2.04042 R31 2.78687 0.00000 0.00000 0.00000 0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00002 0.00002 2.71310 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 -0.00002 -0.00002 2.64488 R35 2.61839 0.00000 0.00000 -0.00003 -0.00003 2.61836 R36 2.04938 0.00000 0.00000 0.00002 0.00002 2.04941 R37 2.64467 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 -0.00001 -0.00001 2.64360 R40 2.61948 0.00000 0.00000 -0.00004 -0.00004 2.61944 R41 2.04844 0.00000 0.00000 -0.00002 -0.00002 2.04841 R42 2.04765 0.00000 0.00000 0.00001 0.00000 2.04766 R43 2.63364 0.00000 0.00000 -0.00005 -0.00005 2.63358 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63583 R45 2.61805 0.00000 0.00000 -0.00003 -0.00003 2.61802 R46 2.04399 0.00000 0.00000 -0.00002 -0.00002 2.04396 R47 2.61738 0.00000 0.00000 -0.00001 -0.00001 2.61736 R48 2.62746 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00001 2.04689 R50 2.61580 0.00000 0.00000 0.00001 0.00002 2.61582 R51 2.04737 0.00000 0.00000 0.00002 0.00002 2.04739 A1 1.56298 0.00000 0.00000 -0.00002 -0.00002 1.56296 A2 1.86267 0.00000 0.00001 0.00009 0.00010 1.86277 A3 1.91281 0.00000 0.00000 0.00003 0.00003 1.91284 A4 2.11097 0.00000 0.00001 -0.00004 -0.00004 2.11093 A5 2.25742 0.00000 0.00000 0.00001 0.00001 2.25743 A6 1.78776 0.00000 0.00000 0.00003 0.00003 1.78780 A7 1.78552 0.00000 0.00000 0.00005 0.00005 1.78557 A8 1.95816 0.00000 0.00000 0.00001 0.00001 1.95817 A9 2.00963 0.00000 0.00000 -0.00008 -0.00008 2.00955 A10 2.12254 0.00000 0.00000 0.00008 0.00007 2.12261 A11 2.15099 0.00000 0.00000 0.00001 0.00001 2.15100 A12 1.92903 0.00000 0.00000 -0.00003 -0.00003 1.92900 A13 2.14428 0.00000 0.00000 0.00004 0.00004 2.14432 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95463 0.00000 0.00000 0.00001 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00005 0.00005 1.90241 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 -0.00003 -0.00004 1.93046 A19 1.91785 0.00000 0.00001 -0.00007 -0.00006 1.91778 A20 1.89766 0.00000 0.00000 0.00005 0.00005 1.89771 A21 1.91446 0.00000 0.00000 0.00009 0.00009 1.91454 A22 1.92937 0.00000 0.00000 -0.00007 -0.00007 1.92930 A23 1.86882 0.00000 0.00000 0.00003 0.00004 1.86885 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 -0.00004 -0.00004 1.90771 A26 1.92732 0.00000 0.00000 -0.00001 -0.00001 1.92731 A27 1.94350 0.00000 0.00000 0.00006 0.00005 1.94355 A28 1.92679 0.00000 0.00000 -0.00006 -0.00007 1.92673 A29 1.88490 0.00000 0.00000 -0.00003 -0.00003 1.88486 A30 1.91503 0.00000 0.00000 0.00009 0.00010 1.91513 A31 1.90272 0.00000 0.00000 0.00000 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 -0.00005 -0.00005 1.88968 A33 1.92199 0.00000 0.00000 0.00008 0.00008 1.92207 A34 1.92621 0.00000 0.00000 -0.00009 -0.00009 1.92611 A35 1.92854 0.00000 -0.00001 0.00000 0.00000 1.92854 A36 1.89907 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00001 1.89122 A39 1.98459 0.00000 0.00000 0.00002 0.00003 1.98461 A40 2.14496 0.00000 0.00000 0.00001 0.00000 2.14496 A41 2.15356 0.00000 0.00000 -0.00003 -0.00003 2.15353 A42 1.92600 0.00000 0.00000 0.00001 0.00001 1.92602 A43 2.11042 0.00000 0.00000 -0.00002 -0.00002 2.11040 A44 2.24653 0.00000 0.00000 0.00001 0.00001 2.24653 A45 1.99293 0.00000 0.00000 -0.00003 -0.00003 1.99291 A46 2.08170 0.00000 0.00000 0.00006 0.00005 2.08176 A47 2.20850 0.00000 0.00000 -0.00003 -0.00003 2.20847 A48 2.11361 0.00000 0.00000 -0.00006 -0.00006 2.11356 A49 2.09042 0.00000 0.00000 0.00006 0.00006 2.09048 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 -0.00002 -0.00002 2.09982 A53 2.07673 0.00000 0.00000 0.00002 0.00002 2.07674 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00002 0.00002 2.09988 A56 2.09497 0.00000 0.00000 -0.00002 -0.00002 2.09495 A57 2.09193 0.00000 0.00000 -0.00003 -0.00003 2.09190 A58 2.09359 0.00000 0.00000 0.00005 0.00005 2.09364 A59 2.09766 0.00000 0.00000 -0.00002 -0.00002 2.09764 A60 2.08858 0.00000 0.00000 0.00002 0.00002 2.08860 A61 2.09481 0.00000 0.00000 -0.00004 -0.00004 2.09477 A62 2.09980 0.00000 0.00000 0.00002 0.00002 2.09982 A63 2.10615 0.00000 0.00000 -0.00001 0.00000 2.10615 A64 2.08482 0.00000 0.00000 -0.00002 -0.00002 2.08480 A65 2.09220 0.00000 0.00000 0.00002 0.00003 2.09223 A66 2.09877 0.00000 0.00000 0.00005 0.00005 2.09882 A67 2.13994 0.00000 0.00000 -0.00007 -0.00007 2.13987 A68 2.04403 0.00000 0.00000 0.00001 0.00001 2.04405 A69 2.09314 0.00000 0.00000 -0.00001 -0.00001 2.09313 A70 2.08839 0.00000 0.00000 0.00003 0.00003 2.08842 A71 2.10164 0.00000 0.00000 -0.00002 -0.00002 2.10162 A72 2.06964 0.00000 0.00000 0.00004 0.00004 2.06968 A73 2.07589 0.00000 0.00000 -0.00005 -0.00006 2.07583 A74 2.13765 0.00000 0.00000 0.00001 0.00002 2.13767 A75 2.06252 0.00000 0.00000 0.00001 0.00001 2.06253 A76 2.10152 0.00000 0.00000 -0.00001 -0.00001 2.10151 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 -0.00003 -0.00003 2.08139 A79 2.11877 0.00000 0.00000 0.00000 0.00001 2.11877 A80 2.08300 0.00000 0.00000 0.00003 0.00003 2.08302 A81 2.08412 0.00000 0.00000 0.00003 0.00003 2.08415 A82 2.05141 0.00000 0.00000 -0.00003 -0.00003 2.05138 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14094 0.00000 -0.00001 -0.00043 -0.00044 3.14050 A85 3.14257 0.00000 0.00001 -0.00007 -0.00006 3.14251 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 D2 3.12814 0.00000 -0.00002 0.00007 0.00004 3.12818 D3 0.00819 0.00000 0.00000 0.00003 0.00004 0.00822 D4 -3.11233 0.00000 0.00002 0.00022 0.00024 -3.11210 D5 1.24831 0.00000 0.00000 -0.00013 -0.00013 1.24818 D6 -0.86634 0.00000 0.00000 -0.00014 -0.00014 -0.86647 D7 -2.96655 0.00000 0.00000 -0.00011 -0.00011 -2.96666 D8 0.00555 0.00000 0.00000 0.00012 0.00012 0.00567 D9 3.08553 0.00000 0.00000 0.00011 0.00010 3.08563 D10 -0.00683 0.00000 0.00000 -0.00012 -0.00012 -0.00695 D11 3.14111 0.00000 0.00000 -0.00030 -0.00030 3.14080 D12 -3.08009 0.00000 0.00000 -0.00010 -0.00010 -3.08019 D13 0.06785 0.00000 0.00000 -0.00029 -0.00028 0.06757 D14 -1.59132 0.00000 0.00000 0.00000 0.00000 -1.59132 D15 2.55001 0.00000 0.00000 0.00001 0.00001 2.55002 D16 0.50559 0.00000 0.00000 -0.00008 -0.00007 0.50552 D17 1.47519 0.00000 -0.00001 -0.00001 -0.00002 1.47517 D18 -0.66666 0.00000 -0.00001 0.00000 -0.00001 -0.66667 D19 -2.71108 0.00000 0.00000 -0.00009 -0.00009 -2.71117 D20 -0.00269 0.00000 0.00000 -0.00008 -0.00008 -0.00277 D21 3.13201 0.00000 0.00000 0.00015 0.00015 3.13216 D22 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00120 D23 -3.13579 0.00000 0.00000 -0.00022 -0.00022 -3.13601 D24 0.00477 0.00000 0.00000 0.00006 0.00006 0.00483 D25 3.13972 0.00000 0.00000 0.00025 0.00025 3.13997 D26 -0.00819 0.00000 0.00000 -0.00001 -0.00001 -0.00820 D27 -3.13626 0.00000 0.00002 -0.00009 -0.00007 -3.13633 D28 0.01491 0.00000 0.00000 0.00004 0.00004 0.01495 D29 -3.13695 0.00000 0.00000 -0.00008 -0.00008 -3.13703 D30 0.94367 0.00000 0.00001 -0.00003 -0.00002 0.94365 D31 3.06663 0.00000 0.00001 -0.00006 -0.00005 3.06658 D32 -1.10041 0.00000 0.00001 -0.00010 -0.00009 -1.10050 D33 3.06947 0.00000 0.00001 0.00001 0.00002 3.06949 D34 -1.09076 0.00000 0.00001 -0.00002 -0.00001 -1.09077 D35 1.02539 0.00000 0.00001 -0.00006 -0.00005 1.02534 D36 -1.11840 0.00000 0.00001 0.00001 0.00002 -1.11838 D37 1.00456 0.00000 0.00001 -0.00002 -0.00002 1.00454 D38 3.12071 0.00000 0.00001 -0.00006 -0.00005 3.12065 D39 -1.03819 0.00000 0.00000 0.00005 0.00006 -1.03813 D40 1.09354 0.00000 0.00001 0.00016 0.00017 1.09371 D41 -3.12669 0.00000 0.00001 0.00005 0.00005 -3.12664 D42 3.13099 0.00000 0.00001 -0.00001 0.00000 3.13099 D43 -1.02046 0.00000 0.00001 0.00010 0.00011 -1.02035 D44 1.04249 0.00000 0.00001 -0.00002 -0.00001 1.04249 D45 1.02666 0.00000 0.00000 0.00005 0.00005 1.02671 D46 -3.12480 0.00000 0.00001 0.00016 0.00017 -3.12464 D47 -1.06184 0.00000 0.00000 0.00004 0.00005 -1.06180 D48 -0.03073 0.00000 0.00000 0.00001 0.00001 -0.03073 D49 -3.13925 0.00000 0.00000 0.00013 0.00013 -3.13912 D50 2.04195 0.00000 0.00000 0.00010 0.00011 2.04206 D51 -1.06657 0.00000 0.00001 0.00023 0.00023 -1.06633 D52 -2.13225 0.00000 0.00000 0.00007 0.00007 -2.13218 D53 1.04242 0.00000 0.00001 0.00019 0.00020 1.04262 D54 1.00527 0.00000 -0.00001 0.00011 0.00010 1.00537 D55 3.10226 0.00000 -0.00001 0.00011 0.00010 3.10236 D56 -1.08951 0.00000 -0.00001 0.00006 0.00004 -1.08946 D57 -1.13324 0.00000 -0.00001 0.00009 0.00008 -1.13316 D58 0.96376 0.00000 -0.00001 0.00008 0.00008 0.96383 D59 3.05517 0.00000 -0.00001 0.00003 0.00002 3.05519 D60 3.08317 0.00000 -0.00001 0.00010 0.00009 3.08326 D61 -1.10302 0.00000 -0.00001 0.00009 0.00009 -1.10294 D62 0.98839 0.00000 -0.00001 0.00005 0.00003 0.98842 D63 2.36833 0.00000 -0.00002 -0.00067 -0.00069 2.36763 D64 -0.78801 0.00000 -0.00005 -0.00058 -0.00063 -0.78864 D65 -1.76647 0.00000 -0.00002 -0.00058 -0.00060 -1.76707 D66 1.36038 0.00000 -0.00005 -0.00049 -0.00054 1.35984 D67 0.30833 0.00000 -0.00002 -0.00056 -0.00059 0.30774 D68 -2.84801 0.00000 -0.00005 -0.00048 -0.00052 -2.84853 D69 -0.01462 0.00000 0.00000 -0.00005 -0.00005 -0.01467 D70 3.13813 0.00000 0.00000 0.00008 0.00008 3.13821 D71 3.10380 0.00000 -0.00002 -0.00025 -0.00027 3.10353 D72 -0.02664 0.00000 -0.00002 -0.00012 -0.00014 -0.02678 D73 2.83219 0.00000 -0.00002 -0.00015 -0.00016 2.83203 D74 -0.30761 0.00000 -0.00002 -0.00012 -0.00014 -0.30775 D75 -0.32107 0.00000 -0.00001 -0.00028 -0.00030 -0.32137 D76 2.82232 0.00000 -0.00002 -0.00025 -0.00027 2.82205 D77 3.13160 0.00000 0.00000 -0.00014 -0.00014 3.13146 D78 -0.02914 0.00000 0.00000 -0.00007 -0.00007 -0.02921 D79 -0.01178 0.00000 0.00001 -0.00017 -0.00016 -0.01194 D80 3.11066 0.00000 0.00000 -0.00010 -0.00009 3.11057 D81 -3.13523 0.00000 -0.00001 -0.00009 -0.00010 -3.13533 D82 0.00040 0.00000 -0.00001 0.00009 0.00008 0.00048 D83 0.00813 0.00000 -0.00001 -0.00007 -0.00008 0.00805 D84 -3.13943 0.00000 -0.00002 0.00012 0.00010 -3.13933 D85 0.00727 0.00000 0.00000 0.00023 0.00023 0.00750 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11542 0.00000 0.00001 0.00015 0.00016 -3.11526 D88 0.01636 0.00000 0.00000 -0.00007 -0.00006 0.01629 D89 3.13873 0.00000 0.00000 0.00004 0.00004 3.13877 D90 0.00097 0.00000 -0.00001 -0.00005 -0.00005 0.00092 D91 0.00693 0.00000 0.00000 0.00026 0.00027 0.00719 D92 -3.13084 0.00000 0.00000 0.00017 0.00017 -3.13067 D93 3.14087 0.00000 0.00000 -0.00028 -0.00028 3.14059 D94 0.00209 0.00000 0.00000 -0.00010 -0.00010 0.00198 D95 -0.00456 0.00000 0.00000 -0.00018 -0.00018 -0.00474 D96 3.13984 0.00000 0.00001 -0.00001 -0.00001 3.13984 D97 -0.00005 0.00000 0.00001 0.00024 0.00025 0.00019 D98 -3.13566 0.00000 0.00001 0.00006 0.00007 -3.13559 D99 3.13872 0.00000 0.00000 0.00007 0.00007 3.13879 D100 0.00312 0.00000 0.00001 -0.00012 -0.00011 0.00301 D101 -3.10887 0.00000 0.00000 0.00016 0.00016 -3.10871 D102 0.02627 0.00000 0.00000 0.00012 0.00012 0.02639 D103 0.00142 0.00000 0.00000 0.00004 0.00004 0.00146 D104 3.13656 0.00000 -0.00001 0.00000 0.00000 3.13656 D105 -0.02331 0.00000 0.00002 -0.00025 -0.00023 -0.02354 D106 3.10759 0.00000 0.00000 -0.00010 -0.00010 3.10750 D107 -3.13280 0.00000 0.00002 -0.00013 -0.00011 -3.13291 D108 -0.00190 0.00000 0.00000 0.00002 0.00002 -0.00188 D109 3.13970 0.00000 -0.00001 0.00009 0.00008 3.13978 D110 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D111 0.00461 0.00000 -0.00001 0.00013 0.00012 0.00474 D112 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14072 0.00000 0.00002 -0.00016 -0.00014 -3.14087 D114 0.00001 0.00000 0.00000 -0.00010 -0.00009 -0.00009 D115 -0.00102 0.00000 0.00001 -0.00003 -0.00002 -0.00104 D116 3.13971 0.00000 -0.00001 0.00003 0.00002 3.13974 D117 0.00057 0.00000 -0.00001 0.00009 0.00008 0.00066 D118 3.14123 0.00000 -0.00002 0.00011 0.00009 3.14132 D119 -3.14015 0.00000 0.00001 0.00003 0.00004 -3.14011 D120 0.00051 0.00000 -0.00001 0.00005 0.00004 0.00055 D121 3.13200 0.00000 -0.00001 0.00006 0.00004 3.13204 D122 0.00091 0.00000 0.00001 -0.00009 -0.00009 0.00082 D123 -0.00868 0.00000 0.00000 0.00004 0.00004 -0.00864 D124 -3.13977 0.00000 0.00002 -0.00011 -0.00009 -3.13986 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003070 0.000006 NO RMS Displacement 0.000594 0.000004 NO Predicted change in Energy=-6.913061D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991646 7.926991 6.673890 2 9 0 -2.014984 10.809037 2.836343 3 9 0 2.403447 9.481566 -0.007491 4 8 0 1.073503 8.394904 4.462023 5 7 0 1.118434 11.164114 5.087655 6 7 0 2.142853 10.901150 5.930138 7 7 0 2.713398 12.533740 4.472670 8 7 0 -0.509636 7.358095 6.484983 9 7 0 3.786451 4.283451 11.983916 10 6 0 3.070459 11.747007 5.522341 11 6 0 1.479289 12.132550 4.227218 12 6 0 -0.105776 10.394942 5.141999 13 6 0 -0.065182 9.168645 4.188990 14 6 0 -1.364033 8.316126 4.368993 15 6 0 -1.369166 7.100086 3.431464 16 6 0 -1.497000 7.857354 5.797608 17 6 0 -2.207920 7.237374 8.038837 18 6 0 -0.889429 7.008946 7.764477 19 6 0 2.996765 4.746622 11.272087 20 6 0 0.111060 6.432110 8.681636 21 6 0 -0.107034 6.403482 10.064296 22 6 0 0.833424 5.848675 10.917265 23 6 0 2.017725 5.319430 10.391955 24 6 0 2.251533 5.351252 9.013067 25 6 0 1.301673 5.904623 8.168704 26 6 0 0.057873 9.653969 2.747247 27 6 0 1.183293 9.331112 1.991334 28 6 0 1.306117 9.807768 0.696332 29 6 0 0.342952 10.607362 0.103606 30 6 0 -0.785529 10.935840 0.846458 31 6 0 -0.906498 10.458211 2.140033 32 1 0 4.036976 11.802755 6.002682 33 1 0 0.820253 12.508903 3.458144 34 1 0 0.916667 7.957694 5.317690 35 1 0 -2.220278 8.951627 4.132314 36 1 0 -2.756153 7.024011 8.944248 37 1 0 -1.009744 6.832721 10.485017 38 1 0 0.659347 5.831867 11.986960 39 1 0 3.170472 4.942036 8.609219 40 1 0 1.476821 5.925985 7.099592 41 1 0 1.959121 8.713622 2.423419 42 1 0 0.474217 10.962981 -0.911063 43 1 0 -1.571032 11.558018 0.434503 44 1 0 -0.945202 11.045661 4.894636 45 1 0 -0.215065 10.059329 6.173687 46 1 0 -0.487274 6.482250 3.612649 47 1 0 -2.263386 6.495172 3.598521 48 1 0 -1.361524 7.421839 2.387670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897634 0.000000 3 F 8.727232 5.419604 0.000000 4 O 4.651530 4.243774 4.788125 0.000000 5 N 5.466979 3.874634 5.517494 2.839359 0.000000 6 N 5.980123 5.183402 6.110529 3.095181 1.352170 7 N 7.656045 5.292424 5.429888 4.451891 2.190432 8 N 2.553371 5.242866 7.426130 2.770139 4.369087 9 N 9.349565 12.645869 13.142563 8.991274 10.100508 10 C 7.257252 5.827187 6.013000 4.043354 2.083056 11 C 6.607737 3.986999 5.080802 3.766935 1.344781 12 C 4.094596 3.022019 5.800664 2.419342 1.446813 13 C 4.034926 2.884834 4.878780 1.403504 2.488060 14 C 2.848351 2.997891 5.891160 2.440582 3.845796 15 C 3.718809 3.811504 5.632980 2.950463 5.044546 16 C 1.733979 4.213054 7.179884 2.946224 4.275417 17 C 1.718394 6.313473 9.541724 4.990111 5.932402 18 C 2.539981 6.324086 8.795475 4.084138 5.335008 19 C 8.192632 11.533961 12.247473 7.961524 9.108212 20 C 3.986539 7.605590 9.489740 4.752262 6.026887 21 C 4.704989 8.677124 10.826727 6.061757 6.995166 22 C 6.079209 9.900500 11.619516 6.943419 7.894269 23 C 6.761449 10.172797 11.208062 6.746421 7.943845 24 C 6.292623 9.281298 9.922350 5.600319 7.105078 25 C 4.975644 7.967908 8.992140 4.471358 6.098253 26 C 5.263131 2.374627 3.622157 2.357373 2.980409 27 C 6.428686 3.623158 2.346639 2.644398 3.598792 28 C 7.598637 4.075770 1.343841 4.028737 4.599850 29 C 7.840444 3.615023 2.350617 4.942112 5.074651 30 C 6.919472 2.342495 3.607452 4.794233 4.654561 31 C 5.595603 1.355237 4.064656 3.683650 3.645150 32 H 8.054415 6.902130 6.646693 4.771715 3.124585 33 H 6.772408 3.363741 4.866406 4.242275 2.133699 34 H 4.137043 4.783493 5.735003 0.973610 3.220987 35 H 2.846840 2.274128 6.228776 3.356730 4.117617 36 H 2.454660 7.223728 10.620484 6.052764 6.857564 37 H 4.432838 8.678929 11.347201 6.561767 7.240278 38 H 6.778495 10.754443 12.658161 7.960236 8.731783 39 H 7.115276 9.728142 9.769511 5.789543 7.438180 40 H 4.914514 7.362893 8.000714 3.635244 5.622662 41 H 6.572319 4.511627 2.587757 2.245397 3.716156 42 H 8.874737 4.501430 2.594795 5.985333 6.036562 43 H 7.357476 2.554781 4.505940 5.763660 5.388897 44 H 4.132769 2.331736 6.139274 3.359886 2.076025 45 H 3.536448 3.865182 6.737758 2.713026 2.044073 46 H 4.210742 4.653776 5.518839 2.610690 5.164667 47 H 3.469634 4.387715 6.610688 3.935662 5.954262 48 H 4.613476 3.478710 4.914700 3.343523 5.238772 6 7 8 9 10 6 N 0.000000 7 N 2.261655 0.000000 8 N 4.460582 6.420642 0.000000 9 N 9.118311 11.208815 7.625488 0.000000 10 C 1.319934 1.359504 5.745112 9.897943 0.000000 11 C 2.203769 1.320690 5.643470 11.273762 2.087537 12 C 2.435928 3.601416 3.345018 9.965519 3.472926 13 C 3.302816 4.373196 2.957569 9.973017 4.272941 14 C 4.627934 5.867235 2.474921 10.038776 5.724148 15 C 5.746803 6.875756 3.182663 10.375850 6.758396 16 C 4.746662 6.430513 1.302548 8.885834 6.005569 17 C 6.066226 8.061538 2.305039 7.760271 7.384499 18 C 5.263914 7.371547 1.379584 6.862641 6.569407 19 C 8.194132 10.341739 6.483132 1.159670 9.059271 20 C 5.627722 7.856045 2.463330 5.387977 6.854730 21 C 6.510167 8.763628 3.726239 4.831014 7.699291 22 C 7.218971 9.474027 4.871065 3.508282 8.300594 23 C 7.146963 9.357787 5.080172 2.595377 8.132352 24 C 6.349617 8.509797 4.247668 3.510288 7.332223 25 C 5.539319 7.720028 2.868508 4.833029 6.653217 26 C 4.004173 4.280418 4.423096 11.316396 4.599743 27 C 4.347407 4.330713 5.191501 11.493781 4.676105 28 C 5.411870 4.865398 6.542656 12.809360 5.492169 29 C 6.105279 5.330916 7.211561 13.892131 6.172583 30 C 5.866893 5.286321 6.683513 13.755009 6.114779 31 C 4.884632 4.780445 5.352271 12.532097 5.377470 32 H 2.099013 2.151078 6.376465 9.611340 1.080736 33 H 3.231856 2.147993 6.120554 12.212501 3.147192 34 H 3.246931 4.988236 1.938152 8.134759 4.363439 35 H 5.105852 6.106433 3.316729 10.932535 6.143144 36 H 6.936666 8.959247 3.347601 7.717248 8.244122 37 H 6.872984 9.083596 4.065267 5.634622 8.088660 38 H 8.036387 10.276126 5.828176 3.489468 9.088105 39 H 6.613964 8.657593 4.888038 3.493100 7.473048 40 H 5.153978 7.217497 2.524816 5.647028 6.237925 41 H 4.137163 4.400189 4.942521 10.694328 4.476585 42 H 7.042031 6.038692 8.286415 14.895217 6.981680 43 H 6.665315 5.967844 7.441386 14.663250 6.889503 44 H 3.260251 3.972126 4.039438 10.879978 4.124492 45 H 2.515504 4.194289 2.735021 9.117657 3.750624 46 H 5.640479 6.899599 3.002983 9.652852 6.634912 47 H 6.653121 7.873805 3.485963 10.573887 7.728697 48 H 6.077446 6.861759 4.185422 11.333096 6.940873 11 12 13 14 15 11 C 0.000000 12 C 2.523597 0.000000 13 C 3.342393 1.553602 0.000000 14 C 4.761268 2.549945 1.564034 0.000000 15 C 5.837175 3.921499 2.559913 1.535494 0.000000 16 C 5.440747 2.967268 2.521357 1.506351 2.487656 17 C 7.217112 4.772935 4.810661 3.917092 4.685109 18 C 6.661407 4.353903 4.257675 3.669235 4.360443 19 C 10.319149 8.894225 8.893821 8.911264 9.277689 20 C 7.362670 5.317902 5.263417 4.931968 5.495595 21 C 8.331274 6.337251 6.493620 6.137975 6.787687 22 C 9.201139 7.409745 7.556413 7.334644 7.902825 23 C 9.203940 7.604743 7.591557 7.529446 7.942935 24 C 8.335869 6.780920 6.573536 6.590161 6.879111 25 C 7.372512 5.595071 5.325435 5.230597 5.568120 26 C 3.217780 2.512103 1.526206 2.538050 3.004482 27 C 3.596505 3.566528 2.532741 3.629370 3.683272 28 C 4.231047 4.701295 3.806258 4.779449 4.687176 29 C 4.541106 5.062794 4.350499 5.133915 5.129032 30 C 4.241587 4.382501 3.848948 4.427846 4.662177 31 C 3.584931 3.107565 2.563009 3.125080 3.627514 32 H 3.130943 4.459273 5.201511 6.632980 7.612663 33 H 1.080483 2.856874 3.532061 4.814574 5.835201 34 H 4.351448 2.648855 1.924680 2.496014 3.085185 35 H 4.879967 2.752042 2.166736 1.092261 2.154945 36 H 8.141653 5.731035 5.869690 4.953839 5.685095 37 H 8.569920 6.484937 6.781497 6.303314 7.067764 38 H 10.029183 8.261994 8.512776 8.264323 8.883679 39 H 8.588686 7.244970 6.918967 7.065814 7.216276 40 H 6.839005 5.129167 4.622145 4.608622 4.788875 41 H 3.895254 3.805432 2.724351 3.871254 3.833685 42 H 5.364699 6.107260 5.433335 6.185789 6.097340 43 H 4.900942 5.065594 4.698177 5.102247 5.375471 44 H 2.739513 1.090532 2.189877 2.811063 4.229442 45 H 3.310261 1.090394 2.180552 2.759674 4.196290 46 H 6.014230 4.218247 2.779756 2.168839 1.091917 47 H 6.795801 4.716546 3.511155 2.172173 1.092455 48 H 5.800427 4.242944 2.824285 2.173798 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431643 0.000000 18 C 2.226547 1.365969 0.000000 19 C 7.735664 6.614113 5.702976 0.000000 20 C 3.596498 2.537579 1.474753 4.228309 0.000000 21 C 4.717030 3.035059 2.503576 3.719881 1.400047 22 C 5.972985 4.411757 3.775516 2.453664 2.420793 23 C 6.316833 5.203053 4.267277 1.435708 2.792602 24 C 5.538161 4.938958 3.764647 2.454408 2.420687 25 C 4.155458 3.756373 2.486736 3.720925 1.399608 26 C 3.866544 6.242970 5.750315 10.266062 6.752791 27 C 4.882997 7.242676 6.558796 10.508977 7.369806 28 C 6.138778 8.536262 7.912806 11.845677 8.751475 29 C 6.585562 8.990643 8.553146 12.888986 9.543014 30 C 5.873428 8.211709 7.955519 12.700626 9.081711 31 C 4.526699 6.845683 6.597885 11.456531 7.748386 32 H 6.799496 7.999210 7.096055 8.867789 7.171712 33 H 5.699093 7.611938 7.191456 11.227105 8.044578 34 H 2.462961 4.205537 3.185729 7.077615 3.780548 35 H 2.119851 4.266115 4.328715 9.791626 5.699073 36 H 3.490167 1.079746 2.208335 6.610703 2.939425 37 H 4.822768 2.753755 2.728895 4.585128 2.160757 38 H 6.860066 5.077828 4.649041 2.674383 3.403832 39 H 6.179768 5.875459 4.633411 2.675673 3.403758 40 H 3.777428 4.022343 2.685892 4.594653 2.150425 41 H 4.905417 7.146779 6.288645 9.752574 6.912735 42 H 7.650940 10.058564 9.631143 13.908109 10.615110 43 H 6.516387 8.769236 8.653737 13.590920 9.854927 44 H 3.359337 5.097402 4.953198 9.792286 6.061511 45 H 2.575555 3.926026 3.505740 8.033330 4.421864 46 H 2.772093 4.808531 4.204380 8.591735 5.104424 47 H 2.697938 4.502260 4.416663 9.466268 5.610707 48 H 3.440306 5.717176 5.413263 10.251065 6.539272 21 22 23 24 25 21 C 0.000000 22 C 1.385578 0.000000 23 C 2.407724 1.399508 0.000000 24 C 2.788388 2.425785 1.398932 0.000000 25 C 2.413833 2.788723 2.407910 1.386146 0.000000 26 C 8.008250 9.046045 9.003934 7.911132 6.707968 27 C 8.683817 9.587597 9.346674 8.141569 7.065036 28 C 10.067021 10.971113 10.707786 9.482744 8.430356 29 C 10.820834 11.824588 11.688337 10.518929 9.385132 30 C 10.294230 11.398307 11.424484 10.349149 9.126053 31 C 8.937220 10.065532 10.151472 9.126488 7.871217 32 H 7.926013 8.358645 8.085580 7.339763 6.852846 33 H 9.043078 9.999864 10.059831 9.172660 8.126355 34 H 5.098412 5.984157 5.824169 4.714999 3.534347 35 H 6.793177 8.061573 8.386694 7.535352 6.162858 36 H 2.942345 4.261369 5.271752 5.280130 4.280240 37 H 1.084498 2.133647 3.385894 3.872636 3.401371 38 H 2.147258 1.083897 2.156809 3.407358 3.872590 39 H 3.872354 3.407473 2.156247 1.083974 2.147798 40 H 3.395007 3.872281 3.391186 2.142868 1.083574 41 H 8.245529 9.034408 8.661498 7.403681 6.428920 42 H 11.898966 12.891644 12.727541 11.538575 10.426593 43 H 11.020229 12.176465 12.286172 11.257340 10.001559 44 H 6.998410 8.151333 8.472850 7.720549 6.496018 45 H 5.339824 6.428877 6.726499 6.025958 4.852028 46 H 6.463322 7.450038 7.320257 6.159930 4.928653 47 H 6.816488 7.973218 8.115481 7.142153 5.826231 48 H 7.844832 8.946878 8.939130 7.825433 6.543311 26 27 28 29 30 26 C 0.000000 27 C 1.393632 0.000000 28 C 2.405830 1.385394 0.000000 29 C 2.824724 2.428684 1.385049 0.000000 30 C 2.442851 2.786065 2.381191 1.390395 0.000000 31 C 1.394821 2.379010 2.720848 2.393827 1.384233 32 H 5.572110 5.508488 6.292450 7.062144 7.112999 33 H 3.039284 3.518762 3.893560 3.885435 3.445863 34 H 3.197194 3.608602 4.993135 5.876781 5.635489 35 H 2.757112 4.038824 4.997440 5.053919 4.097860 36 H 7.296454 8.317749 9.606219 10.030045 9.206517 37 H 8.304958 9.121075 10.489637 11.128854 10.477962 38 H 10.017112 10.603385 11.987676 12.810915 12.338922 39 H 8.139613 8.185918 9.474436 10.603595 10.575258 40 H 5.903744 6.146165 7.489935 8.493808 8.325777 41 H 2.145661 1.081619 2.146253 3.402908 3.867579 42 H 3.907696 3.404364 2.147159 1.083166 2.162539 43 H 3.409915 3.868998 3.377857 2.162539 1.083433 44 H 2.748499 3.987396 4.922050 4.980503 4.052814 45 H 3.461113 4.469651 5.690228 6.120262 5.428910 46 H 3.332553 3.679059 4.772864 5.478979 5.251213 47 H 4.011347 4.743964 5.668980 5.993123 5.429313 48 H 2.669529 3.206010 3.958483 4.274312 3.880117 31 32 33 34 35 31 C 0.000000 32 H 6.416057 0.000000 33 H 2.987378 4.161805 0.000000 34 H 4.435540 4.999004 4.917388 0.000000 35 H 2.822233 7.126039 4.727954 3.497633 0.000000 36 H 7.842977 8.811119 8.542368 5.245311 5.211292 37 H 9.099099 8.382240 9.216554 5.628312 6.805291 38 H 10.991674 9.103377 10.832792 7.004607 8.928639 39 H 9.428692 7.390151 9.450638 5.000799 8.073393 40 H 7.128710 6.503387 7.551558 2.759853 5.623859 41 H 3.366848 5.164432 4.095343 3.167798 4.521542 42 H 3.386791 7.822937 4.647536 6.929998 6.061477 43 H 2.135420 7.906597 3.970496 6.557171 4.570405 44 H 2.816812 5.159754 2.705812 3.630574 2.567475 45 H 4.111879 4.598765 3.800851 2.535826 3.068400 46 H 4.260588 7.381658 6.168796 2.656153 3.061237 47 H 4.435539 8.581666 6.759696 3.899647 2.514153 48 H 3.080248 7.836105 5.637755 3.749974 2.474165 36 37 38 39 40 36 H 0.000000 37 H 2.336773 0.000000 38 H 4.727044 2.458333 0.000000 39 H 6.290608 4.956563 4.301940 0.000000 40 H 4.746207 4.297241 4.956156 2.472970 0.000000 41 H 8.222518 8.794391 10.072499 7.345498 5.465357 42 H 11.094049 12.211954 13.882420 11.582630 9.515626 43 H 9.714808 11.120086 13.085208 11.535990 9.242977 44 H 5.987701 7.000385 8.947585 8.245674 6.077755 45 H 4.831800 5.443352 7.240868 6.601542 4.561174 46 H 5.819558 6.901104 8.477430 6.380993 4.040529 47 H 5.394375 7.007809 8.907763 7.552889 5.154670 48 H 6.715055 8.126367 9.937721 8.086784 5.700526 41 42 43 44 45 41 H 0.000000 42 H 4.287578 0.000000 43 H 4.950592 2.519457 0.000000 44 H 4.469945 5.977267 4.532875 0.000000 45 H 4.539000 7.175331 6.084649 1.772547 0.000000 46 H 3.518258 6.439362 6.085932 4.762132 4.407777 47 H 4.912427 6.913185 6.010222 4.911666 4.850805 48 H 3.563237 5.176028 4.578945 4.426091 4.754434 46 47 48 46 H 0.000000 47 H 1.776214 0.000000 48 H 1.774180 1.771504 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322165 0.0729715 0.0655217 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5371084484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4946550625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000436 0.000274 -0.000249 Rot= 1.000000 -0.000009 -0.000002 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 5.55D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3673 3512. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3671 3510. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356218 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 0.000000203 -0.000005043 0.000008888 2 9 0.000009467 0.000001690 0.000000628 3 9 0.000026560 -0.000005201 -0.000006003 4 8 0.000023889 0.000007465 0.000001551 5 7 -0.000021485 -0.000029891 0.000001022 6 7 0.000009191 0.000003878 0.000025768 7 7 0.000045584 -0.000004110 0.000017389 8 7 0.000025957 -0.000003247 0.000017400 9 7 0.000015655 -0.000014264 -0.000007625 10 6 -0.000016297 0.000011137 -0.000049129 11 6 0.000020173 -0.000003417 0.000016447 12 6 0.000006281 -0.000013262 -0.000003171 13 6 -0.000023624 -0.000018217 -0.000005102 14 6 0.000007339 0.000024754 -0.000009663 15 6 -0.000027520 0.000012763 0.000006721 16 6 -0.000006782 -0.000006253 -0.000006831 17 6 -0.000006176 -0.000003183 0.000006283 18 6 -0.000013750 -0.000006640 -0.000008924 19 6 -0.000024759 0.000022233 0.000011356 20 6 -0.000010466 0.000008731 0.000003448 21 6 -0.000019091 -0.000002066 -0.000003695 22 6 0.000021555 0.000007859 0.000014884 23 6 0.000001248 -0.000010778 -0.000009297 24 6 0.000005299 -0.000027064 0.000010663 25 6 -0.000003168 0.000024044 -0.000018612 26 6 -0.000021259 0.000017908 0.000013722 27 6 0.000012407 -0.000000818 -0.000000953 28 6 -0.000019735 0.000001993 -0.000013520 29 6 -0.000011416 0.000006252 -0.000002509 30 6 0.000003359 0.000003740 0.000005627 31 6 -0.000013640 -0.000005412 -0.000015951 32 1 -0.000015429 0.000001103 -0.000000487 33 1 -0.000017632 0.000013732 -0.000007719 34 1 -0.000008746 -0.000001238 -0.000005755 35 1 -0.000005475 0.000002797 -0.000005668 36 1 0.000005992 0.000006856 -0.000001306 37 1 0.000007585 -0.000005339 -0.000001988 38 1 -0.000004106 -0.000006171 -0.000001036 39 1 0.000005451 -0.000003539 -0.000007374 40 1 -0.000001587 -0.000003561 -0.000000682 41 1 0.000004669 -0.000006059 0.000006078 42 1 -0.000001225 -0.000000267 0.000001681 43 1 0.000006035 -0.000000763 0.000006484 44 1 0.000009283 -0.000001165 0.000007926 45 1 -0.000000348 0.000007914 0.000005185 46 1 0.000015403 -0.000006135 0.000007305 47 1 0.000006894 0.000003135 -0.000004697 48 1 -0.000001762 0.000003120 0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049129 RMS 0.000012811 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 0.000035579 RMS 0.000007668 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= 5.13D-08 DEPred=-6.91D-10 R=-7.42D+01 Trust test=-7.42D+01 RLast= 2.07D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00067 0.00199 0.00349 0.00373 Eigenvalues --- 0.00590 0.00783 0.00854 0.00930 0.01297 Eigenvalues --- 0.01383 0.01429 0.01591 0.01703 0.01776 Eigenvalues --- 0.01941 0.01971 0.02002 0.02056 0.02091 Eigenvalues --- 0.02126 0.02162 0.02199 0.02236 0.02300 Eigenvalues --- 0.02343 0.02411 0.02477 0.02602 0.02720 Eigenvalues --- 0.03038 0.03261 0.03531 0.04020 0.04173 Eigenvalues --- 0.04322 0.04581 0.04958 0.05067 0.05351 Eigenvalues --- 0.05437 0.05573 0.05641 0.05921 0.06335 Eigenvalues --- 0.06684 0.07150 0.07741 0.07944 0.10250 Eigenvalues --- 0.11278 0.11658 0.13419 0.13707 0.14101 Eigenvalues --- 0.14374 0.14664 0.14748 0.14843 0.15266 Eigenvalues --- 0.15306 0.15712 0.15735 0.15899 0.16063 Eigenvalues --- 0.16167 0.16934 0.17178 0.18610 0.19293 Eigenvalues --- 0.20174 0.20421 0.20911 0.21051 0.21410 Eigenvalues --- 0.21938 0.22342 0.22917 0.22995 0.23552 Eigenvalues --- 0.24229 0.24629 0.24724 0.24970 0.26182 Eigenvalues --- 0.26977 0.27865 0.28257 0.28553 0.30114 Eigenvalues --- 0.30408 0.30797 0.31387 0.32656 0.33289 Eigenvalues --- 0.33765 0.34058 0.34464 0.34588 0.34893 Eigenvalues --- 0.35278 0.35430 0.35483 0.35537 0.35604 Eigenvalues --- 0.35700 0.35757 0.35962 0.36224 0.36509 Eigenvalues --- 0.37049 0.37460 0.37649 0.38493 0.39337 Eigenvalues --- 0.39615 0.40684 0.41431 0.42869 0.43432 Eigenvalues --- 0.44395 0.45213 0.45716 0.45978 0.47219 Eigenvalues --- 0.47622 0.48173 0.49235 0.49613 0.50515 Eigenvalues --- 0.51034 0.51808 0.52461 0.52636 0.57771 Eigenvalues --- 0.59889 0.64335 1.21839 Eigenvalue 1 is 1.12D-08 Eigenvector: D38 D36 D37 D35 D33 1 -0.25342 -0.25053 -0.24613 -0.23717 -0.23428 D76 D34 D74 D32 D75 1 -0.23097 -0.22988 -0.22208 -0.19674 -0.19517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-3.04220095D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00180 -0.50569 -0.00808 0.02758 1.48439 Iteration 1 RMS(Cart)= 0.00061416 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27675 0.00001 0.00002 -0.00006 -0.00004 3.27671 R2 3.24729 0.00000 -0.00002 0.00004 0.00002 3.24731 R3 2.56103 -0.00001 -0.00002 -0.00004 -0.00006 2.56097 R4 2.53949 0.00003 0.00006 0.00002 0.00008 2.53957 R5 2.65224 0.00001 0.00005 -0.00001 0.00003 2.65227 R6 1.83986 0.00000 0.00000 0.00005 0.00005 1.83991 R7 2.55523 0.00000 0.00003 0.00003 0.00006 2.55529 R8 2.54127 0.00002 0.00003 0.00009 0.00012 2.54139 R9 2.73408 -0.00001 -0.00002 0.00001 -0.00001 2.73407 R10 2.49431 0.00001 0.00001 -0.00004 -0.00004 2.49428 R11 2.56909 -0.00003 -0.00009 0.00002 -0.00008 2.56901 R12 2.49574 0.00001 0.00004 0.00005 0.00009 2.49584 R13 2.46146 0.00002 0.00003 0.00008 0.00011 2.46157 R14 2.60704 0.00000 0.00000 -0.00004 -0.00004 2.60700 R15 2.19146 0.00001 0.00001 0.00004 0.00005 2.19151 R16 2.04230 -0.00002 -0.00004 -0.00003 -0.00006 2.04223 R17 2.04182 0.00002 0.00006 0.00005 0.00011 2.04192 R18 2.93588 0.00000 -0.00001 0.00005 0.00003 2.93592 R19 2.06081 -0.00001 -0.00002 -0.00001 -0.00003 2.06078 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95560 -0.00001 -0.00006 0.00006 -0.00001 2.95559 R22 2.88411 0.00001 0.00003 0.00006 0.00009 2.88420 R23 2.90166 -0.00001 -0.00002 -0.00004 -0.00005 2.90161 R24 2.84659 0.00002 0.00006 0.00000 0.00006 2.84665 R25 2.06407 0.00001 0.00001 -0.00003 -0.00001 2.06406 R26 2.06342 0.00002 0.00006 -0.00002 0.00004 2.06346 R27 2.06444 -0.00001 -0.00003 -0.00003 -0.00006 2.06438 R28 2.06412 0.00000 0.00000 0.00000 -0.00001 2.06412 R29 2.58131 0.00000 -0.00001 0.00002 0.00001 2.58132 R30 2.04042 -0.00001 -0.00002 0.00004 0.00003 2.04045 R31 2.78688 -0.00001 0.00000 -0.00003 -0.00003 2.78685 R32 2.71310 -0.00001 -0.00001 0.00009 0.00008 2.71317 R33 2.64571 0.00000 0.00000 -0.00004 -0.00003 2.64567 R34 2.64488 0.00001 0.00002 0.00003 0.00005 2.64493 R35 2.61836 0.00002 0.00003 0.00003 0.00007 2.61843 R36 2.04941 -0.00001 -0.00002 0.00001 -0.00002 2.04939 R37 2.64469 0.00000 -0.00001 0.00002 0.00001 2.64470 R38 2.04827 0.00000 0.00000 0.00003 0.00003 2.04830 R39 2.64360 0.00000 0.00001 0.00003 0.00004 2.64364 R40 2.61944 0.00002 0.00004 -0.00004 0.00000 2.61943 R41 2.04841 0.00001 0.00002 0.00001 0.00003 2.04844 R42 2.04766 0.00000 -0.00001 0.00001 0.00000 2.04766 R43 2.63358 0.00002 0.00005 -0.00001 0.00004 2.63363 R44 2.63583 0.00000 -0.00001 -0.00007 -0.00008 2.63575 R45 2.61802 0.00001 0.00002 -0.00004 -0.00002 2.61800 R46 2.04396 0.00001 0.00002 -0.00001 0.00001 2.04397 R47 2.61736 0.00001 0.00001 0.00002 0.00004 2.61740 R48 2.62747 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04689 0.00000 0.00000 0.00003 0.00002 2.04691 R50 2.61582 0.00000 -0.00001 0.00002 0.00001 2.61583 R51 2.04739 -0.00001 -0.00002 0.00000 -0.00002 2.04737 A1 1.56296 0.00001 0.00002 -0.00001 0.00001 1.56297 A2 1.86277 -0.00001 -0.00009 0.00007 -0.00001 1.86276 A3 1.91284 -0.00001 -0.00003 0.00003 0.00000 1.91283 A4 2.11093 0.00001 0.00005 0.00010 0.00015 2.11108 A5 2.25743 0.00000 -0.00002 -0.00012 -0.00014 2.25729 A6 1.78780 -0.00001 -0.00003 -0.00001 -0.00005 1.78775 A7 1.78557 -0.00002 -0.00005 0.00002 -0.00003 1.78554 A8 1.95817 -0.00001 -0.00001 -0.00003 -0.00004 1.95812 A9 2.00955 0.00003 0.00009 0.00004 0.00012 2.00967 A10 2.12261 -0.00002 -0.00008 -0.00003 -0.00011 2.12250 A11 2.15100 -0.00001 -0.00001 -0.00001 -0.00001 2.15099 A12 1.92900 0.00001 0.00003 -0.00007 -0.00004 1.92896 A13 2.14432 -0.00001 -0.00004 -0.00002 -0.00006 2.14426 A14 2.20985 0.00000 0.00001 0.00009 0.00010 2.20995 A15 1.95463 -0.00001 -0.00001 0.00004 0.00003 1.95467 A16 1.90241 0.00000 -0.00004 -0.00007 -0.00011 1.90230 A17 1.85874 0.00000 0.00000 0.00003 0.00003 1.85877 A18 1.93046 0.00001 0.00003 -0.00008 -0.00004 1.93042 A19 1.91778 0.00001 0.00008 0.00013 0.00021 1.91799 A20 1.89771 0.00000 -0.00006 -0.00007 -0.00012 1.89759 A21 1.91454 -0.00001 -0.00009 0.00007 -0.00002 1.91452 A22 1.92930 0.00001 0.00007 0.00003 0.00009 1.92939 A23 1.86885 -0.00001 -0.00003 0.00003 0.00000 1.86885 A24 1.91553 0.00000 0.00000 -0.00008 -0.00008 1.91545 A25 1.90771 0.00001 0.00005 -0.00012 -0.00007 1.90764 A26 1.92731 0.00000 0.00000 0.00008 0.00008 1.92739 A27 1.94355 -0.00001 -0.00006 0.00001 -0.00005 1.94350 A28 1.92673 0.00001 0.00006 0.00003 0.00009 1.92682 A29 1.88486 0.00000 0.00003 0.00000 0.00004 1.88490 A30 1.91513 0.00000 -0.00009 0.00001 -0.00008 1.91505 A31 1.90271 0.00000 0.00001 -0.00001 0.00000 1.90271 A32 1.88968 0.00000 0.00005 -0.00004 0.00001 1.88969 A33 1.92207 -0.00001 -0.00008 -0.00001 -0.00009 1.92198 A34 1.92611 0.00001 0.00008 -0.00002 0.00007 1.92618 A35 1.92854 0.00000 -0.00001 -0.00002 -0.00002 1.92851 A36 1.89908 0.00000 0.00000 0.00001 0.00002 1.89910 A37 1.89609 0.00000 0.00000 0.00002 0.00002 1.89612 A38 1.89122 0.00000 0.00000 0.00001 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0.00005 0.00059 -0.78805 D65 -1.76707 0.00000 0.00055 0.00003 0.00058 -1.76649 D66 1.35984 0.00000 0.00045 0.00008 0.00053 1.36037 D67 0.30774 0.00000 0.00054 0.00000 0.00053 0.30828 D68 -2.84853 0.00000 0.00043 0.00006 0.00049 -2.84804 D69 -0.01467 0.00000 0.00005 -0.00001 0.00004 -0.01463 D70 3.13821 0.00000 -0.00008 0.00005 -0.00003 3.13818 D71 3.10353 0.00000 0.00023 0.00001 0.00025 3.10378 D72 -0.02678 0.00000 0.00010 0.00007 0.00018 -0.02660 D73 2.83203 0.00000 0.00014 -0.00055 -0.00042 2.83161 D74 -0.30775 0.00000 0.00011 -0.00064 -0.00054 -0.30829 D75 -0.32137 0.00000 0.00027 -0.00062 -0.00035 -0.32171 D76 2.82205 0.00000 0.00024 -0.00071 -0.00047 2.82158 D77 3.13146 0.00000 0.00014 0.00001 0.00016 3.13162 D78 -0.02921 0.00000 0.00007 -0.00012 -0.00005 -0.02926 D79 -0.01194 0.00000 0.00018 0.00010 0.00028 -0.01166 D80 3.11057 0.00000 0.00010 -0.00003 0.00007 3.11064 D81 -3.13533 0.00000 0.00009 0.00004 0.00013 -3.13520 D82 0.00048 0.00000 -0.00010 -0.00009 -0.00019 0.00029 D83 0.00805 0.00000 0.00006 -0.00005 0.00001 0.00806 D84 -3.13933 0.00000 -0.00013 -0.00018 -0.00031 -3.13964 D85 0.00750 -0.00001 -0.00022 -0.00006 -0.00029 0.00721 D86 3.13905 0.00000 0.00000 -0.00006 -0.00006 3.13899 D87 -3.11526 0.00000 -0.00015 0.00007 -0.00008 -3.11534 D88 0.01629 0.00000 0.00007 0.00007 0.00015 0.01644 D89 3.13877 0.00000 -0.00003 0.00001 -0.00003 3.13875 D90 0.00092 0.00000 0.00004 -0.00003 0.00001 0.00093 D91 0.00719 -0.00001 -0.00026 0.00000 -0.00026 0.00694 D92 -3.13067 0.00000 -0.00018 -0.00004 -0.00022 -3.13088 D93 3.14059 0.00001 0.00026 0.00005 0.00031 3.14090 D94 0.00198 0.00000 0.00010 0.00002 0.00012 0.00210 D95 -0.00474 0.00000 0.00018 0.00009 0.00027 -0.00447 D96 3.13984 0.00000 0.00002 0.00006 0.00007 3.13991 D97 0.00019 -0.00001 -0.00023 -0.00004 -0.00028 -0.00008 D98 -3.13559 0.00000 -0.00004 0.00008 0.00004 -3.13555 D99 3.13879 0.00000 -0.00007 -0.00001 -0.00008 3.13871 D100 0.00301 0.00000 0.00012 0.00011 0.00024 0.00324 D101 -3.10871 0.00000 -0.00016 -0.00007 -0.00023 -3.10893 D102 0.02639 0.00000 -0.00013 0.00005 -0.00008 0.02631 D103 0.00146 0.00000 -0.00004 -0.00003 -0.00007 0.00139 D104 3.13656 0.00000 -0.00001 0.00009 0.00008 3.13663 D105 -0.02354 0.00000 0.00026 0.00002 0.00028 -0.02326 D106 3.10750 0.00000 0.00009 -0.00003 0.00006 3.10756 D107 -3.13291 0.00000 0.00014 -0.00002 0.00013 -3.13279 D108 -0.00188 0.00000 -0.00003 -0.00007 -0.00010 -0.00197 D109 3.13978 0.00000 -0.00010 0.00003 -0.00007 3.13971 D110 -0.00005 0.00000 0.00003 0.00009 0.00013 0.00008 D111 0.00474 0.00000 -0.00013 -0.00009 -0.00022 0.00451 D112 -3.13509 0.00000 0.00001 -0.00003 -0.00002 -3.13511 D113 -3.14087 0.00000 0.00017 0.00001 0.00018 -3.14068 D114 -0.00009 0.00000 0.00010 0.00010 0.00020 0.00011 D115 -0.00104 0.00000 0.00003 -0.00005 -0.00002 -0.00106 D116 3.13974 0.00000 -0.00004 0.00004 0.00000 3.13973 D117 0.00066 0.00000 -0.00010 -0.00005 -0.00015 0.00051 D118 3.14132 0.00000 -0.00012 0.00014 0.00002 3.14133 D119 -3.14011 0.00000 -0.00002 -0.00014 -0.00016 -3.14027 D120 0.00055 0.00000 -0.00005 0.00005 0.00000 0.00055 D121 3.13204 0.00000 -0.00007 0.00006 -0.00001 3.13203 D122 0.00082 0.00000 0.00010 0.00011 0.00021 0.00103 D123 -0.00864 0.00000 -0.00004 -0.00013 -0.00017 -0.00881 D124 -3.13986 0.00000 0.00012 -0.00008 0.00005 -3.13981 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002603 0.000006 NO RMS Displacement 0.000614 0.000004 NO Predicted change in Energy=-5.299453D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992173 7.926136 6.673724 2 9 0 -2.014913 10.809083 2.836017 3 9 0 2.403952 9.481246 -0.007044 4 8 0 1.073223 8.394816 4.462190 5 7 0 1.118486 11.163799 5.088125 6 7 0 2.142652 10.900684 5.930919 7 7 0 2.713942 12.533123 4.473514 8 7 0 -0.509896 7.358208 6.484975 9 7 0 3.787611 4.284829 11.983284 10 6 0 3.070545 11.746211 5.523153 11 6 0 1.479730 12.132260 4.227780 12 6 0 -0.105959 10.394979 5.142024 13 6 0 -0.065409 9.168630 4.189050 14 6 0 -1.364407 8.316341 4.369042 15 6 0 -1.369771 7.100454 3.431360 16 6 0 -1.497430 7.857263 5.797589 17 6 0 -2.208299 7.236652 8.038665 18 6 0 -0.889699 7.008747 7.764358 19 6 0 2.997598 4.747724 11.271593 20 6 0 0.110972 6.432217 8.681485 21 6 0 -0.106886 6.403703 10.064168 22 6 0 0.833945 5.849299 10.917045 23 6 0 2.018172 5.320076 10.391528 24 6 0 2.251607 5.351494 9.012544 25 6 0 1.301539 5.904754 8.168345 26 6 0 0.057843 9.654009 2.747291 27 6 0 1.183400 9.331089 1.991568 28 6 0 1.306401 9.807489 0.696497 29 6 0 0.343317 10.607038 0.103535 30 6 0 -0.785217 10.935670 0.846251 31 6 0 -0.906427 10.458118 2.139839 32 1 0 4.036859 11.801822 6.003844 33 1 0 0.820722 12.509020 3.458803 34 1 0 0.916126 7.957337 5.317702 35 1 0 -2.220565 8.951997 4.132497 36 1 0 -2.756445 7.023120 8.944105 37 1 0 -1.009569 6.832860 10.485005 38 1 0 0.660059 5.832630 11.986789 39 1 0 3.170451 4.942244 8.608472 40 1 0 1.476353 5.925780 7.099173 41 1 0 1.959130 8.713614 2.423862 42 1 0 0.474673 10.962489 -0.911194 43 1 0 -1.570649 11.557796 0.434108 44 1 0 -0.945009 11.045990 4.894219 45 1 0 -0.215916 10.059650 6.173734 46 1 0 -0.487919 6.482511 3.612492 47 1 0 -2.264031 6.495629 3.598312 48 1 0 -1.362081 7.422377 2.387622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898409 0.000000 3 F 8.727497 5.419642 0.000000 4 O 4.651665 4.243785 4.788029 0.000000 5 N 5.467549 3.875049 5.517623 2.839209 0.000000 6 N 5.980479 5.183837 6.110850 3.095192 1.352201 7 N 7.656696 5.292994 5.430051 4.451704 2.190496 8 N 2.553404 5.242949 7.425908 2.769924 4.368676 9 N 9.349654 12.645461 13.140975 8.990370 10.098894 10 C 7.257640 5.827590 6.013110 4.043116 2.083024 11 C 6.608482 3.987522 5.080925 3.766787 1.344845 12 C 4.095305 3.022128 5.800643 2.419358 1.446808 13 C 4.035263 2.884849 4.878799 1.403523 2.488100 14 C 2.848410 2.997847 5.891322 2.440672 3.845758 15 C 3.718449 3.811111 5.633096 2.950628 5.044508 16 C 1.733959 4.213305 7.179963 2.946270 4.275456 17 C 1.718404 6.314049 9.541725 4.990081 5.932593 18 C 2.539977 6.324334 8.795230 4.083939 5.334742 19 C 8.192683 11.533615 12.246073 7.960682 9.106720 20 C 3.986529 7.605646 9.489198 4.751860 6.026208 21 C 4.705082 8.677218 10.826121 6.061299 6.994358 22 C 6.079327 9.900428 11.618593 6.942771 7.893110 23 C 6.761448 10.172548 11.206894 6.745666 7.942582 24 C 6.292543 9.281054 9.921242 5.599654 7.104077 25 C 4.975525 7.967749 8.991307 4.470808 6.097443 26 C 5.263555 2.374529 3.622215 2.357423 2.980592 27 C 6.428988 3.623088 2.346646 2.644375 3.598848 28 C 7.598978 4.075765 1.343884 4.028704 4.600140 29 C 7.840925 3.615042 2.350714 4.942121 5.075137 30 C 6.920071 2.342508 3.607528 4.794241 4.655064 31 C 5.596194 1.355206 4.064725 3.683686 3.645635 32 H 8.054624 6.902508 6.646972 4.771532 3.124503 33 H 6.773235 3.364295 4.866840 4.242313 2.133771 34 H 4.136976 4.783536 5.734880 0.973637 3.221033 35 H 2.847034 2.274186 6.229131 3.356812 4.117590 36 H 2.454717 7.224412 10.620506 6.052724 6.857761 37 H 4.433039 8.679175 11.346769 6.561404 7.239610 38 H 6.778660 10.754403 12.657235 7.959591 8.730583 39 H 7.115111 9.727746 9.768172 5.788806 7.437146 40 H 4.914281 7.362750 8.000006 3.634877 5.622207 41 H 6.572431 4.511527 2.587747 2.245271 3.715963 42 H 8.875215 4.501463 2.594935 5.985354 6.037123 43 H 7.358158 2.554821 4.506011 5.763675 5.389486 44 H 4.134127 2.331742 6.138921 3.359856 2.075930 45 H 3.536874 3.865023 6.737973 2.713472 2.044093 46 H 4.210283 4.653370 5.518730 2.610760 5.164541 47 H 3.469107 4.387372 6.610791 3.935792 5.954223 48 H 4.613204 3.478078 4.914913 3.343678 5.238718 6 7 8 9 10 6 N 0.000000 7 N 2.261693 0.000000 8 N 4.460059 6.420190 0.000000 9 N 9.116280 11.206416 7.625328 0.000000 10 C 1.319915 1.359462 5.744495 9.895438 0.000000 11 C 2.203844 1.320740 5.643147 11.271927 2.087515 12 C 2.436052 3.601445 3.344945 9.964771 3.472934 13 C 3.302976 4.373273 2.957443 9.972330 4.272934 14 C 4.627932 5.867290 2.474951 10.038579 5.724053 15 C 5.746882 6.875804 3.182827 10.376017 6.758333 16 C 4.746618 6.430589 1.302605 8.885762 6.005466 17 C 6.066177 8.061722 2.305061 7.760426 7.384452 18 C 5.263442 7.371200 1.379563 6.862674 6.568873 19 C 8.192231 10.339573 6.482966 1.159697 9.056970 20 C 5.626770 7.855158 2.463249 5.388026 6.853661 21 C 6.508995 8.762549 3.726140 4.831122 7.698005 22 C 7.217386 9.472432 4.870930 3.508357 8.298797 23 C 7.145328 9.356015 5.079987 2.595445 8.130423 24 C 6.348370 8.508369 4.247518 3.510324 7.330684 25 C 5.538309 7.718933 2.868372 4.833060 6.651996 26 C 4.004511 4.280654 4.423043 11.315601 4.599902 27 C 4.347675 4.330778 5.191359 11.492652 4.676134 28 C 5.412352 4.865810 6.542506 12.808112 5.492491 29 C 6.105918 5.331640 7.211494 13.891074 6.173148 30 C 5.867494 5.287060 6.683505 13.754197 6.115332 31 C 4.885185 4.781083 5.352279 12.531437 5.377947 32 H 2.098901 2.151005 6.375748 9.608382 1.080703 33 H 3.231966 2.148139 6.120386 12.210919 3.147241 34 H 3.247105 4.988247 1.937787 8.134047 4.363404 35 H 5.105817 6.106563 3.316731 10.932314 6.143078 36 H 6.936566 8.959433 3.347624 7.717481 8.244047 37 H 6.871928 9.082706 4.065206 5.634735 8.087542 38 H 8.034726 10.274450 5.828047 3.489596 9.086225 39 H 6.612765 8.656079 4.887850 3.493199 7.471488 40 H 5.153488 7.216833 2.524732 5.647050 6.237203 41 H 4.137197 4.399939 4.942251 10.692990 4.476326 42 H 7.042761 6.039561 8.286346 14.894102 6.982377 43 H 6.665983 5.968734 7.441420 14.662554 6.890179 44 H 3.260293 3.971961 4.039748 10.879606 4.124384 45 H 2.515778 4.194386 2.735156 9.117437 3.750809 46 H 5.640502 6.899506 3.003080 9.652985 6.634745 47 H 6.653151 7.873850 3.486239 10.574392 7.728605 48 H 6.077560 6.861825 4.185528 11.333149 6.940841 11 12 13 14 15 11 C 0.000000 12 C 2.523568 0.000000 13 C 3.342463 1.553620 0.000000 14 C 4.761335 2.549887 1.564030 0.000000 15 C 5.837209 3.921413 2.559844 1.535467 0.000000 16 C 5.440898 2.967483 2.521461 1.506384 2.487589 17 C 7.217436 4.773405 4.810827 3.917144 4.684970 18 C 6.661228 4.354015 4.257625 3.669239 4.360476 19 C 10.317490 8.893546 8.893190 8.911078 9.277850 20 C 7.362030 5.317737 5.263178 4.931920 5.495722 21 C 8.330495 6.337017 6.493347 6.137915 6.787818 22 C 9.199941 7.409285 7.555973 7.334534 7.902989 23 C 9.202584 7.604200 7.591009 7.529262 7.943038 24 C 8.334780 6.780545 6.573066 6.589992 6.879161 25 C 7.371679 5.594801 5.325057 5.230461 5.568180 26 C 3.217971 2.512093 1.526254 2.538154 3.004442 27 C 3.596528 3.566466 2.532753 3.629520 3.683396 28 C 4.231378 4.701341 3.806300 4.779574 4.687153 29 C 4.541711 5.062923 4.350575 5.134021 5.128861 30 C 4.242234 4.382625 3.849007 4.427912 4.661906 31 C 3.585526 3.107708 2.563076 3.125108 3.627205 32 H 3.130895 4.459247 5.201517 6.632860 7.612633 33 H 1.080539 2.856772 3.532237 4.814757 5.835375 34 H 4.351501 2.649079 1.924707 2.495931 3.085103 35 H 4.880096 2.751890 2.166755 1.092254 2.154914 36 H 8.142003 5.731520 5.869876 4.953926 5.684998 37 H 8.569312 6.484801 6.781321 6.303303 7.067903 38 H 10.027932 8.261515 8.512340 8.264221 8.883859 39 H 8.587510 7.244546 6.918412 7.065567 7.216230 40 H 6.838516 5.129120 4.621896 4.608504 4.788855 41 H 3.895008 3.805257 2.724276 3.871363 3.833916 42 H 5.365404 6.107426 5.433425 6.185888 6.097136 43 H 4.901711 5.065761 4.698239 5.102282 5.375107 44 H 2.739248 1.090517 2.189850 2.811173 4.229378 45 H 3.310236 1.090395 2.180720 2.759542 4.196288 46 H 6.014141 4.218147 2.779599 2.168763 1.091937 47 H 6.795850 4.716487 3.511103 2.172174 1.092423 48 H 5.800437 4.242751 2.824164 2.173754 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431649 0.000000 18 C 2.226543 1.365977 0.000000 19 C 7.735581 6.614223 5.702982 0.000000 20 C 3.596466 2.537589 1.474738 4.228331 0.000000 21 C 4.717006 3.035194 2.503598 3.719941 1.400031 22 C 5.972944 4.411924 3.775541 2.453684 2.420787 23 C 6.316728 5.203104 4.267241 1.435749 2.792582 24 C 5.538059 4.938930 3.764607 2.454453 2.420719 25 C 4.155358 3.756293 2.486671 3.720951 1.399635 26 C 3.866715 6.243209 5.750322 10.265355 6.752586 27 C 4.883114 7.242767 6.558667 10.507969 7.369433 28 C 6.138891 8.536378 7.912677 11.844577 8.751088 29 C 6.585732 8.990915 8.553142 12.888068 9.542764 30 C 5.873634 8.212108 7.955617 12.699925 9.081582 31 C 4.526905 6.846084 6.598004 11.455956 7.748298 32 H 6.799297 7.998955 7.095347 8.865074 7.170426 33 H 5.699350 7.612357 7.191408 11.225694 8.044109 34 H 2.462835 4.205361 3.185428 7.076931 3.780119 35 H 2.119882 4.266229 4.328722 9.791416 5.699005 36 H 3.490197 1.079759 2.208337 6.610873 2.939425 37 H 4.822787 2.754011 2.728960 4.585182 2.160743 38 H 6.860036 5.078035 4.649078 2.674437 3.403826 39 H 6.179604 5.875368 4.633334 2.675804 3.403786 40 H 3.777318 4.022151 2.685794 4.594681 2.150455 41 H 4.905423 7.146670 6.288345 9.751361 6.912185 42 H 7.651104 10.058837 9.631136 13.907148 10.614855 43 H 6.516613 8.769731 8.653907 13.590329 9.854880 44 H 3.359944 5.098480 4.953795 9.791997 6.061797 45 H 2.575707 3.926433 3.506005 8.033143 4.421984 46 H 2.771950 4.808269 4.204324 8.591864 5.104497 47 H 2.697878 4.502106 4.416788 9.466739 5.611000 48 H 3.440251 5.717069 5.413273 10.251122 6.539344 21 22 23 24 25 21 C 0.000000 22 C 1.385615 0.000000 23 C 2.407755 1.399513 0.000000 24 C 2.788466 2.425840 1.398955 0.000000 25 C 2.413867 2.788740 2.407894 1.386145 0.000000 26 C 8.008015 9.045609 9.003345 7.910603 6.707572 27 C 8.683392 9.586925 9.345822 8.140783 7.064440 28 C 10.066598 10.970419 10.706872 9.481875 8.429702 29 C 10.820579 11.824078 11.687597 10.518211 9.384606 30 C 10.294117 11.397971 11.423931 10.348607 9.125663 31 C 8.937144 10.065260 10.151016 9.126055 7.870904 32 H 7.924427 8.356478 8.083309 7.337993 6.851456 33 H 9.042467 9.998872 10.058702 9.171786 8.125719 34 H 5.097967 5.983579 5.823518 4.714423 3.533809 35 H 6.793096 8.061443 8.386490 7.535172 6.162709 36 H 2.942513 4.261602 5.271846 5.280114 4.280161 37 H 1.084489 2.133681 3.385922 3.872706 3.401398 38 H 2.147278 1.083912 2.156859 3.407440 3.872623 39 H 3.872447 3.407568 2.156338 1.083990 2.147782 40 H 3.395033 3.872298 3.391172 2.142852 1.083574 41 H 8.244900 9.033521 8.660444 7.402711 6.428157 42 H 11.898711 12.891123 12.726773 11.537823 10.426046 43 H 11.020224 12.176247 12.285724 11.256883 10.001239 44 H 6.998689 8.151363 8.472717 7.720508 6.496090 45 H 5.339786 6.428706 6.726403 6.026130 4.852247 46 H 6.463398 7.450153 7.320319 6.159933 4.928667 47 H 6.816819 7.973648 8.115847 7.142405 5.826459 48 H 7.844907 8.946965 8.939144 7.825401 6.543303 26 27 28 29 30 26 C 0.000000 27 C 1.393655 0.000000 28 C 2.405870 1.385386 0.000000 29 C 2.824749 2.428674 1.385068 0.000000 30 C 2.442818 2.786015 2.381193 1.390401 0.000000 31 C 1.394778 2.378981 2.720874 2.393861 1.384239 32 H 5.572325 5.508640 6.292908 7.062819 7.113607 33 H 3.039625 3.519028 3.894160 3.886293 3.446723 34 H 3.197242 3.608573 4.993086 5.876782 5.635504 35 H 2.757310 4.039092 4.997744 5.054225 4.098121 36 H 7.296731 8.317864 9.606376 10.030387 9.207009 37 H 8.304845 9.120785 10.489376 11.128775 10.478022 38 H 10.016682 10.602714 11.986991 12.810427 12.338615 39 H 8.138949 8.184971 9.473364 10.602667 10.574523 40 H 5.903451 6.145695 7.489379 8.493344 8.325426 41 H 2.145656 1.081624 2.146254 3.402914 3.867535 42 H 3.907734 3.404378 2.147200 1.083178 2.162558 43 H 3.409870 3.868940 3.377846 2.162518 1.083424 44 H 2.748204 3.987028 4.921748 4.980273 4.052623 45 H 3.461213 4.469832 5.690444 6.120432 5.428958 46 H 3.332391 3.679008 4.772640 5.478637 5.250819 47 H 4.011321 4.744074 5.668944 5.992947 5.429059 48 H 2.669406 3.206168 3.958467 4.274050 3.879668 31 32 33 34 35 31 C 0.000000 32 H 6.416553 0.000000 33 H 2.988128 4.161839 0.000000 34 H 4.435586 4.998983 4.917564 0.000000 35 H 2.822419 7.125924 4.728182 3.497555 0.000000 36 H 7.843457 8.810795 8.542820 5.245125 5.211459 37 H 9.099172 8.380801 9.216088 5.627945 6.805263 38 H 10.991426 9.101080 10.831738 7.004046 8.928513 39 H 9.428097 7.388407 9.449678 5.000193 8.073136 40 H 7.128444 6.502599 7.551238 2.759477 5.623732 41 H 3.366805 5.164325 4.095385 3.167668 4.521737 42 H 3.386832 7.823772 4.648481 6.930005 6.061783 43 H 2.135416 7.907317 3.971431 6.557199 4.570631 44 H 2.816682 5.159608 2.705307 3.630832 2.567503 45 H 4.111921 4.598926 3.800643 2.536539 3.067925 46 H 4.260201 7.381548 6.168872 2.655974 3.061181 47 H 4.435262 8.581578 6.759884 3.899525 2.514157 48 H 3.079731 7.836145 5.637908 3.749905 2.474131 36 37 38 39 40 36 H 0.000000 37 H 2.337124 0.000000 38 H 4.727335 2.458347 0.000000 39 H 6.290532 4.956649 4.302078 0.000000 40 H 4.746000 4.297262 4.956189 2.472912 0.000000 41 H 8.222407 8.793886 10.071605 7.344381 5.464761 42 H 11.094398 12.211886 13.881923 11.581650 9.515134 43 H 9.715423 11.120268 13.085031 11.535328 9.242668 44 H 5.988853 7.000823 8.947620 8.245508 6.077941 45 H 4.832159 5.443263 7.240624 6.601763 4.561698 46 H 5.819327 6.901180 8.477561 6.380902 4.040452 47 H 5.394277 7.008134 8.908222 7.553033 5.154729 48 H 6.714993 8.126463 9.937824 8.086649 5.700458 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950539 2.519439 0.000000 44 H 4.469526 5.977064 4.532766 0.000000 45 H 4.539182 7.175531 6.084657 1.772457 0.000000 46 H 3.518340 6.438985 6.085471 4.762048 4.407933 47 H 4.912624 6.912958 6.009867 4.911719 4.850754 48 H 3.563573 5.175737 4.578364 4.425783 4.754319 46 47 48 46 H 0.000000 47 H 1.776217 0.000000 48 H 1.774208 1.771481 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321721 0.0729834 0.0655262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5361547331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4937022295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.001167 -0.000174 0.000073 Rot= 1.000000 0.000002 0.000011 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1400 614. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356218 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 0.000005427 0.000001469 0.000014161 2 9 -0.000017141 0.000007624 0.000002006 3 9 -0.000010567 0.000001152 0.000003061 4 8 -0.000002680 -0.000005395 0.000004001 5 7 -0.000003620 0.000033750 -0.000025895 6 7 -0.000027034 -0.000029279 -0.000032828 7 7 -0.000020489 -0.000017270 -0.000021737 8 7 -0.000034919 0.000021869 -0.000017446 9 7 -0.000030300 0.000017201 -0.000046274 10 6 -0.000000686 0.000035159 0.000007095 11 6 0.000021560 -0.000023988 0.000049939 12 6 0.000007457 0.000002529 0.000009867 13 6 -0.000008170 0.000011841 0.000017782 14 6 0.000004628 0.000007544 -0.000003500 15 6 0.000002599 0.000008072 -0.000003843 16 6 0.000051210 -0.000011611 0.000000818 17 6 0.000002031 -0.000001416 0.000009694 18 6 -0.000021589 -0.000002151 0.000005825 19 6 0.000000628 -0.000006852 0.000028870 20 6 0.000005824 -0.000012724 -0.000012012 21 6 0.000016920 0.000003206 0.000010699 22 6 -0.000001909 -0.000001756 -0.000001655 23 6 0.000021885 -0.000017133 0.000009114 24 6 0.000005944 -0.000000930 0.000018112 25 6 -0.000019817 0.000000826 -0.000006861 26 6 0.000012400 -0.000030978 0.000021010 27 6 0.000002585 -0.000015620 0.000008859 28 6 0.000003952 0.000018204 -0.000017587 29 6 -0.000002359 -0.000002162 -0.000000599 30 6 0.000000247 -0.000011374 -0.000007640 31 6 -0.000000506 0.000022776 -0.000015613 32 1 0.000014198 -0.000000411 0.000001392 33 1 0.000018373 -0.000008279 0.000009197 34 1 -0.000004640 0.000015703 -0.000014571 35 1 -0.000006303 0.000009681 -0.000005828 36 1 0.000006596 0.000002818 -0.000013980 37 1 0.000000697 -0.000003883 0.000000292 38 1 0.000006099 -0.000002885 -0.000011054 39 1 -0.000002463 -0.000002351 0.000006074 40 1 0.000000679 0.000005828 0.000000888 41 1 0.000004968 -0.000001704 0.000002974 42 1 -0.000000712 0.000000064 0.000011455 43 1 0.000001267 0.000004692 0.000005666 44 1 -0.000003826 0.000002453 0.000003008 45 1 0.000007910 -0.000010768 0.000000466 46 1 0.000004022 -0.000004771 -0.000001503 47 1 -0.000009662 -0.000007603 0.000000220 48 1 -0.000000714 -0.000001165 -0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051210 RMS 0.000014466 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 0.000055825 RMS 0.000009352 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= 3.01D-09 DEPred=-5.30D-08 R=-5.68D-02 Trust test=-5.68D-02 RLast= 3.02D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00197 0.00274 0.00361 0.00394 Eigenvalues --- 0.00598 0.00646 0.00815 0.00963 0.01180 Eigenvalues --- 0.01383 0.01473 0.01555 0.01749 0.01878 Eigenvalues --- 0.01920 0.01983 0.02042 0.02090 0.02108 Eigenvalues --- 0.02142 0.02163 0.02221 0.02253 0.02342 Eigenvalues --- 0.02364 0.02410 0.02501 0.02616 0.02718 Eigenvalues --- 0.03026 0.03058 0.03397 0.04078 0.04239 Eigenvalues --- 0.04529 0.04760 0.04935 0.04999 0.05342 Eigenvalues --- 0.05465 0.05580 0.05749 0.06096 0.06325 Eigenvalues --- 0.07075 0.07654 0.07715 0.08077 0.09906 Eigenvalues --- 0.11277 0.12126 0.13369 0.13840 0.13964 Eigenvalues --- 0.14297 0.14517 0.14831 0.14912 0.15279 Eigenvalues --- 0.15525 0.15628 0.15767 0.16052 0.16110 Eigenvalues --- 0.16466 0.16856 0.17371 0.18677 0.19004 Eigenvalues --- 0.20164 0.20635 0.20901 0.21048 0.21806 Eigenvalues --- 0.22031 0.22484 0.22843 0.23065 0.23629 Eigenvalues --- 0.24224 0.24419 0.24702 0.24855 0.25927 Eigenvalues --- 0.27232 0.27782 0.28398 0.28583 0.29835 Eigenvalues --- 0.30154 0.30703 0.31514 0.32693 0.33516 Eigenvalues --- 0.33719 0.34181 0.34463 0.34540 0.34874 Eigenvalues --- 0.35113 0.35299 0.35434 0.35504 0.35599 Eigenvalues --- 0.35636 0.35781 0.35965 0.36189 0.36586 Eigenvalues --- 0.37046 0.37219 0.37945 0.38477 0.39227 Eigenvalues --- 0.39889 0.40470 0.42292 0.43095 0.44082 Eigenvalues --- 0.44463 0.45216 0.45583 0.46373 0.47269 Eigenvalues --- 0.47872 0.48238 0.48661 0.49504 0.50366 Eigenvalues --- 0.51285 0.51741 0.52037 0.52764 0.57203 Eigenvalues --- 0.58720 0.64424 1.22878 Eigenvalue 1 is 1.11D-07 Eigenvector: D66 D68 D64 D75 D76 1 0.31358 0.30667 0.28582 0.27166 0.25173 D65 D67 D63 D73 D74 1 0.21912 0.21220 0.19135 0.18516 0.16523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-3.84661499D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04016 0.03246 0.57716 0.21037 0.13986 Iteration 1 RMS(Cart)= 0.00111866 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27671 0.00001 0.00005 0.00002 0.00007 3.27678 R2 3.24731 -0.00001 -0.00003 0.00005 0.00002 3.24734 R3 2.56097 0.00002 0.00003 0.00004 0.00008 2.56105 R4 2.53957 -0.00001 -0.00002 0.00003 0.00000 2.53957 R5 2.65227 -0.00001 0.00001 0.00001 0.00002 2.65229 R6 1.83991 -0.00002 -0.00005 -0.00002 -0.00006 1.83984 R7 2.55529 -0.00002 -0.00003 0.00005 0.00002 2.55531 R8 2.54139 -0.00004 -0.00009 -0.00001 -0.00011 2.54128 R9 2.73407 -0.00001 0.00000 0.00011 0.00011 2.73418 R10 2.49428 0.00002 0.00004 0.00007 0.00011 2.49439 R11 2.56901 -0.00001 -0.00001 -0.00002 -0.00003 2.56898 R12 2.49584 -0.00003 -0.00005 -0.00012 -0.00018 2.49566 R13 2.46157 -0.00003 -0.00007 -0.00009 -0.00016 2.46141 R14 2.60700 0.00001 0.00004 0.00004 0.00008 2.60708 R15 2.19151 -0.00006 -0.00004 -0.00001 -0.00005 2.19146 R16 2.04223 0.00001 0.00003 0.00001 0.00004 2.04228 R17 2.04192 -0.00002 -0.00004 -0.00005 -0.00010 2.04182 R18 2.93592 -0.00001 -0.00004 0.00001 -0.00003 2.93588 R19 2.06078 0.00000 0.00001 0.00003 0.00004 2.06082 R20 2.06055 0.00000 0.00000 0.00004 0.00005 2.06059 R21 2.95559 -0.00002 -0.00006 -0.00002 -0.00008 2.95551 R22 2.88420 -0.00001 -0.00007 0.00006 -0.00001 2.88419 R23 2.90161 0.00001 0.00004 0.00004 0.00008 2.90169 R24 2.84665 0.00000 -0.00001 -0.00005 -0.00006 2.84660 R25 2.06406 0.00001 0.00003 0.00000 0.00003 2.06409 R26 2.06346 0.00001 0.00001 0.00002 0.00003 2.06349 R27 2.06438 0.00001 0.00004 -0.00002 0.00001 2.06439 R28 2.06412 0.00000 0.00000 0.00001 0.00002 2.06413 R29 2.58132 -0.00002 -0.00003 0.00000 -0.00003 2.58129 R30 2.04045 -0.00002 -0.00004 -0.00001 -0.00004 2.04041 R31 2.78685 0.00001 0.00003 0.00003 0.00005 2.78691 R32 2.71317 -0.00003 -0.00009 0.00000 -0.00009 2.71308 R33 2.64567 0.00001 0.00003 0.00005 0.00008 2.64576 R34 2.64493 -0.00001 -0.00002 -0.00001 -0.00003 2.64490 R35 2.61843 -0.00001 -0.00004 -0.00004 -0.00007 2.61836 R36 2.04939 0.00000 0.00000 -0.00001 -0.00001 2.04938 R37 2.64470 -0.00002 -0.00003 0.00005 0.00002 2.64472 R38 2.04830 -0.00001 -0.00003 -0.00002 -0.00004 2.04825 R39 2.64364 -0.00001 -0.00003 -0.00001 -0.00004 2.64361 R40 2.61943 0.00002 0.00004 0.00004 0.00008 2.61951 R41 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63363 0.00001 0.00000 0.00000 0.00000 2.63363 R44 2.63575 0.00003 0.00006 0.00005 0.00011 2.63586 R45 2.61800 0.00002 0.00004 0.00002 0.00006 2.61806 R46 2.04397 0.00001 0.00001 -0.00001 0.00001 2.04398 R47 2.61740 -0.00001 -0.00002 -0.00004 -0.00006 2.61734 R48 2.62748 -0.00001 -0.00001 -0.00001 -0.00002 2.62746 R49 2.04691 -0.00001 -0.00003 -0.00002 -0.00005 2.04686 R50 2.61583 -0.00001 -0.00003 -0.00004 -0.00007 2.61576 R51 2.04737 0.00000 0.00000 -0.00002 -0.00002 2.04735 A1 1.56297 0.00001 0.00001 -0.00002 -0.00001 1.56297 A2 1.86276 -0.00002 -0.00007 0.00010 0.00003 1.86278 A3 1.91283 -0.00001 -0.00003 0.00000 -0.00003 1.91280 A4 2.11108 -0.00001 -0.00010 0.00012 0.00001 2.11110 A5 2.25729 0.00002 0.00012 -0.00009 0.00003 2.25733 A6 1.78775 0.00000 0.00002 -0.00007 -0.00005 1.78770 A7 1.78554 -0.00001 -0.00002 0.00000 -0.00002 1.78552 A8 1.95812 0.00001 0.00004 -0.00005 -0.00001 1.95811 A9 2.00967 -0.00001 -0.00004 0.00002 -0.00002 2.00966 A10 2.12250 0.00001 0.00004 -0.00004 0.00000 2.12250 A11 2.15099 0.00000 0.00000 0.00002 0.00002 2.15101 A12 1.92896 0.00003 0.00007 0.00005 0.00011 1.92908 A13 2.14426 -0.00001 0.00002 -0.00003 -0.00001 2.14425 A14 2.20995 -0.00002 -0.00009 -0.00002 -0.00010 2.20984 A15 1.95467 -0.00002 -0.00004 0.00008 0.00004 1.95471 A16 1.90230 0.00001 0.00006 0.00002 0.00008 1.90238 A17 1.85877 0.00001 -0.00004 0.00003 -0.00001 1.85876 A18 1.93042 0.00001 0.00007 -0.00005 0.00002 1.93044 A19 1.91799 -0.00001 -0.00014 0.00001 -0.00013 1.91786 A20 1.89759 0.00000 0.00008 -0.00008 -0.00001 1.89758 A21 1.91452 -0.00001 -0.00006 -0.00008 -0.00014 1.91439 A22 1.92939 0.00000 -0.00003 0.00012 0.00010 1.92949 A23 1.86885 0.00000 -0.00003 0.00001 -0.00002 1.86883 A24 1.91545 0.00001 0.00007 -0.00010 -0.00003 1.91542 A25 1.90764 0.00001 0.00011 -0.00002 0.00009 1.90773 A26 1.92739 -0.00001 -0.00007 0.00006 -0.00001 1.92738 A27 1.94350 0.00000 0.00000 -0.00001 -0.00002 1.94348 A28 1.92682 0.00000 -0.00003 -0.00012 -0.00015 1.92667 A29 1.88490 0.00000 0.00000 0.00009 0.00009 1.88499 A30 1.91505 0.00000 -0.00001 0.00001 0.00000 1.91505 A31 1.90271 0.00000 0.00001 -0.00001 0.00000 1.90271 A32 1.88969 0.00000 0.00004 0.00005 0.00009 1.88978 A33 1.92198 0.00000 0.00002 -0.00007 -0.00005 1.92193 A34 1.92618 0.00000 0.00002 0.00005 0.00007 1.92625 A35 1.92851 0.00000 0.00003 0.00002 0.00005 1.92856 A36 1.89910 0.00000 -0.00002 0.00002 0.00000 1.89909 A37 1.89612 0.00000 -0.00002 -0.00002 -0.00004 1.89608 A38 1.89122 0.00000 -0.00002 -0.00001 -0.00003 1.89120 A39 1.98462 -0.00001 -0.00004 0.00006 0.00003 1.98465 A40 2.14503 -0.00001 -0.00006 -0.00003 -0.00010 2.14493 A41 2.15345 0.00002 0.00010 -0.00003 0.00007 2.15352 A42 1.92600 0.00000 0.00000 -0.00004 -0.00003 1.92596 A43 2.11046 0.00000 -0.00002 0.00007 0.00005 2.11051 A44 2.24650 0.00000 0.00002 -0.00003 -0.00002 2.24648 A45 1.99295 0.00000 -0.00002 0.00004 0.00003 1.99298 A46 2.08169 0.00001 0.00001 0.00004 0.00005 2.08174 A47 2.20850 0.00000 0.00001 -0.00008 -0.00008 2.20842 A48 2.11362 0.00000 -0.00001 -0.00002 -0.00003 2.11360 A49 2.09037 0.00001 0.00004 -0.00004 0.00001 2.09038 A50 2.07919 -0.00001 -0.00003 0.00005 0.00002 2.07921 A51 2.10643 0.00001 0.00003 -0.00002 0.00001 2.10644 A52 2.09984 0.00000 0.00000 -0.00006 -0.00006 2.09978 A53 2.07676 0.00000 -0.00003 0.00008 0.00005 2.07681 A54 2.08831 0.00000 0.00000 -0.00003 -0.00002 2.08829 A55 2.09983 0.00000 0.00003 0.00001 0.00004 2.09987 A56 2.09500 -0.00001 -0.00003 0.00001 -0.00002 2.09498 A57 2.09187 0.00000 0.00006 0.00005 0.00011 2.09198 A58 2.09363 0.00000 -0.00004 -0.00009 -0.00013 2.09350 A59 2.09768 0.00000 -0.00002 0.00004 0.00002 2.09770 A60 2.08855 0.00001 0.00003 0.00000 0.00002 2.08857 A61 2.09486 -0.00001 -0.00006 0.00000 -0.00006 2.09481 A62 2.09977 0.00000 0.00003 0.00000 0.00004 2.09981 A63 2.10616 0.00000 -0.00001 -0.00005 -0.00006 2.10610 A64 2.08480 0.00000 0.00001 -0.00002 -0.00001 2.08479 A65 2.09220 0.00000 0.00000 0.00007 0.00007 2.09228 A66 2.09876 -0.00001 0.00002 0.00000 0.00002 2.09877 A67 2.13995 0.00001 -0.00002 0.00001 -0.00001 2.13994 A68 2.04403 0.00000 0.00000 -0.00002 -0.00001 2.04402 A69 2.09317 -0.00001 -0.00003 -0.00002 -0.00005 2.09312 A70 2.08837 0.00000 0.00002 0.00000 0.00002 2.08839 A71 2.10163 0.00000 0.00000 0.00002 0.00003 2.10165 A72 2.06965 0.00000 0.00000 -0.00004 -0.00005 2.06960 A73 2.07590 0.00000 -0.00001 0.00003 0.00002 2.07591 A74 2.13764 0.00000 0.00001 0.00002 0.00003 2.13767 A75 2.06250 0.00001 0.00001 0.00001 0.00002 2.06252 A76 2.10153 0.00000 -0.00001 0.00000 -0.00001 2.10152 A77 2.11915 0.00000 0.00000 -0.00001 -0.00001 2.11914 A78 2.08142 0.00000 0.00000 -0.00001 -0.00001 2.08141 A79 2.11874 0.00000 0.00002 0.00002 0.00004 2.11878 A80 2.08302 0.00000 -0.00002 -0.00001 -0.00003 2.08299 A81 2.08410 0.00001 0.00002 -0.00004 -0.00002 2.08408 A82 2.05143 -0.00001 -0.00002 0.00002 0.00000 2.05143 A83 2.14761 0.00000 0.00000 0.00001 0.00001 2.14762 A84 3.14058 0.00003 0.00034 0.00016 0.00050 3.14108 A85 3.14259 0.00000 -0.00002 -0.00032 -0.00034 3.14225 D1 0.00007 0.00000 -0.00007 0.00007 0.00000 0.00007 D2 3.12823 0.00000 -0.00008 -0.00025 -0.00033 3.12789 D3 0.00815 0.00000 0.00003 0.00004 0.00007 0.00822 D4 -3.11235 0.00000 0.00003 -0.00001 0.00002 -3.11233 D5 1.24861 0.00000 -0.00029 0.00043 0.00014 1.24874 D6 -0.86600 -0.00001 -0.00033 0.00053 0.00020 -0.86580 D7 -2.96632 0.00000 -0.00021 0.00037 0.00017 -2.96616 D8 0.00540 0.00001 0.00015 -0.00012 0.00003 0.00543 D9 3.08547 0.00001 0.00005 0.00028 0.00033 3.08580 D10 -0.00678 0.00000 -0.00006 0.00014 0.00008 -0.00669 D11 3.14132 -0.00001 -0.00024 0.00008 -0.00015 3.14117 D12 -3.08015 0.00000 0.00007 -0.00032 -0.00025 -3.08040 D13 0.06795 0.00000 -0.00011 -0.00037 -0.00049 0.06747 D14 -1.59130 0.00001 0.00000 -0.00015 -0.00015 -1.59145 D15 2.55015 0.00000 -0.00011 -0.00015 -0.00026 2.54989 D16 0.50583 0.00000 -0.00021 -0.00008 -0.00029 0.50554 D17 1.47533 0.00000 -0.00013 0.00035 0.00022 1.47555 D18 -0.66641 0.00000 -0.00024 0.00035 0.00011 -0.66630 D19 -2.71072 -0.00001 -0.00034 0.00042 0.00008 -2.71065 D20 -0.00249 -0.00001 -0.00020 0.00006 -0.00014 -0.00262 D21 3.13199 0.00000 0.00003 0.00013 0.00016 3.13215 D22 -0.00138 0.00001 0.00017 0.00002 0.00018 -0.00120 D23 -3.13573 0.00000 -0.00006 -0.00005 -0.00011 -3.13584 D24 0.00483 -0.00001 -0.00006 -0.00009 -0.00015 0.00468 D25 3.13961 0.00000 0.00013 -0.00003 0.00010 3.13970 D26 -0.00829 0.00000 0.00008 -0.00016 -0.00008 -0.00836 D27 -3.13637 0.00000 0.00010 0.00017 0.00026 -3.13611 D28 0.01498 0.00000 -0.00006 0.00019 0.00013 0.01511 D29 -3.13694 0.00000 -0.00001 -0.00006 -0.00006 -3.13701 D30 0.94327 0.00000 0.00040 0.00014 0.00054 0.94381 D31 3.06625 0.00000 0.00038 0.00018 0.00055 3.06680 D32 -1.10082 0.00000 0.00041 0.00018 0.00058 -1.10024 D33 3.06896 0.00000 0.00051 0.00018 0.00069 3.06965 D34 -1.09125 0.00000 0.00048 0.00022 0.00070 -1.09054 D35 1.02487 0.00000 0.00051 0.00022 0.00073 1.02560 D36 -1.11896 0.00000 0.00056 0.00005 0.00061 -1.11835 D37 1.00402 0.00001 0.00054 0.00009 0.00063 1.00464 D38 3.12013 0.00000 0.00057 0.00008 0.00065 3.12079 D39 -1.03837 0.00000 0.00017 -0.00004 0.00014 -1.03823 D40 1.09340 0.00000 0.00014 -0.00012 0.00001 1.09341 D41 -3.12686 0.00000 0.00017 -0.00008 0.00009 -3.12678 D42 3.13076 0.00001 0.00022 0.00004 0.00026 3.13102 D43 -1.02065 0.00001 0.00018 -0.00004 0.00014 -1.02051 D44 1.04227 0.00001 0.00021 0.00000 0.00021 1.04248 D45 1.02657 -0.00001 0.00007 0.00009 0.00017 1.02674 D46 -3.12485 -0.00001 0.00004 0.00001 0.00005 -3.12480 D47 -1.06192 -0.00001 0.00007 0.00005 0.00012 -1.06180 D48 -0.03074 0.00000 0.00004 -0.00034 -0.00030 -0.03105 D49 -3.13930 0.00000 0.00007 -0.00020 -0.00014 -3.13944 D50 2.04198 -0.00001 0.00001 -0.00043 -0.00042 2.04155 D51 -1.06658 -0.00001 0.00004 -0.00030 -0.00026 -1.06684 D52 -2.13235 0.00000 0.00013 -0.00053 -0.00040 -2.13275 D53 1.04228 0.00000 0.00016 -0.00040 -0.00024 1.04204 D54 1.00536 0.00000 -0.00011 -0.00032 -0.00043 1.00494 D55 3.10236 0.00000 -0.00012 -0.00030 -0.00042 3.10195 D56 -1.08942 0.00000 -0.00011 -0.00027 -0.00038 -1.08980 D57 -1.13319 0.00000 -0.00006 -0.00016 -0.00022 -1.13341 D58 0.96381 0.00000 -0.00007 -0.00014 -0.00021 0.96360 D59 3.05521 0.00000 -0.00006 -0.00011 -0.00017 3.05504 D60 3.08326 0.00000 -0.00011 -0.00022 -0.00033 3.08293 D61 -1.10292 0.00000 -0.00011 -0.00021 -0.00032 -1.10324 D62 0.98848 0.00000 -0.00011 -0.00017 -0.00028 0.98820 D63 2.36827 0.00000 -0.00001 -0.00062 -0.00062 2.36764 D64 -0.78805 0.00000 -0.00002 -0.00097 -0.00099 -0.78905 D65 -1.76649 0.00000 -0.00004 -0.00071 -0.00075 -1.76725 D66 1.36037 0.00000 -0.00005 -0.00107 -0.00112 1.35925 D67 0.30828 0.00000 -0.00001 -0.00069 -0.00070 0.30758 D68 -2.84804 0.00000 -0.00003 -0.00104 -0.00107 -2.84911 D69 -0.01463 0.00000 0.00000 -0.00013 -0.00013 -0.01476 D70 3.13818 0.00000 -0.00005 0.00013 0.00008 3.13827 D71 3.10378 0.00000 0.00001 -0.00008 -0.00007 3.10371 D72 -0.02660 0.00000 -0.00004 0.00019 0.00015 -0.02645 D73 2.83161 0.00000 0.00054 -0.00062 -0.00008 2.83153 D74 -0.30829 0.00000 0.00065 -0.00057 0.00008 -0.30821 D75 -0.32171 0.00000 0.00060 -0.00090 -0.00030 -0.32201 D76 2.82158 0.00000 0.00070 -0.00085 -0.00014 2.82143 D77 3.13162 0.00000 -0.00002 0.00000 -0.00002 3.13160 D78 -0.02926 0.00000 0.00012 0.00006 0.00017 -0.02909 D79 -0.01166 0.00000 -0.00012 -0.00005 -0.00017 -0.01183 D80 3.11064 0.00000 0.00001 0.00001 0.00002 3.11066 D81 -3.13520 0.00000 -0.00004 -0.00007 -0.00011 -3.13531 D82 0.00029 0.00000 0.00011 0.00008 0.00019 0.00048 D83 0.00806 0.00000 0.00007 -0.00002 0.00005 0.00810 D84 -3.13964 0.00000 0.00021 0.00013 0.00034 -3.13930 D85 0.00721 0.00000 0.00007 0.00008 0.00015 0.00736 D86 3.13899 0.00000 0.00005 0.00000 0.00005 3.13905 D87 -3.11534 0.00000 -0.00006 0.00003 -0.00004 -3.11538 D88 0.01644 0.00000 -0.00008 -0.00005 -0.00013 0.01631 D89 3.13875 0.00000 -0.00002 -0.00011 -0.00013 3.13862 D90 0.00093 0.00000 0.00004 -0.00004 0.00000 0.00093 D91 0.00694 0.00000 0.00000 -0.00003 -0.00003 0.00690 D92 -3.13088 0.00000 0.00006 0.00004 0.00010 -3.13079 D93 3.14090 0.00000 -0.00004 0.00004 0.00000 3.14090 D94 0.00210 0.00000 -0.00001 0.00002 0.00001 0.00211 D95 -0.00447 0.00000 -0.00009 -0.00003 -0.00013 -0.00460 D96 3.13991 0.00000 -0.00007 -0.00005 -0.00012 3.13979 D97 -0.00008 0.00000 0.00004 0.00006 0.00010 0.00002 D98 -3.13555 0.00000 -0.00011 -0.00009 -0.00019 -3.13574 D99 3.13871 0.00000 0.00001 0.00008 0.00010 3.13881 D100 0.00324 0.00000 -0.00013 -0.00007 -0.00020 0.00305 D101 -3.10893 0.00000 0.00007 0.00018 0.00025 -3.10869 D102 0.02631 0.00000 -0.00004 0.00008 0.00004 0.02635 D103 0.00139 0.00000 0.00004 0.00005 0.00009 0.00149 D104 3.13663 0.00000 -0.00007 -0.00005 -0.00011 3.13652 D105 -0.02326 0.00000 -0.00005 0.00031 0.00027 -0.02299 D106 3.10756 0.00000 0.00003 -0.00015 -0.00012 3.10743 D107 -3.13279 0.00000 -0.00002 0.00044 0.00043 -3.13236 D108 -0.00197 0.00000 0.00006 -0.00002 0.00004 -0.00194 D109 3.13971 0.00000 -0.00001 -0.00020 -0.00021 3.13950 D110 0.00008 0.00000 -0.00008 -0.00010 -0.00018 -0.00010 D111 0.00451 0.00000 0.00010 -0.00010 0.00000 0.00451 D112 -3.13511 0.00000 0.00002 0.00001 0.00003 -3.13509 D113 -3.14068 0.00000 -0.00004 0.00020 0.00015 -3.14053 D114 0.00011 0.00000 -0.00009 0.00007 -0.00003 0.00008 D115 -0.00106 0.00000 0.00003 0.00010 0.00012 -0.00093 D116 3.13973 0.00000 -0.00002 -0.00004 -0.00006 3.13968 D117 0.00051 0.00000 0.00007 -0.00006 0.00001 0.00052 D118 3.14133 0.00000 -0.00009 -0.00028 -0.00037 3.14097 D119 -3.14027 0.00000 0.00012 0.00008 0.00019 -3.14008 D120 0.00055 0.00000 -0.00004 -0.00014 -0.00018 0.00037 D121 3.13203 0.00000 -0.00004 -0.00043 -0.00047 3.13156 D122 0.00103 0.00000 -0.00011 0.00002 -0.00009 0.00094 D123 -0.00881 0.00000 0.00012 -0.00022 -0.00010 -0.00891 D124 -3.13981 0.00000 0.00005 0.00024 0.00028 -3.13953 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005499 0.000006 NO RMS Displacement 0.001119 0.000004 NO Predicted change in Energy=-5.327654D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991551 7.927727 6.674377 2 9 0 -2.015029 10.808528 2.835648 3 9 0 2.404800 9.481937 -0.006521 4 8 0 1.073574 8.395242 4.462528 5 7 0 1.118229 11.164662 5.087415 6 7 0 2.142827 10.902275 5.929926 7 7 0 2.712542 12.534972 4.472159 8 7 0 -0.509690 7.358190 6.485165 9 7 0 3.787089 4.282399 11.982521 10 6 0 3.070015 11.748499 5.521808 11 6 0 1.478587 12.133289 4.226972 12 6 0 -0.105880 10.395240 5.141939 13 6 0 -0.065207 9.168771 4.189154 14 6 0 -1.364099 8.316425 4.369301 15 6 0 -1.369185 7.100163 3.432038 16 6 0 -1.496959 7.857841 5.797990 17 6 0 -2.207899 7.237763 8.039219 18 6 0 -0.889494 7.009088 7.764692 19 6 0 2.996747 4.745598 11.271440 20 6 0 0.110906 6.431846 8.681713 21 6 0 -0.106743 6.403706 10.064479 22 6 0 0.833733 5.848651 10.917261 23 6 0 2.017511 5.318524 10.391614 24 6 0 2.250827 5.349710 9.012624 25 6 0 1.301010 5.903517 8.168436 26 6 0 0.058030 9.653816 2.747287 27 6 0 1.183848 9.331240 1.991803 28 6 0 1.306883 9.807643 0.696700 29 6 0 0.343551 10.606629 0.103460 30 6 0 -0.785268 10.934866 0.845901 31 6 0 -0.906487 10.457491 2.139515 32 1 0 4.036514 11.804732 6.002105 33 1 0 0.819195 12.509467 3.458113 34 1 0 0.916492 7.957821 5.318034 35 1 0 -2.220376 8.951845 4.132475 36 1 0 -2.755980 7.024588 8.944754 37 1 0 -1.009092 6.833536 10.485333 38 1 0 0.660025 5.832218 11.987013 39 1 0 3.169389 4.939845 8.608544 40 1 0 1.475763 5.924554 7.099251 41 1 0 1.959812 8.714221 2.424336 42 1 0 0.475000 10.962109 -0.911222 43 1 0 -1.570764 11.556832 0.433665 44 1 0 -0.945425 11.045792 4.894511 45 1 0 -0.215163 10.059882 6.173737 46 1 0 -0.487027 6.482653 3.613257 47 1 0 -2.263163 6.495004 3.599334 48 1 0 -1.361782 7.421660 2.388156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897800 0.000000 3 F 8.727575 5.419655 0.000000 4 O 4.651461 4.243838 4.788054 0.000000 5 N 5.466854 3.874867 5.516793 2.839395 0.000000 6 N 5.980300 5.183735 6.109614 3.095444 1.352210 7 N 7.655922 5.292325 5.429024 4.452378 2.190461 8 N 2.553392 5.243076 7.426071 2.770065 4.369560 9 N 9.349587 12.645956 13.140892 8.990491 10.101032 10 C 7.257362 5.827236 6.011841 4.043783 2.083034 11 C 6.607472 3.986995 5.080354 3.767296 1.344789 12 C 4.094397 3.022356 5.800369 2.419236 1.446868 13 C 4.034850 2.884889 4.878801 1.403532 2.488167 14 C 2.848344 2.997729 5.891590 2.440728 3.845789 15 C 3.718830 3.811137 5.633781 2.950629 5.044567 16 C 1.733996 4.213125 7.180095 2.946167 4.275418 17 C 1.718416 6.313850 9.541867 4.990044 5.932690 18 C 2.539946 6.324401 8.795402 4.084036 5.335500 19 C 8.192597 11.534279 12.246457 7.961142 9.109082 20 C 3.986515 7.606012 9.489489 4.752176 6.027705 21 C 4.705056 8.677558 10.826283 6.061454 6.995601 22 C 6.079262 9.900924 11.618865 6.943070 7.894810 23 C 6.761397 10.173207 11.207373 6.746204 7.944845 24 C 6.292543 9.281770 9.921894 5.600408 7.106597 25 C 4.975512 7.968304 8.991850 4.471485 6.099651 26 C 5.263209 2.374604 3.622199 2.357411 2.980416 27 C 6.428866 3.623158 2.346642 2.644378 3.598410 28 C 7.598897 4.075778 1.343884 4.028743 4.599507 29 C 7.840688 3.615041 2.350696 4.942129 5.074577 30 C 6.919661 2.342513 3.607513 4.794264 4.654733 31 C 5.595728 1.355248 4.064700 3.683734 3.645501 32 H 8.054615 6.902178 6.645409 4.772204 3.124538 33 H 6.771890 3.363552 4.866597 4.242689 2.133670 34 H 4.136832 4.783575 5.734882 0.973603 3.221446 35 H 2.846892 2.274027 6.229329 3.356911 4.117615 36 H 2.454743 7.224153 10.620618 6.052646 6.857753 37 H 4.432920 8.679294 11.346703 6.561296 7.240281 38 H 6.778589 10.754862 12.657391 7.959774 8.732089 39 H 7.115169 9.728615 9.769060 5.789789 7.440024 40 H 4.914277 7.363229 8.000630 3.635707 5.624416 41 H 6.572474 4.511615 2.587753 2.245304 3.715496 42 H 8.875008 4.501430 2.594902 5.985339 6.036424 43 H 7.357685 2.554771 4.506002 5.763672 5.389051 44 H 4.132419 2.332223 6.139199 3.359819 2.076056 45 H 3.536249 3.865595 6.737493 2.712952 2.044155 46 H 4.210860 4.653242 5.519162 2.610505 5.164417 47 H 3.469745 4.387627 6.611644 3.935711 5.954318 48 H 4.613452 3.478198 4.915929 3.343926 5.238943 6 7 8 9 10 6 N 0.000000 7 N 2.261715 0.000000 8 N 4.461466 6.421373 0.000000 9 N 9.119225 11.210046 7.625204 0.000000 10 C 1.319974 1.359445 5.746055 9.899376 0.000000 11 C 2.203784 1.320647 5.643957 11.274493 2.087417 12 C 2.436122 3.601466 3.345294 9.965721 3.473027 13 C 3.303141 4.373476 2.957606 9.972632 4.273240 14 C 4.628251 5.867343 2.474895 10.038387 5.724401 15 C 5.747150 6.876009 3.182278 10.374860 6.758747 16 C 4.747003 6.430652 1.302520 8.885571 6.005893 17 C 6.066843 8.061952 2.305103 7.760393 7.385152 18 C 5.264812 7.372301 1.379607 6.862605 6.570408 19 C 8.195464 10.343372 6.482991 1.159668 9.061140 20 C 5.629012 7.857289 2.463347 5.387929 6.856247 21 C 6.510932 8.764407 3.726245 4.831227 7.700290 22 C 7.219859 9.475027 4.871034 3.508595 8.301811 23 C 7.148471 9.359494 5.080091 2.595370 8.134331 24 C 6.351825 8.512168 4.247646 3.509920 7.334941 25 C 5.541405 7.722116 2.868468 4.832790 6.655661 26 C 4.004275 4.280500 4.423113 11.315809 4.599752 27 C 4.347023 4.330470 5.191464 11.492698 4.675650 28 C 5.411439 4.865007 6.542635 12.808180 5.491559 29 C 6.105121 5.330681 7.211555 13.891218 6.172193 30 C 5.867035 5.286280 6.683550 13.754492 6.114680 31 C 4.885014 4.780641 5.352362 12.531806 5.377655 32 H 2.098973 2.151021 6.377543 9.613171 1.080726 33 H 3.231861 2.147953 6.120836 12.213049 3.147079 34 H 3.247787 4.989149 1.937975 8.134153 4.364450 35 H 5.106128 6.106379 3.316825 10.932364 6.143269 36 H 6.937144 8.959529 3.347639 7.717473 8.244642 37 H 6.873207 9.083787 4.065220 5.635000 8.089039 38 H 8.036946 10.276807 5.828136 3.490056 9.088967 39 H 6.616601 8.660505 4.888022 3.492493 7.476335 40 H 5.156550 7.220032 2.524765 5.646701 6.240857 41 H 4.136452 4.399810 4.942427 10.692936 4.475905 42 H 7.041770 6.038318 8.286397 14.894195 6.981145 43 H 6.665440 5.967655 7.441446 14.662879 6.889323 44 H 3.260365 3.971996 4.039610 10.880260 4.124446 45 H 2.515788 4.194388 2.735484 9.118076 3.750845 46 H 5.640581 6.899675 3.002488 9.651620 6.635077 47 H 6.653454 7.874051 3.485366 10.572558 7.729030 48 H 6.077919 6.862153 4.185160 11.332152 6.941335 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342619 1.553603 0.000000 14 C 4.761258 2.549816 1.563990 0.000000 15 C 5.837301 3.921382 2.559828 1.535506 0.000000 16 C 5.440720 2.967137 2.521270 1.506355 2.487596 17 C 7.217311 4.773088 4.810708 3.917117 4.684922 18 C 6.661885 4.354183 4.257716 3.669204 4.360079 19 C 10.320238 8.894691 8.893750 8.911077 9.276937 20 C 7.363540 5.318410 5.263541 4.931955 5.495126 21 C 8.331740 6.337488 6.493594 6.137955 6.787348 22 C 9.201765 7.410039 7.556369 7.334586 7.902385 23 C 9.205122 7.605322 7.591615 7.529339 7.942269 24 C 8.337612 6.781862 6.573820 6.590109 6.878336 25 C 7.374058 5.595945 5.325703 5.230521 5.567348 26 C 3.217956 2.512158 1.526249 2.538108 3.004491 27 C 3.596433 3.566351 2.532763 3.629653 3.683743 28 C 4.230949 4.701204 3.806313 4.779735 4.687628 29 C 4.541184 5.062899 4.350565 5.134053 5.129152 30 C 4.241803 4.382774 3.849015 4.427824 4.661975 31 C 3.585297 3.107957 2.563117 3.124983 3.627169 32 H 3.130821 4.459370 5.201846 6.633322 7.613133 33 H 1.080487 2.856745 3.532257 4.814420 5.835260 34 H 4.352115 2.649012 1.924709 2.495954 3.084944 35 H 4.879841 2.751999 2.166800 1.092271 2.154963 36 H 8.141736 5.731119 5.869711 4.953882 5.684976 37 H 8.569890 6.484858 6.781306 6.303240 7.067512 38 H 10.029546 8.262132 8.512647 8.264255 8.883298 39 H 8.590846 7.246108 6.919352 7.065761 7.215389 40 H 6.840935 5.130273 4.622575 4.608523 4.787926 41 H 3.895010 3.805033 2.724317 3.871629 3.834431 42 H 5.364689 6.107334 5.433389 6.185940 6.097503 43 H 4.901023 5.065869 4.698216 5.102174 5.375200 44 H 2.739360 1.090538 2.189868 2.810797 4.229230 45 H 3.310242 1.090419 2.180627 2.759653 4.196262 46 H 6.014148 4.217877 2.779356 2.168773 1.091953 47 H 6.795946 4.716497 3.511114 2.172265 1.092430 48 H 5.800724 4.242970 2.824376 2.173832 1.092293 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.226502 1.365960 0.000000 19 C 7.735509 6.614112 5.702941 0.000000 20 C 3.596464 2.537550 1.474767 4.228261 0.000000 21 C 4.717005 3.035159 2.503639 3.719909 1.400073 22 C 5.972931 4.411835 3.775555 2.453731 2.420799 23 C 6.316724 5.203012 4.267248 1.435702 2.792559 24 C 5.538095 4.938876 3.764637 2.454302 2.420699 25 C 4.155361 3.756241 2.486685 3.720878 1.399618 26 C 3.866563 6.243099 5.750369 10.265858 6.752873 27 C 4.883103 7.242778 6.558764 10.508396 7.369708 28 C 6.138926 8.536425 7.912805 11.845043 8.751388 29 C 6.585666 8.990852 8.553197 12.888558 9.543027 30 C 5.873480 8.211958 7.955643 12.700493 9.081864 31 C 4.526729 6.845935 6.598059 11.456570 7.748629 32 H 6.799922 7.999983 7.097216 8.870083 7.173465 33 H 5.698880 7.611879 7.191691 11.227978 8.045194 34 H 2.462743 4.205372 3.185564 7.077350 3.780464 35 H 2.119933 4.266248 4.328804 9.791614 5.699196 36 H 3.490210 1.079737 2.208292 6.610683 2.939315 37 H 4.822696 2.753908 2.728921 4.585215 2.160739 38 H 6.860010 5.077955 4.649089 2.674520 3.403835 39 H 6.179702 5.875354 4.633399 2.675547 3.403783 40 H 3.777295 4.022117 2.685790 4.594615 2.150434 41 H 4.905527 7.146793 6.288515 9.751740 6.912485 42 H 7.651054 10.058781 9.631184 13.907604 10.615095 43 H 6.516438 8.769535 8.653904 13.590895 9.855141 44 H 3.359092 5.097461 4.953387 9.792772 6.061949 45 H 2.575495 3.926242 3.506167 8.033963 4.422546 46 H 2.772033 4.808402 4.203990 8.590798 5.103857 47 H 2.697866 4.501924 4.416045 9.465108 5.609881 48 H 3.440276 5.717013 5.412985 10.250405 6.538915 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407715 1.399525 0.000000 24 C 2.788449 2.425848 1.398936 0.000000 25 C 2.413905 2.788798 2.407926 1.386185 0.000000 26 C 8.008225 9.045964 9.003891 7.911266 6.708099 27 C 8.683559 9.587221 9.346321 8.141435 7.064971 28 C 10.066797 10.970749 10.707405 9.482551 8.430247 29 C 10.820778 11.824421 11.688127 10.518846 9.385086 30 C 10.294367 11.398378 11.424513 10.349261 9.126146 31 C 8.937439 10.065713 10.151644 9.126756 7.871442 32 H 7.927203 8.360111 8.087957 7.342970 6.855677 33 H 9.043327 10.000279 10.060769 9.174110 8.127599 34 H 5.098140 5.983878 5.824032 4.715155 3.534517 35 H 6.793315 8.061682 8.386747 7.535442 6.162908 36 H 2.942403 4.261415 5.271648 5.279957 4.280028 37 H 1.084484 2.133674 3.385908 3.872684 3.401399 38 H 2.147247 1.083889 2.156838 3.407413 3.872658 39 H 3.872426 3.407549 2.156284 1.083986 2.147836 40 H 3.395069 3.872359 3.391226 2.142934 1.083577 41 H 8.245054 9.033787 8.660923 7.403388 6.428745 42 H 11.898886 12.891437 12.727273 11.538427 10.426496 43 H 11.020465 12.176647 12.286291 11.257507 10.001687 44 H 6.998637 8.151637 8.473413 7.721414 6.496772 45 H 5.340155 6.429282 6.727243 6.027115 4.853141 46 H 6.462903 7.449486 7.319428 6.158942 4.927690 47 H 6.815907 7.972489 8.114391 7.140834 5.824936 48 H 7.844571 8.946523 8.938576 7.824800 6.542695 26 27 28 29 30 26 C 0.000000 27 C 1.393656 0.000000 28 C 2.405868 1.385419 0.000000 29 C 2.824748 2.428694 1.385035 0.000000 30 C 2.442848 2.786059 2.381173 1.390392 0.000000 31 C 1.394838 2.379025 2.720849 2.393816 1.384203 32 H 5.572129 5.508030 6.291786 7.061689 7.112854 33 H 3.039637 3.519114 3.893981 3.885965 3.446348 34 H 3.197201 3.608542 4.993092 5.876753 5.635490 35 H 2.757289 4.039203 4.997849 5.054206 4.097984 36 H 7.296581 8.317838 9.606385 10.030284 9.206812 37 H 8.304823 9.120722 10.489346 11.128754 10.478055 38 H 10.016963 10.602914 11.987226 12.810699 12.338973 39 H 8.139804 8.185841 9.474263 10.603502 10.575358 40 H 5.903977 6.146280 7.489963 8.493811 8.325855 41 H 2.145673 1.081628 2.146303 3.402937 3.867581 42 H 3.907708 3.404372 2.147145 1.083154 2.162522 43 H 3.409881 3.868971 3.377824 2.162526 1.083413 44 H 2.748653 3.987381 4.922146 4.980813 4.053295 45 H 3.461226 4.469533 5.690183 6.120405 5.429222 46 H 3.332156 3.679047 4.772837 5.478660 5.250658 47 H 4.011485 4.744500 5.669576 5.993460 5.429359 48 H 2.669712 3.206841 3.959256 4.274579 3.879889 31 32 33 34 35 31 C 0.000000 32 H 6.416223 0.000000 33 H 2.987856 4.161694 0.000000 34 H 4.435604 5.000121 4.917952 0.000000 35 H 2.822262 7.126230 4.727624 3.497653 0.000000 36 H 7.843260 8.811750 8.542190 5.245100 5.211451 37 H 9.099244 8.382736 9.216325 5.627866 6.805383 38 H 10.991830 9.104435 10.832966 7.004231 8.928749 39 H 9.428972 7.394059 9.452489 5.001118 8.073469 40 H 7.128927 6.506740 7.553149 2.760379 5.623850 41 H 3.366865 5.163757 4.095558 3.167671 4.521966 42 H 3.386760 7.822307 4.647997 6.929956 6.061773 43 H 2.135355 7.906362 3.970731 6.557163 4.570465 44 H 2.817378 5.159697 2.705452 3.630657 2.567258 45 H 4.112295 4.598991 3.800655 2.536047 3.068448 46 H 4.259953 7.381974 6.168693 2.655607 3.061209 47 H 4.435419 8.582101 6.759781 3.899227 2.514386 48 H 3.079835 7.836680 5.638019 3.749958 2.474127 36 37 38 39 40 36 H 0.000000 37 H 2.336986 0.000000 38 H 4.727175 2.458380 0.000000 39 H 6.290405 4.956623 4.302011 0.000000 40 H 4.745904 4.297244 4.956226 2.473052 0.000000 41 H 8.222494 8.793806 10.071752 7.345299 5.465471 42 H 11.094303 12.211843 13.882164 11.582458 9.515574 43 H 9.715174 11.120298 13.085392 11.536126 9.243047 44 H 5.987709 7.000317 8.947760 8.246716 6.078660 45 H 4.831904 5.443298 7.241083 6.602898 4.562538 46 H 5.819511 6.900804 8.476945 6.379853 4.039328 47 H 5.394148 7.007444 8.907159 7.551379 5.153096 48 H 6.714941 8.126165 9.937409 8.086046 5.699772 41 42 43 44 45 41 H 0.000000 42 H 4.287612 0.000000 43 H 4.950574 2.519438 0.000000 44 H 4.469720 5.977554 4.533361 0.000000 45 H 4.538649 7.175443 6.084977 1.772489 0.000000 46 H 3.518586 6.439094 6.085358 4.761721 4.407555 47 H 4.913152 6.913587 6.010239 4.911577 4.850795 48 H 3.564409 5.176335 4.578576 4.426004 4.754532 46 47 48 46 H 0.000000 47 H 1.776234 0.000000 48 H 1.774205 1.771477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321861 0.0729682 0.0655224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4967193288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4542668850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.001021 0.000468 -0.000454 Rot= 1.000000 -0.000013 -0.000008 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 9.10D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1364 256. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3125 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356215 A.U. after 7 cycles NFock= 7 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 0.000002102 -0.000000619 0.000014812 2 9 0.000002528 -0.000013476 -0.000016354 3 9 -0.000012678 -0.000000554 -0.000001965 4 8 -0.000008923 -0.000004501 -0.000021968 5 7 -0.000041217 -0.000011703 0.000018271 6 7 0.000009553 0.000019521 -0.000038405 7 7 0.000053749 0.000016958 0.000016018 8 7 0.000026950 -0.000000713 0.000057750 9 7 0.000001808 -0.000018045 0.000009846 10 6 0.000001184 -0.000032824 0.000028354 11 6 -0.000044485 -0.000026638 -0.000017140 12 6 0.000017411 0.000014712 0.000012637 13 6 0.000012962 0.000036124 -0.000001462 14 6 0.000012150 -0.000012903 -0.000014021 15 6 0.000014193 0.000008642 0.000000403 16 6 -0.000055551 -0.000017034 -0.000032776 17 6 0.000008695 0.000018399 -0.000014514 18 6 0.000001138 -0.000027816 0.000002329 19 6 0.000000052 0.000020833 -0.000009628 20 6 -0.000001569 0.000012764 -0.000002788 21 6 -0.000008216 -0.000004988 -0.000036611 22 6 0.000024314 -0.000008054 -0.000004504 23 6 -0.000006504 -0.000007144 0.000003869 24 6 -0.000014025 0.000002260 -0.000011767 25 6 0.000004757 0.000008762 0.000017594 26 6 -0.000010631 -0.000002766 0.000000368 27 6 -0.000010533 0.000004032 -0.000001126 28 6 0.000021426 -0.000013236 0.000009937 29 6 -0.000004617 0.000004590 -0.000006444 30 6 0.000000105 0.000004702 -0.000002401 31 6 0.000014564 0.000017029 0.000049450 32 1 -0.000003561 0.000001325 -0.000001299 33 1 -0.000012782 0.000006259 -0.000015146 34 1 -0.000006143 -0.000002930 0.000006169 35 1 0.000009520 0.000004938 0.000003182 36 1 -0.000003541 0.000001949 -0.000001379 37 1 0.000002021 0.000000972 0.000006297 38 1 0.000000164 -0.000003586 0.000004343 39 1 -0.000002169 -0.000003127 -0.000000665 40 1 -0.000000046 -0.000006030 0.000002562 41 1 0.000002206 -0.000001377 -0.000000366 42 1 0.000000664 0.000003232 -0.000005555 43 1 -0.000006225 0.000001490 -0.000004589 44 1 0.000013548 0.000004560 0.000001239 45 1 0.000009829 0.000002193 -0.000011678 46 1 -0.000006849 -0.000001150 -0.000002043 47 1 -0.000006942 -0.000000035 0.000004999 48 1 -0.000000383 0.000005004 0.000006164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057750 RMS 0.000015896 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 0.000061914 RMS 0.000009452 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= 2.31D-08 DEPred=-5.33D-08 R=-4.33D-01 Trust test=-4.33D-01 RLast= 3.69D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00016 0.00196 0.00260 0.00331 0.00402 Eigenvalues --- 0.00569 0.00787 0.00914 0.00983 0.01042 Eigenvalues --- 0.01355 0.01413 0.01565 0.01820 0.01902 Eigenvalues --- 0.01961 0.01984 0.02059 0.02090 0.02108 Eigenvalues --- 0.02136 0.02188 0.02219 0.02289 0.02346 Eigenvalues --- 0.02358 0.02417 0.02503 0.02542 0.02740 Eigenvalues --- 0.03005 0.03091 0.03514 0.04049 0.04237 Eigenvalues --- 0.04482 0.04725 0.04940 0.05153 0.05369 Eigenvalues --- 0.05475 0.05603 0.05990 0.06171 0.06335 Eigenvalues --- 0.07215 0.07633 0.07877 0.08057 0.10042 Eigenvalues --- 0.11369 0.11790 0.13323 0.13836 0.13987 Eigenvalues --- 0.14448 0.14589 0.14827 0.14909 0.15327 Eigenvalues --- 0.15500 0.15652 0.15768 0.16010 0.16141 Eigenvalues --- 0.16548 0.16928 0.17658 0.18884 0.19442 Eigenvalues --- 0.20229 0.20662 0.20971 0.21049 0.21936 Eigenvalues --- 0.22077 0.22565 0.22911 0.23305 0.23596 Eigenvalues --- 0.24203 0.24408 0.24696 0.24872 0.25705 Eigenvalues --- 0.27233 0.27745 0.28431 0.29273 0.30085 Eigenvalues --- 0.30396 0.30906 0.31609 0.32743 0.33528 Eigenvalues --- 0.33672 0.33823 0.34449 0.34676 0.34825 Eigenvalues --- 0.35289 0.35319 0.35429 0.35566 0.35596 Eigenvalues --- 0.35646 0.35776 0.36010 0.36197 0.36555 Eigenvalues --- 0.37030 0.37311 0.37880 0.38704 0.39643 Eigenvalues --- 0.40164 0.41515 0.41860 0.42726 0.43524 Eigenvalues --- 0.44356 0.45095 0.45564 0.46092 0.46787 Eigenvalues --- 0.47757 0.48249 0.48581 0.49342 0.50341 Eigenvalues --- 0.51392 0.51694 0.52364 0.52753 0.58465 Eigenvalues --- 0.58714 0.64982 1.23041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-4.35048955D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.00521 -0.00980 -0.01158 0.90288 0.12371 Iteration 1 RMS(Cart)= 0.00117712 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27678 0.00000 -0.00001 -0.00002 -0.00003 3.27675 R2 3.24734 -0.00001 -0.00006 -0.00001 -0.00007 3.24727 R3 2.56105 -0.00001 -0.00004 -0.00001 -0.00005 2.56100 R4 2.53957 -0.00001 -0.00003 0.00000 -0.00003 2.53955 R5 2.65229 -0.00001 -0.00001 0.00000 -0.00001 2.65228 R6 1.83984 0.00001 0.00001 0.00002 0.00003 1.83987 R7 2.55531 -0.00001 -0.00005 0.00001 -0.00004 2.55527 R8 2.54128 0.00000 0.00001 -0.00001 0.00000 2.54128 R9 2.73418 -0.00005 -0.00012 0.00000 -0.00012 2.73407 R10 2.49439 -0.00003 -0.00007 0.00002 -0.00005 2.49434 R11 2.56898 0.00001 0.00003 -0.00003 0.00000 2.56898 R12 2.49566 0.00006 0.00012 0.00000 0.00012 2.49578 R13 2.46141 0.00005 0.00008 0.00002 0.00010 2.46151 R14 2.60708 -0.00002 -0.00004 -0.00001 -0.00005 2.60702 R15 2.19146 0.00001 0.00001 -0.00001 0.00000 2.19145 R16 2.04228 0.00000 -0.00001 -0.00001 -0.00001 2.04226 R17 2.04182 0.00002 0.00005 0.00000 0.00005 2.04187 R18 2.93588 -0.00001 -0.00001 -0.00001 -0.00002 2.93587 R19 2.06082 -0.00001 -0.00002 -0.00002 -0.00004 2.06078 R20 2.06059 -0.00001 -0.00004 0.00001 -0.00003 2.06056 R21 2.95551 0.00000 0.00001 0.00000 0.00000 2.95552 R22 2.88419 -0.00002 -0.00006 0.00001 -0.00005 2.88414 R23 2.90169 -0.00001 -0.00003 -0.00001 -0.00004 2.90165 R24 2.84660 0.00002 0.00005 0.00000 0.00005 2.84665 R25 2.06409 -0.00001 0.00000 0.00000 0.00000 2.06409 R26 2.06349 0.00000 -0.00001 0.00001 0.00000 2.06349 R27 2.06439 0.00001 0.00002 0.00000 0.00002 2.06442 R28 2.06413 0.00000 -0.00001 -0.00001 -0.00002 2.06411 R29 2.58129 0.00000 0.00000 0.00001 0.00001 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78691 -0.00001 -0.00003 0.00000 -0.00003 2.78687 R32 2.71308 0.00000 -0.00001 -0.00003 -0.00003 2.71305 R33 2.64576 -0.00002 -0.00005 -0.00001 -0.00006 2.64570 R34 2.64490 -0.00001 0.00001 -0.00002 -0.00002 2.64488 R35 2.61836 0.00002 0.00004 0.00001 0.00004 2.61840 R36 2.04938 0.00000 0.00001 0.00000 0.00000 2.04938 R37 2.64472 -0.00002 -0.00005 -0.00001 -0.00006 2.64466 R38 2.04825 0.00000 0.00001 0.00000 0.00001 2.04826 R39 2.64361 0.00000 0.00000 -0.00002 -0.00002 2.64359 R40 2.61951 -0.00001 -0.00003 0.00001 -0.00002 2.61949 R41 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R43 2.63363 0.00000 0.00001 0.00001 0.00002 2.63365 R44 2.63586 -0.00002 -0.00005 0.00002 -0.00003 2.63583 R45 2.61806 0.00000 -0.00002 0.00001 -0.00001 2.61805 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61734 0.00001 0.00004 0.00000 0.00004 2.61738 R48 2.62746 0.00001 0.00000 0.00000 0.00000 2.62746 R49 2.04686 0.00001 0.00002 0.00000 0.00001 2.04688 R50 2.61576 0.00001 0.00004 0.00000 0.00004 2.61581 R51 2.04735 0.00001 0.00002 0.00000 0.00002 2.04737 A1 1.56297 0.00000 0.00002 -0.00001 0.00001 1.56298 A2 1.86278 -0.00001 -0.00011 -0.00002 -0.00013 1.86265 A3 1.91280 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11110 -0.00001 -0.00013 0.00000 -0.00012 2.11097 A5 2.25733 0.00001 0.00010 0.00001 0.00011 2.25743 A6 1.78770 0.00003 0.00007 0.00001 0.00007 1.78777 A7 1.78552 0.00000 0.00000 0.00001 0.00001 1.78553 A8 1.95811 0.00001 0.00005 0.00000 0.00005 1.95816 A9 2.00966 -0.00001 -0.00002 -0.00001 -0.00003 2.00962 A10 2.12250 0.00000 0.00004 -0.00001 0.00004 2.12253 A11 2.15101 0.00000 -0.00002 0.00001 -0.00001 2.15101 A12 1.92908 -0.00002 -0.00004 0.00001 -0.00004 1.92904 A13 2.14425 0.00001 0.00003 -0.00001 0.00002 2.14427 A14 2.20984 0.00001 0.00002 0.00000 0.00001 2.20986 A15 1.95471 -0.00002 -0.00008 -0.00003 -0.00011 1.95460 A16 1.90238 0.00000 -0.00002 -0.00001 -0.00003 1.90235 A17 1.85876 0.00001 -0.00003 0.00001 -0.00002 1.85874 A18 1.93044 0.00001 0.00006 -0.00001 0.00005 1.93049 A19 1.91786 0.00000 -0.00001 0.00002 0.00001 1.91787 A20 1.89758 0.00000 0.00008 0.00002 0.00011 1.89769 A21 1.91439 0.00001 0.00007 -0.00004 0.00002 1.91441 A22 1.92949 -0.00002 -0.00012 0.00002 -0.00010 1.92939 A23 1.86883 0.00000 -0.00002 0.00005 0.00003 1.86886 A24 1.91542 0.00001 0.00011 0.00000 0.00011 1.91553 A25 1.90773 -0.00001 0.00002 -0.00001 0.00001 1.90774 A26 1.92738 0.00000 -0.00006 -0.00002 -0.00008 1.92730 A27 1.94348 -0.00001 0.00001 0.00002 0.00003 1.94351 A28 1.92667 0.00002 0.00013 -0.00001 0.00012 1.92679 A29 1.88499 -0.00001 -0.00009 -0.00003 -0.00012 1.88487 A30 1.91505 -0.00001 -0.00001 0.00000 -0.00002 1.91503 A31 1.90271 0.00001 0.00001 0.00001 0.00002 1.90273 A32 1.88978 0.00000 -0.00005 0.00000 -0.00004 1.88973 A33 1.92193 0.00001 0.00006 0.00001 0.00008 1.92200 A34 1.92625 -0.00001 -0.00005 0.00001 -0.00004 1.92621 A35 1.92856 -0.00001 -0.00002 -0.00001 -0.00004 1.92852 A36 1.89909 0.00000 -0.00002 0.00000 -0.00002 1.89907 A37 1.89608 0.00000 0.00002 -0.00001 0.00001 1.89609 A38 1.89120 0.00001 0.00001 0.00000 0.00001 1.89121 A39 1.98465 -0.00001 -0.00006 0.00001 -0.00005 1.98459 A40 2.14493 0.00001 0.00003 0.00001 0.00003 2.14496 A41 2.15352 0.00001 0.00004 -0.00001 0.00003 2.15355 A42 1.92596 0.00001 0.00004 0.00002 0.00006 1.92602 A43 2.11051 -0.00001 -0.00008 -0.00002 -0.00010 2.11041 A44 2.24648 0.00000 0.00004 0.00000 0.00004 2.24652 A45 1.99298 -0.00001 -0.00004 -0.00001 -0.00006 1.99292 A46 2.08174 -0.00001 -0.00004 0.00000 -0.00004 2.08170 A47 2.20842 0.00002 0.00008 0.00001 0.00010 2.20851 A48 2.11360 0.00000 0.00002 -0.00001 0.00001 2.11361 A49 2.09038 0.00001 0.00004 0.00002 0.00006 2.09044 A50 2.07921 -0.00001 -0.00006 -0.00001 -0.00007 2.07914 A51 2.10644 0.00000 0.00002 0.00001 0.00003 2.10647 A52 2.09978 0.00001 0.00007 0.00001 0.00007 2.09985 A53 2.07681 -0.00001 -0.00009 -0.00002 -0.00010 2.07671 A54 2.08829 0.00000 0.00003 0.00000 0.00003 2.08832 A55 2.09987 0.00000 -0.00001 0.00000 -0.00001 2.09986 A56 2.09498 0.00000 -0.00001 0.00000 -0.00002 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0.00004 -0.00011 -3.13622 D28 0.01511 -0.00001 -0.00020 -0.00007 -0.00027 0.01485 D29 -3.13701 0.00000 0.00006 -0.00001 0.00005 -3.13696 D30 0.94381 0.00000 -0.00013 -0.00003 -0.00016 0.94365 D31 3.06680 0.00000 -0.00017 -0.00003 -0.00020 3.06660 D32 -1.10024 0.00000 -0.00016 -0.00006 -0.00022 -1.10046 D33 3.06965 0.00000 -0.00017 -0.00007 -0.00024 3.06941 D34 -1.09054 -0.00001 -0.00021 -0.00007 -0.00028 -1.09082 D35 1.02560 0.00000 -0.00020 -0.00010 -0.00030 1.02530 D36 -1.11835 0.00001 -0.00004 -0.00004 -0.00007 -1.11843 D37 1.00464 0.00000 -0.00008 -0.00004 -0.00011 1.00453 D38 3.12079 0.00001 -0.00007 -0.00006 -0.00013 3.12065 D39 -1.03823 0.00001 0.00004 0.00000 0.00004 -1.03819 D40 1.09341 0.00001 0.00012 0.00000 0.00013 1.09354 D41 -3.12678 0.00001 0.00009 -0.00001 0.00007 -3.12670 D42 3.13102 0.00000 -0.00003 0.00004 0.00000 3.13103 D43 -1.02051 0.00000 0.00005 0.00004 0.00009 -1.02043 D44 1.04248 0.00000 0.00001 0.00002 0.00004 1.04252 D45 1.02674 0.00000 -0.00009 0.00006 -0.00003 1.02671 D46 -3.12480 0.00000 -0.00001 0.00006 0.00006 -3.12474 D47 -1.06180 0.00000 -0.00005 0.00005 0.00000 -1.06180 D48 -0.03105 0.00000 0.00032 0.00005 0.00037 -0.03068 D49 -3.13944 -0.00001 0.00020 0.00010 0.00029 -3.13915 D50 2.04155 0.00000 0.00041 0.00002 0.00042 2.04198 D51 -1.06684 0.00000 0.00028 0.00007 0.00034 -1.06649 D52 -2.13275 0.00001 0.00051 0.00000 0.00052 -2.13224 D53 1.04204 0.00001 0.00038 0.00005 0.00044 1.04248 D54 1.00494 0.00001 0.00033 0.00003 0.00036 1.00530 D55 3.10195 0.00001 0.00032 0.00004 0.00036 3.10230 D56 -1.08980 0.00001 0.00029 0.00004 0.00032 -1.08947 D57 -1.13341 -0.00001 0.00017 0.00002 0.00020 -1.13322 D58 0.96360 -0.00001 0.00016 0.00004 0.00019 0.96379 D59 3.05504 -0.00001 0.00013 0.00003 0.00016 3.05520 D60 3.08293 0.00000 0.00023 0.00001 0.00025 3.08318 D61 -1.10324 0.00000 0.00022 0.00002 0.00024 -1.10300 D62 0.98820 0.00000 0.00019 0.00002 0.00021 0.98841 D63 2.36764 0.00000 0.00069 -0.00007 0.00063 2.36827 D64 -0.78905 0.00001 0.00104 -0.00007 0.00096 -0.78808 D65 -1.76725 0.00000 0.00079 -0.00005 0.00074 -1.76651 D66 1.35925 0.00001 0.00113 -0.00006 0.00107 1.36033 D67 0.30758 0.00000 0.00076 -0.00003 0.00073 0.30831 D68 -2.84911 0.00001 0.00110 -0.00004 0.00106 -2.84805 D69 -0.01476 0.00000 0.00014 0.00007 0.00021 -0.01455 D70 3.13827 0.00000 -0.00014 0.00001 -0.00014 3.13813 D71 3.10371 0.00000 0.00009 -0.00004 0.00006 3.10377 D72 -0.02645 0.00000 -0.00019 -0.00010 -0.00029 -0.02674 D73 2.83153 0.00000 0.00066 -0.00040 0.00026 2.83179 D74 -0.30821 0.00000 0.00061 -0.00045 0.00016 -0.30805 D75 -0.32201 0.00001 0.00096 -0.00034 0.00062 -0.32139 D76 2.82143 0.00001 0.00091 -0.00039 0.00052 2.82195 D77 3.13160 0.00000 0.00001 0.00001 0.00002 3.13162 D78 -0.02909 0.00000 -0.00005 -0.00002 -0.00006 -0.02915 D79 -0.01183 0.00000 0.00006 0.00006 0.00012 -0.01171 D80 3.11066 0.00000 0.00000 0.00003 0.00004 3.11070 D81 -3.13531 0.00000 0.00008 0.00002 0.00010 -3.13521 D82 0.00048 0.00000 -0.00008 -0.00005 -0.00012 0.00035 D83 0.00810 0.00000 0.00003 -0.00003 0.00000 0.00810 D84 -3.13930 0.00000 -0.00013 -0.00010 -0.00022 -3.13952 D85 0.00736 0.00000 -0.00009 -0.00005 -0.00014 0.00723 D86 3.13905 0.00000 0.00000 -0.00002 -0.00002 3.13903 D87 -3.11538 0.00000 -0.00004 -0.00002 -0.00005 -3.11543 D88 0.01631 0.00000 0.00005 0.00001 0.00006 0.01637 D89 3.13862 0.00000 0.00010 -0.00005 0.00005 3.13867 D90 0.00093 0.00000 0.00004 -0.00001 0.00003 0.00096 D91 0.00690 0.00000 0.00001 -0.00008 -0.00006 0.00684 D92 -3.13079 0.00000 -0.00005 -0.00004 -0.00008 -3.13087 D93 3.14090 0.00000 -0.00002 0.00009 0.00006 3.14096 D94 0.00211 0.00000 -0.00001 0.00008 0.00007 0.00218 D95 -0.00460 0.00000 0.00004 0.00005 0.00009 -0.00451 D96 3.13979 0.00000 0.00005 0.00004 0.00009 3.13988 D97 0.00002 0.00000 -0.00007 -0.00003 -0.00010 -0.00008 D98 -3.13574 0.00000 0.00008 0.00004 0.00012 -3.13562 D99 3.13881 0.00000 -0.00008 -0.00002 -0.00011 3.13870 D100 0.00305 0.00000 0.00007 0.00005 0.00012 0.00316 D101 -3.10869 0.00000 -0.00018 0.00007 -0.00011 -3.10880 D102 0.02635 0.00000 -0.00008 0.00003 -0.00005 0.02630 D103 0.00149 0.00000 -0.00006 0.00003 -0.00004 0.00145 D104 3.13652 0.00000 0.00004 -0.00002 0.00002 3.13654 D105 -0.02299 -0.00001 -0.00032 -0.00012 -0.00043 -0.02343 D106 3.10743 0.00000 0.00016 -0.00007 0.00009 3.10753 D107 -3.13236 -0.00001 -0.00044 -0.00007 -0.00051 -3.13287 D108 -0.00194 0.00000 0.00004 -0.00002 0.00002 -0.00192 D109 3.13950 0.00001 0.00020 -0.00006 0.00014 3.13963 D110 -0.00010 0.00000 0.00009 -0.00002 0.00007 -0.00003 D111 0.00451 0.00000 0.00010 -0.00002 0.00007 0.00459 D112 -3.13509 0.00000 -0.00001 0.00002 0.00001 -3.13508 D113 -3.14053 0.00000 -0.00019 0.00005 -0.00014 -3.14067 D114 0.00008 0.00000 -0.00007 0.00001 -0.00006 0.00003 D115 -0.00093 0.00000 -0.00009 0.00001 -0.00007 -0.00101 D116 3.13968 0.00000 0.00004 -0.00003 0.00001 3.13968 D117 0.00052 0.00000 0.00006 -0.00001 0.00005 0.00057 D118 3.14097 0.00001 0.00026 -0.00003 0.00024 3.14120 D119 -3.14008 0.00000 -0.00007 0.00003 -0.00003 -3.14011 D120 0.00037 0.00000 0.00014 0.00001 0.00015 0.00052 D121 3.13156 0.00001 0.00044 0.00006 0.00050 3.13206 D122 0.00094 0.00000 -0.00003 0.00001 -0.00002 0.00092 D123 -0.00891 0.00001 0.00023 0.00008 0.00031 -0.00860 D124 -3.13953 -0.00001 -0.00024 0.00003 -0.00020 -3.13974 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005548 0.000006 NO RMS Displacement 0.001177 0.000004 NO Predicted change in Energy=-8.149060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992079 7.926127 6.673600 2 9 0 -2.014944 10.809273 2.836355 3 9 0 2.403577 9.481524 -0.007299 4 8 0 1.073372 8.394803 4.462070 5 7 0 1.118658 11.163793 5.087825 6 7 0 2.143115 10.900672 5.930245 7 7 0 2.713909 12.533088 4.472659 8 7 0 -0.509806 7.358239 6.485045 9 7 0 3.787426 4.284842 11.983470 10 6 0 3.070854 11.746311 5.522259 11 6 0 1.479653 12.132183 4.227382 12 6 0 -0.105665 10.394818 5.142194 13 6 0 -0.065294 9.168622 4.189057 14 6 0 -1.364233 8.316304 4.369008 15 6 0 -1.369508 7.100358 3.431370 16 6 0 -1.497250 7.857259 5.797565 17 6 0 -2.208338 7.236578 8.038555 18 6 0 -0.889731 7.008641 7.764370 19 6 0 2.997210 4.747759 11.272067 20 6 0 0.110870 6.432101 8.681585 21 6 0 -0.107279 6.403275 10.064227 22 6 0 0.833428 5.848894 10.917231 23 6 0 2.017874 5.319997 10.391933 24 6 0 2.251640 5.351766 9.013041 25 6 0 1.301669 5.905006 8.168675 26 6 0 0.057796 9.654040 2.747331 27 6 0 1.183239 9.331093 1.991431 28 6 0 1.306125 9.807708 0.696398 29 6 0 0.343013 10.607359 0.103642 30 6 0 -0.785426 10.935959 0.846505 31 6 0 -0.906500 10.458333 2.140064 32 1 0 4.037349 11.801939 6.002617 33 1 0 0.820504 12.508829 3.458508 34 1 0 0.916367 7.957536 5.317687 35 1 0 -2.220401 8.951950 4.132396 36 1 0 -2.756605 7.022979 8.943877 37 1 0 -1.010168 6.832093 10.484958 38 1 0 0.659294 5.831960 11.986912 39 1 0 3.170683 4.942780 8.609175 40 1 0 1.476812 5.926344 7.099567 41 1 0 1.959024 8.713562 2.423573 42 1 0 0.474319 10.962990 -0.911012 43 1 0 -1.570825 11.558264 0.434574 44 1 0 -0.944952 11.045729 4.894923 45 1 0 -0.214977 10.059200 6.173886 46 1 0 -0.487602 6.482465 3.612511 47 1 0 -2.263728 6.495443 3.598331 48 1 0 -1.361832 7.422220 2.387614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898140 0.000000 3 F 8.727358 5.419651 0.000000 4 O 4.651711 4.243855 4.788075 0.000000 5 N 5.467662 3.874825 5.517367 2.839177 0.000000 6 N 5.980862 5.183625 6.110339 3.095039 1.352189 7 N 7.656797 5.292550 5.429398 4.451615 2.190485 8 N 2.553376 5.242901 7.426080 2.770080 4.368794 9 N 9.349618 12.645371 13.141502 8.990513 10.099119 10 C 7.257999 5.827303 6.012531 4.043085 2.083057 11 C 6.608425 3.987137 5.080566 3.766716 1.344790 12 C 4.095245 3.022253 5.800662 2.419247 1.446805 13 C 4.035197 2.884904 4.878795 1.403529 2.488018 14 C 2.848380 2.997890 5.891196 2.440644 3.845730 15 C 3.718426 3.811388 5.632989 2.950524 5.044434 16 C 1.733983 4.213212 7.179911 2.946285 4.275497 17 C 1.718379 6.313828 9.541766 4.990225 5.932852 18 C 2.539966 6.324258 8.795446 4.084165 5.335055 19 C 8.192649 11.533641 12.246837 7.961039 9.107102 20 C 3.986529 7.605619 9.489582 4.752148 6.026579 21 C 4.705051 8.677220 10.826617 6.061706 6.995000 22 C 6.079293 9.900461 11.619239 6.943221 7.893762 23 C 6.761475 10.172636 11.207635 6.746094 7.943054 24 C 6.292608 9.281141 9.921921 5.599976 7.104268 25 C 4.975586 7.967772 8.991786 4.471032 6.097538 26 C 5.263365 2.374603 3.622214 2.357414 2.980385 27 C 6.428836 3.623160 2.346651 2.644385 3.598697 28 C 7.598806 4.075788 1.343870 4.028742 4.599864 29 C 7.840675 3.615031 2.350689 4.942137 5.074773 30 C 6.919787 2.342492 3.607506 4.794258 4.654701 31 C 5.595950 1.355223 4.064718 3.683716 3.645303 32 H 8.055123 6.902236 6.646249 4.771480 3.124553 33 H 6.773018 3.363827 4.866468 4.242203 2.133704 34 H 4.137081 4.783513 5.734963 0.973619 3.220845 35 H 2.847019 2.274111 6.228860 3.356790 4.117573 36 H 2.454645 7.224120 10.620521 6.052869 6.858071 37 H 4.432982 8.679209 11.347273 6.561889 7.240481 38 H 6.778594 10.754436 12.657919 7.960080 8.731372 39 H 7.115226 9.727894 9.768944 5.789098 7.437184 40 H 4.914425 7.362767 8.000358 3.634893 5.621944 41 H 6.572382 4.511631 2.587765 2.245319 3.715924 42 H 8.874954 4.501424 2.594895 5.985354 6.036684 43 H 7.357842 2.554757 4.505993 5.763678 5.389033 44 H 4.133562 2.332059 6.139313 3.359821 2.075966 45 H 3.537232 3.865437 6.737772 2.713000 2.044073 46 H 4.210325 4.653650 5.518722 2.610638 5.164442 47 H 3.469097 4.387668 6.610672 3.935715 5.954210 48 H 4.613167 3.478513 4.914738 3.343577 5.238640 6 7 8 9 10 6 N 0.000000 7 N 2.261669 0.000000 8 N 4.460339 6.420366 0.000000 9 N 9.116716 11.207064 7.625264 0.000000 10 C 1.319946 1.359444 5.744846 9.896173 0.000000 11 C 2.203757 1.320709 5.643185 11.272244 2.087468 12 C 2.435964 3.601454 3.344756 9.964488 3.472931 13 C 3.302848 4.373103 2.957472 9.972344 4.272860 14 C 4.627949 5.867134 2.474984 10.038541 5.724066 15 C 5.746762 6.875546 3.182848 10.375910 6.758218 16 C 4.746812 6.430600 1.302573 8.885685 6.005672 17 C 6.066770 8.062081 2.305040 7.760431 7.385073 18 C 5.264036 7.371642 1.379578 6.862630 6.569537 19 C 8.192856 10.340385 6.483004 1.159667 9.057895 20 C 5.627434 7.855757 2.463282 5.387971 6.854464 21 C 6.510043 8.763523 3.726195 4.831146 7.699223 22 C 7.218432 9.473498 4.871003 3.508451 8.300079 23 C 7.146068 9.356867 5.080095 2.595352 8.131421 24 C 6.348682 8.508827 4.247621 3.510045 7.331226 25 C 5.538527 7.719225 2.868438 4.832865 6.652396 26 C 4.004196 4.280258 4.423051 11.315683 4.599602 27 C 4.347321 4.330382 5.191447 11.492924 4.675801 28 C 5.411865 4.865152 6.542625 12.808470 5.491939 29 C 6.105383 5.330843 7.211545 13.891311 6.172498 30 C 5.867027 5.286318 6.683500 13.754284 6.114756 31 C 4.884801 4.780478 5.352271 12.531464 5.377497 32 H 2.098963 2.151010 6.376192 9.609361 1.080718 33 H 3.231865 2.148039 6.120313 12.211125 3.147153 34 H 3.246874 4.988076 1.938001 8.134146 4.363311 35 H 5.105884 6.106369 3.316777 10.932303 6.143090 36 H 6.937272 8.959890 3.347591 7.717569 8.244793 37 H 6.873277 9.083933 4.065280 5.634797 8.089046 38 H 8.035968 10.275726 5.828110 3.489813 9.087734 39 H 6.612794 8.656337 4.887982 3.492724 7.471750 40 H 5.153175 7.216656 2.524799 5.646767 6.237058 41 H 4.136918 4.399703 4.942426 10.693374 4.476113 42 H 7.042128 6.038616 8.286398 14.894362 6.981588 43 H 6.665446 5.967860 7.441383 14.662556 6.889491 44 H 3.260228 3.972129 4.039235 10.878993 4.124447 45 H 2.515558 4.194362 2.734764 9.116672 3.750686 46 H 5.640312 6.899244 3.003153 9.652895 6.634593 47 H 6.653129 7.873657 3.486226 10.574203 7.728575 48 H 6.077378 6.861491 4.185569 11.333069 6.940639 11 12 13 14 15 11 C 0.000000 12 C 2.523599 0.000000 13 C 3.342309 1.553595 0.000000 14 C 4.761164 2.549908 1.563992 0.000000 15 C 5.837004 3.921439 2.559840 1.535486 0.000000 16 C 5.440810 2.967360 2.521402 1.506383 2.487588 17 C 7.217567 4.773324 4.810828 3.917128 4.684906 18 C 6.661453 4.353937 4.257708 3.669280 4.360446 19 C 10.317960 8.893394 8.893368 8.911169 9.277902 20 C 7.362366 5.317641 5.263306 4.931984 5.495711 21 C 8.331117 6.337099 6.493576 6.138008 6.787779 22 C 9.200620 7.409343 7.556230 7.334647 7.902987 23 C 9.203111 7.604143 7.591257 7.529418 7.943140 24 C 8.335020 6.780318 6.573233 6.590149 6.879341 25 C 7.371785 5.594514 5.325142 5.230570 5.568313 26 C 3.217673 2.512138 1.526223 2.538019 3.004397 27 C 3.596310 3.566524 2.532745 3.629365 3.683222 28 C 4.230975 4.701378 3.806296 4.779452 4.687091 29 C 4.541175 5.062953 4.350551 5.133904 5.128894 30 C 4.241682 4.382676 3.848990 4.427825 4.662029 31 C 3.585024 3.107757 2.563075 3.125060 3.627374 32 H 3.130867 4.459247 5.201446 6.632905 7.612508 33 H 1.080512 2.856856 3.532042 4.814494 5.835104 34 H 4.351292 2.648715 1.924628 2.495965 3.085153 35 H 4.879888 2.752030 2.166712 1.092271 2.154959 36 H 8.142186 5.731455 5.869860 4.953869 5.684871 37 H 8.570148 6.485080 6.781631 6.303419 7.067828 38 H 10.028764 8.261658 8.512631 8.264326 8.883815 39 H 8.587619 7.244248 6.918579 7.065773 7.216519 40 H 6.838267 5.128626 4.621854 4.608623 4.789104 41 H 3.894932 3.805320 2.724313 3.871249 3.833693 42 H 5.364775 6.107414 5.433383 6.185777 6.097205 43 H 4.901040 5.065766 4.698208 5.102231 5.375337 44 H 2.739472 1.090518 2.189880 2.811076 4.229443 45 H 3.310273 1.090402 2.180614 2.759721 4.196317 46 H 6.013941 4.218094 2.779603 2.168810 1.091953 47 H 6.795694 4.716554 3.511119 2.172227 1.092442 48 H 5.800219 4.242878 2.824204 2.173779 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431651 0.000000 18 C 2.226557 1.365964 0.000000 19 C 7.735589 6.614194 5.702967 0.000000 20 C 3.596484 2.537598 1.474749 4.228305 0.000000 21 C 4.717044 3.035160 2.503606 3.719874 1.400043 22 C 5.972987 4.411892 3.775556 2.453642 2.420812 23 C 6.316804 5.203129 4.267291 1.435685 2.792621 24 C 5.538137 4.938983 3.764655 2.454363 2.420719 25 C 4.155407 3.756351 2.486707 3.720903 1.399610 26 C 3.866590 6.243119 5.750359 10.265616 6.752709 27 C 4.883018 7.242755 6.558797 10.508456 7.369687 28 C 6.138816 8.536359 7.912825 11.845152 8.751375 29 C 6.585618 8.990795 8.553197 12.888498 9.542943 30 C 5.873506 8.211923 7.955599 12.700177 9.081660 31 C 4.526796 6.845924 6.597990 11.456138 7.748360 32 H 6.799584 7.999761 7.096168 8.866254 7.171420 33 H 5.699147 7.612315 7.191483 11.226040 8.044298 34 H 2.462902 4.205554 3.185695 7.077232 3.780421 35 H 2.119925 4.266230 4.328784 9.791506 5.699086 36 H 3.490169 1.079736 2.208316 6.610861 2.939448 37 H 4.822849 2.753927 2.728970 4.585092 2.160759 38 H 6.860068 5.077971 4.649077 2.674387 3.403840 39 H 6.179720 5.875457 4.633405 2.675653 3.403788 40 H 3.777392 4.022282 2.685863 4.594609 2.150434 41 H 4.905395 7.146776 6.288583 9.751988 6.912557 42 H 7.650991 10.058705 9.631188 13.907606 10.615035 43 H 6.516481 8.769488 8.653836 13.590482 9.854889 44 H 3.359485 5.097862 4.953267 9.791477 6.061281 45 H 2.575730 3.926535 3.505830 8.032497 4.421603 46 H 2.771986 4.808272 4.204344 8.591969 5.104529 47 H 2.697899 4.501992 4.416686 9.466683 5.610899 48 H 3.440256 5.717007 5.413265 10.251219 6.539362 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407729 1.399494 0.000000 24 C 2.788398 2.425778 1.398928 0.000000 25 C 2.413820 2.788720 2.407916 1.386172 0.000000 26 C 8.008226 9.045883 9.003653 7.910855 6.707715 27 C 8.683755 9.587387 9.346333 8.141225 7.064733 28 C 10.066981 10.970919 10.707452 9.482403 8.430067 29 C 10.820829 11.824432 11.688040 10.518626 9.384876 30 C 10.294246 11.398176 11.424216 10.348878 9.125822 31 C 8.937260 10.065433 10.151246 9.126264 7.871020 32 H 7.925919 8.358067 8.084550 7.338674 6.851976 33 H 9.042903 9.999372 10.059094 9.171943 8.125741 34 H 5.098355 5.983990 5.823908 4.714725 3.534044 35 H 6.793206 8.061564 8.386648 7.535329 6.162824 36 H 2.942473 4.261566 5.271875 5.280176 4.280233 37 H 1.084486 2.133632 3.385872 3.872635 3.401360 38 H 2.147266 1.083895 2.156804 3.407354 3.872585 39 H 3.872371 3.407481 2.156267 1.083982 2.147820 40 H 3.394999 3.872273 3.391176 2.142867 1.083569 41 H 8.245400 9.034130 8.661091 7.403268 6.428553 42 H 11.898956 12.891481 12.727235 11.538264 10.426334 43 H 11.020259 12.176347 12.285916 11.257085 10.001344 44 H 6.998269 8.150945 8.472276 7.719994 6.495521 45 H 5.339676 6.428464 6.725889 6.025358 4.851466 46 H 6.463402 7.450199 7.320472 6.160167 4.928852 47 H 6.816640 7.973499 8.115837 7.142522 5.826552 48 H 7.844906 8.947004 8.939288 7.825615 6.543458 26 27 28 29 30 26 C 0.000000 27 C 1.393665 0.000000 28 C 2.405882 1.385414 0.000000 29 C 2.824758 2.428699 1.385058 0.000000 30 C 2.442842 2.786053 2.381190 1.390394 0.000000 31 C 1.394822 2.379028 2.720881 2.393847 1.384225 32 H 5.572001 5.508234 6.292258 7.062085 7.112986 33 H 3.039295 3.518792 3.893730 3.885705 3.446083 34 H 3.197186 3.608582 4.993131 5.876781 5.635474 35 H 2.757085 4.038843 4.997478 5.053942 4.097868 36 H 7.296610 8.317829 9.606321 10.030212 9.206758 37 H 8.305107 9.121187 10.489777 11.129036 10.478168 38 H 10.016983 10.603212 11.987521 12.810799 12.338828 39 H 8.139241 8.185461 9.473972 10.603172 10.574877 40 H 5.903498 6.145857 7.489639 8.493549 8.325548 41 H 2.145690 1.081635 2.146291 3.402946 3.867582 42 H 3.907726 3.404384 2.147172 1.083162 2.162534 43 H 3.409886 3.868975 3.377846 2.162524 1.083422 44 H 2.748536 3.987411 4.922160 4.980702 4.053047 45 H 3.461190 4.469684 5.690331 6.120432 5.429098 46 H 3.332399 3.678899 4.772673 5.478762 5.251009 47 H 4.011286 4.743904 5.668877 5.992980 5.429190 48 H 2.669413 3.205955 3.958378 4.274124 3.879900 31 32 33 34 35 31 C 0.000000 32 H 6.416092 0.000000 33 H 2.987536 4.161763 0.000000 34 H 4.435552 4.998909 4.917317 0.000000 35 H 2.822218 7.125981 4.727855 3.497583 0.000000 36 H 7.843240 8.811770 8.542806 5.245319 5.211410 37 H 9.099320 8.382612 9.216707 5.628397 6.805403 38 H 10.991608 9.102949 10.832370 7.004478 8.928628 39 H 9.428369 7.388729 9.449751 5.000459 8.073338 40 H 7.128518 6.502482 7.550971 2.759518 5.623859 41 H 3.366873 5.164016 4.095286 3.167744 4.521559 42 H 3.386799 7.822870 4.647813 6.929997 6.061499 43 H 2.135386 7.906586 3.970668 6.557146 4.570417 44 H 2.817049 5.159667 2.705695 3.630451 2.567514 45 H 4.112083 4.598777 3.800813 2.535745 3.068454 46 H 4.260411 7.381368 6.168624 2.656048 3.061247 47 H 4.435438 8.581554 6.759649 3.899603 2.514266 48 H 3.080031 7.835901 5.637641 3.749945 2.474163 36 37 38 39 40 36 H 0.000000 37 H 2.336966 0.000000 38 H 4.727257 2.458299 0.000000 39 H 6.290628 4.956570 4.301956 0.000000 40 H 4.746147 4.297247 4.956146 2.472956 0.000000 41 H 8.222505 8.794428 10.072258 7.344970 5.464982 42 H 11.094206 12.212132 13.882296 11.582197 9.515366 43 H 9.715098 11.120308 13.085125 11.535625 9.242768 44 H 5.988208 7.000533 8.947250 8.245005 6.077294 45 H 4.832325 5.443518 7.240523 6.600839 4.560651 46 H 5.819278 6.901149 8.477566 6.381249 4.040762 47 H 5.394078 7.007880 8.908005 7.553287 5.155014 48 H 6.714862 8.126433 9.937827 8.086973 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287626 0.000000 43 H 4.950584 2.519438 0.000000 44 H 4.469860 5.977463 4.533115 0.000000 45 H 4.538928 7.175496 6.084835 1.772526 0.000000 46 H 3.518145 6.439151 6.085753 4.762051 4.407720 47 H 4.912407 6.913036 6.010128 4.911764 4.850899 48 H 3.563277 5.175852 4.578745 4.426083 4.754450 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774201 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321956 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5457374334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5032837495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000560 -0.000505 0.000544 Rot= 1.000000 0.000017 0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3672 3671. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 7 cycles NFock= 7 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 0.000000590 0.000002797 0.000001096 2 9 0.000001378 0.000005296 0.000004670 3 9 -0.000001489 -0.000001555 -0.000001981 4 8 -0.000004003 -0.000005329 -0.000002583 5 7 0.000011266 -0.000001334 0.000007822 6 7 0.000005504 0.000000793 0.000002764 7 7 0.000001003 0.000006382 -0.000005085 8 7 -0.000002791 -0.000002599 -0.000010446 9 7 0.000011152 -0.000008092 0.000010547 10 6 -0.000005686 -0.000013706 0.000006455 11 6 -0.000003790 0.000003474 -0.000006537 12 6 0.000002530 0.000003210 -0.000001695 13 6 -0.000001563 0.000001641 0.000003223 14 6 -0.000001347 0.000000083 0.000004683 15 6 0.000002415 -0.000000530 -0.000000777 16 6 0.000007423 -0.000000339 0.000002489 17 6 -0.000001744 -0.000007170 0.000006588 18 6 -0.000002416 0.000011953 -0.000000864 19 6 -0.000002727 -0.000006370 -0.000010431 20 6 -0.000005856 -0.000003521 0.000004212 21 6 -0.000000768 0.000001021 0.000008683 22 6 -0.000008619 -0.000000493 -0.000001114 23 6 -0.000003815 0.000005623 -0.000000029 24 6 -0.000000050 0.000001679 -0.000009206 25 6 0.000005824 -0.000008372 -0.000004352 26 6 0.000005529 0.000000496 -0.000003726 27 6 -0.000002976 0.000004330 0.000000830 28 6 -0.000002530 0.000001367 0.000003916 29 6 0.000002137 0.000001021 0.000004096 30 6 0.000001165 0.000001407 -0.000000221 31 6 0.000002548 -0.000008879 -0.000001199 32 1 0.000001929 -0.000001867 -0.000000189 33 1 0.000000998 0.000001337 -0.000000992 34 1 0.000002465 -0.000000571 -0.000005873 35 1 -0.000000801 -0.000001426 0.000000731 36 1 0.000001090 0.000000482 0.000002776 37 1 -0.000000954 0.000001085 -0.000001720 38 1 -0.000000312 -0.000000007 0.000000779 39 1 0.000001021 -0.000001745 -0.000003441 40 1 0.000000063 0.000001989 -0.000002967 41 1 -0.000002533 0.000001176 -0.000000306 42 1 -0.000000534 0.000001004 -0.000000750 43 1 -0.000000822 0.000001230 0.000000913 44 1 -0.000003721 0.000002720 0.000003426 45 1 0.000000810 0.000002131 -0.000003374 46 1 -0.000004066 0.000003968 0.000000402 47 1 -0.000001226 0.000002616 0.000000879 48 1 -0.000001700 0.000001594 -0.000002121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013706 RMS 0.000004249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017370 RMS 0.000003002 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= -7.08D-08 DEPred=-8.15D-08 R= 8.69D-01 Trust test= 8.69D-01 RLast= 3.37D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00107 0.00226 0.00285 0.00394 0.00426 Eigenvalues --- 0.00495 0.00614 0.00956 0.00986 0.01174 Eigenvalues --- 0.01366 0.01415 0.01594 0.01734 0.01852 Eigenvalues --- 0.01966 0.02010 0.02050 0.02074 0.02107 Eigenvalues --- 0.02154 0.02205 0.02222 0.02280 0.02334 Eigenvalues --- 0.02359 0.02414 0.02466 0.02582 0.02750 Eigenvalues --- 0.03049 0.03399 0.03461 0.04094 0.04214 Eigenvalues --- 0.04337 0.04788 0.05001 0.05141 0.05204 Eigenvalues --- 0.05376 0.05556 0.05955 0.06161 0.06404 Eigenvalues --- 0.06568 0.07459 0.07866 0.07990 0.09786 Eigenvalues --- 0.11357 0.12482 0.12837 0.13532 0.13990 Eigenvalues --- 0.14152 0.14615 0.14848 0.14885 0.15215 Eigenvalues --- 0.15461 0.15715 0.15878 0.15920 0.16107 Eigenvalues --- 0.16573 0.17349 0.18261 0.18935 0.19284 Eigenvalues --- 0.20191 0.20469 0.20869 0.21123 0.21882 Eigenvalues --- 0.22102 0.22423 0.23037 0.23127 0.23454 Eigenvalues --- 0.24093 0.24463 0.24823 0.24997 0.26111 Eigenvalues --- 0.26717 0.27690 0.27864 0.29208 0.29671 Eigenvalues --- 0.30411 0.30730 0.31554 0.32500 0.32882 Eigenvalues --- 0.33756 0.34017 0.34518 0.34640 0.34826 Eigenvalues --- 0.35071 0.35298 0.35434 0.35579 0.35603 Eigenvalues --- 0.35669 0.35729 0.35955 0.36035 0.36585 Eigenvalues --- 0.36769 0.37290 0.37676 0.38640 0.39899 Eigenvalues --- 0.40381 0.41579 0.41822 0.43308 0.43601 Eigenvalues --- 0.44398 0.45184 0.45449 0.46050 0.46587 Eigenvalues --- 0.47794 0.48355 0.48809 0.49358 0.50385 Eigenvalues --- 0.51214 0.51943 0.52127 0.52780 0.58578 Eigenvalues --- 0.58854 0.64819 1.24354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-4.44128736D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.06697 0.01538 0.01965 0.00975 0.88825 Iteration 1 RMS(Cart)= 0.00023173 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 3.27675 0.00000 0.00001 0.00000 0.00002 3.27677 R2 3.24727 0.00000 0.00002 -0.00001 0.00001 3.24728 R3 2.56100 0.00000 0.00001 0.00000 0.00001 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00001 0.00000 2.65229 R6 1.83987 -0.00001 -0.00001 0.00000 -0.00001 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 0.00000 2.55526 R8 2.54128 0.00001 0.00001 0.00000 0.00001 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49434 -0.00001 -0.00002 0.00000 -0.00002 2.49432 R11 2.56898 0.00001 0.00003 -0.00001 0.00002 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00000 2.49578 R13 2.46151 -0.00001 -0.00001 0.00000 -0.00002 2.46149 R14 2.60702 0.00000 0.00001 0.00000 0.00001 2.60703 R15 2.19145 0.00002 0.00001 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00001 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00001 0.00001 0.00000 0.00000 2.93587 R19 2.06078 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06056 0.00000 -0.00001 0.00000 -0.00001 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00001 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00001 -0.00001 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 -0.00001 0.00000 2.06409 R26 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06411 0.00000 0.00001 0.00000 0.00001 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00000 0.00000 0.00000 0.00001 2.78688 R32 2.71305 0.00001 0.00003 0.00000 0.00003 2.71308 R33 2.64570 0.00000 0.00001 0.00000 0.00001 2.64571 R34 2.64488 0.00001 0.00002 0.00000 0.00002 2.64490 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64466 0.00001 0.00001 0.00000 0.00002 2.64468 R38 2.04826 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64359 0.00001 0.00002 0.00000 0.00002 2.64361 R40 2.61949 0.00000 -0.00001 0.00000 -0.00001 2.61948 R41 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63365 -0.00001 -0.00001 0.00000 -0.00001 2.63363 R44 2.63583 -0.00001 -0.00001 0.00000 -0.00002 2.63581 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61738 0.00000 0.00000 0.00000 -0.00001 2.61738 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 2.61581 0.00000 0.00000 0.00001 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00001 0.00000 0.00001 1.56298 A2 1.86265 0.00001 0.00002 0.00000 0.00003 1.86268 A3 1.91279 0.00001 0.00002 0.00000 0.00002 1.91281 A4 2.11097 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25743 0.00000 -0.00002 0.00000 -0.00002 2.25742 A6 1.78777 0.00000 -0.00001 0.00000 -0.00001 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00962 0.00000 0.00001 0.00000 0.00001 2.00963 A10 2.12253 0.00000 0.00001 0.00000 0.00000 2.12253 A11 2.15101 0.00000 -0.00001 0.00000 -0.00001 2.15100 A12 1.92904 -0.00001 -0.00001 0.00000 -0.00001 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95460 0.00001 0.00003 0.00000 0.00003 1.95463 A16 1.90235 0.00000 0.00001 0.00001 0.00001 1.90236 A17 1.85874 0.00000 0.00000 0.00000 -0.00001 1.85873 A18 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A19 1.91787 0.00000 -0.00002 0.00000 -0.00001 1.91786 A20 1.89769 0.00000 -0.00003 -0.00001 -0.00003 1.89766 A21 1.91441 0.00001 0.00004 0.00000 0.00004 1.91446 A22 1.92939 0.00000 -0.00002 -0.00001 -0.00003 1.92936 A23 1.86886 -0.00001 -0.00004 0.00000 -0.00005 1.86882 A24 1.91553 0.00000 -0.00001 0.00000 0.00000 1.91553 A25 1.90774 0.00000 0.00000 0.00001 0.00001 1.90776 A26 1.92730 0.00000 0.00002 0.00000 0.00002 1.92732 A27 1.94351 0.00000 -0.00002 0.00000 -0.00002 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91503 0.00000 0.00000 0.00001 0.00001 1.91504 A31 1.90273 0.00000 -0.00001 0.00000 -0.00002 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92200 0.00000 -0.00002 0.00000 -0.00001 1.92199 A34 1.92621 0.00000 -0.00001 -0.00001 -0.00001 1.92620 A35 1.92852 0.00000 0.00001 -0.00001 0.00001 1.92853 A36 1.89907 0.00000 0.00000 0.00000 0.00001 1.89908 A37 1.89609 0.00000 0.00001 0.00000 0.00001 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00001 0.00000 0.00001 2.15356 A42 1.92602 -0.00001 -0.00002 0.00000 -0.00002 1.92600 A43 2.11041 0.00001 0.00001 0.00000 0.00001 2.11042 A44 2.24652 0.00000 0.00000 0.00000 0.00001 2.24653 A45 1.99292 0.00001 0.00001 0.00000 0.00002 1.99294 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20851 0.00000 -0.00001 0.00000 -0.00002 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00001 2.11362 A49 2.09044 -0.00001 -0.00002 0.00000 -0.00002 2.09042 A50 2.07914 0.00001 0.00001 0.00000 0.00001 2.07915 A51 2.10647 0.00000 -0.00001 0.00000 -0.00001 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07671 0.00000 0.00002 0.00000 0.00002 2.07672 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09496 0.00000 0.00000 0.00000 0.00001 2.09497 A57 2.09191 0.00000 0.00002 0.00000 0.00001 2.09193 A58 2.09362 0.00000 -0.00002 0.00000 -0.00002 2.09360 A59 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00001 0.00000 0.00001 2.09480 A62 2.09980 0.00000 -0.00001 0.00000 0.00000 2.09980 A63 2.10616 0.00000 -0.00001 0.00000 -0.00001 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09219 0.00000 0.00001 0.00000 0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00001 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 0.00000 0.00000 -0.00001 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08143 0.00000 0.00000 0.00000 -0.00001 2.08142 A79 2.11876 0.00000 0.00000 0.00000 0.00001 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08413 0.00000 -0.00001 0.00000 -0.00001 2.08412 A82 2.05141 0.00000 0.00001 0.00000 0.00001 2.05141 A83 2.14760 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14097 0.00000 -0.00004 0.00000 -0.00004 3.14093 A85 3.14261 0.00000 -0.00004 0.00002 -0.00002 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12813 0.00000 0.00001 -0.00002 -0.00001 3.12812 D3 0.00815 0.00000 0.00004 0.00000 0.00004 0.00818 D4 -3.11228 0.00000 -0.00005 0.00002 -0.00003 -3.11231 D5 1.24828 0.00000 0.00003 0.00000 0.00003 1.24831 D6 -0.86635 0.00000 0.00002 0.00000 0.00002 -0.86633 D7 -2.96657 0.00000 0.00004 0.00001 0.00004 -2.96653 D8 0.00556 0.00000 -0.00001 0.00001 0.00000 0.00556 D9 3.08549 0.00000 0.00004 -0.00001 0.00003 3.08553 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00684 D11 3.14110 0.00000 0.00001 -0.00001 0.00000 3.14110 D12 -3.08004 0.00000 -0.00005 0.00001 -0.00004 -3.08008 D13 0.06790 0.00000 -0.00005 0.00001 -0.00004 0.06785 D14 -1.59139 0.00000 0.00006 -0.00002 0.00005 -1.59134 D15 2.54998 0.00000 0.00003 -0.00002 0.00001 2.54999 D16 0.50554 0.00000 0.00005 -0.00001 0.00004 0.50558 D17 1.47507 0.00000 0.00012 -0.00003 0.00009 1.47516 D18 -0.66675 0.00000 0.00009 -0.00003 0.00005 -0.66669 D19 -2.71119 0.00000 0.00012 -0.00003 0.00009 -2.71110 D20 -0.00270 0.00000 0.00002 -0.00001 0.00001 -0.00269 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D22 -0.00120 0.00000 -0.00002 0.00001 -0.00001 -0.00121 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00476 0.00000 0.00001 0.00000 0.00001 0.00477 D25 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D26 -0.00816 0.00000 -0.00004 0.00000 -0.00004 -0.00819 D27 -3.13622 0.00000 -0.00004 0.00002 -0.00002 -3.13624 D28 0.01485 0.00000 0.00007 0.00000 0.00007 0.01491 D29 -3.13696 0.00000 0.00000 0.00001 0.00001 -3.13695 D30 0.94365 0.00000 0.00001 0.00002 0.00003 0.94368 D31 3.06660 0.00000 0.00002 0.00001 0.00003 3.06663 D32 -1.10046 0.00000 0.00004 0.00001 0.00005 -1.10041 D33 3.06941 0.00000 0.00005 0.00002 0.00008 3.06948 D34 -1.09082 0.00000 0.00005 0.00002 0.00007 -1.09075 D35 1.02530 0.00000 0.00008 0.00002 0.00010 1.02540 D36 -1.11843 0.00000 0.00001 0.00002 0.00003 -1.11839 D37 1.00453 0.00000 0.00001 0.00001 0.00003 1.00456 D38 3.12065 0.00000 0.00004 0.00002 0.00006 3.12071 D39 -1.03819 0.00000 0.00000 0.00001 0.00001 -1.03819 D40 1.09354 0.00000 0.00000 0.00001 0.00000 1.09354 D41 -3.12670 0.00000 0.00001 0.00001 0.00002 -3.12668 D42 3.13103 0.00000 -0.00004 0.00001 -0.00003 3.13100 D43 -1.02043 0.00000 -0.00004 0.00001 -0.00003 -1.02046 D44 1.04252 0.00000 -0.00003 0.00001 -0.00002 1.04250 D45 1.02671 0.00000 -0.00005 -0.00001 -0.00006 1.02665 D46 -3.12474 0.00000 -0.00005 0.00000 -0.00006 -3.12480 D47 -1.06180 0.00000 -0.00004 0.00000 -0.00004 -1.06184 D48 -0.03068 0.00000 -0.00006 0.00000 -0.00006 -0.03074 D49 -3.13915 0.00000 -0.00010 0.00000 -0.00010 -3.13925 D50 2.04198 0.00000 -0.00003 0.00000 -0.00003 2.04195 D51 -1.06649 0.00000 -0.00007 0.00000 -0.00007 -1.06656 D52 -2.13224 0.00000 -0.00002 0.00001 -0.00001 -2.13225 D53 1.04248 0.00000 -0.00006 0.00001 -0.00005 1.04242 D54 1.00530 0.00000 -0.00003 -0.00001 -0.00003 1.00526 D55 3.10230 0.00000 -0.00004 -0.00001 -0.00004 3.10226 D56 -1.08947 0.00000 -0.00003 -0.00001 -0.00004 -1.08952 D57 -1.13322 0.00000 -0.00002 -0.00001 -0.00003 -1.13325 D58 0.96379 0.00000 -0.00003 0.00000 -0.00003 0.96375 D59 3.05520 0.00000 -0.00003 -0.00001 -0.00003 3.05516 D60 3.08318 0.00000 -0.00001 -0.00001 -0.00002 3.08316 D61 -1.10300 0.00000 -0.00002 0.00000 -0.00003 -1.10303 D62 0.98841 0.00000 -0.00002 -0.00001 -0.00003 0.98838 D63 2.36827 0.00000 0.00004 -0.00002 0.00002 2.36829 D64 -0.78808 0.00000 0.00004 -0.00004 0.00001 -0.78808 D65 -1.76651 0.00000 0.00002 -0.00002 0.00000 -1.76651 D66 1.36033 0.00000 0.00003 -0.00004 -0.00001 1.36031 D67 0.30831 0.00000 0.00001 -0.00002 -0.00002 0.30829 D68 -2.84805 0.00000 0.00001 -0.00004 -0.00003 -2.84807 D69 -0.01455 0.00000 -0.00007 0.00000 -0.00006 -0.01461 D70 3.13813 0.00000 0.00000 -0.00001 0.00000 3.13813 D71 3.10377 0.00000 0.00003 -0.00002 0.00001 3.10378 D72 -0.02674 0.00000 0.00010 -0.00003 0.00007 -0.02667 D73 2.83179 0.00000 0.00035 0.00002 0.00037 2.83216 D74 -0.30805 0.00000 0.00039 0.00003 0.00041 -0.30763 D75 -0.32139 0.00000 0.00027 0.00003 0.00031 -0.32109 D76 2.82195 0.00000 0.00031 0.00004 0.00035 2.82230 D77 3.13162 0.00000 -0.00002 0.00001 -0.00001 3.13161 D78 -0.02915 0.00000 0.00001 0.00001 0.00002 -0.02914 D79 -0.01171 0.00000 -0.00006 0.00001 -0.00005 -0.01176 D80 3.11070 0.00000 -0.00003 0.00000 -0.00003 3.11067 D81 -3.13521 0.00000 -0.00002 -0.00001 -0.00003 -3.13524 D82 0.00035 0.00000 0.00005 -0.00002 0.00003 0.00038 D83 0.00810 0.00000 0.00002 -0.00001 0.00001 0.00811 D84 -3.13952 0.00000 0.00009 -0.00002 0.00007 -3.13945 D85 0.00723 0.00000 0.00005 0.00000 0.00005 0.00727 D86 3.13903 0.00000 0.00002 0.00000 0.00002 3.13905 D87 -3.11543 0.00000 0.00002 0.00000 0.00002 -3.11541 D88 0.01637 0.00000 -0.00001 0.00000 -0.00001 0.01636 D89 3.13867 0.00000 0.00005 0.00000 0.00006 3.13873 D90 0.00096 0.00000 0.00001 -0.00001 0.00000 0.00096 D91 0.00684 0.00000 0.00008 0.00000 0.00009 0.00693 D92 -3.13087 0.00000 0.00003 -0.00001 0.00003 -3.13084 D93 3.14096 0.00000 -0.00009 -0.00001 -0.00010 3.14087 D94 0.00218 0.00000 -0.00008 0.00000 -0.00009 0.00209 D95 -0.00451 0.00000 -0.00005 0.00000 -0.00004 -0.00455 D96 3.13988 0.00000 -0.00004 0.00001 -0.00003 3.13985 D97 -0.00008 0.00000 0.00003 0.00000 0.00003 -0.00005 D98 -3.13562 0.00000 -0.00003 0.00001 -0.00003 -3.13564 D99 3.13870 0.00000 0.00002 0.00000 0.00002 3.13872 D100 0.00316 0.00000 -0.00004 0.00001 -0.00004 0.00312 D101 -3.10880 0.00000 -0.00006 0.00000 -0.00007 -3.10887 D102 0.02630 0.00000 -0.00002 -0.00001 -0.00003 0.02626 D103 0.00145 0.00000 -0.00002 0.00000 -0.00003 0.00142 D104 3.13654 0.00000 0.00002 -0.00001 0.00000 3.13655 D105 -0.02343 0.00000 0.00011 0.00002 0.00013 -0.02329 D106 3.10753 0.00000 0.00006 0.00000 0.00006 3.10759 D107 -3.13287 0.00000 0.00007 0.00002 0.00009 -3.13278 D108 -0.00192 0.00000 0.00002 0.00000 0.00002 -0.00190 D109 3.13963 0.00000 0.00006 -0.00001 0.00005 3.13969 D110 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D111 0.00459 0.00000 0.00002 0.00000 0.00002 0.00461 D112 -3.13508 0.00000 -0.00002 0.00001 -0.00001 -3.13509 D113 -3.14067 0.00000 -0.00005 0.00002 -0.00004 -3.14070 D114 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 -0.00001 0.00001 0.00000 -0.00101 D116 3.13968 0.00000 0.00003 -0.00001 0.00002 3.13970 D117 0.00057 0.00000 0.00000 -0.00001 0.00000 0.00057 D118 3.14120 0.00000 0.00003 -0.00002 0.00000 3.14121 D119 -3.14011 0.00000 -0.00003 0.00001 -0.00003 -3.14014 D120 0.00052 0.00000 -0.00001 -0.00001 -0.00002 0.00050 D121 3.13206 0.00000 -0.00006 -0.00002 -0.00008 3.13198 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00860 0.00000 -0.00008 0.00000 -0.00008 -0.00868 D124 -3.13974 0.00000 -0.00003 0.00002 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001454 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-6.614282D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926238 6.673694 2 9 0 -2.014842 10.809355 2.836343 3 9 0 2.403576 9.481243 -0.007293 4 8 0 1.073316 8.394743 4.462051 5 7 0 1.118712 11.163829 5.087810 6 7 0 2.143203 10.900675 5.930174 7 7 0 2.713898 12.533201 4.472658 8 7 0 -0.509844 7.358266 6.485070 9 7 0 3.787419 4.284646 11.983362 10 6 0 3.070900 11.746351 5.522201 11 6 0 1.479640 12.132285 4.227402 12 6 0 -0.105613 10.394859 5.142202 13 6 0 -0.065303 9.168648 4.189080 14 6 0 -1.364282 8.316384 4.369063 15 6 0 -1.369614 7.100454 3.431403 16 6 0 -1.497275 7.857330 5.797620 17 6 0 -2.208354 7.236636 8.038630 18 6 0 -0.889753 7.008704 7.764416 19 6 0 2.997225 4.747627 11.271965 20 6 0 0.110849 6.432126 8.681612 21 6 0 -0.107448 6.402929 10.064229 22 6 0 0.833266 5.848502 10.917191 23 6 0 2.017889 5.319986 10.391884 24 6 0 2.251823 5.352182 9.013022 25 6 0 1.301826 5.905418 8.168691 26 6 0 0.057830 9.654020 2.747343 27 6 0 1.183269 9.331020 1.991471 28 6 0 1.306151 9.807526 0.696403 29 6 0 0.343047 10.607141 0.103591 30 6 0 -0.785383 10.935811 0.846432 31 6 0 -0.906451 10.458281 2.140028 32 1 0 4.037416 11.801973 6.002520 33 1 0 0.820451 12.508965 3.458577 34 1 0 0.916321 7.957450 5.317648 35 1 0 -2.220445 8.952043 4.132477 36 1 0 -2.756598 7.023067 8.943974 37 1 0 -1.010471 6.831471 10.484956 38 1 0 0.659014 5.831263 11.986850 39 1 0 3.171011 4.943518 8.609153 40 1 0 1.477096 5.927113 7.099609 41 1 0 1.959039 8.713504 2.423655 42 1 0 0.474345 10.962674 -0.911101 43 1 0 -1.570783 11.558090 0.434459 44 1 0 -0.944920 11.045774 4.894985 45 1 0 -0.214896 10.059245 6.173893 46 1 0 -0.487707 6.482561 3.612500 47 1 0 -2.263832 6.495550 3.598408 48 1 0 -1.361991 7.422328 2.387647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898229 0.000000 3 F 8.727362 5.419646 0.000000 4 O 4.651710 4.243818 4.788017 0.000000 5 N 5.467698 3.874779 5.517431 2.839274 0.000000 6 N 5.980915 5.183576 6.110327 3.095115 1.352187 7 N 7.656826 5.292462 5.429614 4.451792 2.190482 8 N 2.553375 5.242923 7.426023 2.770070 4.368849 9 N 9.349628 12.645395 13.141364 8.990516 10.099198 10 C 7.258034 5.827226 6.012598 4.043209 2.083043 11 C 6.608445 3.987053 5.080780 3.766879 1.344796 12 C 4.095280 3.022243 5.800692 2.419286 1.446804 13 C 4.035217 2.884877 4.878794 1.403530 2.488043 14 C 2.848386 2.997893 5.891192 2.440629 3.845751 15 C 3.718441 3.811346 5.632916 2.950478 5.044449 16 C 1.733992 4.213252 7.179885 2.946268 4.275530 17 C 1.718385 6.313918 9.541752 4.990240 5.932921 18 C 2.539955 6.324292 8.795392 4.084160 5.335093 19 C 8.192654 11.533649 12.246680 7.961018 9.107153 20 C 3.986520 7.605647 9.489509 4.752147 6.026625 21 C 4.705037 8.677389 10.826672 6.061842 6.995312 22 C 6.079277 9.900600 11.619252 6.943328 7.894040 23 C 6.761464 10.172625 11.207484 6.746056 7.943061 24 C 6.292603 9.280976 9.921605 5.599767 7.103976 25 C 4.975586 7.967610 8.991501 4.470809 6.097233 26 C 5.263409 2.374592 3.622209 2.357374 2.980399 27 C 6.428862 3.623147 2.346651 2.644328 3.598705 28 C 7.598825 4.075781 1.343872 4.028681 4.599907 29 C 7.840704 3.615033 2.350685 4.942081 5.074839 30 C 6.919832 2.342500 3.607502 4.794214 4.654767 31 C 5.596004 1.355226 4.064710 3.683674 3.645339 32 H 8.055170 6.902158 6.646282 4.771598 3.124541 33 H 6.773023 3.363738 4.866790 4.242372 2.133717 34 H 4.137091 4.783508 5.734882 0.973612 3.220971 35 H 2.847015 2.274169 6.228910 3.356793 4.117599 36 H 2.454658 7.224219 10.620509 6.052882 6.858130 37 H 4.432951 8.679493 11.347435 6.562117 7.240990 38 H 6.778578 10.754659 12.658014 7.960257 8.731801 39 H 7.115227 9.727613 9.768472 5.788759 7.436670 40 H 4.914422 7.362429 7.999892 3.634412 5.621297 41 H 6.572390 4.511610 2.587768 2.245255 3.715907 42 H 8.874978 4.501432 2.594887 5.985298 6.036771 43 H 7.357888 2.554767 4.505992 5.763637 5.389109 44 H 4.133548 2.332088 6.139423 3.359863 2.075981 45 H 3.537278 3.865451 6.737770 2.713017 2.044063 46 H 4.210351 4.653569 5.518561 2.610550 5.164435 47 H 3.469094 4.387671 6.610608 3.935654 5.954221 48 H 4.613171 3.478432 4.914709 3.343570 5.238663 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460406 6.420457 0.000000 9 N 9.116818 11.207220 7.625275 0.000000 10 C 1.319937 1.359457 5.744922 9.896315 0.000000 11 C 2.203772 1.320711 5.643258 11.272364 2.087476 12 C 2.435964 3.601449 3.344786 9.964530 3.472918 13 C 3.302851 4.373168 2.957477 9.972351 4.272884 14 C 4.627966 5.867182 2.474983 10.038550 5.724093 15 C 5.746774 6.875610 3.182853 10.375922 6.758251 16 C 4.746851 6.430651 1.302564 8.885689 6.005711 17 C 6.066861 8.062153 2.305055 7.760442 7.385151 18 C 5.264096 7.371705 1.379583 6.862648 6.569597 19 C 8.192928 10.340503 6.483003 1.159675 9.057999 20 C 5.627503 7.855843 2.463288 5.387986 6.854543 21 C 6.510419 8.763897 3.726254 4.831168 7.699615 22 C 7.218775 9.473857 4.871040 3.508474 8.300454 23 C 7.146093 9.356929 5.080080 2.595374 8.131470 24 C 6.348347 8.508551 4.247554 3.510073 7.330901 25 C 5.538182 7.718945 2.868360 4.832887 6.652069 26 C 4.004166 4.280315 4.423047 11.315656 4.599596 27 C 4.347261 4.330483 5.191418 11.492840 4.675792 28 C 5.411838 4.865301 6.542582 12.808370 5.491967 29 C 6.105391 5.330984 7.211511 13.891242 6.172545 30 C 5.867051 5.286411 6.683487 13.754262 6.114794 31 C 4.884804 4.780521 5.352269 12.531457 5.377503 32 H 2.098956 2.151015 6.376281 9.609536 1.080718 33 H 3.231882 2.148044 6.120379 12.211236 3.147165 34 H 3.246999 4.988265 1.937999 8.134153 4.363465 35 H 5.105908 6.106403 3.316771 10.932310 6.143111 36 H 6.937354 8.959943 3.347607 7.717577 8.244857 37 H 6.873872 9.084513 4.065369 5.634828 8.089658 38 H 8.036484 10.276264 5.828169 3.489836 9.088297 39 H 6.612189 8.655798 4.887886 3.492758 7.471134 40 H 5.152436 7.216020 2.524636 5.646798 6.236342 41 H 4.136823 4.399808 4.942382 10.693257 4.476090 42 H 7.042157 6.038793 8.286358 14.894284 6.981663 43 H 6.665490 5.967946 7.441371 14.662553 6.889541 44 H 3.260242 3.972122 4.039230 10.879016 4.124442 45 H 2.515558 4.194341 2.734797 9.116713 3.750664 46 H 5.640304 6.899304 3.003167 9.652920 6.634616 47 H 6.653136 7.873712 3.486198 10.574176 7.728600 48 H 6.077399 6.861571 4.185587 11.333103 6.940686 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342374 1.553596 0.000000 14 C 4.761203 2.549912 1.563999 0.000000 15 C 5.837052 3.921433 2.559829 1.535487 0.000000 16 C 5.440849 2.967381 2.521408 1.506384 2.487598 17 C 7.217626 4.773383 4.810860 3.917146 4.684930 18 C 6.661499 4.353955 4.257711 3.669281 4.360468 19 C 10.318046 8.893414 8.893355 8.911162 9.277903 20 C 7.362430 5.317662 5.263309 4.931989 5.495737 21 C 8.331441 6.337339 6.493717 6.138066 6.787782 22 C 9.200923 7.409544 7.556340 7.334687 7.902979 23 C 9.203149 7.604127 7.591223 7.529399 7.943144 24 C 8.334759 6.780069 6.573043 6.590072 6.879369 25 C 7.371515 5.594247 5.324943 5.230493 5.568357 26 C 3.217750 2.512152 1.526222 2.538040 3.004368 27 C 3.596430 3.566522 2.532743 3.629387 3.683210 28 C 4.231141 4.701401 3.806290 4.779451 4.687022 29 C 4.541335 5.063000 4.350544 5.133887 5.128781 30 C 4.241797 4.382734 3.848984 4.427805 4.661905 31 C 3.585087 3.107799 2.563064 3.125049 3.627281 32 H 3.130873 4.459237 5.201468 6.632936 7.612548 33 H 1.080514 2.856857 3.532126 4.814538 5.835161 34 H 4.351460 2.648791 1.924643 2.495955 3.085103 35 H 4.879916 2.752050 2.166738 1.092268 2.154947 36 H 8.142227 5.731507 5.869890 4.953890 5.684906 37 H 8.570662 6.485485 6.781872 6.303514 7.067810 38 H 10.029224 8.261977 8.512814 8.264395 8.883797 39 H 8.587132 7.243834 6.918273 7.065654 7.216560 40 H 6.837670 5.128076 4.621442 4.608463 4.789178 41 H 3.895046 3.805291 2.724306 3.871275 3.833720 42 H 5.364963 6.107475 5.433378 6.185752 6.097070 43 H 4.901142 5.065834 4.698199 5.102196 5.375189 44 H 2.739464 1.090525 2.189893 2.811055 4.229419 45 H 3.310252 1.090397 2.180602 2.759721 4.196315 46 H 6.013978 4.218064 2.779556 2.168797 1.091947 47 H 6.795734 4.716548 3.511107 2.172220 1.092441 48 H 5.800280 4.242877 2.824215 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735582 6.614202 5.702979 0.000000 20 C 3.596481 2.537590 1.474753 4.228313 0.000000 21 C 4.717081 3.035116 2.503619 3.719898 1.400049 22 C 5.973007 4.411857 3.775560 2.453672 2.420809 23 C 6.316783 5.203123 4.267288 1.435700 2.792613 24 C 5.538077 4.939006 3.764649 2.454370 2.420719 25 C 4.155346 3.756384 2.486704 3.720909 1.399619 26 C 3.866605 6.243160 5.750359 10.265569 6.752700 27 C 4.883017 7.242768 6.558770 10.508353 7.369644 28 C 6.138801 8.536364 7.912787 11.845033 8.751322 29 C 6.585607 8.990817 8.553174 12.888411 9.542909 30 C 5.873509 8.211970 7.955600 12.700137 9.081655 31 C 4.526809 6.845981 6.597999 11.456112 7.748364 32 H 6.799632 7.999855 7.096246 8.866388 7.171521 33 H 5.699183 7.612358 7.191517 11.226118 8.044352 34 H 2.462893 4.205580 3.185701 7.077218 3.780430 35 H 2.119923 4.266239 4.328774 9.791500 5.699082 36 H 3.490191 1.079737 2.208320 6.610873 2.939439 37 H 4.822912 2.753832 2.728978 4.585130 2.160760 38 H 6.860109 5.077924 4.649086 2.674427 3.403839 39 H 6.179637 5.875496 4.633398 2.675657 3.403792 40 H 3.777274 4.022332 2.685849 4.594619 2.150442 41 H 4.905383 7.146764 6.288536 9.751850 6.912489 42 H 7.650973 10.058723 9.631159 13.907509 10.614995 43 H 6.516481 8.769542 8.653842 13.590460 9.854893 44 H 3.359467 5.097872 4.953243 9.791478 6.061265 45 H 2.575753 3.926606 3.505852 8.032518 4.421624 46 H 2.771997 4.808314 4.204387 8.591981 5.104577 47 H 2.697886 4.501984 4.416677 9.466648 5.610891 48 H 3.440268 5.717029 5.413292 10.251238 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425798 1.398937 0.000000 25 C 2.413842 2.788734 2.407917 1.386167 0.000000 26 C 8.008354 9.045976 9.003593 7.910635 6.707500 27 C 8.683841 9.587435 9.346225 8.140954 7.064478 28 C 10.067061 10.970962 10.707331 9.482116 8.429801 29 C 10.820936 11.824504 11.687946 10.518364 9.384631 30 C 10.294387 11.398286 11.424162 10.348658 9.125611 31 C 8.937407 10.065548 10.151205 9.126060 7.870821 32 H 7.926352 8.358492 8.084625 7.338342 6.851650 33 H 9.043191 9.999642 10.059126 9.171707 8.125498 34 H 5.098497 5.984099 5.823877 4.714528 3.533821 35 H 6.793263 8.061604 8.386625 7.535243 6.162737 36 H 2.942370 4.261492 5.271874 5.280237 4.280305 37 H 1.084486 2.133640 3.385884 3.872653 3.401378 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245453 9.034144 8.660953 7.402969 6.428274 42 H 11.899060 12.891550 12.727133 11.537992 10.426082 43 H 11.020413 12.176473 12.285879 11.256879 10.001146 44 H 6.998461 8.151107 8.472236 7.719740 6.495250 45 H 5.339936 6.428676 6.725872 6.025097 4.851179 46 H 6.463416 7.450202 7.320495 6.160228 4.928935 47 H 6.816555 7.973410 8.115812 7.142581 5.826633 48 H 7.844933 8.947022 8.939309 7.825646 6.543501 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786047 2.381186 1.390392 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384227 32 H 5.571982 5.508201 6.292257 7.062106 7.113007 33 H 3.039434 3.519002 3.894006 3.885972 3.446276 34 H 3.197159 3.608519 4.993061 5.876725 5.635442 35 H 2.757155 4.038911 4.997533 5.053985 4.097906 36 H 7.296654 8.317843 9.606330 10.030243 9.206815 37 H 8.305342 9.121378 10.489967 11.129260 10.478426 38 H 10.017155 10.603337 11.987646 12.810960 12.339028 39 H 8.138891 8.185048 9.473536 10.602763 10.574520 40 H 5.903082 6.145405 7.489184 8.493115 8.325149 41 H 2.145679 1.081632 2.146287 3.402938 3.867574 42 H 3.907720 3.404378 2.147169 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748609 3.987476 4.922262 4.980835 4.053187 45 H 3.461189 4.469657 5.690328 6.120462 5.429149 46 H 3.332305 3.678806 4.772519 5.478573 5.250827 47 H 4.011279 4.743906 5.668827 5.992892 5.429098 48 H 2.669404 3.205996 3.958340 4.274003 3.879740 31 32 33 34 35 31 C 0.000000 32 H 6.416086 0.000000 33 H 2.987652 4.161772 0.000000 34 H 4.435529 4.999064 4.917481 0.000000 35 H 2.822266 7.126007 4.727884 3.497591 0.000000 36 H 7.843304 8.811851 8.542829 5.245345 5.211421 37 H 9.099582 8.383274 9.217169 5.628625 6.805501 38 H 10.991810 9.103581 10.832784 7.004651 8.928702 39 H 9.428037 7.388072 9.449315 5.000142 8.073208 40 H 7.128129 6.501756 7.550435 2.759008 5.623690 41 H 3.366856 5.163968 4.095481 3.167660 4.521621 42 H 3.386797 7.822918 4.648106 6.929937 6.061535 43 H 2.135388 7.906621 3.970825 6.557120 4.570435 44 H 2.817164 5.159665 2.705685 3.630511 2.567507 45 H 4.112121 4.598764 3.800791 2.535813 3.068468 46 H 4.260266 7.381401 6.168672 2.655960 3.061225 47 H 4.435380 8.581585 6.759698 3.899527 2.514253 48 H 3.079909 7.835955 5.637714 3.749929 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336727 0.000000 38 H 4.727145 2.458309 0.000000 39 H 6.290722 4.956591 4.301984 0.000000 40 H 4.746258 4.297258 4.956165 2.472959 0.000000 41 H 8.222492 8.794578 10.072342 7.344525 5.464503 42 H 11.094233 12.212355 13.882457 11.581774 9.514929 43 H 9.715165 11.120582 13.085346 11.535284 9.242386 44 H 5.988210 7.000887 8.947530 8.244602 6.076778 45 H 4.832388 5.443963 7.240858 6.600419 4.560077 46 H 5.819333 6.901135 8.477553 6.381333 4.040904 47 H 5.394087 7.007731 8.907877 7.553402 5.155199 48 H 6.714891 8.126444 9.937839 8.087011 5.700761 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469892 5.977612 4.533261 0.000000 45 H 4.538865 7.175540 6.084904 1.772507 0.000000 46 H 3.518099 6.438938 6.085556 4.762009 4.407701 47 H 4.912433 6.912921 6.010008 4.911739 4.850895 48 H 3.563379 5.175704 4.578544 4.426065 4.754452 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321908 0.0729802 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5420763465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4996227512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000318 -0.000041 0.000070 Rot= 1.000000 0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3635 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1637 135. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 6 cycles NFock= 6 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 -0.000000075 0.000001830 0.000000234 2 9 0.000000400 0.000001396 0.000001110 3 9 -0.000000947 -0.000000026 -0.000000413 4 8 -0.000000551 0.000000343 -0.000000046 5 7 0.000001232 -0.000000812 0.000000068 6 7 0.000000728 -0.000000853 0.000000758 7 7 0.000001218 -0.000000834 0.000000437 8 7 0.000000589 0.000000068 0.000000478 9 7 -0.000000366 -0.000002618 -0.000001941 10 6 0.000002066 -0.000001085 -0.000001248 11 6 0.000002050 0.000000017 0.000000603 12 6 0.000000651 0.000000656 0.000000523 13 6 0.000000233 -0.000000710 0.000000494 14 6 0.000000132 0.000000747 0.000000516 15 6 -0.000001166 0.000000908 0.000000096 16 6 -0.000001670 0.000001309 -0.000000059 17 6 0.000000572 0.000000465 -0.000000438 18 6 0.000000075 -0.000000216 0.000001279 19 6 -0.000000071 -0.000002849 -0.000001462 20 6 0.000000099 -0.000000458 -0.000000357 21 6 0.000000165 -0.000000584 -0.000000653 22 6 0.000000177 -0.000001245 -0.000000567 23 6 -0.000000204 -0.000001652 -0.000000531 24 6 -0.000000057 -0.000001722 -0.000001421 25 6 -0.000000942 -0.000000889 -0.000000871 26 6 -0.000000286 0.000000985 0.000000090 27 6 -0.000000610 0.000000069 0.000000150 28 6 -0.000000459 0.000000373 0.000000158 29 6 -0.000000391 0.000001094 0.000000157 30 6 -0.000000577 0.000001592 0.000001534 31 6 -0.000000261 0.000001555 0.000000262 32 1 0.000001725 -0.000001922 -0.000000345 33 1 0.000001194 0.000000164 0.000000573 34 1 -0.000000327 -0.000000209 -0.000000213 35 1 -0.000000408 0.000001919 0.000000712 36 1 0.000000335 0.000000748 0.000000884 37 1 0.000000529 -0.000000301 -0.000000133 38 1 0.000000537 -0.000001455 -0.000000579 39 1 -0.000000809 -0.000001858 -0.000001440 40 1 -0.000000734 -0.000000825 -0.000000787 41 1 -0.000000925 -0.000000116 -0.000000588 42 1 -0.000000578 0.000001164 0.000000240 43 1 0.000000111 0.000001761 0.000001107 44 1 0.000001267 0.000000601 0.000000580 45 1 0.000000798 -0.000000141 0.000000649 46 1 -0.000001616 0.000000850 -0.000000229 47 1 -0.000001439 0.000001498 0.000000264 48 1 -0.000001413 0.000001263 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000000958 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 0.000000200 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= -6.65D-09 DEPred=-6.61D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.81D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00118 0.00248 0.00387 0.00417 0.00468 Eigenvalues --- 0.00596 0.00750 0.01008 0.01197 0.01263 Eigenvalues --- 0.01493 0.01517 0.01809 0.01846 0.01874 Eigenvalues --- 0.02002 0.02057 0.02081 0.02140 0.02144 Eigenvalues --- 0.02169 0.02208 0.02242 0.02295 0.02367 Eigenvalues --- 0.02419 0.02470 0.02553 0.02699 0.02818 Eigenvalues --- 0.03215 0.03422 0.03660 0.04257 0.04385 Eigenvalues --- 0.04613 0.04847 0.04993 0.05358 0.05402 Eigenvalues --- 0.05564 0.05677 0.06454 0.06632 0.06889 Eigenvalues --- 0.07125 0.07543 0.07982 0.08532 0.09901 Eigenvalues --- 0.11615 0.12501 0.13602 0.13791 0.14375 Eigenvalues --- 0.14455 0.14665 0.14906 0.15037 0.15172 Eigenvalues --- 0.15599 0.15767 0.15916 0.16003 0.16393 Eigenvalues --- 0.17067 0.17886 0.18718 0.19137 0.19770 Eigenvalues --- 0.20266 0.21039 0.21194 0.21366 0.21731 Eigenvalues --- 0.22262 0.22378 0.23140 0.23343 0.23535 Eigenvalues --- 0.23856 0.24519 0.24841 0.25667 0.26933 Eigenvalues --- 0.27014 0.28717 0.29254 0.29453 0.30032 Eigenvalues --- 0.30500 0.31579 0.31983 0.32609 0.33499 Eigenvalues --- 0.34095 0.34234 0.34467 0.34767 0.34929 Eigenvalues --- 0.35063 0.35292 0.35476 0.35588 0.35673 Eigenvalues --- 0.35847 0.35923 0.35963 0.36251 0.36375 Eigenvalues --- 0.36798 0.37793 0.38081 0.38518 0.40418 Eigenvalues --- 0.41167 0.41630 0.42672 0.43591 0.43926 Eigenvalues --- 0.44832 0.45253 0.45873 0.46364 0.47104 Eigenvalues --- 0.47945 0.49597 0.50034 0.50923 0.50988 Eigenvalues --- 0.51421 0.52133 0.53878 0.54571 0.58316 Eigenvalues --- 0.60752 0.65035 1.24518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-2.04905908D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99413 0.00410 0.00038 0.00127 0.00012 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.384417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926230 6.673690 2 9 0 -2.014839 10.809356 2.836354 3 9 0 2.403565 9.481237 -0.007301 4 8 0 1.073323 8.394742 4.462051 5 7 0 1.118720 11.163833 5.087799 6 7 0 2.143228 10.900675 5.930142 7 7 0 2.713889 12.533220 4.472634 8 7 0 -0.509838 7.358275 6.485077 9 7 0 3.787397 4.284623 11.983374 10 6 0 3.070915 11.746358 5.522159 11 6 0 1.479628 12.132301 4.227397 12 6 0 -0.105601 10.394859 5.142204 13 6 0 -0.065296 9.168646 4.189082 14 6 0 -1.364275 8.316384 4.369066 15 6 0 -1.369608 7.100452 3.431408 16 6 0 -1.497271 7.857333 5.797623 17 6 0 -2.208355 7.236627 8.038627 18 6 0 -0.889751 7.008705 7.764419 19 6 0 2.997207 4.747611 11.271977 20 6 0 0.110849 6.432128 8.681617 21 6 0 -0.107461 6.402913 10.064232 22 6 0 0.833246 5.848482 10.917196 23 6 0 2.017878 5.319979 10.391895 24 6 0 2.251828 5.352196 9.013035 25 6 0 1.301835 5.905437 8.168702 26 6 0 0.057831 9.654020 2.747345 27 6 0 1.183267 9.331017 1.991468 28 6 0 1.306145 9.807526 0.696400 29 6 0 0.343041 10.607145 0.103594 30 6 0 -0.785386 10.935816 0.846440 31 6 0 -0.906450 10.458284 2.140035 32 1 0 4.037440 11.801979 6.002459 33 1 0 0.820421 12.508988 3.458589 34 1 0 0.916329 7.957451 5.317650 35 1 0 -2.220436 8.952045 4.132478 36 1 0 -2.756601 7.023053 8.943969 37 1 0 -1.010493 6.831444 10.484952 38 1 0 0.658983 5.831227 11.986854 39 1 0 3.171024 4.943545 8.609171 40 1 0 1.477119 5.927148 7.099622 41 1 0 1.959035 8.713498 2.423647 42 1 0 0.474335 10.962678 -0.911099 43 1 0 -1.570786 11.558096 0.434470 44 1 0 -0.944911 11.045773 4.894990 45 1 0 -0.214877 10.059244 6.173895 46 1 0 -0.487699 6.482561 3.612503 47 1 0 -2.263824 6.495545 3.598418 48 1 0 -1.361991 7.422322 2.387651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898222 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651713 4.243819 4.788019 0.000000 5 N 5.467713 3.874771 5.517427 2.839276 0.000000 6 N 5.980943 5.183569 6.110304 3.095107 1.352187 7 N 7.656840 5.292446 5.429615 4.451806 2.190482 8 N 2.553376 5.242916 7.426026 2.770071 4.368851 9 N 9.349626 12.645397 13.141389 8.990527 10.099224 10 C 7.258060 5.827213 6.012575 4.043209 2.083043 11 C 6.608452 3.987039 5.080794 3.766895 1.344796 12 C 4.095290 3.022241 5.800692 2.419285 1.446805 13 C 4.035219 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997891 5.891188 2.440629 3.845751 15 C 3.718434 3.811349 5.632912 2.950478 5.044449 16 C 1.733991 4.213245 7.179884 2.946271 4.275535 17 C 1.718385 6.313912 9.541752 4.990244 5.932939 18 C 2.539956 6.324287 8.795396 4.084164 5.335105 19 C 8.192652 11.533650 12.246703 7.961029 9.107177 20 C 3.986521 7.605641 9.489516 4.752152 6.026638 21 C 4.705035 8.677387 10.826685 6.061853 6.995338 22 C 6.079276 9.900600 11.619271 6.943341 7.894069 23 C 6.761463 10.172624 11.207502 6.746066 7.943082 24 C 6.292604 9.280971 9.921616 5.599769 7.103980 25 C 4.975587 7.967602 8.991506 4.470807 6.097230 26 C 5.263408 2.374592 3.622209 2.357376 2.980393 27 C 6.428860 3.623147 2.346651 2.644330 3.598700 28 C 7.598821 4.075782 1.343872 4.028683 4.599900 29 C 7.840700 3.615033 2.350686 4.942083 5.074828 30 C 6.919826 2.342500 3.607503 4.794215 4.654754 31 C 5.596000 1.355226 4.064710 3.683676 3.645330 32 H 8.055201 6.902144 6.646248 4.771594 3.124541 33 H 6.773019 3.363722 4.866828 4.242395 2.133717 34 H 4.137096 4.783506 5.734884 0.973612 3.220975 35 H 2.847016 2.274162 6.228901 3.356793 4.117597 36 H 2.454659 7.224214 10.620510 6.052887 6.858150 37 H 4.432946 8.679491 11.347448 6.562129 7.241023 38 H 6.778575 10.754661 12.658037 7.960273 8.731838 39 H 7.115228 9.727606 9.768482 5.788757 7.436665 40 H 4.914426 7.362417 7.999888 3.634399 5.621276 41 H 6.572389 4.511610 2.587768 2.245257 3.715908 42 H 8.874973 4.501433 2.594888 5.985300 6.036760 43 H 7.357881 2.554768 4.505993 5.763639 5.389096 44 H 4.133554 2.332085 6.139423 3.359862 2.075979 45 H 3.537295 3.865451 6.737768 2.713013 2.044065 46 H 4.210346 4.653570 5.518555 2.610547 5.164434 47 H 3.469082 4.387676 6.610605 3.935652 5.954223 48 H 4.613163 3.478439 4.914706 3.343574 5.238666 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460416 6.420467 0.000000 9 N 9.116855 11.207274 7.625276 0.000000 10 C 1.319937 1.359457 5.744935 9.896370 0.000000 11 C 2.203772 1.320711 5.643263 11.272401 2.087476 12 C 2.435965 3.601449 3.344781 9.964539 3.472919 13 C 3.302846 4.373172 2.957474 9.972358 4.272881 14 C 4.627968 5.867184 2.474982 10.038551 5.724094 15 C 5.746771 6.875614 3.182855 10.375920 6.758249 16 C 4.746864 6.430660 1.302565 8.885690 6.005724 17 C 6.066896 8.062177 2.305055 7.760438 7.385186 18 C 5.264120 7.371726 1.379584 6.862647 6.569625 19 C 8.192965 10.340554 6.483004 1.159674 9.058052 20 C 5.627529 7.855869 2.463288 5.387985 6.854576 21 C 6.510465 8.763940 3.726255 4.831168 7.699669 22 C 7.218824 9.473908 4.871041 3.508475 8.300514 23 C 7.146126 9.356973 5.080082 2.595374 8.131517 24 C 6.348357 8.508575 4.247555 3.510072 7.330923 25 C 5.538185 7.718959 2.868360 4.832886 6.652082 26 C 4.004151 4.280310 4.423046 11.315667 4.599581 27 C 4.347241 4.330484 5.191420 11.492858 4.675774 28 C 5.411814 4.865294 6.542583 12.808390 5.491942 29 C 6.105366 5.330966 7.211511 13.891259 6.172516 30 C 5.867030 5.286388 6.683484 13.754273 6.114767 31 C 4.884789 4.780505 5.352266 12.531465 5.377484 32 H 2.098956 2.151016 6.376296 9.609604 1.080719 33 H 3.231882 2.148044 6.120381 12.211268 3.147164 34 H 3.246998 4.988280 1.938001 8.134162 4.363472 35 H 5.105910 6.106397 3.316771 10.932313 6.143109 36 H 6.937394 8.959969 3.347607 7.717571 8.244898 37 H 6.873928 9.084561 4.065367 5.634830 8.089721 38 H 8.036544 10.276325 5.828170 3.489838 9.088370 39 H 6.612182 8.655812 4.887887 3.492756 7.471140 40 H 5.152412 7.216014 2.524636 5.646796 6.236328 41 H 4.136807 4.399821 4.942385 10.693279 4.476080 42 H 7.042132 6.038773 8.286358 14.894302 6.981632 43 H 6.665472 5.967920 7.441367 14.662562 6.889514 44 H 3.260245 3.972115 4.039221 10.879020 4.124441 45 H 2.515568 4.194344 2.734789 9.116715 3.750672 46 H 5.640297 6.899309 3.003172 9.652920 6.634612 47 H 6.653135 7.873716 3.486197 10.574164 7.728600 48 H 6.077395 6.861575 4.185590 11.333104 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761205 2.549914 1.563998 0.000000 15 C 5.837058 3.921435 2.559829 1.535488 0.000000 16 C 5.440854 2.967382 2.521408 1.506384 2.487597 17 C 7.217639 4.773392 4.810862 3.917145 4.684923 18 C 6.661510 4.353957 4.257712 3.669281 4.360466 19 C 10.318081 8.893421 8.893361 8.911164 9.277901 20 C 7.362445 5.317662 5.263310 4.931988 5.495735 21 C 8.331469 6.337349 6.493723 6.138066 6.787777 22 C 9.200957 7.409556 7.556348 7.334688 7.902975 23 C 9.203178 7.604132 7.591228 7.529400 7.943143 24 C 8.334773 6.780063 6.573042 6.590072 6.879372 25 C 7.371522 5.594236 5.324937 5.230491 5.568359 26 C 3.217753 2.512151 1.526222 2.538038 3.004369 27 C 3.596443 3.566522 2.532742 3.629383 3.683208 28 C 4.231148 4.701399 3.806290 4.779447 4.687021 29 C 4.541331 5.062997 4.350544 5.133884 5.128783 30 C 4.241784 4.382731 3.848984 4.427802 4.661909 31 C 3.585078 3.107797 2.563065 3.125047 3.627285 32 H 3.130872 4.459239 5.201463 6.632937 7.612544 33 H 1.080514 2.856854 3.532138 4.814539 5.835171 34 H 4.351475 2.648788 1.924642 2.495956 3.085103 35 H 4.879909 2.752051 2.166737 1.092269 2.154949 36 H 8.142242 5.731518 5.869893 4.953889 5.684898 37 H 8.570694 6.485501 6.781880 6.303513 7.067801 38 H 10.029265 8.261995 8.512825 8.264397 8.883792 39 H 8.587140 7.243822 6.918268 7.065654 7.216565 40 H 6.837661 5.128053 4.621428 4.608460 4.789185 41 H 3.895069 3.805292 2.724305 3.871271 3.833714 42 H 5.364958 6.107473 5.433378 6.185750 6.097072 43 H 4.901125 5.065831 4.698200 5.102195 5.375193 44 H 2.739454 1.090525 2.189893 2.811054 4.229420 45 H 3.310252 1.090397 2.180601 2.759725 4.196318 46 H 6.013986 4.218063 2.779554 2.168796 1.091947 47 H 6.795739 4.716551 3.511108 2.172221 1.092441 48 H 5.800289 4.242882 2.824219 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614199 5.702977 0.000000 20 C 3.596481 2.537590 1.474752 4.228312 0.000000 21 C 4.717081 3.035112 2.503617 3.719898 1.400049 22 C 5.973008 4.411853 3.775558 2.453673 2.420809 23 C 6.316785 5.203120 4.267286 1.435700 2.792613 24 C 5.538079 4.939006 3.764649 2.454370 2.420719 25 C 4.155347 3.756384 2.486704 3.720909 1.399619 26 C 3.866604 6.243160 5.750360 10.265580 6.752702 27 C 4.883016 7.242769 6.558773 10.508370 7.369650 28 C 6.138800 8.536364 7.912790 11.845051 8.751327 29 C 6.585605 8.990816 8.553175 12.888426 9.542912 30 C 5.873505 8.211967 7.955598 12.700146 9.081654 31 C 4.526806 6.845978 6.597998 11.456120 7.748363 32 H 6.799648 7.999898 7.096280 8.866454 7.171561 33 H 5.699181 7.612359 7.191521 11.226148 8.044360 34 H 2.462897 4.205586 3.185706 7.077227 3.780434 35 H 2.119923 4.266240 4.328775 9.791502 5.699082 36 H 3.490190 1.079737 2.208319 6.610867 2.939438 37 H 4.822909 2.753826 2.728974 4.585131 2.160759 38 H 6.860110 5.077920 4.649084 2.674428 3.403839 39 H 6.179638 5.875496 4.633399 2.675657 3.403791 40 H 3.777275 4.022335 2.685851 4.594618 2.150443 41 H 4.905383 7.146767 6.288541 9.751871 6.912498 42 H 7.650971 10.058721 9.631160 13.907526 10.614999 43 H 6.516476 8.769537 8.653839 13.590468 9.854891 44 H 3.359464 5.097876 4.953240 9.791481 6.061262 45 H 2.575757 3.926620 3.505854 8.032520 4.421622 46 H 2.771999 4.808309 4.204388 8.591982 5.104578 47 H 2.697883 4.501970 4.416670 9.466637 5.610883 48 H 3.440268 5.717022 5.413292 10.251240 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008361 9.045986 9.003602 7.910637 6.707498 27 C 8.683852 9.587450 9.346239 8.140961 7.064480 28 C 10.067072 10.970977 10.707346 9.482125 8.429804 29 C 10.820944 11.824516 11.687958 10.518370 9.384632 30 C 10.294391 11.398293 11.424169 10.348660 9.125608 31 C 8.937411 10.065554 10.151210 9.126061 7.870817 32 H 7.926418 8.358566 8.084683 7.338370 6.851667 33 H 9.043209 9.999666 10.059149 9.171720 8.125503 34 H 5.098507 5.984111 5.823885 4.714529 3.533819 35 H 6.793264 8.061606 8.386627 7.535244 6.162737 36 H 2.942364 4.261485 5.271869 5.280236 4.280305 37 H 1.084486 2.133641 3.385885 3.872654 3.401377 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156283 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245468 9.034163 8.660970 7.402980 6.428279 42 H 11.899068 12.891563 12.727146 11.537999 10.426084 43 H 11.020414 12.176478 12.285883 11.256880 10.001142 44 H 6.998466 8.151114 8.472237 7.719731 6.495238 45 H 5.339945 6.428685 6.725872 6.025085 4.851163 46 H 6.463414 7.450201 7.320496 6.160233 4.928940 47 H 6.816540 7.973396 8.115803 7.142579 5.826632 48 H 7.844930 8.947021 8.939311 7.825651 6.543505 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571963 5.508176 6.292223 7.062069 7.112975 33 H 3.039449 3.519034 3.894035 3.885987 3.446274 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757148 4.038903 4.997525 5.053977 4.097898 36 H 7.296655 8.317844 9.606330 10.030241 9.206812 37 H 8.305349 9.121389 10.489977 11.129267 10.478429 38 H 10.017168 10.603355 11.987665 12.810975 12.339038 39 H 8.138891 8.185052 9.473543 10.602768 10.574520 40 H 5.903073 6.145398 7.489180 8.493110 8.325141 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748608 3.987476 4.922262 4.980832 4.053183 45 H 3.461188 4.469655 5.690327 6.120460 5.429147 46 H 3.332304 3.678802 4.772517 5.478574 5.250829 47 H 4.011281 4.743904 5.668827 5.992896 5.429105 48 H 2.669410 3.205996 3.958342 4.274008 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987651 4.161772 0.000000 34 H 4.435530 4.999069 4.917498 0.000000 35 H 2.822259 7.126006 4.727872 3.497591 0.000000 36 H 7.843302 8.811901 8.542831 5.245351 5.211423 37 H 9.099585 8.383351 9.217187 5.628637 6.805501 38 H 10.991819 9.103671 10.832813 7.004665 8.928705 39 H 9.428036 7.388081 9.449325 5.000139 8.073208 40 H 7.128120 6.501742 7.550430 2.758993 5.623688 41 H 3.366856 5.163950 4.095521 3.167664 4.521613 42 H 3.386797 7.822879 4.648121 6.929939 6.061527 43 H 2.135388 7.906591 3.970814 6.557120 4.570428 44 H 2.817162 5.159666 2.705668 3.630508 2.567505 45 H 4.112121 4.598773 3.800786 2.535807 3.068475 46 H 4.260268 7.381393 6.168686 2.655959 3.061226 47 H 4.435386 8.581584 6.759705 3.899525 2.514259 48 H 3.079917 7.835947 5.637729 3.749932 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336716 0.000000 38 H 4.727135 2.458310 0.000000 39 H 6.290722 4.956591 4.301985 0.000000 40 H 4.746263 4.297258 4.956166 2.472959 0.000000 41 H 8.222495 8.794593 10.072365 7.344533 5.464497 42 H 11.094231 12.212362 13.882473 11.581780 9.514925 43 H 9.715160 11.120583 13.085353 11.535284 9.242378 44 H 5.988216 7.000897 8.947541 8.244589 6.076755 45 H 4.832404 5.443980 7.240873 6.600399 4.560048 46 H 5.819328 6.901129 8.477550 6.381341 4.040915 47 H 5.394072 7.007712 8.907860 7.553404 5.155207 48 H 6.714883 8.126437 9.937837 8.087018 5.700768 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469893 5.977611 4.533258 0.000000 45 H 4.538864 7.175538 6.084903 1.772509 0.000000 46 H 3.518091 6.438939 6.085559 4.762007 4.407700 47 H 4.912427 6.912925 6.010016 4.911742 4.850898 48 H 3.563375 5.175709 4.578552 4.426070 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5416428987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991893046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000015 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2265 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000240 0.000001523 0.000000708 2 9 0.000000356 0.000001613 0.000001046 3 9 -0.000000907 0.000000115 -0.000000407 4 8 -0.000000385 -0.000000048 -0.000000160 5 7 0.000001266 -0.000000390 0.000000384 6 7 0.000001124 -0.000000820 0.000000160 7 7 0.000001772 -0.000000930 0.000000100 8 7 -0.000000554 0.000000123 0.000000124 9 7 -0.000000205 -0.000002796 -0.000001765 10 6 0.000001562 -0.000001209 -0.000000173 11 6 0.000001233 -0.000000413 0.000000256 12 6 0.000000817 0.000000355 0.000000312 13 6 -0.000000014 0.000000373 0.000000152 14 6 -0.000000602 0.000001025 0.000000246 15 6 -0.000001389 0.000001141 0.000000265 16 6 0.000000089 0.000000744 0.000000530 17 6 0.000000081 0.000000852 0.000000291 18 6 0.000000162 0.000000026 -0.000000168 19 6 -0.000000255 -0.000002429 -0.000001567 20 6 0.000000163 -0.000000457 -0.000000419 21 6 0.000000212 -0.000000713 -0.000000393 22 6 0.000000486 -0.000001373 -0.000000559 23 6 -0.000000093 -0.000001704 -0.000001117 24 6 -0.000000552 -0.000001605 -0.000000943 25 6 -0.000000638 -0.000000985 -0.000000699 26 6 -0.000000314 0.000000800 0.000000234 27 6 -0.000000604 0.000000250 -0.000000207 28 6 -0.000000808 0.000000394 0.000000118 29 6 -0.000000557 0.000000993 0.000000360 30 6 -0.000000149 0.000001467 0.000000758 31 6 0.000000064 0.000001133 0.000000811 32 1 0.000001657 -0.000001825 -0.000000394 33 1 0.000001418 0.000000109 0.000000654 34 1 -0.000000263 -0.000000228 -0.000000234 35 1 -0.000000121 0.000001415 0.000000809 36 1 0.000000314 0.000000779 0.000000599 37 1 0.000000616 -0.000000293 0.000000029 38 1 0.000000562 -0.000001396 -0.000000626 39 1 -0.000000898 -0.000001942 -0.000001382 40 1 -0.000000915 -0.000000940 -0.000000715 41 1 -0.000000706 -0.000000199 -0.000000403 42 1 -0.000000583 0.000001166 0.000000428 43 1 0.000000035 0.000001890 0.000001124 44 1 0.000001091 0.000000485 0.000000805 45 1 0.000000844 0.000000164 0.000000568 46 1 -0.000001412 0.000000712 -0.000000177 47 1 -0.000001402 0.000001649 0.000000295 48 1 -0.000001358 0.000001398 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002796 RMS 0.000000899 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 0.000000453 RMS 0.000000123 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= -1.23D-11 DEPred=-3.38D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- -0.03916 0.00000 0.00005 0.00059 0.00112 Eigenvalues --- 0.00201 0.00412 0.00468 0.00617 0.00670 Eigenvalues --- 0.00967 0.01027 0.01339 0.01359 0.01573 Eigenvalues --- 0.01658 0.01785 0.01916 0.01939 0.01948 Eigenvalues --- 0.02003 0.02104 0.02159 0.02189 0.02210 Eigenvalues --- 0.02273 0.02358 0.02451 0.02479 0.02569 Eigenvalues --- 0.02805 0.02882 0.03116 0.03386 0.03468 Eigenvalues --- 0.04150 0.04402 0.04635 0.04846 0.05024 Eigenvalues --- 0.05274 0.05514 0.05557 0.05658 0.05999 Eigenvalues --- 0.06675 0.07151 0.07746 0.08073 0.08851 Eigenvalues --- 0.09494 0.10272 0.11991 0.12804 0.13473 Eigenvalues --- 0.13620 0.13797 0.13879 0.14398 0.14467 Eigenvalues --- 0.15010 0.15217 0.15500 0.15694 0.15902 Eigenvalues --- 0.16095 0.16468 0.16728 0.17084 0.18599 Eigenvalues --- 0.19008 0.19405 0.20548 0.20933 0.21359 Eigenvalues --- 0.21597 0.21684 0.21724 0.22563 0.22827 Eigenvalues --- 0.23108 0.23529 0.23771 0.24490 0.25377 Eigenvalues --- 0.26463 0.26933 0.27351 0.28294 0.28933 Eigenvalues --- 0.29044 0.29863 0.30920 0.31958 0.32414 Eigenvalues --- 0.32895 0.33817 0.34222 0.34328 0.34540 Eigenvalues --- 0.34631 0.35039 0.35120 0.35286 0.35459 Eigenvalues --- 0.35636 0.35715 0.35834 0.35937 0.36274 Eigenvalues --- 0.36345 0.36907 0.37271 0.37716 0.38996 Eigenvalues --- 0.39632 0.40590 0.41244 0.42120 0.43266 Eigenvalues --- 0.43882 0.44324 0.45677 0.46220 0.46850 Eigenvalues --- 0.47340 0.47976 0.48897 0.49650 0.50461 Eigenvalues --- 0.51945 0.52557 0.54338 0.57781 0.58256 Eigenvalues --- 0.60722 1.16437 1.84917 Eigenvalue 2 is 3.62D-12 Eigenvector: D59 D73 D58 D62 D61 1 0.24389 0.23940 0.23884 0.23506 0.23001 D57 D67 D60 D65 D56 1 0.23001 -0.22122 0.22118 -0.21658 0.20578 Eigenvalue 3 is 5.28D-05 Eigenvector: D18 D19 D17 D50 D48 1 0.28216 0.26636 0.23183 0.18747 0.17404 D15 D83 D23 D6 D16 1 0.16619 -0.16375 0.15917 -0.15239 0.15039 Use linear search instead of GDIIS. RFO step: Lambda=-3.91611532D-02 EMin=-3.91611503D-02 I= 1 Eig= -3.92D-02 Dot1= 7.13D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.13D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.71D-08. Quartic linear search produced a step of -0.37969. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02839511 RMS(Int)= 0.00017445 Iteration 2 RMS(Cart)= 0.00032302 RMS(Int)= 0.00003192 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.01217 -0.01217 3.26460 R2 3.24728 0.00000 0.00000 0.00518 0.00518 3.25245 R3 2.56101 0.00000 0.00000 -0.00316 -0.00316 2.55785 R4 2.53955 0.00000 0.00000 0.00530 0.00530 2.54484 R5 2.65229 0.00000 0.00000 0.01031 0.01031 2.66260 R6 1.83986 0.00000 0.00000 -0.00392 -0.00392 1.83594 R7 2.55526 0.00000 0.00000 -0.00044 -0.00043 2.55483 R8 2.54130 0.00000 0.00000 -0.01302 -0.01301 2.52828 R9 2.73406 0.00000 0.00000 0.00259 0.00259 2.73666 R10 2.49432 0.00000 0.00000 -0.00112 -0.00112 2.49320 R11 2.56900 0.00000 0.00000 -0.00514 -0.00515 2.56385 R12 2.49578 0.00000 0.00000 0.00896 0.00895 2.50473 R13 2.46149 0.00000 0.00000 0.00436 0.00436 2.46585 R14 2.60704 0.00000 0.00000 -0.00101 -0.00101 2.60603 R15 2.19147 0.00000 0.00000 -0.00179 -0.00179 2.18968 R16 2.04226 0.00000 0.00000 0.00087 0.00087 2.04314 R17 2.04188 0.00000 0.00000 0.00660 0.00660 2.04848 R18 2.93587 0.00000 0.00000 0.00961 0.00960 2.94548 R19 2.06079 0.00000 0.00000 0.00204 0.00204 2.06283 R20 2.06055 0.00000 0.00000 0.00383 0.00383 2.06438 R21 2.95553 0.00000 0.00000 0.01596 0.01596 2.97149 R22 2.88414 0.00000 0.00000 0.00356 0.00356 2.88770 R23 2.90165 0.00000 0.00000 -0.00488 -0.00488 2.89677 R24 2.84665 0.00000 0.00000 -0.00601 -0.00601 2.84064 R25 2.06409 0.00000 0.00000 0.00190 0.00190 2.06599 R26 2.06348 0.00000 0.00000 0.00244 0.00244 2.06592 R27 2.06441 0.00000 0.00000 -0.00024 -0.00024 2.06418 R28 2.06412 0.00000 0.00000 0.00486 0.00486 2.06898 R29 2.58130 0.00000 0.00000 0.00310 0.00310 2.58439 R30 2.04041 0.00000 0.00000 -0.00211 -0.00211 2.03830 R31 2.78688 0.00000 0.00000 0.01057 0.01057 2.79744 R32 2.71308 0.00000 0.00000 0.02191 0.02191 2.73499 R33 2.64571 0.00000 0.00000 -0.00094 -0.00095 2.64475 R34 2.64490 0.00000 0.00000 -0.00069 -0.00070 2.64420 R35 2.61840 0.00000 0.00000 -0.00879 -0.00880 2.60960 R36 2.04938 0.00000 0.00000 -0.00178 -0.00178 2.04761 R37 2.64468 0.00000 0.00000 0.00871 0.00873 2.65340 R38 2.04827 0.00000 0.00000 0.00347 0.00347 2.05174 R39 2.64361 0.00000 0.00000 0.00028 0.00029 2.64390 R40 2.61948 0.00000 0.00000 0.00231 0.00231 2.62179 R41 2.04844 0.00000 0.00000 0.00297 0.00297 2.05140 R42 2.04765 0.00000 0.00000 0.00124 0.00124 2.04889 R43 2.63363 0.00000 0.00000 0.01256 0.01256 2.64620 R44 2.63582 0.00000 0.00000 0.00923 0.00924 2.64506 R45 2.61804 0.00000 0.00000 0.00032 0.00031 2.61836 R46 2.04399 0.00000 0.00000 -0.00265 -0.00265 2.04134 R47 2.61738 0.00000 0.00000 0.00205 0.00204 2.61942 R48 2.62746 0.00000 0.00000 -0.00387 -0.00387 2.62359 R49 2.04688 0.00000 0.00000 -0.00229 -0.00229 2.04459 R50 2.61581 0.00000 0.00000 0.00055 0.00056 2.61636 R51 2.04737 0.00000 0.00000 0.00098 0.00098 2.04836 A1 1.56298 0.00000 0.00000 0.00440 0.00437 1.56736 A2 1.86268 0.00000 0.00000 -0.00869 -0.00869 1.85399 A3 1.91281 0.00000 0.00000 0.00307 0.00303 1.91584 A4 2.11098 0.00000 0.00000 -0.00374 -0.00374 2.10724 A5 2.25742 0.00000 0.00000 0.00011 0.00011 2.25752 A6 1.78776 0.00000 0.00000 0.00431 0.00427 1.79203 A7 1.78552 0.00000 0.00000 0.00638 0.00629 1.79182 A8 1.95815 0.00000 0.00000 0.00763 0.00762 1.96578 A9 2.00963 0.00000 0.00000 -0.00809 -0.00816 2.00148 A10 2.12253 0.00000 0.00000 0.00566 0.00566 2.12819 A11 2.15100 0.00000 0.00000 0.00236 0.00237 2.15336 A12 1.92903 0.00000 0.00000 -0.00582 -0.00597 1.92306 A13 2.14428 0.00000 0.00000 -0.00115 -0.00124 2.14304 A14 2.20986 0.00000 0.00000 0.00681 0.00672 2.21657 A15 1.95463 0.00000 0.00000 -0.00540 -0.00541 1.94922 A16 1.90236 0.00000 0.00000 0.00644 0.00643 1.90879 A17 1.85873 0.00000 0.00000 -0.00048 -0.00050 1.85823 A18 1.93050 0.00000 0.00000 -0.00497 -0.00496 1.92554 A19 1.91785 0.00000 0.00000 -0.00228 -0.00229 1.91557 A20 1.89766 0.00000 0.00000 0.00732 0.00730 1.90496 A21 1.91446 0.00000 0.00000 0.00085 0.00084 1.91530 A22 1.92937 0.00000 0.00000 0.01124 0.01125 1.94062 A23 1.86882 0.00000 0.00000 -0.00869 -0.00876 1.86006 A24 1.91553 0.00000 0.00000 -0.00823 -0.00820 1.90733 A25 1.90776 0.00000 0.00000 -0.00534 -0.00533 1.90242 A26 1.92731 0.00000 0.00000 0.01008 0.01006 1.93737 A27 1.94349 0.00000 0.00000 0.00469 0.00468 1.94818 A28 1.92679 0.00000 0.00000 -0.00372 -0.00376 1.92303 A29 1.88490 0.00000 0.00000 0.00393 0.00394 1.88884 A30 1.91504 0.00000 0.00000 0.00763 0.00764 1.92268 A31 1.90271 0.00000 0.00000 -0.00893 -0.00893 1.89379 A32 1.88973 0.00000 0.00000 -0.00405 -0.00403 1.88570 A33 1.92199 0.00000 0.00000 0.00257 0.00253 1.92452 A34 1.92620 0.00000 0.00000 -0.00041 -0.00040 1.92580 A35 1.92853 0.00000 0.00000 0.01542 0.01538 1.94391 A36 1.89908 0.00000 0.00000 -0.00646 -0.00646 1.89262 A37 1.89609 0.00000 0.00000 -0.00182 -0.00189 1.89420 A38 1.89121 0.00000 0.00000 -0.00983 -0.00983 1.88139 A39 1.98459 0.00000 0.00000 -0.00449 -0.00456 1.98003 A40 2.14496 0.00000 0.00000 0.00020 0.00015 2.14510 A41 2.15355 0.00000 0.00000 0.00406 0.00400 2.15756 A42 1.92600 0.00000 0.00000 -0.00142 -0.00144 1.92456 A43 2.11042 0.00000 0.00000 0.00343 0.00343 2.11385 A44 2.24653 0.00000 0.00000 -0.00213 -0.00213 2.24440 A45 1.99293 0.00000 0.00000 -0.00609 -0.00611 1.98682 A46 2.08170 0.00000 0.00000 0.00354 0.00353 2.08523 A47 2.20850 0.00000 0.00000 0.00246 0.00245 2.21095 A48 2.11361 0.00000 0.00000 -0.00148 -0.00149 2.11212 A49 2.09042 0.00000 0.00000 -0.00482 -0.00482 2.08560 A50 2.07915 0.00000 0.00000 0.00631 0.00629 2.08544 A51 2.10646 0.00000 0.00000 -0.00249 -0.00249 2.10398 A52 2.09984 0.00000 0.00000 0.00412 0.00412 2.10396 A53 2.07673 0.00000 0.00000 -0.00166 -0.00166 2.07507 A54 2.08832 0.00000 0.00000 -0.00345 -0.00344 2.08488 A55 2.09986 0.00000 0.00000 0.00192 0.00189 2.10175 A56 2.09497 0.00000 0.00000 0.00161 0.00159 2.09656 A57 2.09193 0.00000 0.00000 -0.01462 -0.01474 2.07719 A58 2.09360 0.00000 0.00000 0.00599 0.00587 2.09947 A59 2.09766 0.00000 0.00000 0.00872 0.00867 2.10633 A60 2.08858 0.00000 0.00000 -0.00993 -0.00991 2.07867 A61 2.09481 0.00000 0.00000 0.00497 0.00494 2.09975 A62 2.09980 0.00000 0.00000 0.00494 0.00491 2.10471 A63 2.10615 0.00000 0.00000 0.00092 0.00093 2.10708 A64 2.08481 0.00000 0.00000 0.00365 0.00364 2.08845 A65 2.09220 0.00000 0.00000 -0.00459 -0.00460 2.08760 A66 2.09877 0.00000 0.00000 -0.00064 -0.00065 2.09813 A67 2.13993 0.00000 0.00000 0.00575 0.00574 2.14567 A68 2.04403 0.00000 0.00000 -0.00503 -0.00502 2.03901 A69 2.09314 0.00000 0.00000 -0.00128 -0.00128 2.09185 A70 2.08839 0.00000 0.00000 0.00328 0.00328 2.09167 A71 2.10164 0.00000 0.00000 -0.00197 -0.00198 2.09966 A72 2.06964 0.00000 0.00000 -0.00263 -0.00263 2.06701 A73 2.07589 0.00000 0.00000 -0.00034 -0.00034 2.07555 A74 2.13766 0.00000 0.00000 0.00298 0.00297 2.14063 A75 2.06252 0.00000 0.00000 -0.00022 -0.00023 2.06229 A76 2.10152 0.00000 0.00000 0.00847 0.00847 2.10999 A77 2.11915 0.00000 0.00000 -0.00824 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0.00000 0.00753 0.00749 -0.02324 D49 -3.13925 0.00000 0.00000 0.00468 0.00464 -3.13461 D50 2.04195 0.00000 0.00000 0.00071 0.00075 2.04270 D51 -1.06656 0.00000 0.00000 -0.00214 -0.00211 -1.06867 D52 -2.13225 0.00000 0.00000 -0.00657 -0.00655 -2.13880 D53 1.04242 0.00000 0.00000 -0.00941 -0.00941 1.03301 D54 1.00526 0.00000 0.00000 0.00343 0.00347 1.00873 D55 3.10225 0.00000 0.00000 -0.00321 -0.00319 3.09906 D56 -1.08952 0.00000 0.00000 -0.00581 -0.00581 -1.09533 D57 -1.13325 0.00000 0.00000 -0.00029 -0.00028 -1.13353 D58 0.96374 0.00000 0.00000 -0.00694 -0.00695 0.95679 D59 3.05516 0.00000 0.00000 -0.00953 -0.00957 3.04559 D60 3.08315 0.00000 0.00000 0.00546 0.00548 3.08863 D61 -1.10304 0.00000 0.00000 -0.00119 -0.00119 -1.10423 D62 0.98838 0.00000 0.00000 -0.00379 -0.00381 0.98457 D63 2.36830 0.00000 0.00000 0.00322 0.00324 2.37154 D64 -0.78807 0.00000 0.00000 -0.01776 -0.01777 -0.80584 D65 -1.76650 0.00000 0.00000 0.01180 0.01181 -1.75469 D66 1.36032 0.00000 0.00000 -0.00918 -0.00920 1.35112 D67 0.30830 0.00000 0.00000 0.00301 0.00301 0.31131 D68 -2.84807 0.00000 0.00000 -0.01798 -0.01800 -2.86606 D69 -0.01462 0.00000 0.00000 0.00808 0.00807 -0.00655 D70 3.13813 0.00000 0.00000 0.01738 0.01736 -3.12770 D71 3.10378 0.00000 0.00000 0.00188 0.00188 3.10566 D72 -0.02666 0.00000 0.00000 0.01118 0.01116 -0.01550 D73 2.83217 0.00000 0.00000 0.01384 0.01383 2.84601 D74 -0.30762 0.00000 0.00000 0.00395 0.00398 -0.30364 D75 -0.32108 0.00000 0.00000 0.00406 0.00402 -0.31706 D76 2.82231 0.00000 0.00000 -0.00583 -0.00583 2.81647 D77 3.13161 0.00000 0.00000 -0.00078 -0.00078 3.13082 D78 -0.02914 0.00000 0.00000 -0.00245 -0.00248 -0.03162 D79 -0.01177 0.00000 0.00000 0.00903 0.00905 -0.00271 D80 3.11067 0.00000 0.00000 0.00736 0.00736 3.11803 D81 -3.13523 0.00000 0.00000 0.00324 0.00325 -3.13198 D82 0.00039 0.00000 0.00000 -0.00117 -0.00119 -0.00080 D83 0.00812 0.00000 0.00000 -0.00645 -0.00644 0.00168 D84 -3.13945 0.00000 0.00000 -0.01085 -0.01088 3.13286 D85 0.00727 0.00000 0.00000 -0.00462 -0.00464 0.00263 D86 3.13905 0.00000 0.00000 0.00429 0.00424 -3.13989 D87 -3.11541 0.00000 0.00000 -0.00303 -0.00304 -3.11845 D88 0.01636 0.00000 0.00000 0.00587 0.00585 0.02221 D89 3.13873 0.00000 0.00000 0.02284 0.02270 -3.12175 D90 0.00096 0.00000 0.00000 -0.00250 -0.00249 -0.00153 D91 0.00693 0.00000 0.00000 0.01396 0.01384 0.02077 D92 -3.13084 0.00000 0.00000 -0.01139 -0.01135 3.14100 D93 3.14086 0.00000 0.00000 -0.02027 -0.02041 3.12046 D94 0.00209 0.00000 0.00000 -0.01157 -0.01168 -0.00960 D95 -0.00456 0.00000 0.00000 0.00506 0.00506 0.00051 D96 3.13985 0.00000 0.00000 0.01376 0.01379 -3.12955 D97 -0.00005 0.00000 0.00000 -0.00052 -0.00054 -0.00059 D98 -3.13564 0.00000 0.00000 0.00388 0.00387 -3.13178 D99 3.13872 0.00000 0.00000 -0.00924 -0.00929 3.12943 D100 0.00312 0.00000 0.00000 -0.00485 -0.00488 -0.00176 D101 -3.10887 0.00000 0.00000 -0.00195 -0.00195 -3.11082 D102 0.02626 0.00000 0.00000 0.00317 0.00318 0.02945 D103 0.00142 0.00000 0.00000 0.00094 0.00093 0.00235 D104 3.13655 0.00000 0.00000 0.00606 0.00606 -3.14057 D105 -0.02329 0.00000 0.00000 -0.01271 -0.01272 -0.03602 D106 3.10759 0.00000 0.00000 0.00659 0.00659 3.11418 D107 -3.13278 0.00000 0.00000 -0.01554 -0.01556 3.13484 D108 -0.00190 0.00000 0.00000 0.00375 0.00375 0.00185 D109 3.13969 0.00000 0.00000 -0.00246 -0.00246 3.13723 D110 -0.00001 0.00000 0.00000 -0.00677 -0.00676 -0.00677 D111 0.00461 0.00000 0.00000 -0.00764 -0.00764 -0.00303 D112 -3.13509 0.00000 0.00000 -0.01195 -0.01194 3.13616 D113 -3.14071 0.00000 0.00000 0.00339 0.00340 -3.13730 D114 0.00001 0.00000 0.00000 0.00325 0.00325 0.00327 D115 -0.00101 0.00000 0.00000 0.00771 0.00772 0.00670 D116 3.13971 0.00000 0.00000 0.00757 0.00757 -3.13591 D117 0.00057 0.00000 0.00000 -0.00291 -0.00292 -0.00235 D118 3.14121 0.00000 0.00000 -0.00282 -0.00283 3.13838 D119 -3.14014 0.00000 0.00000 -0.00278 -0.00278 3.14026 D120 0.00050 0.00000 0.00000 -0.00269 -0.00270 -0.00220 D121 3.13198 0.00000 0.00000 0.01621 0.01619 -3.13501 D122 0.00091 0.00000 0.00000 -0.00277 -0.00277 -0.00186 D123 -0.00868 0.00000 0.00000 0.01613 0.01611 0.00743 D124 -3.13975 0.00000 0.00000 -0.00285 -0.00284 3.14059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.181365 0.000006 NO RMS Displacement 0.028380 0.000004 NO Predicted change in Energy=-3.061116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982726 7.940745 6.686236 2 9 0 -2.025095 10.789495 2.790792 3 9 0 2.444892 9.491634 0.010059 4 8 0 1.088796 8.415547 4.467082 5 7 0 1.097560 11.188605 5.074908 6 7 0 2.122565 10.934001 5.918910 7 7 0 2.682300 12.563103 4.466768 8 7 0 -0.509800 7.365608 6.499289 9 7 0 3.775339 4.188649 11.961424 10 6 0 3.049663 11.779876 5.511908 11 6 0 1.453083 12.141566 4.205731 12 6 0 -0.122639 10.411099 5.136658 13 6 0 -0.065790 9.174109 4.190029 14 6 0 -1.369179 8.315078 4.379309 15 6 0 -1.384334 7.098617 3.446685 16 6 0 -1.495269 7.872416 5.810314 17 6 0 -2.197369 7.265609 8.060891 18 6 0 -0.879919 7.025423 7.783450 19 6 0 2.985701 4.687198 11.275444 20 6 0 0.123146 6.435563 8.698514 21 6 0 -0.093665 6.401318 10.080738 22 6 0 0.842918 5.837309 10.924364 23 6 0 2.021978 5.298192 10.385174 24 6 0 2.254069 5.325908 9.005745 25 6 0 1.301912 5.895302 8.172654 26 6 0 0.066497 9.657906 2.746578 27 6 0 1.206059 9.338670 1.998016 28 6 0 1.334927 9.811854 0.702134 29 6 0 0.368077 10.596299 0.092859 30 6 0 -0.767469 10.921236 0.822551 31 6 0 -0.898379 10.454777 2.119537 32 1 0 4.015355 11.845315 5.993684 33 1 0 0.787250 12.509953 3.433700 34 1 0 0.932938 7.987494 5.325196 35 1 0 -2.230992 8.944698 4.142439 36 1 0 -2.741242 7.063301 8.970121 37 1 0 -0.990236 6.834092 10.508451 38 1 0 0.671881 5.810441 11.996204 39 1 0 3.162658 4.897322 8.594396 40 1 0 1.469074 5.913015 7.101538 41 1 0 1.981267 8.725589 2.434001 42 1 0 0.495703 10.946252 -0.922947 43 1 0 -1.552613 11.534150 0.394976 44 1 0 -0.970928 11.047665 4.878217 45 1 0 -0.226228 10.079080 6.172233 46 1 0 -0.503466 6.475510 3.622687 47 1 0 -2.276422 6.494177 3.625520 48 1 0 -1.391212 7.402239 2.394794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920052 0.000000 3 F 8.742748 5.421965 0.000000 4 O 4.661263 4.259330 4.781424 0.000000 5 N 5.458361 3.889402 5.508875 2.838904 0.000000 6 N 5.967609 5.197026 6.090881 3.085303 1.351960 7 N 7.640991 5.302277 5.417798 4.443138 2.184143 8 N 2.545800 5.269921 7.440451 2.790654 4.384949 9 N 9.358273 12.701051 13.142560 9.013842 10.178113 10 C 7.246218 5.842815 5.989335 4.031795 2.085971 11 C 6.593649 3.990974 5.060582 3.752896 1.337909 12 C 4.084597 3.043946 5.806862 2.428608 1.448176 13 C 4.032463 2.899346 4.886358 1.408986 2.488893 14 C 2.839995 3.012698 5.917919 2.461592 3.850430 15 C 3.709276 3.803071 5.674496 2.981927 5.053604 16 C 1.727552 4.231734 7.196506 2.962542 4.273253 17 C 1.721124 6.342033 9.556237 5.003668 5.929802 18 C 2.542339 6.356594 8.806939 4.099583 5.345905 19 C 8.201738 11.590315 12.259037 7.990784 9.180414 20 C 3.995156 7.646753 9.498385 4.770517 6.055692 21 C 4.715840 8.725240 10.835723 6.080170 7.028191 22 C 6.084548 9.945081 11.620777 6.957317 7.932045 23 C 6.761087 10.208224 11.198519 6.753706 7.984387 24 C 6.296151 9.315989 9.915244 5.612771 7.152636 25 C 4.975078 7.999158 8.992662 4.486459 6.136517 26 C 5.269469 2.378488 3.629455 2.355564 2.971069 27 C 6.440460 3.629565 2.347355 2.638597 3.591838 28 C 7.612664 4.075294 1.346674 4.023069 4.590527 29 C 7.858274 3.611570 2.353785 4.940541 5.069890 30 C 6.940713 2.339434 3.608763 4.796541 4.651061 31 C 5.614232 1.353553 4.068784 3.690297 3.640947 32 H 8.043534 6.918115 6.618907 4.760102 3.128729 33 H 6.757912 3.358957 4.855857 4.233553 2.129746 34 H 4.145726 4.798371 5.727052 0.971535 3.215097 35 H 2.836182 2.296218 6.264152 3.377334 4.121150 36 H 2.458526 7.251309 10.633696 6.064249 6.850344 37 H 4.450171 8.733751 11.361288 6.581908 7.269392 38 H 6.788969 10.807602 12.663429 7.977975 8.775545 39 H 7.118233 9.762801 9.762875 5.806336 7.498777 40 H 4.909449 7.387272 8.002988 3.653442 5.663665 41 H 6.583215 4.520834 2.584041 2.241885 3.717765 42 H 8.890007 4.491198 2.604947 5.984032 6.032846 43 H 7.384967 2.552976 4.505561 5.769296 5.389303 44 H 4.119370 2.352713 6.147196 3.367423 2.082594 45 H 3.526323 3.895479 6.741837 2.721061 2.046358 46 H 4.204638 4.649502 5.553459 2.648027 5.185122 47 H 3.458239 4.382886 6.659363 3.965424 5.960045 48 H 4.608621 3.468735 4.976769 3.386977 5.264368 6 7 8 9 10 6 N 0.000000 7 N 2.252997 0.000000 8 N 4.472093 6.429199 0.000000 9 N 9.205619 11.291417 7.634815 0.000000 10 C 1.319343 1.356731 5.755906 9.987472 0.000000 11 C 2.200318 1.325446 5.650053 11.348680 2.094274 12 C 2.434396 3.598271 3.358821 10.024498 3.475322 13 C 3.297748 4.371940 2.966565 10.000184 4.271232 14 C 4.628326 5.870932 2.476761 10.048978 5.728330 15 C 5.755033 6.887575 3.186611 10.372604 6.770499 16 C 4.740656 6.423375 1.304873 8.898630 6.001141 17 C 6.058631 8.049368 2.301410 7.768854 7.376128 18 C 5.269573 7.372630 1.379051 6.868347 6.573152 19 C 8.274056 10.415373 6.496465 1.158727 9.139393 20 C 5.653301 7.874242 2.470261 5.388295 6.876091 21 C 6.540467 8.785798 3.732264 4.837569 7.725516 22 C 7.257296 9.503693 4.873071 3.520322 8.335377 23 C 7.191661 9.393748 5.077815 2.605748 8.174172 24 C 6.402855 8.553519 4.252254 3.513355 7.381976 25 C 5.580441 7.752331 2.871280 4.835834 6.690471 26 C 3.989927 4.271024 4.435041 11.339386 4.587928 27 C 4.331105 4.320994 5.205633 11.506234 4.658948 28 C 5.393917 4.853582 6.556993 12.819816 5.472418 29 C 6.093861 5.324943 7.228443 13.911516 6.160994 30 C 5.858783 5.279863 6.703302 13.785476 6.107195 31 C 4.877601 4.772399 5.373658 12.568642 5.371322 32 H 2.102080 2.150286 6.387523 9.710616 1.081181 33 H 3.231556 2.158996 6.127354 12.283927 3.157605 34 H 3.232585 4.973265 1.961309 8.157818 4.347130 35 H 5.105549 6.110522 3.318249 10.946806 6.148089 36 H 6.924509 8.941075 3.343012 7.725112 8.230425 37 H 6.896570 9.100056 4.072678 5.640940 8.108452 38 H 8.080152 10.311772 5.833608 3.501839 9.128751 39 H 6.684423 8.719648 4.895799 3.494921 7.542151 40 H 5.199612 7.255178 2.527582 5.648964 6.280545 41 H 4.128152 4.398875 4.957977 10.703940 4.465831 42 H 7.032626 6.036923 8.301906 14.914028 6.973163 43 H 6.661903 5.964287 7.465042 14.701231 6.886531 44 H 3.265832 3.976420 4.049452 10.942805 4.135559 45 H 2.512348 4.187901 2.747783 9.177388 3.749693 46 H 5.660991 6.922454 3.011172 9.647406 6.658091 47 H 6.657534 7.882163 3.484092 10.555879 7.737199 48 H 6.102407 6.893555 4.198228 11.337585 6.971476 11 12 13 14 15 11 C 0.000000 12 C 2.518738 0.000000 13 C 3.333620 1.558680 0.000000 14 C 4.757867 2.553574 1.572445 0.000000 15 C 5.835960 3.926885 2.568811 1.532905 0.000000 16 C 5.430756 2.963585 2.522527 1.503204 2.489540 17 C 7.208538 4.769670 4.813479 3.916801 4.688262 18 C 6.664674 4.363689 4.265247 3.672976 4.366614 19 C 10.387365 8.950392 8.924521 8.926543 9.284482 20 C 7.383244 5.343418 5.278425 4.941168 5.503984 21 C 8.358145 6.365777 6.510730 6.147821 6.794314 22 C 9.233417 7.439718 7.570420 7.339649 7.903621 23 C 9.238015 7.634666 7.600088 7.528078 7.936443 24 C 8.374658 6.817459 6.586465 6.592948 6.876308 25 C 7.401023 5.624859 5.336899 5.232543 5.567645 26 C 3.196923 2.513077 1.528106 2.555418 3.024073 27 C 3.576487 3.573041 2.539606 3.653786 3.718416 28 C 4.209123 4.706230 3.812366 4.803555 4.721080 29 C 4.525573 5.070997 4.358631 5.157100 5.152948 30 C 4.226816 4.391761 3.858072 4.450241 4.677502 31 C 3.567470 3.115557 2.572985 3.147465 3.641605 32 H 3.138436 4.462563 5.200409 6.637920 7.627253 33 H 1.084008 2.851868 3.525275 4.810544 5.830824 34 H 4.333597 2.650217 1.922009 2.510330 3.112661 35 H 4.878154 2.753898 2.177842 1.093275 2.146839 36 H 8.128994 5.723659 5.870506 4.952278 5.687775 37 H 8.594380 6.511825 6.800937 6.316906 7.077699 38 H 10.069006 8.297632 8.531987 8.273827 8.887165 39 H 8.640723 7.290464 6.936298 7.070047 7.212473 40 H 6.868828 5.160142 4.633296 4.608266 4.785973 41 H 3.884187 3.817293 2.734090 3.895925 3.872963 42 H 5.352448 6.114536 5.440431 6.206028 6.118213 43 H 4.891321 5.078348 4.709869 5.125523 5.386577 44 H 2.743117 1.091605 2.191595 2.806161 4.220802 45 H 3.307728 1.092421 2.184914 2.762719 4.201546 46 H 6.022642 4.233911 2.792110 2.169320 1.093237 47 H 6.792560 4.718538 3.519603 2.169556 1.092315 48 H 5.816419 4.263841 2.849410 2.184505 1.094856 16 17 18 19 20 16 C 0.000000 17 C 2.434390 0.000000 18 C 2.233678 1.367602 0.000000 19 C 7.751926 6.621613 5.710021 0.000000 20 C 3.609088 2.545649 1.480344 4.229843 0.000000 21 C 4.729180 3.041768 2.507037 3.721293 1.399544 22 C 5.980158 4.413940 3.774272 2.457139 2.414620 23 C 6.318782 5.203452 4.263016 1.447292 2.782804 24 C 5.545541 4.946765 3.768851 2.468758 2.422098 25 C 4.160992 3.759681 2.487779 3.731215 1.399250 26 C 3.874734 6.252207 5.761574 10.294233 6.768474 27 C 4.897008 7.255299 6.570667 10.529672 7.382235 28 C 6.153449 8.550543 7.925577 11.865161 8.764122 29 C 6.601582 9.009136 8.570521 12.915868 9.561852 30 C 5.890906 8.234184 7.977726 12.736267 9.107428 31 C 4.543864 6.867157 6.621232 11.497029 7.776923 32 H 6.795921 7.990307 7.099178 8.955212 7.192413 33 H 5.689019 7.604077 7.195821 11.292547 8.065823 34 H 2.478866 4.219474 3.202349 7.107126 3.800463 35 H 2.114919 4.263184 4.331971 9.809177 5.709250 36 H 3.491632 1.078622 2.207747 6.615002 2.944918 37 H 4.837941 2.762957 2.733937 4.583176 2.162017 38 H 6.871210 5.082991 4.650975 2.671130 3.400978 39 H 6.188585 5.884157 4.639922 2.695085 3.408175 40 H 3.780720 4.024012 2.687047 4.606981 2.152884 41 H 4.920742 7.159220 6.300282 9.771827 6.923941 42 H 7.664805 10.075173 9.647102 13.934726 10.632856 43 H 6.537390 8.797864 8.681629 13.633108 9.886986 44 H 3.350514 5.092889 4.962568 9.850633 6.087951 45 H 2.571151 3.920210 3.513993 8.088982 4.447400 46 H 2.778620 4.815726 4.213795 8.598665 5.114514 47 H 2.698716 4.502652 4.418238 9.459199 5.612186 48 H 3.449300 5.724789 5.425958 10.266195 6.554741 21 22 23 24 25 21 C 0.000000 22 C 1.380941 0.000000 23 C 2.405309 1.404121 0.000000 24 C 2.797136 2.435975 1.399092 0.000000 25 C 2.417534 2.790331 2.402141 1.387390 0.000000 26 C 8.026264 9.059579 9.009948 7.920154 6.717569 27 C 8.697569 9.595368 9.345352 8.143025 7.070511 28 C 10.081212 10.978755 10.705440 9.482536 8.434995 29 C 10.842915 11.840395 11.693463 10.524900 9.394387 30 C 10.324616 11.423060 11.438681 10.363497 9.141465 31 C 8.969884 10.093469 10.170527 9.146753 7.891155 32 H 7.951426 8.394767 8.131640 7.394411 6.892992 33 H 9.070532 10.031815 10.092425 9.209220 8.153292 34 H 5.117132 5.998506 5.832815 4.730313 3.552665 35 H 6.804436 8.068414 8.387879 7.540766 6.166268 36 H 2.946414 4.262432 5.273163 5.288944 4.283371 37 H 1.083546 2.127678 3.383433 3.880497 3.404588 38 H 2.145742 1.085734 2.163465 3.417739 3.876039 39 H 3.882635 3.419579 2.160725 1.085554 2.153185 40 H 3.399445 3.874507 3.386145 2.141709 1.084226 41 H 8.257128 9.040148 8.658514 7.404058 6.434609 42 H 11.919936 12.906612 12.731995 11.543788 10.435135 43 H 11.058412 12.209037 12.307272 11.277342 10.021836 44 H 7.030246 8.184970 8.505322 7.757293 6.524259 45 H 5.368418 6.458981 6.757233 6.064100 4.882714 46 H 6.471465 7.452150 7.314040 6.156533 4.929324 47 H 6.814902 7.964602 8.099355 7.130009 5.817178 48 H 7.858703 8.955105 8.939970 7.829681 6.550378 26 27 28 29 30 26 C 0.000000 27 C 1.400307 0.000000 28 C 2.410885 1.385576 0.000000 29 C 2.830858 2.431763 1.386135 0.000000 30 C 2.448139 2.789453 2.380189 1.388344 0.000000 31 C 1.399704 2.385189 2.722139 2.394027 1.384520 32 H 5.560750 5.490062 6.270579 7.048576 7.104221 33 H 3.020893 3.506227 3.878291 3.872854 3.429180 34 H 3.192220 3.601444 4.986240 5.873865 5.636670 35 H 2.781286 4.070269 5.030252 5.087440 4.131617 36 H 7.303962 8.328790 9.619215 10.047672 9.228345 37 H 8.326901 9.139154 10.508916 11.157230 10.515277 38 H 10.036187 10.615909 12.000290 12.833019 12.371034 39 H 8.151463 8.189388 9.475285 10.609626 10.589383 40 H 5.912453 6.152254 7.494752 8.500996 8.337271 41 H 2.152502 1.080230 2.144082 3.403364 3.869521 42 H 3.912732 3.408952 2.152218 1.081951 2.154761 43 H 3.416408 3.873002 3.376172 2.158677 1.083944 44 H 2.748011 3.994433 4.927866 4.989620 4.062734 45 H 3.463840 4.474790 5.694787 6.130213 5.442543 46 H 3.349637 3.709409 4.800053 5.495469 5.260698 47 H 4.033732 4.782007 5.709204 6.024988 5.452745 48 H 2.708635 3.263896 4.012876 4.312311 3.904401 31 32 33 34 35 31 C 0.000000 32 H 6.409945 0.000000 33 H 2.965151 4.173239 0.000000 34 H 4.440435 4.983067 4.904245 0.000000 35 H 2.854528 7.131448 4.724737 3.510785 0.000000 36 H 7.863126 8.796502 8.530430 5.257300 5.206392 37 H 9.137378 8.399490 9.242670 5.647572 6.820575 38 H 11.026519 9.144877 10.872591 7.022112 8.940462 39 H 9.449928 7.467624 9.498815 5.020805 8.080386 40 H 7.145122 6.550044 7.578754 2.783217 5.624754 41 H 3.373625 5.151849 4.092247 3.162719 4.550813 42 H 3.382562 7.812557 4.637946 6.927101 6.090913 43 H 2.137096 7.902191 3.957398 6.562302 4.605317 44 H 2.822604 5.171415 2.704830 3.631686 2.559609 45 H 4.125201 4.598097 3.799453 2.536901 3.070174 46 H 4.272000 7.407846 6.173829 2.692191 3.058002 47 H 4.455709 8.592401 6.753699 3.926690 2.504860 48 H 3.104294 7.869175 5.649227 3.785691 2.477635 36 37 38 39 40 36 H 0.000000 37 H 2.342012 0.000000 38 H 4.730354 2.454364 0.000000 39 H 6.299894 4.966006 4.313938 0.000000 40 H 4.747791 4.301587 4.960222 2.475578 0.000000 41 H 8.233235 8.809333 10.082079 7.348591 5.473465 42 H 11.109812 12.239066 13.903671 11.588012 9.522252 43 H 9.743431 11.166432 13.126223 11.554729 9.257739 44 H 5.979368 7.032361 8.988497 8.289948 6.104211 45 H 4.821659 5.469592 7.276436 6.648461 4.592794 46 H 5.826507 6.912255 8.481719 6.375660 4.038529 47 H 5.394879 7.010319 8.901031 7.538121 5.142878 48 H 6.721040 8.143403 9.948732 8.089958 5.705477 41 42 43 44 45 41 H 0.000000 42 H 4.290378 0.000000 43 H 4.953175 2.505622 0.000000 44 H 4.481259 5.984546 4.546919 0.000000 45 H 4.547456 7.184341 6.103543 1.779667 0.000000 46 H 3.556646 6.453578 6.091689 4.764396 4.422982 47 H 4.952458 6.942205 6.030062 4.899777 4.851864 48 H 3.623039 5.208444 4.593258 4.430932 4.774067 46 47 48 46 H 0.000000 47 H 1.773057 0.000000 48 H 1.776131 1.767162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320504 0.0725362 0.0653175 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7163624752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3122.6739594384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.010207 0.011079 -0.015657 Rot= 1.000000 -0.000455 0.000323 -0.000008 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3650 729. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2889 2427. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99261802 A.U. after 12 cycles NFock= 12 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 -0.002272136 0.000992401 0.003424641 2 9 -0.000228320 0.000486833 0.001519475 3 9 -0.001778688 0.000450713 0.000852127 4 8 -0.005710656 0.001680365 -0.000430261 5 7 -0.001682246 -0.005618312 0.003044740 6 7 -0.000500293 -0.002629325 0.002806633 7 7 -0.000775919 0.000169470 -0.006565340 8 7 0.002482684 0.001586468 -0.001926345 9 7 0.000676163 -0.000652116 0.002253071 10 6 -0.003423081 0.001369830 -0.000183117 11 6 0.003391882 0.007829932 -0.000066124 12 6 0.001391779 -0.002879680 -0.000789740 13 6 0.000427759 0.001113367 -0.000383859 14 6 0.003121491 0.003150741 -0.002659895 15 6 0.001073206 -0.002794313 -0.001561432 16 6 0.002700223 -0.004720983 0.002871080 17 6 0.001155616 -0.000462181 -0.001606738 18 6 -0.001099628 0.000004091 -0.000241885 19 6 -0.003889975 0.003919044 -0.008721284 20 6 -0.002730931 0.001515819 -0.004077820 21 6 -0.001232468 0.001720413 -0.001490825 22 6 0.005014940 -0.002910339 0.000411072 23 6 0.001669738 -0.003431175 0.008183972 24 6 -0.001059689 0.000055558 0.002028050 25 6 0.001026526 -0.000209555 -0.000282931 26 6 0.000297482 -0.000014114 -0.004622373 27 6 -0.005107597 0.002250869 0.001550359 28 6 0.001251058 -0.000594432 -0.001179554 29 6 0.001217263 -0.000323244 0.000777447 30 6 -0.000852480 0.000460061 0.000707738 31 6 0.002310687 -0.003821435 0.001323463 32 1 -0.000489023 -0.000172214 -0.000041592 33 1 0.002294491 -0.000438302 0.001556929 34 1 0.000296800 -0.001407508 0.001636982 35 1 0.001309832 0.000917335 0.000000907 36 1 -0.000868231 -0.000104768 0.000460576 37 1 -0.000750164 0.000415558 -0.000285031 38 1 0.000590053 0.000050804 -0.001305755 39 1 -0.000925198 0.000738886 0.000589024 40 1 -0.000549978 0.000474488 0.000383929 41 1 0.000580762 -0.000226476 0.000683717 42 1 0.001064249 -0.000081618 -0.000759494 43 1 -0.000057034 -0.000394429 0.000438163 44 1 0.000880210 0.000031950 0.000571727 45 1 -0.000205861 0.000853179 -0.001285008 46 1 -0.000288188 0.000619725 -0.000110277 47 1 -0.000292284 -0.000041523 0.000464699 48 1 0.000545172 0.001070143 0.002036157 ------------------------------------------------------------------- Cartesian Forces: Max 0.008721284 RMS 0.002268116 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 0.007498204 RMS 0.001422950 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 -- RFO/linear search Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.02833723 RMS(Int)= 0.00017133 Iteration 2 RMS(Cart)= 0.00032520 RMS(Int)= 0.00000002 Iteration 3 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 3.26460 0.00313 0.01217 0.00000 0.01217 3.27677 R2 3.25245 -0.00234 -0.00518 0.00000 -0.00518 3.24728 R3 2.55785 0.00106 0.00316 0.00000 0.00316 2.56100 R4 2.54484 -0.00201 -0.00529 0.00000 -0.00529 2.53955 R5 2.66260 -0.00435 -0.01031 0.00000 -0.01031 2.65229 R6 1.83594 0.00202 0.00393 0.00000 0.00393 1.83986 R7 2.55483 -0.00111 0.00043 0.00000 0.00043 2.55526 R8 2.52828 0.00663 0.01301 0.00000 0.01301 2.54130 R9 2.73666 -0.00075 -0.00259 0.00000 -0.00259 2.73407 R10 2.49320 0.00175 0.00112 0.00000 0.00112 2.49432 R11 2.56385 0.00194 0.00515 0.00000 0.00515 2.56900 R12 2.50473 -0.00457 -0.00894 0.00000 -0.00894 2.49578 R13 2.46585 -0.00250 -0.00436 0.00000 -0.00436 2.46149 R14 2.60603 -0.00081 0.00101 0.00000 0.00101 2.60704 R15 2.18968 0.00208 0.00179 0.00000 0.00179 2.19147 R16 2.04314 -0.00047 -0.00087 0.00000 -0.00087 2.04226 R17 2.04848 -0.00267 -0.00660 0.00000 -0.00660 2.04188 R18 2.94548 -0.00178 -0.00961 0.00000 -0.00961 2.93587 R19 2.06283 -0.00080 -0.00204 0.00000 -0.00204 2.06079 R20 2.06438 -0.00146 -0.00383 0.00000 -0.00383 2.06055 R21 2.97149 -0.00567 -0.01597 0.00000 -0.01597 2.95553 R22 2.88770 -0.00190 -0.00356 0.00000 -0.00356 2.88414 R23 2.89677 0.00040 0.00488 0.00000 0.00488 2.90165 R24 2.84064 0.00094 0.00601 0.00000 0.00601 2.84665 R25 2.06599 -0.00051 -0.00190 0.00000 -0.00190 2.06409 R26 2.06592 -0.00060 -0.00244 0.00000 -0.00244 2.06348 R27 2.06418 0.00034 0.00024 0.00000 0.00024 2.06441 R28 2.06898 -0.00166 -0.00486 0.00000 -0.00486 2.06412 R29 2.58439 -0.00085 -0.00310 0.00000 -0.00310 2.58130 R30 2.03830 0.00085 0.00211 0.00000 0.00211 2.04041 R31 2.79744 -0.00357 -0.01057 0.00000 -0.01057 2.78688 R32 2.73499 -0.00750 -0.02191 0.00000 -0.02191 2.71308 R33 2.64475 0.00028 0.00095 0.00000 0.00095 2.64571 R34 2.64420 -0.00091 0.00070 0.00000 0.00070 2.64490 R35 2.60960 0.00422 0.00880 0.00000 0.00880 2.61840 R36 2.04761 0.00067 0.00178 0.00000 0.00178 2.04938 R37 2.65340 -0.00369 -0.00873 0.00000 -0.00873 2.64468 R38 2.05174 -0.00138 -0.00347 0.00000 -0.00347 2.04827 R39 2.64390 -0.00153 -0.00029 0.00000 -0.00029 2.64361 R40 2.62179 0.00017 -0.00231 0.00000 -0.00231 2.61948 R41 2.05140 -0.00129 -0.00297 0.00000 -0.00297 2.04843 R42 2.04889 -0.00046 -0.00124 0.00000 -0.00124 2.04765 R43 2.64620 -0.00515 -0.01256 0.00000 -0.01256 2.63363 R44 2.64506 -0.00495 -0.00924 0.00000 -0.00924 2.63582 R45 2.61836 -0.00069 -0.00032 0.00000 -0.00032 2.61804 R46 2.04134 0.00082 0.00265 0.00000 0.00265 2.04399 R47 2.61942 -0.00132 -0.00204 0.00000 -0.00204 2.61738 R48 2.62359 0.00153 0.00387 0.00000 0.00387 2.62746 R49 2.04459 0.00081 0.00229 0.00000 0.00229 2.04688 R50 2.61636 -0.00017 -0.00055 0.00000 -0.00055 2.61581 R51 2.04836 -0.00036 -0.00098 0.00000 -0.00098 2.04737 A1 1.56736 -0.00154 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1.90496 -0.00006 -0.00731 0.00000 -0.00731 1.89766 A21 1.91530 -0.00023 -0.00084 0.00000 -0.00084 1.91445 A22 1.94062 -0.00177 -0.01125 0.00000 -0.01125 1.92936 A23 1.86006 0.00178 0.00876 0.00000 0.00876 1.86882 A24 1.90733 0.00153 0.00820 0.00000 0.00820 1.91553 A25 1.90242 0.00012 0.00533 0.00000 0.00533 1.90776 A26 1.93737 -0.00142 -0.01005 0.00000 -0.01005 1.92732 A27 1.94818 -0.00056 -0.00468 0.00000 -0.00468 1.94349 A28 1.92303 0.00017 0.00376 0.00000 0.00376 1.92679 A29 1.88884 -0.00046 -0.00394 0.00000 -0.00394 1.88490 A30 1.92268 -0.00033 -0.00764 0.00000 -0.00764 1.91504 A31 1.89379 0.00081 0.00893 0.00000 0.00893 1.90272 A32 1.88570 0.00041 0.00403 0.00000 0.00403 1.88973 A33 1.92452 0.00008 -0.00253 0.00000 -0.00253 1.92199 A34 1.92580 0.00000 0.00041 0.00000 0.00041 1.92620 A35 1.94391 -0.00227 -0.01538 0.00000 -0.01538 1.92853 A36 1.89262 0.00029 0.00646 0.00000 0.00646 1.89908 A37 1.89420 0.00075 0.00189 0.00000 0.00189 1.89609 A38 1.88139 0.00124 0.00983 0.00000 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0.01473 0.00000 0.01473 2.09192 A58 2.09947 -0.00135 -0.00587 0.00000 -0.00587 2.09360 A59 2.10633 -0.00122 -0.00867 0.00000 -0.00867 2.09766 A60 2.07867 0.00212 0.00991 0.00000 0.00991 2.08858 A61 2.09975 -0.00115 -0.00494 0.00000 -0.00494 2.09481 A62 2.10471 -0.00097 -0.00491 0.00000 -0.00491 2.09980 A63 2.10708 -0.00006 -0.00093 0.00000 -0.00093 2.10615 A64 2.08845 -0.00064 -0.00364 0.00000 -0.00364 2.08481 A65 2.08760 0.00070 0.00460 0.00000 0.00460 2.09220 A66 2.09813 0.00076 0.00065 0.00000 0.00065 2.09877 A67 2.14567 -0.00248 -0.00574 0.00000 -0.00574 2.13993 A68 2.03901 0.00171 0.00502 0.00000 0.00502 2.04403 A69 2.09185 0.00053 0.00128 0.00000 0.00128 2.09314 A70 2.09167 -0.00056 -0.00328 0.00000 -0.00328 2.08839 A71 2.09966 0.00003 0.00198 0.00000 0.00198 2.10164 A72 2.06701 0.00051 0.00263 0.00000 0.00263 2.06964 A73 2.07555 0.00008 0.00034 0.00000 0.00034 2.07589 A74 2.14063 -0.00059 -0.00297 0.00000 -0.00297 2.13766 A75 2.06229 -0.00075 0.00023 0.00000 0.00023 2.06252 A76 2.10999 -0.00067 -0.00847 0.00000 -0.00847 2.10152 A77 2.11091 0.00141 0.00824 0.00000 0.00824 2.11915 A78 2.08385 -0.00072 -0.00243 0.00000 -0.00243 2.08142 A79 2.11468 0.00080 0.00409 0.00000 0.00409 2.11877 A80 2.08465 -0.00008 -0.00166 0.00000 -0.00166 2.08299 A81 2.08569 -0.00104 -0.00157 0.00000 -0.00157 2.08412 A82 2.04875 0.00123 0.00267 0.00000 0.00267 2.05141 A83 2.14872 -0.00019 -0.00111 0.00000 -0.00111 2.14761 A84 3.17053 -0.00282 -0.02959 0.00000 -0.02959 3.14093 A85 3.14462 0.00003 -0.00204 0.00000 -0.00204 3.14258 D1 0.01536 -0.00073 -0.01537 0.00000 -0.01537 -0.00001 D2 3.12448 -0.00015 0.00363 0.00000 0.00363 3.12810 D3 -0.00452 0.00068 0.01270 0.00000 0.01270 0.00819 D4 -3.11928 0.00018 0.00697 0.00000 0.00697 -3.11231 D5 1.24765 0.00000 0.00066 0.00000 0.00066 1.24831 D6 -0.86457 -0.00062 -0.00175 0.00000 -0.00175 -0.86633 D7 -2.97806 0.00102 0.01153 0.00000 0.01153 -2.96653 D8 0.01484 -0.00051 -0.00929 0.00000 -0.00929 0.00555 D9 3.08619 -0.00017 -0.00068 0.00000 -0.00068 3.08551 D10 -0.03023 0.00145 0.02340 0.00000 0.02340 -0.00683 D11 -3.13970 -0.00005 -0.00237 0.00000 -0.00237 3.14111 D12 -3.09374 0.00110 0.01367 0.00000 0.01367 -3.08007 D13 0.07997 -0.00040 -0.01210 0.00000 -0.01210 0.06787 D14 -1.58734 -0.00014 -0.00398 0.00000 -0.00398 -1.59132 D15 2.55941 -0.00062 -0.00940 0.00000 -0.00940 2.55001 D16 0.50337 0.00023 0.00223 0.00000 0.00223 0.50560 D17 1.46874 0.00023 0.00643 0.00000 0.00643 1.47518 D18 -0.66769 -0.00025 0.00101 0.00000 0.00101 -0.66667 D19 -2.72373 0.00061 0.01264 0.00000 0.01264 -2.71109 D20 0.00510 -0.00070 -0.00778 0.00000 -0.00778 -0.00269 D21 3.12870 0.00040 0.00331 0.00000 0.00331 3.13201 D22 -0.02248 0.00154 0.02126 0.00000 0.02126 -0.00122 D23 3.13739 0.00042 0.01000 0.00000 0.01000 -3.13579 D24 0.03079 -0.00181 -0.02602 0.00000 -0.02602 0.00477 D25 3.13858 -0.00019 0.00114 0.00000 0.00114 3.13972 D26 -0.02188 0.00063 0.01369 0.00000 0.01369 -0.00819 D27 -3.13073 0.00000 -0.00550 0.00000 -0.00550 -3.13623 D28 0.01848 -0.00009 -0.00357 0.00000 -0.00357 0.01491 D29 3.14124 0.00004 0.00499 0.00000 0.00499 -3.13695 D30 0.93726 0.00117 0.00641 0.00000 0.00641 0.94367 D31 3.06944 -0.00018 -0.00282 0.00000 -0.00282 3.06663 D32 -1.09367 -0.00090 -0.00674 0.00000 -0.00674 -1.10041 D33 3.06407 0.00111 0.00540 0.00000 0.00540 3.06947 D34 -1.08694 -0.00024 -0.00382 0.00000 -0.00382 -1.09076 D35 1.03313 -0.00097 -0.00774 0.00000 -0.00774 1.02539 D36 -1.11935 0.00094 0.00095 0.00000 0.00095 -1.11840 D37 1.01283 -0.00042 -0.00828 0.00000 -0.00828 1.00455 D38 3.13290 -0.00114 -0.01220 0.00000 -0.01220 3.12070 D39 -1.04813 0.00013 0.00995 0.00000 0.00995 -1.03818 D40 1.09393 -0.00056 -0.00039 0.00000 -0.00039 1.09354 D41 -3.13096 -0.00023 0.00428 0.00000 0.00428 -3.12668 D42 3.11816 0.00053 0.01285 0.00000 0.01285 3.13100 D43 -1.02297 -0.00015 0.00251 0.00000 0.00251 -1.02046 D44 1.03532 0.00017 0.00718 0.00000 0.00718 1.04250 D45 1.01938 0.00029 0.00728 0.00000 0.00728 1.02666 D46 -3.12175 -0.00040 -0.00305 0.00000 -0.00305 -3.12480 D47 -1.06346 -0.00008 0.00162 0.00000 0.00162 -1.06184 D48 -0.02324 -0.00096 -0.00750 0.00000 -0.00750 -0.03074 D49 -3.13461 -0.00094 -0.00464 0.00000 -0.00464 -3.13925 D50 2.04270 -0.00019 -0.00076 0.00000 -0.00076 2.04194 D51 -1.06867 -0.00016 0.00211 0.00000 0.00211 -1.06656 D52 -2.13880 0.00090 0.00654 0.00000 0.00654 -2.13226 D53 1.03301 0.00093 0.00941 0.00000 0.00941 1.04242 D54 1.00873 -0.00029 -0.00348 0.00000 -0.00348 1.00525 D55 3.09906 0.00012 0.00319 0.00000 0.00319 3.10225 D56 -1.09533 0.00020 0.00580 0.00000 0.00580 -1.08953 D57 -1.13353 0.00011 0.00027 0.00000 0.00027 -1.13326 D58 0.95679 0.00052 0.00694 0.00000 0.00694 0.96374 D59 3.04559 0.00060 0.00956 0.00000 0.00956 3.05515 D60 3.08863 -0.00068 -0.00548 0.00000 -0.00548 3.08314 D61 -1.10423 -0.00027 0.00119 0.00000 0.00119 -1.10304 D62 0.98457 -0.00019 0.00380 0.00000 0.00380 0.98837 D63 2.37154 -0.00003 -0.00322 0.00000 -0.00322 2.36831 D64 -0.80584 0.00069 0.01777 0.00000 0.01777 -0.78806 D65 -1.75469 -0.00085 -0.01180 0.00000 -0.01180 -1.76649 D66 1.35112 -0.00013 0.00920 0.00000 0.00920 1.36033 D67 0.31131 0.00018 -0.00299 0.00000 -0.00299 0.30832 D68 -2.86606 0.00090 0.01800 0.00000 0.01800 -2.84806 D69 -0.00655 -0.00049 -0.00807 0.00000 -0.00807 -0.01462 D70 -3.12770 -0.00063 -0.01735 0.00000 -0.01735 3.13813 D71 3.10566 0.00004 -0.00187 0.00000 -0.00187 3.10378 D72 -0.01550 -0.00010 -0.01116 0.00000 -0.01116 -0.02666 D73 2.84601 -0.00018 -0.01382 0.00000 -0.01382 2.83219 D74 -0.30364 0.00003 -0.00397 0.00000 -0.00397 -0.30761 D75 -0.31706 0.00001 -0.00401 0.00000 -0.00401 -0.32107 D76 2.81647 0.00022 0.00584 0.00000 0.00584 2.82232 D77 3.13082 -0.00001 0.00078 0.00000 0.00078 3.13161 D78 -0.03162 0.00006 0.00248 0.00000 0.00248 -0.02914 D79 -0.00271 -0.00023 -0.00905 0.00000 -0.00905 -0.01177 D80 3.11803 -0.00016 -0.00736 0.00000 -0.00736 3.11067 D81 -3.13198 -0.00005 -0.00325 0.00000 -0.00325 -3.13524 D82 -0.00080 0.00009 0.00119 0.00000 0.00119 0.00039 D83 0.00168 0.00017 0.00644 0.00000 0.00644 0.00811 D84 3.13286 0.00031 0.01088 0.00000 0.01088 -3.13945 D85 0.00263 0.00011 0.00464 0.00000 0.00464 0.00728 D86 -3.13989 -0.00013 -0.00424 0.00000 -0.00424 3.13905 D87 -3.11845 0.00006 0.00304 0.00000 0.00304 -3.11541 D88 0.02221 -0.00018 -0.00585 0.00000 -0.00585 0.01636 D89 -3.12175 -0.00054 -0.02270 0.00000 -0.02270 3.13874 D90 -0.00153 0.00008 0.00249 0.00000 0.00249 0.00096 D91 0.02077 -0.00030 -0.01384 0.00000 -0.01384 0.00693 D92 3.14100 0.00032 0.01135 0.00000 0.01135 -3.13084 D93 3.12046 0.00054 0.02040 0.00000 0.02040 3.14086 D94 -0.00960 0.00029 0.01168 0.00000 0.01168 0.00208 D95 0.00051 -0.00014 -0.00507 0.00000 -0.00507 -0.00456 D96 -3.12955 -0.00039 -0.01379 0.00000 -0.01379 3.13985 D97 -0.00059 0.00002 0.00055 0.00000 0.00055 -0.00004 D98 -3.13178 -0.00011 -0.00386 0.00000 -0.00386 -3.13564 D99 3.12943 0.00027 0.00929 0.00000 0.00929 3.13872 D100 -0.00176 0.00014 0.00488 0.00000 0.00488 0.00312 D101 -3.11082 0.00015 0.00196 0.00000 0.00196 -3.10886 D102 0.02945 0.00000 -0.00318 0.00000 -0.00318 0.02627 D103 0.00235 0.00006 -0.00093 0.00000 -0.00093 0.00142 D104 -3.14057 -0.00009 -0.00607 0.00000 -0.00607 3.13655 D105 -0.03602 0.00042 0.01272 0.00000 0.01272 -0.02330 D106 3.11418 -0.00023 -0.00659 0.00000 -0.00659 3.10759 D107 3.13484 0.00046 0.01557 0.00000 0.01557 -3.13278 D108 0.00185 -0.00019 -0.00375 0.00000 -0.00375 -0.00190 D109 3.13723 0.00001 0.00246 0.00000 0.00246 3.13969 D110 -0.00677 0.00015 0.00676 0.00000 0.00676 -0.00001 D111 -0.00303 0.00016 0.00764 0.00000 0.00764 0.00461 D112 3.13616 0.00030 0.01194 0.00000 0.01194 -3.13509 D113 -3.13730 -0.00009 -0.00340 0.00000 -0.00340 -3.14070 D114 0.00327 -0.00004 -0.00325 0.00000 -0.00325 0.00001 D115 0.00670 -0.00024 -0.00771 0.00000 -0.00771 -0.00101 D116 -3.13591 -0.00019 -0.00757 0.00000 -0.00757 3.13971 D117 -0.00235 0.00009 0.00291 0.00000 0.00291 0.00056 D118 3.13838 0.00005 0.00283 0.00000 0.00283 3.14121 D119 3.14026 0.00005 0.00278 0.00000 0.00278 -3.14014 D120 -0.00220 0.00000 0.00270 0.00000 0.00270 0.00050 D121 -3.13501 -0.00051 -0.01619 0.00000 -0.01619 3.13198 D122 -0.00186 0.00012 0.00277 0.00000 0.00277 0.00091 D123 0.00743 -0.00047 -0.01611 0.00000 -0.01611 -0.00868 D124 3.14059 0.00016 0.00284 0.00000 0.00284 -3.13975 Item Value Threshold Converged? Maximum Force 0.007498 0.000002 NO RMS Force 0.001423 0.000001 NO Maximum Displacement 0.181394 0.000006 NO RMS Displacement 0.028387 0.000004 NO Predicted change in Energy=-3.545128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926220 6.673689 2 9 0 -2.014847 10.809355 2.836345 3 9 0 2.403574 9.481253 -0.007293 4 8 0 1.073314 8.394740 4.462050 5 7 0 1.118723 11.163824 5.087802 6 7 0 2.143222 10.900653 5.930151 7 7 0 2.713917 12.533183 4.472636 8 7 0 -0.509840 7.358287 6.485079 9 7 0 3.787407 4.284639 11.983373 10 6 0 3.070925 11.746318 5.522165 11 6 0 1.479649 12.132282 4.227396 12 6 0 -0.105607 10.394862 5.142198 13 6 0 -0.065305 9.168648 4.189079 14 6 0 -1.364283 8.316390 4.369068 15 6 0 -1.369620 7.100454 3.431415 16 6 0 -1.497275 7.857339 5.797626 17 6 0 -2.208359 7.236616 8.038625 18 6 0 -0.889752 7.008708 7.764420 19 6 0 2.997214 4.747625 11.271977 20 6 0 0.110851 6.432134 8.681616 21 6 0 -0.107470 6.402896 10.064229 22 6 0 0.833240 5.848466 10.917194 23 6 0 2.017886 5.319992 10.391895 24 6 0 2.251846 5.352234 9.013037 25 6 0 1.301850 5.905469 8.168703 26 6 0 0.057825 9.654020 2.747341 27 6 0 1.183265 9.331024 1.991469 28 6 0 1.306146 9.807534 0.696404 29 6 0 0.343041 10.607147 0.103590 30 6 0 -0.785389 10.935816 0.846433 31 6 0 -0.906457 10.458284 2.140028 32 1 0 4.037449 11.801926 6.002469 33 1 0 0.820451 12.508980 3.458586 34 1 0 0.916315 7.957452 5.317651 35 1 0 -2.220444 8.952052 4.132481 36 1 0 -2.756603 7.023034 8.943967 37 1 0 -1.010512 6.831405 10.484949 38 1 0 0.658968 5.831192 11.986849 39 1 0 3.171053 4.943605 8.609174 40 1 0 1.477141 5.927197 7.099625 41 1 0 1.959033 8.713508 2.423652 42 1 0 0.474338 10.962681 -0.911102 43 1 0 -1.570790 11.558094 0.434462 44 1 0 -0.944907 11.045784 4.894973 45 1 0 -0.214899 10.059255 6.173890 46 1 0 -0.487706 6.482568 3.612505 47 1 0 -2.263831 6.495544 3.598432 48 1 0 -1.362011 7.422321 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898235 0.000000 3 F 8.727367 5.419646 0.000000 4 O 4.651713 4.243821 4.788019 0.000000 5 N 5.467721 3.874786 5.517416 2.839269 0.000000 6 N 5.980938 5.183581 6.110296 3.095097 1.352187 7 N 7.656850 5.292469 5.429580 4.451786 2.190483 8 N 2.553376 5.242917 7.426025 2.770064 4.368834 9 N 9.349628 12.645402 13.141379 8.990524 10.099206 10 C 7.258058 5.827229 6.012551 4.043188 2.083042 11 C 6.608467 3.987061 5.080766 3.766880 1.344796 12 C 4.095301 3.022244 5.800683 2.419285 1.446805 13 C 4.035225 2.884878 4.878793 1.403531 2.488042 14 C 2.848384 2.997891 5.891196 2.440628 3.845748 15 C 3.718424 3.811348 5.632930 2.950476 5.044446 16 C 1.733992 4.213249 7.179889 2.946267 4.275528 17 C 1.718385 6.313923 9.541756 4.990241 5.932941 18 C 2.539957 6.324293 8.795396 4.084159 5.335095 19 C 8.192654 11.533656 12.246696 7.961027 9.107160 20 C 3.986522 7.605646 9.489512 4.752146 6.026624 21 C 4.705036 8.677401 10.826688 6.061857 6.995342 22 C 6.079277 9.900613 11.619273 6.943344 7.894070 23 C 6.761465 10.172628 11.207495 6.746061 7.943063 24 C 6.292607 9.280968 9.921601 5.599756 7.103943 25 C 4.975590 7.967598 8.991492 4.470791 6.097195 26 C 5.263415 2.374592 3.622208 2.357378 2.980398 27 C 6.428866 3.623147 2.346651 2.644331 3.598694 28 C 7.598829 4.075780 1.343873 4.028684 4.599894 29 C 7.840710 3.615034 2.350687 4.942086 5.074834 30 C 6.919838 2.342500 3.607504 4.794218 4.654765 31 C 5.596010 1.355225 4.064711 3.683679 3.645341 32 H 8.055195 6.902160 6.646225 4.771572 3.124540 33 H 6.773043 3.363751 4.866797 4.242387 2.133719 34 H 4.137089 4.783506 5.734887 0.973613 3.220965 35 H 2.847020 2.274163 6.228910 3.356792 4.117597 36 H 2.454661 7.224228 10.620513 6.052885 6.858155 37 H 4.432945 8.679511 11.347458 6.562138 7.241042 38 H 6.778576 10.754679 12.658042 7.960280 8.731849 39 H 7.115232 9.727596 9.768458 5.788737 7.436615 40 H 4.914429 7.362405 7.999867 3.634370 5.621223 41 H 6.572393 4.511609 2.587768 2.245257 3.715894 42 H 8.874983 4.501433 2.594889 5.985303 6.036765 43 H 7.357893 2.554768 4.505994 5.763641 5.389110 44 H 4.133583 2.332085 6.139404 3.359861 2.075978 45 H 3.537298 3.865445 6.737766 2.713023 2.044066 46 H 4.210340 4.653566 5.518564 2.610539 5.164424 47 H 3.469065 4.387681 6.610626 3.935647 5.954220 48 H 4.613153 3.478436 4.914734 3.343578 5.238671 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460386 6.420442 0.000000 9 N 9.116824 11.207231 7.625279 0.000000 10 C 1.319937 1.359456 5.744902 9.896323 0.000000 11 C 2.203772 1.320712 5.643246 11.272374 2.087475 12 C 2.435966 3.601450 3.344775 9.964540 3.472919 13 C 3.302842 4.373165 2.957471 9.972359 4.272872 14 C 4.627958 5.867179 2.474982 10.038554 5.724082 15 C 5.746760 6.875605 3.182854 10.375920 6.758234 16 C 4.746846 6.430649 1.302564 8.885691 6.005705 17 C 6.066885 8.062177 2.305054 7.760439 7.385176 18 C 5.264097 7.371709 1.379584 6.862648 6.569598 19 C 8.192934 10.340513 6.483007 1.159674 9.058006 20 C 5.627500 7.855843 2.463290 5.387986 6.854540 21 C 6.510457 8.763935 3.726258 4.831168 7.699656 22 C 7.218812 9.473896 4.871044 3.508474 8.300496 23 C 7.146093 9.356933 5.080084 2.595374 8.131471 24 C 6.348302 8.508512 4.247556 3.510071 7.330852 25 C 5.538131 7.718901 2.868361 4.832886 6.652015 26 C 4.004155 4.280309 4.423044 11.315667 4.599580 27 C 4.347237 4.330463 5.191418 11.492854 4.675759 28 C 5.411813 4.865276 6.542582 12.808384 5.491930 29 C 6.105375 5.330968 7.211511 13.891256 6.172520 30 C 5.867042 5.286404 6.683484 13.754274 6.114780 31 C 4.884799 4.780520 5.352266 12.531468 5.377494 32 H 2.098956 2.151015 6.376259 9.609544 1.080719 33 H 3.231883 2.148044 6.120373 12.211249 3.147164 34 H 3.246982 4.988259 1.937990 8.134161 4.363448 35 H 5.105903 6.106400 3.316771 10.932315 6.143104 36 H 6.937384 8.959973 3.347606 7.717568 8.244890 37 H 6.873937 9.084577 4.065371 5.634830 8.089729 38 H 8.036544 10.276327 5.828174 3.489838 9.088366 39 H 6.612112 8.655727 4.887887 3.492756 7.471048 40 H 5.152339 7.215936 2.524635 5.646797 6.236240 41 H 4.136794 4.399784 4.942383 10.693273 4.476050 42 H 7.042142 6.038776 8.286359 14.894299 6.981638 43 H 6.665487 5.967944 7.441368 14.662564 6.889533 44 H 3.260245 3.972117 4.039226 10.879030 4.124442 45 H 2.515570 4.194347 2.734786 9.116728 3.750675 46 H 5.640279 6.899287 3.003174 9.652923 6.634585 47 H 6.653121 7.873709 3.486192 10.574158 7.728583 48 H 6.077395 6.861577 4.185590 11.333107 6.940678 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342376 1.553596 0.000000 14 C 4.761203 2.549911 1.563997 0.000000 15 C 5.837055 3.921432 2.559828 1.535487 0.000000 16 C 5.440849 2.967381 2.521407 1.506384 2.487595 17 C 7.217645 4.773402 4.810866 3.917144 4.684913 18 C 6.661502 4.353960 4.257712 3.669281 4.360461 19 C 10.318056 8.893423 8.893363 8.911167 9.277902 20 C 7.362429 5.317664 5.263310 4.931989 5.495732 21 C 8.331472 6.337365 6.493732 6.138070 6.787772 22 C 9.200955 7.409570 7.556357 7.334692 7.902972 23 C 9.203153 7.604133 7.591229 7.529403 7.943143 24 C 8.334728 6.780050 6.573034 6.590073 6.879375 25 C 7.371479 5.594222 5.324928 5.230491 5.568361 26 C 3.217752 2.512150 1.526223 2.538040 3.004372 27 C 3.596423 3.566516 2.532742 3.629389 3.683219 28 C 4.231130 4.701392 3.806289 4.779453 4.687034 29 C 4.541331 5.062995 4.350545 5.133890 5.128793 30 C 4.241797 4.382731 3.848985 4.427807 4.661916 31 C 3.585091 3.107798 2.563066 3.125049 3.627288 32 H 3.130872 4.459238 5.201454 6.632923 7.612525 33 H 1.080515 2.856857 3.532138 4.814546 5.835178 34 H 4.351459 2.648787 1.924642 2.495951 3.085098 35 H 4.879914 2.752047 2.166736 1.092269 2.154951 36 H 8.142252 5.731531 5.869898 4.953889 5.684888 37 H 8.570715 6.485527 6.781895 6.303517 7.067792 38 H 10.029275 8.262016 8.512838 8.264402 8.883786 39 H 8.587077 7.243799 6.918254 7.065653 7.216571 40 H 6.837600 5.128025 4.621409 4.608457 4.789191 41 H 3.895038 3.805284 2.724303 3.871276 3.833726 42 H 5.364958 6.107470 5.433379 6.185756 6.097083 43 H 4.901145 5.065832 4.698201 5.102197 5.375198 44 H 2.739454 1.090524 2.189891 2.811057 4.229422 45 H 3.310252 1.090396 2.180604 2.759718 4.196314 46 H 6.013971 4.218057 2.779548 2.168797 1.091947 47 H 6.795738 4.716548 3.511106 2.172221 1.092440 48 H 5.800294 4.242883 2.824222 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735585 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474753 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411853 3.775560 2.453672 2.420810 23 C 6.316786 5.203121 4.267288 1.435700 2.792614 24 C 5.538080 4.939009 3.764650 2.454371 2.420719 25 C 4.155347 3.756387 2.486705 3.720910 1.399620 26 C 3.866606 6.243165 5.750362 10.265581 6.752702 27 C 4.883019 7.242772 6.558774 10.508368 7.369648 28 C 6.138803 8.536368 7.912790 11.845048 8.751325 29 C 6.585610 8.990823 8.553178 12.888425 9.542913 30 C 5.873510 8.211975 7.955602 12.700148 9.081657 31 C 4.526809 6.845986 6.598002 11.456123 7.748366 32 H 6.799625 7.999881 7.096247 8.866395 7.171517 33 H 5.699187 7.612376 7.191522 11.226131 8.044354 34 H 2.462888 4.205578 3.185698 7.077227 3.780428 35 H 2.119924 4.266242 4.328776 9.791505 5.699084 36 H 3.490190 1.079737 2.208318 6.610865 2.939436 37 H 4.822911 2.753822 2.728974 4.585131 2.160759 38 H 6.860112 5.077919 4.649085 2.674426 3.403840 39 H 6.179639 5.875500 4.633400 2.675658 3.403792 40 H 3.777274 4.022339 2.685852 4.594620 2.150443 41 H 4.905384 7.146767 6.288539 9.751866 6.912493 42 H 7.650976 10.058728 9.631163 13.907524 10.615000 43 H 6.516481 8.769547 8.653844 13.590471 9.854894 44 H 3.359475 5.097903 4.953256 9.791491 6.061275 45 H 2.575752 3.926628 3.505859 8.032532 4.421630 46 H 2.772000 4.808303 4.204386 8.591985 5.104577 47 H 2.697879 4.501952 4.416659 9.466631 5.610873 48 H 3.440266 5.717012 5.413288 10.251243 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413843 2.788736 2.407918 1.386168 0.000000 26 C 8.008370 9.045994 9.003602 7.910628 6.707489 27 C 8.683858 9.587455 9.346236 8.140949 7.064468 28 C 10.067077 10.970981 10.707341 9.482112 8.429792 29 C 10.820953 11.824524 11.687956 10.518360 9.384622 30 C 10.294402 11.398303 11.424170 10.348652 9.125601 31 C 8.937422 10.065565 10.151213 9.126054 7.870811 32 H 7.926397 8.358538 8.084624 7.338284 6.851589 33 H 9.043220 9.999672 10.059133 9.171686 8.125473 34 H 5.098509 5.984113 5.823882 4.714519 3.533804 35 H 6.793268 8.061610 8.386630 7.535243 6.162736 36 H 2.942357 4.261480 5.271868 5.280237 4.280307 37 H 1.084486 2.133642 3.385885 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395020 3.872291 3.391186 2.142871 1.083571 41 H 8.245471 9.034164 8.660964 7.402965 6.428264 42 H 11.899077 12.891570 12.727144 11.537988 10.426074 43 H 11.020427 12.176489 12.285885 11.256873 10.001136 44 H 6.998494 8.151139 8.472247 7.719727 6.495234 45 H 5.339967 6.428707 6.725883 6.025083 4.851159 46 H 6.463411 7.450199 7.320499 6.160239 4.928945 47 H 6.816525 7.973383 8.115797 7.142580 5.826632 48 H 7.844927 8.947019 8.939313 7.825656 6.543508 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405871 1.385408 0.000000 29 C 2.824751 2.428693 1.385055 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379017 2.720871 2.393843 1.384226 32 H 5.571963 5.508162 6.292213 7.062076 7.112989 33 H 3.039451 3.519015 3.894015 3.885985 3.446289 34 H 3.197161 3.608524 4.993065 5.876730 5.635444 35 H 2.757151 4.038909 4.997531 5.053985 4.097904 36 H 7.296661 8.317848 9.606335 10.030250 9.206823 37 H 8.305364 9.121401 10.489989 11.129283 10.478447 38 H 10.017181 10.603365 11.987673 12.810987 12.339053 39 H 8.138875 8.185033 9.473522 10.602750 10.574506 40 H 5.903054 6.145377 7.489159 8.493092 8.325126 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162528 1.083423 44 H 2.748600 3.987462 4.922244 4.980819 4.053173 45 H 3.461189 4.469656 5.690324 6.120459 5.429145 46 H 3.332300 3.678804 4.772521 5.478574 5.250828 47 H 4.011286 4.743917 5.668844 5.992911 5.429117 48 H 2.669417 3.206016 3.958363 4.274024 3.879757 31 32 33 34 35 31 C 0.000000 32 H 6.416076 0.000000 33 H 2.987668 4.161771 0.000000 34 H 4.435531 4.999043 4.917491 0.000000 35 H 2.822263 7.125999 4.727887 3.497586 0.000000 36 H 7.843313 8.811887 8.542852 5.245343 5.211427 37 H 9.099603 8.383353 9.217215 5.628642 6.805507 38 H 10.991834 9.103658 10.832830 7.004671 8.928711 39 H 9.428023 7.387971 9.449274 5.000125 8.073206 40 H 7.128105 6.501643 7.550382 2.758966 5.623684 41 H 3.366856 5.163920 4.095493 3.167666 4.521619 42 H 3.386798 7.822887 4.648118 6.929942 6.061535 43 H 2.135387 7.906611 3.970837 6.557122 4.570432 44 H 2.817154 5.159667 2.705668 3.630508 2.567509 45 H 4.112118 4.598776 3.800786 2.535816 3.068462 46 H 4.260265 7.381363 6.168680 2.655952 3.061227 47 H 4.435393 8.581562 6.759717 3.899515 2.514264 48 H 3.079922 7.835941 5.637742 3.749933 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727129 2.458311 0.000000 39 H 6.290724 4.956592 4.301984 0.000000 40 H 4.746266 4.297258 4.956166 2.472959 0.000000 41 H 8.222495 8.794601 10.072371 7.344511 5.464473 42 H 11.094240 12.212378 13.882485 11.581761 9.514907 43 H 9.715173 11.120602 13.085369 11.535270 9.242364 44 H 5.988247 7.000937 8.947574 8.244574 6.076737 45 H 4.832414 5.444010 7.240902 6.600390 4.560031 46 H 5.819320 6.901123 8.477547 6.381350 4.040924 47 H 5.394053 7.007690 8.907842 7.553410 5.155215 48 H 6.714873 8.126431 9.937834 8.087025 5.700774 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469877 5.977597 4.533249 0.000000 45 H 4.538865 7.175537 6.084899 1.772506 0.000000 46 H 3.518096 6.438941 6.085556 4.762006 4.407699 47 H 4.912439 6.912943 6.010028 4.911747 4.850891 48 H 3.563397 5.175725 4.578557 4.426070 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729802 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5422715957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4998179887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.010196 -0.011067 0.015677 Rot= 1.000000 0.000455 -0.000323 0.000008 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2899 1496. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 1 cycles NFock= 1 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 0.000000058 0.000001334 0.000000786 2 9 0.000000055 0.000001604 0.000001141 3 9 -0.000001893 0.000000313 0.000000101 4 8 -0.000001117 0.000000188 -0.000000221 5 7 0.000000840 -0.000000242 -0.000000045 6 7 0.000001318 -0.000001371 -0.000000348 7 7 0.000000032 -0.000001933 0.000000018 8 7 0.000000446 -0.000000362 0.000000900 9 7 0.000000071 -0.000003102 -0.000001287 10 6 0.000002297 -0.000000418 0.000000358 11 6 0.000002328 0.000000668 0.000000260 12 6 0.000000878 0.000001583 0.000000225 13 6 0.000000888 -0.000000309 0.000000397 14 6 -0.000000420 0.000000663 0.000000354 15 6 -0.000000817 0.000001094 -0.000000018 16 6 -0.000001321 0.000001241 -0.000000185 17 6 0.000000626 0.000000744 0.000000537 18 6 -0.000000161 -0.000000132 0.000000038 19 6 -0.000000091 -0.000002122 -0.000002128 20 6 0.000000204 -0.000000508 -0.000000206 21 6 0.000000689 -0.000001034 -0.000000722 22 6 -0.000000204 -0.000000780 -0.000001053 23 6 -0.000000456 -0.000001893 -0.000001062 24 6 -0.000000703 -0.000001611 -0.000001294 25 6 -0.000001028 -0.000000507 -0.000000060 26 6 -0.000000781 0.000001256 0.000000818 27 6 -0.000000918 0.000000023 0.000000374 28 6 0.000000668 0.000000032 -0.000001560 29 6 -0.000000910 0.000001386 0.000001033 30 6 -0.000000250 0.000001314 0.000000933 31 6 0.000000864 0.000000726 0.000000517 32 1 0.000001688 -0.000001960 -0.000000373 33 1 0.000001514 -0.000000353 0.000001023 34 1 0.000000092 0.000000053 -0.000000706 35 1 -0.000000354 0.000001341 0.000000771 36 1 0.000000096 0.000000850 0.000000356 37 1 0.000000674 -0.000000342 0.000000143 38 1 0.000000504 -0.000001499 -0.000000501 39 1 -0.000000739 -0.000002006 -0.000001393 40 1 -0.000000716 -0.000000936 -0.000000845 41 1 -0.000000565 -0.000000284 -0.000000448 42 1 -0.000000518 0.000001117 0.000000382 43 1 0.000000143 0.000001849 0.000001045 44 1 0.000000870 0.000000615 0.000000751 45 1 0.000001028 -0.000000278 0.000000796 46 1 -0.000001843 0.000000999 -0.000000139 47 1 -0.000001716 0.000001470 0.000000408 48 1 -0.000001353 0.000001517 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000001001 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 0.000001195 RMS 0.000000243 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 Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00049 0.00153 0.00211 0.00278 Eigenvalues --- 0.00474 0.00503 0.00651 0.00686 0.00812 Eigenvalues --- 0.01230 0.01316 0.01498 0.01516 0.01714 Eigenvalues --- 0.01818 0.01879 0.01953 0.02042 0.02081 Eigenvalues --- 0.02138 0.02155 0.02190 0.02243 0.02265 Eigenvalues --- 0.02392 0.02471 0.02513 0.02598 0.02665 Eigenvalues --- 0.02725 0.03031 0.03502 0.03644 0.04371 Eigenvalues --- 0.04599 0.04664 0.04727 0.05000 0.05342 Eigenvalues --- 0.05466 0.05686 0.05753 0.06322 0.06644 Eigenvalues --- 0.07025 0.07379 0.07756 0.08286 0.09452 Eigenvalues --- 0.10767 0.11279 0.12292 0.12753 0.13850 Eigenvalues --- 0.14092 0.14207 0.14441 0.14819 0.14988 Eigenvalues --- 0.15104 0.15429 0.15618 0.15870 0.15996 Eigenvalues --- 0.16022 0.16365 0.18391 0.18932 0.19319 Eigenvalues --- 0.19765 0.20620 0.20795 0.21219 0.21238 Eigenvalues --- 0.21466 0.22289 0.22560 0.22926 0.23128 Eigenvalues --- 0.23559 0.24324 0.24518 0.25171 0.25729 Eigenvalues --- 0.26006 0.26806 0.27568 0.28372 0.29100 Eigenvalues --- 0.29972 0.30839 0.31961 0.32456 0.33508 Eigenvalues --- 0.33887 0.33966 0.34329 0.34420 0.34653 Eigenvalues --- 0.34829 0.35136 0.35293 0.35503 0.35560 Eigenvalues --- 0.35658 0.35806 0.35949 0.36324 0.36442 Eigenvalues --- 0.36729 0.37424 0.37555 0.39080 0.39818 Eigenvalues --- 0.40267 0.40845 0.41990 0.42518 0.43125 Eigenvalues --- 0.44142 0.44583 0.45665 0.45912 0.47559 Eigenvalues --- 0.47808 0.48537 0.49447 0.49789 0.51035 Eigenvalues --- 0.51344 0.51915 0.53756 0.54287 0.59487 Eigenvalues --- 0.60867 0.63944 1.21071 RFO step: Lambda=-1.75147683D-07 EMin= 5.15854581D-09 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.03440941 RMS(Int)= 0.00022979 Iteration 2 RMS(Cart)= 0.00054295 RMS(Int)= 0.00002634 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 -0.00559 -0.00558 3.27119 R2 3.24728 0.00000 0.00000 -0.00347 -0.00348 3.24380 R3 2.56100 0.00000 0.00000 0.00492 0.00492 2.56593 R4 2.53955 0.00000 0.00000 -0.00611 -0.00611 2.53344 R5 2.65229 0.00000 0.00000 0.00337 0.00337 2.65566 R6 1.83986 0.00000 0.00000 0.00926 0.00926 1.84912 R7 2.55526 0.00000 0.00000 -0.00217 -0.00217 2.55309 R8 2.54130 0.00000 0.00000 0.00047 0.00047 2.54176 R9 2.73407 0.00000 0.00000 -0.00465 -0.00465 2.72941 R10 2.49432 0.00000 0.00000 -0.00325 -0.00325 2.49107 R11 2.56900 0.00000 0.00000 0.00591 0.00591 2.57491 R12 2.49578 0.00000 0.00000 -0.00255 -0.00255 2.49324 R13 2.46149 0.00000 0.00000 0.00087 0.00088 2.46237 R14 2.60704 0.00000 0.00000 -0.00514 -0.00514 2.60190 R15 2.19147 0.00000 0.00000 0.00235 0.00235 2.19381 R16 2.04226 0.00000 0.00000 -0.00067 -0.00067 2.04159 R17 2.04188 0.00000 0.00000 0.00051 0.00051 2.04239 R18 2.93587 0.00000 0.00000 -0.00118 -0.00118 2.93469 R19 2.06079 0.00000 0.00000 0.00588 0.00588 2.06667 R20 2.06055 0.00000 0.00000 -0.00239 -0.00239 2.05816 R21 2.95553 0.00000 0.00000 0.00260 0.00260 2.95812 R22 2.88414 0.00000 0.00000 -0.00151 -0.00151 2.88263 R23 2.90165 0.00000 0.00000 -0.00092 -0.00092 2.90073 R24 2.84665 0.00000 0.00000 -0.00685 -0.00685 2.83980 R25 2.06409 0.00000 0.00000 -0.00564 -0.00564 2.05845 R26 2.06348 0.00000 0.00000 0.00122 0.00122 2.06470 R27 2.06441 0.00000 0.00000 0.00034 0.00034 2.06476 R28 2.06412 0.00000 0.00000 -0.00213 -0.00213 2.06199 R29 2.58130 0.00000 0.00000 -0.00591 -0.00593 2.57537 R30 2.04041 0.00000 0.00000 -0.00251 -0.00251 2.03790 R31 2.78688 0.00000 0.00000 -0.00362 -0.00362 2.78325 R32 2.71308 0.00000 0.00000 -0.00379 -0.00379 2.70929 R33 2.64571 0.00000 0.00000 -0.00512 -0.00512 2.64059 R34 2.64490 0.00000 0.00000 0.00546 0.00546 2.65035 R35 2.61840 0.00000 0.00000 -0.00214 -0.00214 2.61626 R36 2.04938 0.00000 0.00000 0.00044 0.00044 2.04982 R37 2.64468 0.00000 0.00000 0.00142 0.00142 2.64610 R38 2.04827 0.00000 0.00000 -0.00176 -0.00176 2.04651 R39 2.64361 0.00000 0.00000 0.00563 0.00563 2.64924 R40 2.61948 0.00000 0.00000 0.00000 -0.00001 2.61947 R41 2.04843 0.00000 0.00000 -0.00063 -0.00063 2.04781 R42 2.04765 0.00000 0.00000 0.00311 0.00311 2.05076 R43 2.63363 0.00000 0.00000 -0.00257 -0.00256 2.63107 R44 2.63582 0.00000 0.00000 -0.01012 -0.01012 2.62570 R45 2.61804 0.00000 0.00000 -0.00015 -0.00016 2.61788 R46 2.04399 0.00000 0.00000 0.00216 0.00216 2.04615 R47 2.61738 0.00000 0.00000 -0.00126 -0.00126 2.61611 R48 2.62746 0.00000 0.00000 -0.00650 -0.00650 2.62096 R49 2.04688 0.00000 0.00000 0.00029 0.00029 2.04717 R50 2.61581 0.00000 0.00000 -0.00087 -0.00087 2.61494 R51 2.04737 0.00000 0.00000 -0.00006 -0.00006 2.04732 A1 1.56298 0.00000 0.00000 0.00617 0.00619 1.56917 A2 1.86268 0.00000 0.00000 0.00185 0.00185 1.86453 A3 1.91281 0.00000 0.00000 0.00260 0.00260 1.91541 A4 2.11098 0.00000 0.00000 0.00138 0.00137 2.11235 A5 2.25742 0.00000 0.00000 -0.00370 -0.00371 2.25371 A6 1.78776 0.00000 0.00000 -0.00005 -0.00005 1.78772 A7 1.78552 0.00000 0.00000 0.00045 0.00045 1.78597 A8 1.95816 0.00000 0.00000 0.00396 0.00399 1.96214 A9 2.00964 0.00000 0.00000 -0.00116 -0.00116 2.00847 A10 2.12253 0.00000 0.00000 0.00244 0.00244 2.12498 A11 2.15099 0.00000 0.00000 -0.00127 -0.00127 2.14973 A12 1.92903 0.00000 0.00000 -0.00186 -0.00187 1.92716 A13 2.14428 0.00000 0.00000 0.00088 0.00088 2.14516 A14 2.20986 0.00000 0.00000 0.00100 0.00100 2.21085 A15 1.95463 0.00000 0.00000 0.00722 0.00722 1.96185 A16 1.90236 0.00000 0.00000 0.00099 0.00099 1.90334 A17 1.85873 0.00000 0.00000 0.00148 0.00150 1.86023 A18 1.93050 0.00000 0.00000 -0.00140 -0.00142 1.92907 A19 1.91786 0.00000 0.00000 -0.00903 -0.00904 1.90882 A20 1.89766 0.00000 0.00000 0.00076 0.00074 1.89840 A21 1.91445 0.00000 0.00000 -0.00979 -0.00979 1.90466 A22 1.92936 0.00000 0.00000 0.00479 0.00479 1.93416 A23 1.86882 0.00000 0.00000 0.00356 0.00357 1.87239 A24 1.91553 0.00000 0.00000 0.00309 0.00310 1.91863 A25 1.90776 0.00000 0.00000 0.00407 0.00408 1.91184 A26 1.92732 0.00000 0.00000 -0.00582 -0.00582 1.92149 A27 1.94349 0.00000 0.00000 -0.00041 -0.00042 1.94308 A28 1.92679 0.00000 0.00000 0.00162 0.00161 1.92840 A29 1.88490 0.00000 0.00000 -0.00515 -0.00515 1.87974 A30 1.91504 0.00000 0.00000 -0.00644 -0.00644 1.90859 A31 1.90272 0.00000 0.00000 0.00694 0.00695 1.90966 A32 1.88973 0.00000 0.00000 0.00373 0.00374 1.89347 A33 1.92199 0.00000 0.00000 0.01115 0.01116 1.93314 A34 1.92620 0.00000 0.00000 -0.00306 -0.00307 1.92314 A35 1.92853 0.00000 0.00000 -0.00519 -0.00520 1.92333 A36 1.89908 0.00000 0.00000 -0.00383 -0.00382 1.89525 A37 1.89609 0.00000 0.00000 -0.00049 -0.00048 1.89561 A38 1.89121 0.00000 0.00000 0.00130 0.00128 1.89250 A39 1.98459 0.00000 0.00000 -0.00786 -0.00793 1.97666 A40 2.14496 0.00000 0.00000 0.01443 0.01430 2.15926 A41 2.15356 0.00000 0.00000 -0.00690 -0.00702 2.14654 A42 1.92600 0.00000 0.00000 -0.00481 -0.00486 1.92114 A43 2.11043 0.00000 0.00000 -0.00236 -0.00238 2.10804 A44 2.24653 0.00000 0.00000 0.00684 0.00681 2.25334 A45 1.99293 0.00000 0.00000 0.00266 0.00264 1.99557 A46 2.08170 0.00000 0.00000 -0.00265 -0.00265 2.07905 A47 2.20850 0.00000 0.00000 0.00007 0.00007 2.20857 A48 2.11361 0.00000 0.00000 0.00383 0.00381 2.11742 A49 2.09042 0.00000 0.00000 -0.00544 -0.00546 2.08496 A50 2.07915 0.00000 0.00000 0.00158 0.00151 2.08066 A51 2.10646 0.00000 0.00000 -0.00120 -0.00122 2.10524 A52 2.09984 0.00000 0.00000 -0.00001 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00127 0.00128 2.07800 A54 2.08832 0.00000 0.00000 0.00362 0.00361 2.09193 A55 2.09986 0.00000 0.00000 -0.00204 -0.00204 2.09782 A56 2.09497 0.00000 0.00000 -0.00158 -0.00157 2.09340 A57 2.09192 0.00000 0.00000 -0.00191 -0.00194 2.08999 A58 2.09360 0.00000 0.00000 0.00420 0.00418 2.09777 A59 2.09766 0.00000 0.00000 -0.00224 -0.00230 2.09536 A60 2.08858 0.00000 0.00000 -0.00164 -0.00167 2.08691 A61 2.09481 0.00000 0.00000 0.00180 0.00181 2.09662 A62 2.09980 0.00000 0.00000 -0.00017 -0.00016 2.09964 A63 2.10615 0.00000 0.00000 -0.00016 -0.00020 2.10595 A64 2.08481 0.00000 0.00000 0.00015 0.00017 2.08498 A65 2.09220 0.00000 0.00000 -0.00002 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 -0.00446 -0.00447 2.09430 A67 2.13993 0.00000 0.00000 0.00519 0.00517 2.14510 A68 2.04403 0.00000 0.00000 -0.00108 -0.00111 2.04292 A69 2.09314 0.00000 0.00000 0.00102 0.00100 2.09414 A70 2.08839 0.00000 0.00000 -0.00044 -0.00043 2.08796 A71 2.10164 0.00000 0.00000 -0.00061 -0.00060 2.10104 A72 2.06964 0.00000 0.00000 0.00057 0.00058 2.07022 A73 2.07589 0.00000 0.00000 0.00220 0.00221 2.07809 A74 2.13766 0.00000 0.00000 -0.00276 -0.00279 2.13487 A75 2.06252 0.00000 0.00000 0.00119 0.00116 2.06368 A76 2.10152 0.00000 0.00000 -0.00446 -0.00444 2.09708 A77 2.11915 0.00000 0.00000 0.00327 0.00328 2.12243 A78 2.08142 0.00000 0.00000 -0.00122 -0.00124 2.08018 A79 2.11877 0.00000 0.00000 0.00247 0.00247 2.12124 A80 2.08299 0.00000 0.00000 -0.00126 -0.00126 2.08173 A81 2.08412 0.00000 0.00000 0.00167 0.00167 2.08579 A82 2.05141 0.00000 0.00000 -0.00451 -0.00450 2.04691 A83 2.14761 0.00000 0.00000 0.00283 0.00282 2.15043 A84 3.14093 0.00000 0.00000 0.00933 0.00933 3.15026 A85 3.14258 0.00000 0.00000 0.00315 0.00315 3.14573 D1 -0.00001 0.00000 0.00000 0.01032 0.01029 0.01028 D2 3.12810 0.00000 0.00000 -0.01616 -0.01629 3.11182 D3 0.00819 0.00000 0.00000 -0.01195 -0.01196 -0.00377 D4 -3.11231 0.00000 0.00000 0.00270 0.00262 -3.10969 D5 1.24831 0.00000 0.00000 0.02388 0.02388 1.27219 D6 -0.86633 0.00000 0.00000 0.02335 0.02336 -0.84297 D7 -2.96653 0.00000 0.00000 0.02546 0.02545 -2.94108 D8 0.00555 0.00000 0.00000 0.00097 0.00097 0.00652 D9 3.08551 0.00000 0.00000 0.00517 0.00518 3.09069 D10 -0.00683 0.00000 0.00000 -0.00246 -0.00246 -0.00929 D11 3.14111 0.00000 0.00000 -0.00582 -0.00582 3.13529 D12 -3.08007 0.00000 0.00000 -0.00738 -0.00737 -3.08745 D13 0.06787 0.00000 0.00000 -0.01074 -0.01074 0.05713 D14 -1.59132 0.00000 0.00000 -0.01481 -0.01480 -1.60612 D15 2.55001 0.00000 0.00000 -0.01855 -0.01855 2.53146 D16 0.50560 0.00000 0.00000 -0.02074 -0.02074 0.48487 D17 1.47518 0.00000 0.00000 -0.00939 -0.00939 1.46578 D18 -0.66667 0.00000 0.00000 -0.01313 -0.01314 -0.67982 D19 -2.71109 0.00000 0.00000 -0.01533 -0.01533 -2.72641 D20 -0.00269 0.00000 0.00000 0.00081 0.00081 -0.00187 D21 3.13201 0.00000 0.00000 0.00298 0.00298 3.13500 D22 -0.00122 0.00000 0.00000 -0.00222 -0.00222 -0.00344 D23 -3.13579 0.00000 0.00000 -0.00445 -0.00445 -3.14024 D24 0.00477 0.00000 0.00000 0.00270 0.00270 0.00747 D25 3.13972 0.00000 0.00000 0.00622 0.00622 -3.13725 D26 -0.00819 0.00000 0.00000 -0.00569 -0.00563 -0.01382 D27 -3.13623 0.00000 0.00000 0.02076 0.02053 -3.11570 D28 0.01491 0.00000 0.00000 -0.00384 -0.00389 0.01102 D29 -3.13695 0.00000 0.00000 0.00465 0.00460 -3.13236 D30 0.94367 0.00000 0.00000 0.00768 0.00767 0.95134 D31 3.06663 0.00000 0.00000 0.00931 0.00930 3.07593 D32 -1.10041 0.00000 0.00000 0.00665 0.00665 -1.09376 D33 3.06947 0.00000 0.00000 0.01296 0.01295 3.08242 D34 -1.09076 0.00000 0.00000 0.01459 0.01458 -1.07618 D35 1.02539 0.00000 0.00000 0.01193 0.01193 1.03732 D36 -1.11840 0.00000 0.00000 0.00720 0.00721 -1.11119 D37 1.00455 0.00000 0.00000 0.00883 0.00884 1.01339 D38 3.12070 0.00000 0.00000 0.00617 0.00619 3.12689 D39 -1.03818 0.00000 0.00000 0.01352 0.01353 -1.02465 D40 1.09354 0.00000 0.00000 0.00616 0.00617 1.09971 D41 -3.12668 0.00000 0.00000 0.00852 0.00852 -3.11816 D42 3.13100 0.00000 0.00000 0.02063 0.02063 -3.13155 D43 -1.02046 0.00000 0.00000 0.01327 0.01327 -1.00719 D44 1.04250 0.00000 0.00000 0.01563 0.01562 1.05813 D45 1.02666 0.00000 0.00000 0.01728 0.01728 1.04394 D46 -3.12480 0.00000 0.00000 0.00992 0.00992 -3.11488 D47 -1.06184 0.00000 0.00000 0.01228 0.01227 -1.04956 D48 -0.03074 0.00000 0.00000 0.01135 0.01134 -0.01940 D49 -3.13925 0.00000 0.00000 0.02429 0.02429 -3.11495 D50 2.04194 0.00000 0.00000 0.00393 0.00393 2.04587 D51 -1.06656 0.00000 0.00000 0.01687 0.01688 -1.04968 D52 -2.13226 0.00000 0.00000 0.00672 0.00671 -2.12555 D53 1.04242 0.00000 0.00000 0.01965 0.01966 1.06208 D54 1.00525 0.00000 0.00000 0.01347 0.01347 1.01872 D55 3.10225 0.00000 0.00000 0.01391 0.01391 3.11615 D56 -1.08953 0.00000 0.00000 0.01022 0.01023 -1.07930 D57 -1.13326 0.00000 0.00000 0.01615 0.01615 -1.11711 D58 0.96374 0.00000 0.00000 0.01659 0.01658 0.98032 D59 3.05515 0.00000 0.00000 0.01291 0.01291 3.06806 D60 3.08314 0.00000 0.00000 0.01128 0.01128 3.09442 D61 -1.10304 0.00000 0.00000 0.01172 0.01172 -1.09133 D62 0.98837 0.00000 0.00000 0.00803 0.00804 0.99641 D63 2.36831 0.00000 0.00000 -0.00500 -0.00497 2.36335 D64 -0.78806 0.00000 0.00000 -0.03403 -0.03406 -0.82212 D65 -1.76649 0.00000 0.00000 -0.00880 -0.00876 -1.77525 D66 1.36033 0.00000 0.00000 -0.03783 -0.03786 1.32247 D67 0.30832 0.00000 0.00000 -0.00191 -0.00188 0.30643 D68 -2.84806 0.00000 0.00000 -0.03094 -0.03097 -2.87903 D69 -0.01462 0.00000 0.00000 0.01155 0.01156 -0.00306 D70 3.13813 0.00000 0.00000 0.00235 0.00234 3.14047 D71 3.10378 0.00000 0.00000 -0.00472 -0.00475 3.09903 D72 -0.02666 0.00000 0.00000 -0.01392 -0.01397 -0.04062 D73 2.83219 0.00000 0.00000 -0.02475 -0.02474 2.80745 D74 -0.30761 0.00000 0.00000 -0.00796 -0.00796 -0.31557 D75 -0.32107 0.00000 0.00000 -0.01510 -0.01510 -0.33617 D76 2.82232 0.00000 0.00000 0.00169 0.00168 2.82400 D77 3.13161 0.00000 0.00000 0.01234 0.01239 -3.13919 D78 -0.02914 0.00000 0.00000 0.01580 0.01583 -0.01331 D79 -0.01177 0.00000 0.00000 -0.00435 -0.00436 -0.01612 D80 3.11067 0.00000 0.00000 -0.00089 -0.00091 3.10975 D81 -3.13524 0.00000 0.00000 0.00355 0.00360 -3.13164 D82 0.00039 0.00000 0.00000 -0.00251 -0.00247 -0.00208 D83 0.00811 0.00000 0.00000 0.02001 0.02002 0.02813 D84 -3.13945 0.00000 0.00000 0.01395 0.01396 -3.12549 D85 0.00728 0.00000 0.00000 -0.01166 -0.01166 -0.00439 D86 3.13905 0.00000 0.00000 -0.01196 -0.01197 3.12708 D87 -3.11541 0.00000 0.00000 -0.01506 -0.01505 -3.13046 D88 0.01636 0.00000 0.00000 -0.01536 -0.01535 0.00101 D89 3.13874 0.00000 0.00000 0.02825 0.02824 -3.11621 D90 0.00096 0.00000 0.00000 0.01237 0.01237 0.01334 D91 0.00693 0.00000 0.00000 0.02855 0.02854 0.03548 D92 -3.13084 0.00000 0.00000 0.01267 0.01268 -3.11816 D93 3.14086 0.00000 0.00000 -0.01283 -0.01285 3.12800 D94 0.00208 0.00000 0.00000 -0.00992 -0.00992 -0.00784 D95 -0.00456 0.00000 0.00000 0.00305 0.00307 -0.00149 D96 3.13985 0.00000 0.00000 0.00596 0.00600 -3.13734 D97 -0.00004 0.00000 0.00000 -0.01933 -0.01931 -0.01935 D98 -3.13564 0.00000 0.00000 -0.01325 -0.01322 3.13432 D99 3.13872 0.00000 0.00000 -0.02225 -0.02224 3.11649 D100 0.00312 0.00000 0.00000 -0.01617 -0.01615 -0.01303 D101 -3.10886 0.00000 0.00000 0.01756 0.01751 -3.09135 D102 0.02627 0.00000 0.00000 0.01331 0.01328 0.03955 D103 0.00142 0.00000 0.00000 0.00543 0.00543 0.00684 D104 3.13655 0.00000 0.00000 0.00119 0.00119 3.13774 D105 -0.02330 0.00000 0.00000 -0.02372 -0.02374 -0.04704 D106 3.10759 0.00000 0.00000 -0.02495 -0.02499 3.08259 D107 -3.13278 0.00000 0.00000 -0.01110 -0.01109 3.13932 D108 -0.00190 0.00000 0.00000 -0.01233 -0.01233 -0.01423 D109 3.13969 0.00000 0.00000 0.00721 0.00721 -3.13629 D110 -0.00001 0.00000 0.00000 0.00835 0.00834 0.00832 D111 0.00461 0.00000 0.00000 0.01149 0.01148 0.01608 D112 -3.13509 0.00000 0.00000 0.01263 0.01260 -3.12249 D113 -3.14070 0.00000 0.00000 -0.01423 -0.01424 3.12825 D114 0.00001 0.00000 0.00000 -0.01190 -0.01190 -0.01189 D115 -0.00101 0.00000 0.00000 -0.01538 -0.01537 -0.01638 D116 3.13971 0.00000 0.00000 -0.01304 -0.01303 3.12668 D117 0.00056 0.00000 0.00000 0.00843 0.00846 0.00902 D118 3.14121 0.00000 0.00000 0.00110 0.00111 -3.14087 D119 -3.14014 0.00000 0.00000 0.00608 0.00609 -3.13405 D120 0.00050 0.00000 0.00000 -0.00126 -0.00126 -0.00076 D121 3.13198 0.00000 0.00000 0.00421 0.00420 3.13618 D122 0.00091 0.00000 0.00000 0.00538 0.00539 0.00630 D123 -0.00868 0.00000 0.00000 0.01138 0.01138 0.00269 D124 -3.13975 0.00000 0.00000 0.01256 0.01256 -3.12719 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.173208 0.000006 NO RMS Displacement 0.034583 0.000004 NO Predicted change in Energy=-2.460294D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989696 7.949113 6.690104 2 9 0 -2.012781 10.803448 2.823464 3 9 0 2.405160 9.443095 0.003490 4 8 0 1.085935 8.414033 4.482080 5 7 0 1.106793 11.190071 5.077512 6 7 0 2.131362 10.957473 5.926904 7 7 0 2.674297 12.581294 4.448618 8 7 0 -0.520972 7.363321 6.495897 9 7 0 3.772146 4.208584 11.938697 10 6 0 3.043818 11.813602 5.511976 11 6 0 1.450908 12.152545 4.203229 12 6 0 -0.104517 10.405858 5.139666 13 6 0 -0.061069 9.173710 4.195401 14 6 0 -1.357121 8.315165 4.378525 15 6 0 -1.341129 7.078950 3.468722 16 6 0 -1.501175 7.878728 5.809278 17 6 0 -2.211909 7.256072 8.054388 18 6 0 -0.901357 7.011599 7.771575 19 6 0 2.985031 4.700353 11.241318 20 6 0 0.097285 6.424417 8.681065 21 6 0 -0.097955 6.413514 10.064654 22 6 0 0.851719 5.860211 10.906508 23 6 0 2.017721 5.300615 10.369842 24 6 0 2.230115 5.315135 8.984185 25 6 0 1.278748 5.884512 8.152224 26 6 0 0.056383 9.643380 2.748842 27 6 0 1.180391 9.309978 1.997874 28 6 0 1.314785 9.786244 0.703952 29 6 0 0.366279 10.604091 0.114043 30 6 0 -0.762747 10.935249 0.848399 31 6 0 -0.895573 10.449971 2.137456 32 1 0 4.008394 11.893584 5.991953 33 1 0 0.788800 12.501678 3.423602 34 1 0 0.922230 7.965001 5.335929 35 1 0 -2.209352 8.942970 4.121424 36 1 0 -2.764460 7.043279 8.955706 37 1 0 -0.991538 6.852819 10.494924 38 1 0 0.699563 5.867494 11.978705 39 1 0 3.130213 4.878875 8.567286 40 1 0 1.441268 5.904484 7.079433 41 1 0 1.950311 8.686356 2.434587 42 1 0 0.513641 10.967810 -0.895691 43 1 0 -1.538769 11.570796 0.438999 44 1 0 -0.957119 11.045936 4.895923 45 1 0 -0.203422 10.067788 6.170264 46 1 0 -0.467116 6.456898 3.675881 47 1 0 -2.240837 6.480360 3.630091 48 1 0 -1.312048 7.382550 2.421054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904334 0.000000 3 F 8.720508 5.414889 0.000000 4 O 4.658571 4.249983 4.780910 0.000000 5 N 5.466762 3.868069 5.521177 2.839254 0.000000 6 N 5.988149 5.179670 6.120061 3.106368 1.351040 7 N 7.652593 5.269779 5.447926 4.459830 2.188168 8 N 2.544694 5.248498 7.418831 2.782373 4.393796 9 N 9.341403 12.650894 13.104120 8.972328 10.145006 10 C 7.261236 5.815299 6.030805 4.055991 2.080772 11 C 6.600936 3.964967 5.088175 3.766622 1.345043 12 C 4.094351 3.027267 5.797043 2.411838 1.444343 13 C 4.037330 2.889194 4.871034 1.405315 2.491533 14 C 2.853540 3.006602 5.879449 2.447248 3.850266 15 C 3.721862 3.839188 5.624207 2.949573 5.047955 16 C 1.731040 4.210797 7.170348 2.956542 4.278081 17 C 1.716546 6.323456 9.535060 4.997802 5.945748 18 C 2.531733 6.332234 8.785692 4.091078 5.361928 19 C 8.183236 11.536298 12.211415 7.942624 9.145312 20 C 3.977194 7.611819 9.473068 4.750523 6.059386 21 C 4.701895 8.681757 10.801434 6.047214 7.009886 22 C 6.074376 9.898311 11.581280 6.917379 7.902510 23 C 6.754942 10.172214 11.170117 6.725127 7.970210 24 C 6.280691 9.277836 9.885524 5.584018 7.144146 25 C 4.961852 7.964030 8.962934 4.461570 6.134524 26 C 5.261433 2.373344 3.618540 2.361226 2.986356 27 C 6.423285 3.620552 2.344216 2.642522 3.608925 28 C 7.598527 4.074277 1.340640 4.026114 4.598046 29 C 7.845766 3.611181 2.348866 4.939029 5.052501 30 C 6.928335 2.341119 3.602226 4.793516 4.630930 31 C 5.600557 1.357832 4.057395 3.683569 3.633338 32 H 8.063469 6.890738 6.666104 4.788294 3.122566 33 H 6.758173 3.330616 4.864640 4.232908 2.134678 34 H 4.139711 4.794117 5.728766 0.978512 3.240667 35 H 2.862657 2.276998 6.204936 3.356897 4.118299 36 H 2.450351 7.232447 10.612553 6.059524 6.871891 37 H 4.435217 8.689172 11.327721 6.550386 7.250041 38 H 6.775918 10.748902 12.613476 7.926760 8.724800 39 H 7.099539 9.723294 9.731208 5.776272 7.490257 40 H 4.895459 7.351433 7.969933 3.629096 5.661890 41 H 6.561754 4.509923 2.586461 2.239092 3.737000 42 H 8.884266 4.499104 2.590584 5.980780 6.006695 43 H 7.368724 2.549350 4.502373 5.762008 5.353481 44 H 4.115916 2.338442 6.148977 3.357417 2.076892 45 H 3.538692 3.875055 6.724883 2.692084 2.042129 46 H 4.204242 4.691289 5.536587 2.625319 5.181186 47 H 3.475875 4.403605 6.596614 3.941115 5.956764 48 H 4.621719 3.515039 4.889590 3.325974 5.234957 6 7 8 9 10 6 N 0.000000 7 N 2.262057 0.000000 8 N 4.502949 6.452002 0.000000 9 N 9.185932 11.287553 7.616253 0.000000 10 C 1.318217 1.362582 5.786261 9.983462 0.000000 11 C 2.205055 1.319364 5.664035 11.328378 2.089273 12 C 2.433757 3.596092 3.357056 9.983064 3.468770 13 C 3.314614 4.376983 2.963325 9.965172 4.282840 14 C 4.642067 5.870017 2.467472 10.016467 5.735158 15 C 5.757064 6.881834 3.149176 10.301702 6.769016 16 C 4.763174 6.434290 1.303030 8.879620 6.019018 17 C 6.090202 8.076793 2.302100 7.757832 7.406591 18 C 5.307553 7.406001 1.376865 6.860280 6.612822 19 C 8.253684 10.408966 6.473213 1.160916 9.133845 20 C 5.680798 7.903274 2.457386 5.387642 6.911475 21 C 6.537460 8.790151 3.717136 4.832333 7.730366 22 C 7.239891 9.497320 4.857686 3.510297 8.327612 23 C 7.193932 9.407459 5.070224 2.594581 8.189672 24 C 6.418154 8.577047 4.237349 3.511618 7.412720 25 C 5.604814 7.778891 2.858196 4.833545 6.726105 26 C 4.016522 4.286496 4.424073 11.304749 4.611891 27 C 4.365302 4.351943 5.188093 11.470021 4.699937 28 C 5.414591 4.866529 6.541191 12.781566 5.496984 29 C 6.085207 5.293847 7.212341 13.868125 6.145715 30 C 5.845303 5.242548 6.686655 13.740743 6.083617 31 C 4.876454 4.756887 5.353852 12.522254 5.363364 32 H 2.098520 2.152822 6.425916 9.720021 1.080362 33 H 3.233196 2.147579 6.128393 12.254902 3.149581 34 H 3.281180 5.016695 1.946888 8.113522 4.398165 35 H 5.114662 6.098728 3.314218 10.922568 6.145726 36 H 6.961583 8.975720 3.344597 7.724051 8.267488 37 H 6.889665 9.100087 4.058850 5.636413 8.106986 38 H 8.036307 10.279927 5.812778 3.492041 9.092321 39 H 6.702140 8.746345 4.877938 3.496825 7.578444 40 H 5.228504 7.281576 2.513783 5.649914 6.320028 41 H 4.169776 4.444212 4.934764 10.662909 4.521698 42 H 7.011770 5.986100 8.288446 14.866961 6.940847 43 H 6.630469 5.903226 7.444781 14.650975 6.840626 44 H 3.257216 3.967945 4.038786 10.895688 4.120234 45 H 2.510374 4.190829 2.742447 9.132921 3.745100 46 H 5.663423 6.926314 2.962599 9.555124 6.662745 47 H 6.666034 7.877177 3.456935 10.504755 7.740319 48 H 6.076851 6.857762 4.150966 11.247606 6.939855 11 12 13 14 15 11 C 0.000000 12 C 2.519360 0.000000 13 C 3.340598 1.552970 0.000000 14 C 4.758282 2.553302 1.565370 0.000000 15 C 5.837495 3.922956 2.560202 1.535000 0.000000 16 C 5.436883 2.964021 2.521008 1.502759 2.478601 17 C 7.226555 4.780989 4.816142 3.919734 4.670970 18 C 6.685474 4.368397 4.262608 3.663304 4.325792 19 C 10.364526 8.906641 8.884514 8.889268 9.207966 20 C 7.395591 5.332364 5.263541 4.919561 5.446647 21 C 8.348158 6.339902 6.485998 6.126487 6.744968 22 C 9.213383 7.404982 7.539987 7.315760 7.849494 23 C 9.235656 7.610660 7.579310 7.508192 7.878439 24 C 8.379432 6.793107 6.562817 6.563578 6.803320 25 C 7.410293 5.606380 5.316989 5.205447 5.497783 26 C 3.218051 2.514617 1.525424 2.533380 3.007918 27 C 3.607902 3.566903 2.527631 3.618856 3.674091 28 C 4.226447 4.698287 3.802419 4.775525 4.693323 29 C 4.505061 5.051518 4.345814 5.137615 5.157105 30 C 4.199639 4.373614 3.846791 4.436204 4.698049 31 C 3.559796 3.104993 2.561323 3.129346 3.651653 32 H 3.131665 4.455980 5.214004 6.648081 7.626585 33 H 1.080787 2.852253 3.520415 4.800390 5.826200 34 H 4.370130 2.655281 1.930973 2.496934 3.065019 35 H 4.868836 2.758113 2.161905 1.089283 2.157406 36 H 8.152299 5.739722 5.874314 4.954684 5.668698 37 H 8.581262 6.487656 6.777631 6.299400 7.038526 38 H 10.026186 8.247166 8.490550 8.245228 8.834696 39 H 8.647042 7.263580 6.909650 7.034912 7.129417 40 H 6.878292 5.139506 4.611127 4.575726 4.707264 41 H 3.923260 3.807422 2.717283 3.854320 3.806149 42 H 5.317993 6.092901 5.428472 6.193031 6.132823 43 H 4.842110 5.050785 4.694697 5.113902 5.421713 44 H 2.739161 1.093636 2.190632 2.807991 4.233361 45 H 3.309418 1.089131 2.172493 2.759174 4.186390 46 H 6.033018 4.227107 2.795682 2.176918 1.092594 47 H 6.791992 4.717225 3.510711 2.169704 1.092622 48 H 5.793352 4.241388 2.814517 2.168754 1.091159 16 17 18 19 20 16 C 0.000000 17 C 2.435849 0.000000 18 C 2.227623 1.362826 0.000000 19 C 7.728853 6.610326 5.699560 0.000000 20 C 3.594058 2.533130 1.472834 4.226863 0.000000 21 C 4.714244 3.036424 2.502273 3.718100 1.397338 22 C 5.965926 4.412350 3.771840 2.451201 2.416629 23 C 6.310946 5.203355 4.266084 1.433692 2.793380 24 C 5.529428 4.935923 3.762251 2.458151 2.423088 25 C 4.146596 3.751723 2.483561 3.722384 1.402507 26 C 3.860862 6.244454 5.750772 10.253421 6.749420 27 C 4.875046 7.239308 6.553765 10.485544 7.359662 28 C 6.134542 8.536290 7.909566 11.819141 8.741769 29 C 6.584124 8.994741 8.552818 12.865778 9.536032 30 C 5.873493 8.219653 7.958933 12.685919 9.079533 31 C 4.523309 6.851555 6.600434 11.445414 7.746591 32 H 6.819662 8.028221 7.148880 8.963575 7.241539 33 H 5.683933 7.613462 7.204336 11.260585 8.065495 34 H 2.470708 4.208970 3.188544 7.055969 3.774105 35 H 2.117304 4.279467 4.331818 9.781324 5.696842 36 H 3.491973 1.078410 2.207787 6.615888 2.940749 37 H 4.823639 2.758284 2.729464 4.582937 2.158505 38 H 6.852017 5.079870 4.644552 2.670079 3.398136 39 H 6.168913 5.869616 4.629819 2.683914 3.405921 40 H 3.764160 4.015348 2.681912 4.599394 2.154494 41 H 4.894238 7.138063 6.278556 9.722005 6.896997 42 H 7.652355 10.065264 9.631995 13.881491 10.608018 43 H 6.517107 8.778617 8.657901 13.577845 9.853606 44 H 3.340871 5.090528 4.954630 9.801582 6.066095 45 H 2.570303 3.935695 3.520171 8.043083 4.434941 46 H 2.764465 4.780618 4.155836 8.499330 5.037011 47 H 2.692841 4.491879 4.385010 9.402601 5.566174 48 H 3.429581 5.706155 5.379066 10.171339 6.487833 21 22 23 24 25 21 C 0.000000 22 C 1.384465 0.000000 23 C 2.409932 1.400257 0.000000 24 C 2.791731 2.427428 1.401915 0.000000 25 C 2.415066 2.787297 2.409325 1.386164 0.000000 26 C 7.998559 9.027316 8.988108 7.895462 6.694759 27 C 8.665830 9.558905 9.320191 8.115986 7.044112 28 C 10.049571 10.941677 10.679158 9.454676 8.408422 29 C 10.806993 11.799040 11.663427 10.494111 9.365862 30 C 10.287244 11.381040 11.407803 10.331211 9.111723 31 C 8.931385 10.050631 10.137816 9.111211 7.858022 32 H 7.967444 8.397561 8.160633 7.442561 6.944544 33 H 9.052935 10.005344 10.080466 9.200210 8.147809 34 H 5.080229 5.955372 5.799942 4.694904 3.519525 35 H 6.795449 8.056731 8.377208 7.517746 6.145596 36 H 2.955777 4.275749 5.282605 5.285175 4.282039 37 H 1.084717 2.133605 3.388307 3.876319 3.402948 38 H 2.144240 1.082964 2.155768 3.408055 3.870104 39 H 3.875345 3.409767 2.159794 1.083653 2.147442 40 H 3.397037 3.872470 3.394664 2.144223 1.085215 41 H 8.220652 8.998191 8.627633 7.371611 6.402554 42 H 11.884646 12.864438 12.700063 11.511341 10.406252 43 H 11.014842 12.161166 12.271326 11.240907 9.988297 44 H 6.993802 8.141914 8.474797 7.727511 6.499453 45 H 5.341452 6.422541 6.730221 6.035559 4.860534 46 H 6.399577 7.374099 7.233292 6.062737 4.838730 47 H 6.782331 7.930620 8.059241 7.072022 5.761267 48 H 7.799851 8.888326 8.865949 7.739239 6.465497 26 27 28 29 30 26 C 0.000000 27 C 1.392302 0.000000 28 C 2.405320 1.385325 0.000000 29 C 2.821554 2.426175 1.384388 0.000000 30 C 2.439587 2.781831 2.378490 1.386955 0.000000 31 C 1.389460 2.372487 2.716827 2.389607 1.383765 32 H 5.585658 5.534011 6.297568 7.034033 7.080843 33 H 3.026813 3.517526 3.879013 3.838299 3.390084 34 H 3.203072 3.608077 4.992618 5.877242 5.639100 35 H 2.740092 4.016779 4.980940 5.045027 4.095672 36 H 7.296769 8.313315 9.604975 10.032742 9.213182 37 H 8.299828 9.107950 10.477940 11.121078 10.477310 38 H 9.993066 10.568769 11.952203 12.779540 12.316826 39 H 8.124237 8.160493 9.445108 10.577086 10.555379 40 H 5.886533 6.122719 7.465308 8.471043 8.306146 41 H 2.145138 1.082774 2.146799 3.401734 3.864479 42 H 3.904590 3.400836 2.144012 1.083315 2.161499 43 H 3.405117 3.864612 3.376033 2.160862 1.083393 44 H 2.757590 3.997647 4.931632 4.981263 4.053700 45 H 3.457419 4.460723 5.680210 6.106553 5.421032 46 H 3.359631 3.697303 4.805421 5.529959 5.304496 47 H 4.007307 4.730292 5.668651 6.013717 5.456060 48 H 2.662968 3.179042 3.953028 4.303185 3.923855 31 32 33 34 35 31 C 0.000000 32 H 6.402347 0.000000 33 H 2.949709 4.163171 0.000000 34 H 4.439562 5.038704 4.925062 0.000000 35 H 2.816592 7.131996 4.705344 3.498321 0.000000 36 H 7.847727 8.841994 8.545405 5.248242 5.223721 37 H 9.099229 8.407459 9.224033 5.613794 6.817133 38 H 10.972408 9.116103 10.826363 6.969619 8.925089 39 H 9.412054 7.523940 9.489300 4.984077 8.049442 40 H 7.109529 6.606214 7.570586 2.748624 5.595466 41 H 3.361202 5.213143 4.109007 3.161501 4.496005 42 H 3.384380 7.778817 4.591814 6.929423 6.056906 43 H 2.134177 7.855604 3.897688 6.560351 4.573336 44 H 2.822782 5.155202 2.708347 3.635618 2.567178 45 H 4.109583 4.593987 3.801641 2.526841 3.080052 46 H 4.300576 7.412957 6.179023 2.638260 3.068297 47 H 4.449213 8.598504 6.743708 3.888320 2.511343 48 H 3.108528 7.836316 5.623533 3.718568 2.476151 36 37 38 39 40 36 H 0.000000 37 H 2.355572 0.000000 38 H 4.745572 2.456073 0.000000 39 H 6.291477 4.959947 4.303859 0.000000 40 H 4.743986 4.299239 4.955235 2.473483 0.000000 41 H 8.213024 8.774130 10.029982 7.314306 5.438063 42 H 11.099456 12.204295 13.849111 11.552901 9.492122 43 H 9.722913 11.121169 13.065321 11.517389 9.224049 44 H 5.980768 6.995157 8.928979 8.259408 6.079021 45 H 4.844096 5.446084 7.224669 6.616922 4.567789 46 H 5.787762 6.850629 8.405083 6.273498 3.940972 47 H 5.380822 6.987518 8.872481 7.469192 5.078138 48 H 6.702708 8.097575 9.883859 7.986128 5.609449 41 42 43 44 45 41 H 0.000000 42 H 4.284835 0.000000 43 H 4.947328 2.521384 0.000000 44 H 4.480953 5.975954 4.525259 0.000000 45 H 4.527936 7.159046 6.073680 1.774480 0.000000 46 H 3.515003 6.496883 6.146365 4.773664 4.396591 47 H 4.884810 6.943130 6.048843 4.908640 4.844913 48 H 3.513272 5.214214 4.639111 4.435239 4.743009 46 47 48 46 H 0.000000 47 H 1.774467 0.000000 48 H 1.773508 1.771543 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2315627 0.0728520 0.0657137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1172122216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0747193405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.034293 0.009549 -0.011734 Rot= 1.000000 -0.000320 -0.000377 0.000697 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 8.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2922 919. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3663 3661. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99313032 A.U. after 12 cycles NFock= 12 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 -0.003124280 0.002270930 -0.000907970 2 9 0.001414715 -0.000300504 -0.000127253 3 9 0.002092404 -0.000170676 -0.001271934 4 8 -0.001636005 -0.002572668 0.002992917 5 7 -0.001021583 -0.000324328 -0.001224456 6 7 -0.000254977 -0.000614278 0.000485603 7 7 0.002076658 -0.000776420 0.001269218 8 7 0.001944907 0.000490161 -0.001799489 9 7 -0.002162690 0.001308975 -0.001400110 10 6 0.000275506 0.002351487 -0.002326133 11 6 0.000043036 -0.000304889 0.000621005 12 6 -0.004130879 0.000254968 -0.000972476 13 6 0.000568326 -0.000817954 0.000916976 14 6 0.002789830 0.000003775 0.000725534 15 6 -0.000849750 -0.000155047 -0.000523262 16 6 0.000657258 -0.002890398 0.002749200 17 6 -0.002467216 -0.000225215 -0.001413664 18 6 0.002422048 0.000240740 0.001079362 19 6 0.003692978 -0.001374048 0.001476360 20 6 0.003670904 0.000196300 -0.002395341 21 6 -0.001079115 0.000109191 0.000498606 22 6 0.001490533 -0.000893414 0.000485674 23 6 -0.002270699 0.000445049 -0.002154068 24 6 -0.000795472 0.000305142 0.001881996 25 6 -0.001075653 -0.000369285 0.000385075 26 6 0.003171415 -0.001450482 0.002462949 27 6 0.002268398 -0.000800290 -0.000848610 28 6 -0.001373941 -0.000367925 0.002233532 29 6 0.001713923 -0.000282252 -0.002700186 30 6 -0.001524609 0.001148877 0.000813300 31 6 -0.005069550 0.002514120 -0.000104094 32 1 0.000106784 0.000086464 0.000221005 33 1 0.000002750 0.000090479 0.000304003 34 1 0.000199406 0.002343247 -0.003936954 35 1 -0.001771263 0.000595356 -0.000824218 36 1 -0.000120218 -0.000132892 0.001017662 37 1 0.000311999 0.000277494 0.000024731 38 1 -0.000276426 -0.000534646 0.000698310 39 1 0.000426013 0.000223345 0.000135398 40 1 -0.000418787 -0.000326026 0.001194550 41 1 -0.000599189 0.000416300 -0.000376777 42 1 -0.000442148 -0.000025057 -0.000061061 43 1 -0.000059413 -0.000179970 -0.000170835 44 1 0.001530347 -0.000950644 0.000600534 45 1 -0.000153992 0.000254905 0.000992290 46 1 -0.000088339 0.001088727 0.000477139 47 1 -0.000019996 0.000058096 -0.000247219 48 1 -0.000083948 -0.000234818 -0.000956819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005069550 RMS 0.001474632 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 0.004543970 RMS 0.000870614 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 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 DE= 4.32D-04 DEPred=-2.46D-08 R=-1.76D+04 Trust test=-1.76D+04 RLast= 1.62D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00043 0.00135 0.00208 0.00277 0.00444 Eigenvalues --- 0.00493 0.00651 0.00673 0.00811 0.01125 Eigenvalues --- 0.01262 0.01480 0.01507 0.01709 0.01790 Eigenvalues --- 0.01874 0.01933 0.01953 0.02042 0.02100 Eigenvalues --- 0.02149 0.02180 0.02192 0.02263 0.02280 Eigenvalues --- 0.02405 0.02471 0.02531 0.02602 0.02679 Eigenvalues --- 0.02747 0.03131 0.03497 0.03823 0.04405 Eigenvalues --- 0.04602 0.04672 0.04729 0.05039 0.05403 Eigenvalues --- 0.05434 0.05703 0.05757 0.06358 0.06684 Eigenvalues --- 0.07252 0.07471 0.07813 0.08301 0.10436 Eigenvalues --- 0.10772 0.12184 0.12598 0.13403 0.14017 Eigenvalues --- 0.14177 0.14375 0.14617 0.14846 0.15022 Eigenvalues --- 0.15175 0.15619 0.15717 0.15988 0.16025 Eigenvalues --- 0.16280 0.16941 0.18472 0.18949 0.19587 Eigenvalues --- 0.20438 0.20648 0.20929 0.21198 0.21225 Eigenvalues --- 0.21716 0.22481 0.22555 0.22968 0.23342 Eigenvalues --- 0.23562 0.24319 0.24552 0.25204 0.26003 Eigenvalues --- 0.26517 0.27386 0.28062 0.28423 0.29086 Eigenvalues --- 0.30139 0.31054 0.32406 0.33076 0.33567 Eigenvalues --- 0.33957 0.34304 0.34412 0.34638 0.34800 Eigenvalues --- 0.35073 0.35276 0.35465 0.35498 0.35614 Eigenvalues --- 0.35660 0.35912 0.36023 0.36381 0.36564 Eigenvalues --- 0.36778 0.37472 0.37550 0.39424 0.39816 Eigenvalues --- 0.40698 0.41492 0.42236 0.42475 0.43108 Eigenvalues --- 0.44127 0.45256 0.45703 0.45904 0.47461 Eigenvalues --- 0.48013 0.49017 0.49457 0.49862 0.51142 Eigenvalues --- 0.51597 0.52180 0.54012 0.55753 0.59515 Eigenvalues --- 0.60754 0.64586 1.21682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 RFO step: Lambda=-3.58209668D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00003 0.99997 Iteration 1 RMS(Cart)= 0.03463101 RMS(Int)= 0.00022713 Iteration 2 RMS(Cart)= 0.00053200 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27119 0.00131 0.00558 0.00000 0.00557 3.27677 R2 3.24380 0.00108 0.00348 0.00000 0.00348 3.24728 R3 2.56593 -0.00131 -0.00492 0.00001 -0.00492 2.56101 R4 2.53344 0.00241 0.00611 -0.00001 0.00610 2.53954 R5 2.65566 -0.00124 -0.00337 -0.00002 -0.00339 2.65227 R6 1.84912 -0.00454 -0.00926 -0.00001 -0.00927 1.83985 R7 2.55309 0.00063 0.00217 0.00000 0.00217 2.55527 R8 2.54176 0.00023 -0.00047 0.00000 -0.00047 2.54129 R9 2.72941 0.00133 0.00465 -0.00001 0.00464 2.73406 R10 2.49107 0.00167 0.00325 0.00000 0.00325 2.49432 R11 2.57491 -0.00226 -0.00591 0.00000 -0.00591 2.56900 R12 2.49324 0.00129 0.00255 -0.00002 0.00253 2.49577 R13 2.46237 0.00104 -0.00088 0.00001 -0.00087 2.46150 R14 2.60190 0.00116 0.00514 0.00000 0.00514 2.60704 R15 2.19381 -0.00286 -0.00235 0.00000 -0.00234 2.19147 R16 2.04159 0.00020 0.00067 0.00000 0.00067 2.04226 R17 2.04239 -0.00019 -0.00051 -0.00001 -0.00052 2.04187 R18 2.93469 0.00008 0.00118 0.00001 0.00120 2.93588 R19 2.06667 -0.00188 -0.00588 0.00000 -0.00588 2.06079 R20 2.05816 0.00087 0.00239 0.00001 0.00240 2.06056 R21 2.95812 -0.00091 -0.00260 0.00001 -0.00258 2.95554 R22 2.88263 0.00042 0.00151 -0.00001 0.00150 2.88413 R23 2.90073 0.00013 0.00092 0.00000 0.00092 2.90165 R24 2.83980 0.00166 0.00685 -0.00001 0.00684 2.84665 R25 2.05845 0.00192 0.00564 0.00001 0.00565 2.06409 R26 2.06470 -0.00060 -0.00122 -0.00001 -0.00123 2.06347 R27 2.06476 -0.00005 -0.00034 0.00001 -0.00034 2.06442 R28 2.06199 0.00085 0.00213 0.00000 0.00213 2.06412 R29 2.57537 0.00366 0.00593 0.00000 0.00593 2.58130 R30 2.03790 0.00094 0.00251 0.00000 0.00250 2.04040 R31 2.78325 0.00179 0.00362 0.00000 0.00362 2.78688 R32 2.70929 0.00111 0.00379 0.00000 0.00379 2.71308 R33 2.64059 0.00174 0.00512 -0.00001 0.00512 2.64570 R34 2.65035 -0.00189 -0.00545 -0.00001 -0.00547 2.64488 R35 2.61626 0.00127 0.00214 -0.00001 0.00213 2.61839 R36 2.04982 -0.00013 -0.00044 0.00000 -0.00044 2.04938 R37 2.64610 -0.00096 -0.00142 0.00000 -0.00142 2.64468 R38 2.04651 0.00073 0.00176 0.00000 0.00176 2.04827 R39 2.64924 -0.00205 -0.00563 -0.00001 -0.00564 2.64360 R40 2.61947 -0.00032 0.00001 0.00000 0.00001 2.61948 R41 2.04781 0.00021 0.00063 0.00000 0.00063 2.04844 R42 2.05076 -0.00125 -0.00311 0.00000 -0.00310 2.04766 R43 2.63107 0.00206 0.00256 0.00000 0.00256 2.63363 R44 2.62570 0.00389 0.01012 -0.00001 0.01011 2.63581 R45 2.61788 0.00025 0.00016 0.00001 0.00017 2.61805 R46 2.04615 -0.00082 -0.00216 0.00000 -0.00216 2.04399 R47 2.61611 0.00152 0.00126 0.00000 0.00126 2.61738 R48 2.62096 0.00282 0.00650 0.00000 0.00650 2.62746 R49 2.04717 -0.00001 -0.00029 0.00000 -0.00029 2.04688 R50 2.61494 0.00091 0.00087 -0.00001 0.00086 2.61580 R51 2.04732 0.00000 0.00006 0.00000 0.00006 2.04737 A1 1.56917 -0.00164 -0.00619 0.00000 -0.00618 1.56299 A2 1.86453 -0.00114 -0.00185 0.00002 -0.00183 1.86270 A3 1.91541 -0.00133 -0.00260 0.00000 -0.00261 1.91280 A4 2.11235 0.00032 -0.00137 0.00000 -0.00137 2.11098 A5 2.25371 0.00102 0.00370 0.00001 0.00371 2.25742 A6 1.78772 0.00045 0.00005 0.00000 0.00005 1.78777 A7 1.78597 -0.00014 -0.00045 0.00001 -0.00044 1.78553 A8 1.96214 -0.00129 -0.00399 -0.00001 -0.00399 1.95815 A9 2.00847 0.00017 0.00116 -0.00001 0.00115 2.00963 A10 2.12498 -0.00014 -0.00244 0.00000 -0.00244 2.12254 A11 2.14973 -0.00003 0.00127 0.00001 0.00128 2.15100 A12 1.92716 0.00086 0.00187 0.00000 0.00187 1.92903 A13 2.14516 -0.00046 -0.00088 -0.00001 -0.00089 2.14427 A14 2.21085 -0.00039 -0.00100 0.00001 -0.00099 2.20986 A15 1.96185 -0.00160 -0.00722 0.00000 -0.00722 1.95463 A16 1.90334 0.00039 -0.00099 0.00001 -0.00097 1.90237 A17 1.86023 0.00025 -0.00150 -0.00001 -0.00151 1.85872 A18 1.92907 0.00056 0.00142 0.00000 0.00142 1.93049 A19 1.90882 0.00080 0.00904 -0.00002 0.00902 1.91784 A20 1.89840 -0.00039 -0.00074 0.00002 -0.00072 1.89767 A21 1.90466 0.00109 0.00979 0.00001 0.00980 1.91446 A22 1.93416 -0.00086 -0.00479 0.00002 -0.00478 1.92938 A23 1.87239 -0.00016 -0.00357 -0.00001 -0.00358 1.86881 A24 1.91863 -0.00040 -0.00310 0.00001 -0.00309 1.91554 A25 1.91184 -0.00061 -0.00408 0.00000 -0.00408 1.90775 A26 1.92149 0.00096 0.00582 -0.00002 0.00580 1.92730 A27 1.94308 -0.00001 0.00042 0.00001 0.00043 1.94351 A28 1.92840 -0.00094 -0.00161 -0.00001 -0.00162 1.92678 A29 1.87974 0.00058 0.00515 0.00000 0.00516 1.88490 A30 1.90859 0.00097 0.00644 0.00002 0.00646 1.91506 A31 1.90966 -0.00072 -0.00695 -0.00002 -0.00697 1.90270 A32 1.89347 0.00011 -0.00374 0.00000 -0.00374 1.88973 A33 1.93314 -0.00166 -0.01116 0.00000 -0.01116 1.92199 A34 1.92314 0.00035 0.00307 0.00000 0.00307 1.92620 A35 1.92333 0.00093 0.00520 0.00000 0.00520 1.92853 A36 1.89525 0.00059 0.00382 0.00000 0.00382 1.89908 A37 1.89561 0.00026 0.00048 0.00000 0.00048 1.89610 A38 1.89250 -0.00044 -0.00128 0.00000 -0.00128 1.89121 A39 1.97666 0.00255 0.00793 0.00000 0.00793 1.98459 A40 2.15926 -0.00225 -0.01430 0.00001 -0.01429 2.14497 A41 2.14654 -0.00028 0.00702 -0.00001 0.00701 2.15354 A42 1.92114 0.00134 0.00486 0.00000 0.00486 1.92600 A43 2.10804 -0.00028 0.00238 -0.00001 0.00237 2.11041 A44 2.25334 -0.00104 -0.00681 0.00002 -0.00679 2.24655 A45 1.99557 -0.00096 -0.00264 0.00001 -0.00263 1.99294 A46 2.07905 0.00111 0.00265 0.00000 0.00265 2.08170 A47 2.20857 -0.00016 -0.00007 0.00000 -0.00007 2.20849 A48 2.11742 -0.00067 -0.00381 0.00000 -0.00381 2.11361 A49 2.08496 0.00139 0.00546 0.00000 0.00546 2.09042 A50 2.08066 -0.00071 -0.00151 0.00000 -0.00151 2.07915 A51 2.10524 0.00006 0.00122 0.00000 0.00122 2.10646 A52 2.09984 0.00003 0.00000 0.00000 0.00001 2.09984 A53 2.07800 -0.00009 -0.00128 0.00000 -0.00128 2.07672 A54 2.09193 -0.00079 -0.00361 0.00000 -0.00361 2.08832 A55 2.09782 0.00049 0.00204 0.00000 0.00204 2.09986 A56 2.09340 0.00030 0.00157 0.00000 0.00157 2.09496 A57 2.08999 0.00045 0.00194 0.00000 0.00194 2.09193 A58 2.09777 -0.00091 -0.00418 0.00000 -0.00418 2.09360 A59 2.09536 0.00046 0.00230 0.00000 0.00229 2.09766 A60 2.08691 0.00069 0.00167 0.00000 0.00167 2.08858 A61 2.09662 -0.00055 -0.00181 0.00000 -0.00182 2.09480 A62 2.09964 -0.00013 0.00016 0.00001 0.00016 2.09981 A63 2.10595 0.00031 0.00020 0.00000 0.00021 2.10616 A64 2.08498 -0.00022 -0.00017 0.00000 -0.00016 2.08481 A65 2.09220 -0.00008 0.00001 0.00000 0.00000 2.09220 A66 2.09430 0.00135 0.00447 0.00001 0.00448 2.09878 A67 2.14510 -0.00141 -0.00517 -0.00001 -0.00517 2.13993 A68 2.04292 0.00007 0.00111 0.00000 0.00111 2.04403 A69 2.09414 -0.00002 -0.00100 0.00000 -0.00100 2.09314 A70 2.08796 0.00004 0.00043 0.00000 0.00043 2.08839 A71 2.10104 -0.00001 0.00060 0.00000 0.00060 2.10164 A72 2.07022 0.00000 -0.00058 0.00001 -0.00057 2.06965 A73 2.07809 -0.00051 -0.00221 0.00000 -0.00221 2.07589 A74 2.13487 0.00051 0.00279 -0.00001 0.00278 2.13765 A75 2.06368 0.00000 -0.00116 0.00001 -0.00116 2.06252 A76 2.09708 0.00038 0.00444 -0.00001 0.00444 2.10151 A77 2.12243 -0.00038 -0.00328 0.00000 -0.00328 2.11915 A78 2.08018 0.00006 0.00124 0.00000 0.00124 2.08142 A79 2.12124 -0.00014 -0.00247 0.00000 -0.00248 2.11877 A80 2.08173 0.00008 0.00126 0.00001 0.00127 2.08300 A81 2.08579 -0.00035 -0.00167 0.00000 -0.00167 2.08412 A82 2.04691 0.00096 0.00450 0.00000 0.00450 2.05141 A83 2.15043 -0.00061 -0.00282 0.00000 -0.00282 2.14761 A84 3.15026 -0.00088 -0.00933 -0.00002 -0.00935 3.14092 A85 3.14573 -0.00001 -0.00315 0.00000 -0.00315 3.14258 D1 0.01028 -0.00041 -0.01029 0.00001 -0.01027 0.00001 D2 3.11182 0.00023 0.01629 0.00007 0.01636 3.12818 D3 -0.00377 0.00053 0.01196 -0.00001 0.01195 0.00817 D4 -3.10969 0.00002 -0.00262 0.00002 -0.00260 -3.11229 D5 1.27219 -0.00003 -0.02388 0.00002 -0.02386 1.24833 D6 -0.84297 0.00030 -0.02336 0.00000 -0.02336 -0.86633 D7 -2.94108 -0.00026 -0.02545 0.00002 -0.02544 -2.96652 D8 0.00652 -0.00007 -0.00097 0.00000 -0.00097 0.00555 D9 3.09069 -0.00001 -0.00518 0.00005 -0.00513 3.08557 D10 -0.00929 0.00018 0.00246 0.00001 0.00247 -0.00682 D11 3.13529 0.00014 0.00582 -0.00002 0.00580 3.14109 D12 -3.08745 0.00016 0.00737 -0.00005 0.00732 -3.08012 D13 0.05713 0.00012 0.01074 -0.00008 0.01065 0.06779 D14 -1.60612 -0.00005 0.01480 -0.00006 0.01475 -1.59138 D15 2.53146 0.00003 0.01855 -0.00006 0.01849 2.54995 D16 0.48487 0.00016 0.02074 -0.00008 0.02065 0.50552 D17 1.46578 -0.00008 0.00939 0.00001 0.00940 1.47519 D18 -0.67982 0.00001 0.01314 0.00000 0.01314 -0.66667 D19 -2.72641 0.00013 0.01532 -0.00002 0.01531 -2.71110 D20 -0.00187 -0.00007 -0.00081 -0.00001 -0.00082 -0.00270 D21 3.13500 -0.00009 -0.00298 -0.00002 -0.00300 3.13199 D22 -0.00344 0.00017 0.00222 0.00002 0.00224 -0.00120 D23 -3.14024 0.00019 0.00445 0.00003 0.00447 -3.13577 D24 0.00747 -0.00020 -0.00270 -0.00002 -0.00272 0.00475 D25 -3.13725 -0.00016 -0.00622 0.00002 -0.00620 3.13973 D26 -0.01382 0.00018 0.00563 -0.00001 0.00562 -0.00820 D27 -3.11570 -0.00040 -0.02053 -0.00007 -0.02060 -3.13630 D28 0.01102 0.00021 0.00389 0.00000 0.00390 0.01491 D29 -3.13236 -0.00002 -0.00460 0.00002 -0.00458 -3.13694 D30 0.95134 0.00025 -0.00767 0.00002 -0.00765 0.94369 D31 3.07593 -0.00037 -0.00930 0.00004 -0.00926 3.06667 D32 -1.09376 0.00017 -0.00665 0.00003 -0.00662 -1.10038 D33 3.08242 0.00004 -0.01295 0.00003 -0.01292 3.06950 D34 -1.07618 -0.00058 -0.01458 0.00006 -0.01452 -1.09070 D35 1.03732 -0.00004 -0.01193 0.00004 -0.01189 1.02543 D36 -1.11119 0.00041 -0.00721 0.00004 -0.00717 -1.11836 D37 1.01339 -0.00021 -0.00884 0.00007 -0.00877 1.00462 D38 3.12689 0.00033 -0.00619 0.00005 -0.00614 3.12075 D39 -1.02465 -0.00025 -0.01353 0.00000 -0.01353 -1.03818 D40 1.09971 0.00033 -0.00617 0.00003 -0.00614 1.09357 D41 -3.11816 0.00028 -0.00852 0.00002 -0.00850 -3.12667 D42 -3.13155 -0.00079 -0.02063 -0.00002 -0.02065 3.13098 D43 -1.00719 -0.00021 -0.01327 0.00000 -0.01326 -1.02045 D44 1.05813 -0.00026 -0.01562 -0.00001 -0.01563 1.04250 D45 1.04394 -0.00038 -0.01728 -0.00001 -0.01729 1.02665 D46 -3.11488 0.00020 -0.00992 0.00001 -0.00990 -3.12478 D47 -1.04956 0.00014 -0.01227 0.00000 -0.01227 -1.06184 D48 -0.01940 -0.00048 -0.01134 0.00005 -0.01129 -0.03069 D49 -3.11495 -0.00065 -0.02429 0.00000 -0.02429 -3.13925 D50 2.04587 0.00039 -0.00393 0.00005 -0.00388 2.04200 D51 -1.04968 0.00022 -0.01688 0.00000 -0.01688 -1.06656 D52 -2.12555 0.00010 -0.00671 0.00005 -0.00666 -2.13221 D53 1.06208 -0.00006 -0.01966 0.00000 -0.01966 1.04242 D54 1.01872 -0.00029 -0.01347 0.00001 -0.01346 1.00526 D55 3.11615 -0.00039 -0.01391 0.00001 -0.01390 3.10225 D56 -1.07930 -0.00014 -0.01023 0.00001 -0.01022 -1.08952 D57 -1.11711 0.00024 -0.01614 0.00000 -0.01614 -1.13326 D58 0.98032 0.00013 -0.01658 0.00000 -0.01658 0.96374 D59 3.06806 0.00039 -0.01291 0.00000 -0.01291 3.05515 D60 3.09442 -0.00004 -0.01128 0.00001 -0.01127 3.08315 D61 -1.09133 -0.00015 -0.01172 0.00000 -0.01171 -1.10304 D62 0.99641 0.00011 -0.00804 0.00000 -0.00804 0.98837 D63 2.36335 -0.00024 0.00497 -0.00016 0.00481 2.36815 D64 -0.82212 0.00052 0.03406 -0.00010 0.03396 -0.78816 D65 -1.77525 -0.00022 0.00876 -0.00014 0.00863 -1.76662 D66 1.32247 0.00054 0.03785 -0.00007 0.03778 1.36025 D67 0.30643 -0.00047 0.00188 -0.00015 0.00173 0.30816 D68 -2.87903 0.00029 0.03097 -0.00009 0.03088 -2.84815 D69 -0.00306 -0.00053 -0.01156 0.00001 -0.01155 -0.01461 D70 3.14047 -0.00028 -0.00234 -0.00001 -0.00235 3.13812 D71 3.09903 0.00006 0.00475 -0.00003 0.00472 3.10375 D72 -0.04062 0.00031 0.01396 -0.00005 0.01392 -0.02670 D73 2.80745 0.00038 0.02474 -0.00014 0.02460 2.83205 D74 -0.31557 -0.00003 0.00796 -0.00014 0.00782 -0.30775 D75 -0.33617 0.00011 0.01510 -0.00012 0.01498 -0.32119 D76 2.82400 -0.00030 -0.00168 -0.00012 -0.00181 2.82219 D77 -3.13919 -0.00033 -0.01239 0.00001 -0.01239 3.13161 D78 -0.01331 -0.00034 -0.01583 -0.00001 -0.01584 -0.02915 D79 -0.01612 0.00010 0.00436 0.00001 0.00437 -0.01176 D80 3.10975 0.00009 0.00091 0.00000 0.00091 3.11067 D81 -3.13164 -0.00007 -0.00360 -0.00001 -0.00360 -3.13524 D82 -0.00208 0.00013 0.00247 -0.00001 0.00246 0.00038 D83 0.02813 -0.00048 -0.02002 -0.00001 -0.02003 0.00810 D84 -3.12549 -0.00027 -0.01396 -0.00001 -0.01397 -3.13946 D85 -0.00439 0.00029 0.01166 0.00000 0.01166 0.00727 D86 3.12708 0.00016 0.01197 0.00001 0.01198 3.13906 D87 -3.13046 0.00029 0.01505 0.00001 0.01506 -3.11540 D88 0.00101 0.00016 0.01535 0.00002 0.01538 0.01639 D89 -3.11621 -0.00063 -0.02824 -0.00002 -0.02826 3.13871 D90 0.01334 -0.00029 -0.01237 -0.00001 -0.01238 0.00095 D91 0.03548 -0.00050 -0.02854 -0.00004 -0.02858 0.00690 D92 -3.11816 -0.00017 -0.01268 -0.00002 -0.01270 -3.13086 D93 3.12800 0.00026 0.01285 0.00002 0.01288 3.14088 D94 -0.00784 0.00021 0.00992 0.00002 0.00994 0.00210 D95 -0.00149 -0.00009 -0.00307 0.00001 -0.00306 -0.00455 D96 -3.13734 -0.00014 -0.00600 0.00001 -0.00599 3.13986 D97 -0.01935 0.00045 0.01931 0.00000 0.01931 -0.00004 D98 3.13432 0.00024 0.01322 0.00001 0.01323 -3.13564 D99 3.11649 0.00050 0.02224 0.00000 0.02224 3.13873 D100 -0.01303 0.00029 0.01615 0.00001 0.01616 0.00313 D101 -3.09135 -0.00027 -0.01751 -0.00002 -0.01754 -3.10889 D102 0.03955 -0.00020 -0.01328 -0.00003 -0.01330 0.02624 D103 0.00684 -0.00016 -0.00543 0.00002 -0.00540 0.00144 D104 3.13774 -0.00008 -0.00119 0.00002 -0.00117 3.13657 D105 -0.04704 0.00041 0.02374 0.00003 0.02377 -0.02327 D106 3.08259 0.00042 0.02499 0.00002 0.02501 3.10761 D107 3.13932 0.00021 0.01109 -0.00002 0.01106 -3.13280 D108 -0.01423 0.00023 0.01233 -0.00003 0.01231 -0.00192 D109 -3.13629 -0.00015 -0.00721 0.00001 -0.00720 3.13969 D110 0.00832 -0.00010 -0.00833 0.00000 -0.00833 -0.00001 D111 0.01608 -0.00022 -0.01148 0.00001 -0.01147 0.00462 D112 -3.12249 -0.00017 -0.01260 0.00000 -0.01260 -3.13509 D113 3.12825 0.00034 0.01424 -0.00003 0.01421 -3.14073 D114 -0.01189 0.00022 0.01190 -0.00001 0.01188 0.00000 D115 -0.01638 0.00029 0.01537 -0.00002 0.01535 -0.00103 D116 3.12668 0.00017 0.01303 -0.00001 0.01302 3.13970 D117 0.00902 -0.00023 -0.00846 0.00002 -0.00844 0.00058 D118 -3.14087 -0.00005 -0.00111 0.00001 -0.00110 3.14122 D119 -3.13405 -0.00011 -0.00609 0.00001 -0.00608 -3.14014 D120 -0.00076 0.00007 0.00126 0.00000 0.00126 0.00050 D121 3.13618 -0.00003 -0.00420 0.00000 -0.00420 3.13198 D122 0.00630 -0.00004 -0.00539 0.00001 -0.00538 0.00091 D123 0.00269 -0.00020 -0.01138 0.00001 -0.01137 -0.00867 D124 -3.12719 -0.00021 -0.01256 0.00001 -0.01255 -3.13974 Item Value Threshold Converged? Maximum Force 0.004544 0.000002 NO RMS Force 0.000871 0.000001 NO Maximum Displacement 0.172582 0.000006 NO RMS Displacement 0.034480 0.000004 NO Predicted change in Energy=-4.325708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992031 7.926352 6.673708 2 9 0 -2.014828 10.809311 2.836374 3 9 0 2.403563 9.481221 -0.007316 4 8 0 1.073372 8.394781 4.462063 5 7 0 1.118666 11.163886 5.087813 6 7 0 2.143160 10.900809 5.930201 7 7 0 2.713765 12.533366 4.472691 8 7 0 -0.509829 7.358186 6.485033 9 7 0 3.787364 4.284538 11.983361 10 6 0 3.070808 11.746551 5.522246 11 6 0 1.479544 12.132369 4.227417 12 6 0 -0.105620 10.394863 5.142215 13 6 0 -0.065263 9.168645 4.189094 14 6 0 -1.364231 8.316348 4.369040 15 6 0 -1.369535 7.100426 3.431367 16 6 0 -1.497248 7.857303 5.797593 17 6 0 -2.208304 7.236753 8.038654 18 6 0 -0.889731 7.008707 7.764405 19 6 0 2.997185 4.747529 11.271949 20 6 0 0.110855 6.432100 8.681598 21 6 0 -0.107349 6.403099 10.064231 22 6 0 0.833343 5.848645 10.917193 23 6 0 2.017858 5.319901 10.391867 24 6 0 2.251695 5.351895 9.012988 25 6 0 1.301712 5.905160 8.168659 26 6 0 0.057868 9.654020 2.747364 27 6 0 1.183296 9.331012 1.991479 28 6 0 1.306160 9.807510 0.696401 29 6 0 0.343040 10.607119 0.103606 30 6 0 -0.785390 10.935775 0.846454 31 6 0 -0.906434 10.458252 2.140051 32 1 0 4.037303 11.802257 6.002597 33 1 0 0.820346 12.508986 3.458572 34 1 0 0.916399 7.957462 5.317646 35 1 0 -2.220404 8.951992 4.132432 36 1 0 -2.756553 7.023250 8.944009 37 1 0 -1.010279 6.831825 10.484970 38 1 0 0.659160 5.831545 11.986866 39 1 0 3.170799 4.943051 8.609107 40 1 0 1.476909 5.926690 7.099560 41 1 0 1.959074 8.713502 2.423657 42 1 0 0.474322 10.962651 -0.911089 43 1 0 -1.570800 11.558041 0.434482 44 1 0 -0.944962 11.045732 4.895003 45 1 0 -0.214864 10.059231 6.173909 46 1 0 -0.487622 6.482549 3.612468 47 1 0 -2.263746 6.495503 3.598359 48 1 0 -1.361907 7.422310 2.387611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898113 0.000000 3 F 8.727321 5.419647 0.000000 4 O 4.651699 4.243795 4.788017 0.000000 5 N 5.467588 3.874723 5.517486 2.839288 0.000000 6 N 5.980836 5.183531 6.110413 3.095166 1.352189 7 N 7.656707 5.292399 5.429758 4.451841 2.190477 8 N 2.553378 5.242899 7.426016 2.770101 4.368933 9 N 9.349621 12.645373 13.141413 8.990538 10.099305 10 C 7.257947 5.827179 6.012736 4.043278 2.083048 11 C 6.608321 3.986993 5.080882 3.766908 1.344795 12 C 4.095167 3.022208 5.800725 2.419289 1.446800 13 C 4.035167 2.884863 4.878797 1.403520 2.488046 14 C 2.848391 2.997866 5.891153 2.440638 3.845761 15 C 3.718525 3.811331 5.632849 2.950506 5.044468 16 C 1.733990 4.213201 7.179861 2.946288 4.275545 17 C 1.718386 6.313819 9.541729 4.990234 5.932838 18 C 2.539953 6.324233 8.795383 4.084170 5.335103 19 C 8.192646 11.533620 12.246715 7.961033 9.107250 20 C 3.986516 7.605599 9.489514 4.752161 6.026672 21 C 4.705033 8.677274 10.826614 6.061781 6.995208 22 C 6.079269 9.900501 11.619212 6.943279 7.893977 23 C 6.761455 10.172593 11.207513 6.746074 7.943154 24 C 6.292593 9.281011 9.921707 5.599868 7.104224 25 C 4.975573 7.967647 8.991599 4.470929 6.097485 26 C 5.263354 2.374592 3.622210 2.357355 2.980383 27 C 6.428818 3.623149 2.346656 2.644314 3.598733 28 C 7.598777 4.075788 1.343866 4.028673 4.599936 29 C 7.840629 3.615030 2.350683 4.942062 5.074830 30 C 6.919739 2.342497 3.607502 4.794192 4.654738 31 C 5.595917 1.355229 4.064709 3.683651 3.645305 32 H 8.055095 6.902115 6.646455 4.771689 3.124546 33 H 6.772876 3.363664 4.866859 4.242369 2.133709 34 H 4.137112 4.783497 5.734868 0.973607 3.221007 35 H 2.847004 2.274129 6.228858 3.356799 4.117598 36 H 2.454651 7.224100 10.620482 6.052873 6.858020 37 H 4.432950 8.679316 11.347320 6.562000 7.240750 38 H 6.778573 10.754527 12.657941 7.960177 8.731663 39 H 7.115218 9.727701 9.768642 5.788921 7.437038 40 H 4.914409 7.362537 8.000066 3.634653 5.621715 41 H 6.572365 4.511612 2.587778 2.245250 3.715964 42 H 8.874901 4.501429 2.594882 5.985280 6.036762 43 H 7.357786 2.554769 4.505989 5.763616 5.389070 44 H 4.133378 2.332050 6.139466 3.359858 2.075981 45 H 3.537178 3.865440 6.737788 2.712999 2.044057 46 H 4.210442 4.653552 5.518498 2.610583 5.164466 47 H 3.469223 4.387656 6.610536 3.935683 5.954241 48 H 4.613241 3.478430 4.914627 3.343596 5.238676 6 7 8 9 10 6 N 0.000000 7 N 2.261673 0.000000 8 N 4.460535 6.420558 0.000000 9 N 9.116973 11.207405 7.625273 0.000000 10 C 1.319938 1.359457 5.745056 9.896519 0.000000 11 C 2.203769 1.320704 5.643338 11.272495 2.087477 12 C 2.435963 3.601442 3.344840 9.964571 3.472920 13 C 3.302875 4.373188 2.957488 9.972353 4.272919 14 C 4.628008 5.867199 2.474975 10.038541 5.724137 15 C 5.746835 6.875647 3.182830 10.375907 6.758321 16 C 4.746903 6.430673 1.302569 8.885690 6.005764 17 C 6.066805 8.062069 2.305060 7.760433 7.385094 18 C 5.264143 7.371731 1.379585 6.862645 6.569651 19 C 8.193076 10.340672 6.482997 1.159677 9.058191 20 C 5.627594 7.855920 2.463287 5.387984 6.854649 21 C 6.510330 8.763799 3.726237 4.831164 7.699531 22 C 7.218731 9.473810 4.871024 3.508473 8.300422 23 C 7.146237 9.357083 5.080075 2.595377 8.131650 24 C 6.348686 8.508897 4.247561 3.510078 7.331293 25 C 5.538524 7.719274 2.868373 4.832890 6.652447 26 C 4.004170 4.280324 4.423042 11.315657 4.599615 27 C 4.347313 4.330567 5.191410 11.492857 4.675879 28 C 5.411888 4.865389 6.542573 12.808398 5.492053 29 C 6.105399 5.331010 7.211488 13.891256 6.172575 30 C 5.867036 5.286395 6.683461 13.754262 6.114789 31 C 4.884784 4.780496 5.352249 12.531450 5.377491 32 H 2.098958 2.151019 6.376435 9.609792 1.080718 33 H 3.231875 2.148038 6.120422 12.211337 3.147163 34 H 3.247070 4.988323 1.938053 8.134160 4.363546 35 H 5.105933 6.106393 3.316777 10.932313 6.143131 36 H 6.937269 8.959824 3.347614 7.717580 8.244766 37 H 6.873626 9.084248 4.065342 5.634822 8.089402 38 H 8.036348 10.276119 5.828151 3.489828 9.088160 39 H 6.612674 8.656309 4.887902 3.492762 7.471701 40 H 5.152975 7.216537 2.524668 5.646803 6.236923 41 H 4.136913 4.399938 4.942381 10.693283 4.476225 42 H 7.042165 6.038819 8.286334 14.894303 6.981693 43 H 6.665462 5.967905 7.441345 14.662550 6.889514 44 H 3.260236 3.972113 4.039249 10.879038 4.124438 45 H 2.515537 4.194324 2.734857 9.116722 3.750647 46 H 5.640383 6.899365 3.003141 9.652906 6.634711 47 H 6.653198 7.873745 3.486163 10.574146 7.728669 48 H 6.077450 6.861600 4.185572 11.333094 6.940747 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342388 1.553602 0.000000 14 C 4.761210 2.549926 1.564003 0.000000 15 C 5.837071 3.921454 2.559844 1.535489 0.000000 16 C 5.440858 2.967383 2.521402 1.506380 2.487610 17 C 7.217534 4.773290 4.810815 3.917148 4.684999 18 C 6.661506 4.353937 4.257691 3.669276 4.360487 19 C 10.318165 8.893448 8.893351 8.911149 9.277882 20 C 7.362480 5.317667 5.263296 4.931980 5.495739 21 C 8.331336 6.337225 6.493631 6.138035 6.787803 22 C 9.200862 7.409462 7.556270 7.334657 7.902988 23 C 9.203257 7.604159 7.591220 7.529387 7.943127 24 C 8.335031 6.780217 6.573114 6.590080 6.879329 25 C 7.371781 5.594406 5.325025 5.230505 5.568318 26 C 3.217753 2.512148 1.526216 2.538023 3.004360 27 C 3.596496 3.566542 2.532741 3.629357 3.683169 28 C 4.231207 4.701422 3.806292 4.779417 4.686969 29 C 4.541349 5.062996 4.350532 5.133842 5.128723 30 C 4.241777 4.382720 3.848970 4.427761 4.661856 31 C 3.585060 3.107782 2.563051 3.125016 3.627252 32 H 3.130873 4.459240 5.201515 6.632995 7.612643 33 H 1.080511 2.856848 3.532116 4.814513 5.835138 34 H 4.351503 2.648815 1.924644 2.495981 3.085134 35 H 4.879901 2.752063 2.166744 1.092272 2.154940 36 H 8.142104 5.731392 5.869836 4.953888 5.684981 37 H 8.570412 6.485266 6.781728 6.303467 7.067852 38 H 10.029081 8.261840 8.512712 8.264359 8.883819 39 H 8.587539 7.244067 6.918399 7.065677 7.216501 40 H 6.838103 5.128368 4.621620 4.608500 4.789106 41 H 3.895144 3.805324 2.724309 3.871252 3.833683 42 H 5.364975 6.107471 5.433367 6.185706 6.097008 43 H 4.901103 5.065816 4.698188 5.102156 5.375142 44 H 2.739467 1.090522 2.189893 2.811042 4.229412 45 H 3.310249 1.090402 2.180600 2.759753 4.196347 46 H 6.014014 4.218086 2.779567 2.168793 1.091944 47 H 6.795749 4.716568 3.511123 2.172224 1.092444 48 H 5.800292 4.242897 2.824236 2.173792 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431673 0.000000 18 C 2.226554 1.365963 0.000000 19 C 7.735579 6.614194 5.702973 0.000000 20 C 3.596482 2.537586 1.474751 4.228309 0.000000 21 C 4.717067 3.035120 2.503613 3.719896 1.400046 22 C 5.972994 4.411854 3.775553 2.453675 2.420804 23 C 6.316781 5.203113 4.267281 1.435701 2.792609 24 C 5.538087 4.938989 3.764643 2.454367 2.420714 25 C 4.155357 3.756363 2.486697 3.720907 1.399612 26 C 3.866584 6.243113 5.750333 10.265563 6.752681 27 C 4.882995 7.242734 6.558752 10.508360 7.369635 28 C 6.138776 8.536330 7.912770 11.845049 8.751315 29 C 6.585563 8.990757 8.553137 12.888413 9.542885 30 C 5.873458 8.211893 7.955552 12.700126 9.081620 31 C 4.526767 6.845907 6.597955 11.456097 7.748330 32 H 6.799701 7.999810 7.096320 8.866629 7.171654 33 H 5.699159 7.612247 7.191497 11.226206 8.044372 34 H 2.462939 4.205600 3.185729 7.077222 3.780450 35 H 2.119920 4.266234 4.328773 9.791498 5.699081 36 H 3.490190 1.079736 2.208326 6.610878 2.939447 37 H 4.822887 2.753851 2.728973 4.585128 2.160758 38 H 6.860094 5.077927 4.649080 2.674426 3.403836 39 H 6.179654 5.875478 4.633395 2.675650 3.403789 40 H 3.777299 4.022308 2.685845 4.594616 2.150439 41 H 4.905373 7.146748 6.288530 9.751866 6.912491 42 H 7.650928 10.058663 9.631122 13.907516 10.614973 43 H 6.516428 8.769457 8.653790 13.590448 9.854855 44 H 3.359430 5.097734 4.953190 9.791492 6.061242 45 H 2.575773 3.926507 3.505827 8.032524 4.421614 46 H 2.772014 4.808398 4.204416 8.591962 5.104586 47 H 2.697898 4.502083 4.416700 9.466615 5.610889 48 H 3.440278 5.717088 5.413311 10.251224 6.539405 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407731 1.399504 0.000000 24 C 2.788410 2.425795 1.398932 0.000000 25 C 2.413833 2.788728 2.407913 1.386168 0.000000 26 C 8.008265 9.045902 9.003586 7.910701 6.707573 27 C 8.683764 9.587373 9.346230 8.141034 7.064562 28 C 10.066989 10.970905 10.707344 9.482203 8.429887 29 C 10.820845 11.824430 11.687943 10.518433 9.384698 30 C 10.294285 11.398200 11.424147 10.348714 9.125665 31 C 8.937305 10.065462 10.151187 9.126112 7.870875 32 H 7.926280 8.358475 8.084849 7.338802 6.852083 33 H 9.043074 9.999567 10.059202 9.171927 8.125709 34 H 5.098448 5.984057 5.823887 4.714610 3.533933 35 H 6.793238 8.061582 8.386624 7.535263 6.162760 36 H 2.942408 4.261514 5.271877 5.280221 4.280282 37 H 1.084486 2.133636 3.385882 3.872648 3.401369 38 H 2.147263 1.083897 2.156817 3.407372 3.872596 39 H 3.872387 3.407501 2.156276 1.083986 2.147820 40 H 3.395013 3.872285 3.391181 2.142870 1.083573 41 H 8.245388 9.034092 8.660967 7.403061 6.428371 42 H 11.898970 12.891478 12.727134 11.538065 10.426150 43 H 11.020308 12.176385 12.285861 11.256931 10.001195 44 H 6.998325 8.151003 8.472246 7.719857 6.495371 45 H 5.339800 6.428570 6.725880 6.025221 4.851323 46 H 6.463448 7.450220 7.320480 6.160182 4.928891 47 H 6.816604 7.973439 8.115783 7.142497 5.826546 48 H 7.844947 8.947028 8.939298 7.825622 6.543479 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405877 1.385415 0.000000 29 C 2.824744 2.428692 1.385056 0.000000 30 C 2.442834 2.786049 2.381192 1.390392 0.000000 31 C 1.394811 2.379016 2.720875 2.393837 1.384223 32 H 5.572016 5.508309 6.292366 7.062155 7.113013 33 H 3.039411 3.519035 3.894044 3.885964 3.446236 34 H 3.197144 3.608498 4.993045 5.876703 5.635423 35 H 2.757133 4.038875 4.997487 5.053922 4.097843 36 H 7.296597 8.317803 9.606289 10.030171 9.206722 37 H 8.305195 9.121244 10.489837 11.129108 10.478262 38 H 10.017048 10.603242 11.987556 12.810851 12.338909 39 H 8.139016 8.185191 9.473687 10.602897 10.574636 40 H 5.903242 6.145576 7.489350 8.493259 8.325278 41 H 2.145680 1.081632 2.146291 3.402939 3.867576 42 H 3.907714 3.404378 2.147167 1.083164 2.162534 43 H 3.409880 3.868972 3.377848 2.162525 1.083423 44 H 2.748615 3.987505 4.922296 4.980845 4.053184 45 H 3.461183 4.469661 5.690340 6.120459 5.429144 46 H 3.332295 3.678765 4.772470 5.478521 5.250783 47 H 4.011274 4.743868 5.668773 5.992831 5.429046 48 H 2.669403 3.205952 3.958277 4.273937 3.879688 31 32 33 34 35 31 C 0.000000 32 H 6.416084 0.000000 33 H 2.987603 4.161771 0.000000 34 H 4.435514 4.999165 4.917494 0.000000 35 H 2.822219 7.126038 4.727838 3.497621 0.000000 36 H 7.843216 8.811770 8.542688 5.245363 5.211408 37 H 9.099419 8.383015 9.216920 5.628533 6.805457 38 H 10.991691 9.103446 10.832636 7.004583 8.928673 39 H 9.428146 7.388736 9.449656 5.000270 8.073245 40 H 7.128261 6.502401 7.550793 2.759243 5.623736 41 H 3.366856 5.164131 4.095540 3.167639 4.521595 42 H 3.386792 7.822967 4.648099 6.929916 6.061469 43 H 2.135389 7.906603 3.970769 6.557105 4.570374 44 H 2.817157 5.159656 2.705690 3.630523 2.567492 45 H 4.112116 4.598740 3.800791 2.535818 3.068517 46 H 4.260238 7.381527 6.168663 2.655988 3.061216 47 H 4.435352 8.581679 6.759671 3.899564 2.514250 48 H 3.079885 7.836040 5.637682 3.749956 2.474135 36 37 38 39 40 36 H 0.000000 37 H 2.336809 0.000000 38 H 4.727180 2.458308 0.000000 39 H 6.290698 4.956586 4.301977 0.000000 40 H 4.746223 4.297252 4.956160 2.472962 0.000000 41 H 8.222474 8.794460 10.072259 7.344682 5.464693 42 H 11.094160 12.212204 13.882350 11.581912 9.515071 43 H 9.715060 11.120415 13.085223 11.535395 9.242505 44 H 5.988044 7.000643 8.947372 8.244802 6.077015 45 H 4.832268 5.443719 7.240698 6.600620 4.560352 46 H 5.819427 6.901192 8.477585 6.381261 4.040813 47 H 5.394197 7.007832 8.907933 7.553276 5.155042 48 H 6.714956 8.126471 9.937853 8.086974 5.700720 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950579 2.519440 0.000000 44 H 4.469929 5.977623 4.533253 0.000000 45 H 4.538874 7.175538 6.084901 1.772520 0.000000 46 H 3.518059 6.438883 6.085515 4.762005 4.407723 47 H 4.912398 6.912854 6.009957 4.911727 4.850932 48 H 3.563340 5.175633 4.578496 4.426064 4.754483 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771495 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321904 0.0729793 0.0655232 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413734013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989198720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.034320 -0.009449 0.011719 Rot= 1.000000 0.000319 0.000377 -0.000698 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 6.00D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 12 cycles NFock= 12 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 -0.000000336 0.000002527 -0.000000036 2 9 0.000001483 0.000001531 0.000000138 3 9 0.000002324 -0.000000623 -0.000001553 4 8 0.000003937 -0.000002103 0.000001124 5 7 0.000005055 0.000000696 0.000003083 6 7 0.000000417 -0.000001335 0.000001320 7 7 0.000008233 0.000004103 0.000001019 8 7 -0.000003204 0.000002392 0.000000785 9 7 -0.000003471 -0.000000578 -0.000005475 10 6 -0.000002065 -0.000002511 -0.000001396 11 6 -0.000001981 -0.000004349 -0.000001375 12 6 0.000000890 -0.000007869 0.000003269 13 6 -0.000003801 0.000003280 -0.000001490 14 6 -0.000004160 0.000002224 -0.000000578 15 6 -0.000001936 0.000002230 0.000000736 16 6 0.000003889 -0.000001435 0.000003408 17 6 -0.000000630 0.000000199 -0.000003513 18 6 0.000000575 0.000000973 -0.000000687 19 6 0.000002087 -0.000005157 0.000002324 20 6 -0.000003531 0.000000113 -0.000000746 21 6 -0.000002221 0.000000729 0.000002102 22 6 0.000002505 -0.000003767 0.000001171 23 6 -0.000000402 -0.000001130 0.000002192 24 6 0.000001153 -0.000001832 -0.000003473 25 6 0.000004479 -0.000003075 -0.000005156 26 6 -0.000001109 -0.000000583 -0.000002775 27 6 0.000001622 0.000002062 -0.000004180 28 6 -0.000006517 0.000000901 0.000006443 29 6 0.000000777 0.000000069 -0.000001960 30 6 0.000000549 0.000003141 -0.000000918 31 6 -0.000002732 0.000003390 0.000001784 32 1 0.000002078 -0.000002463 -0.000001242 33 1 0.000000106 0.000002039 -0.000000919 34 1 -0.000002324 -0.000001737 0.000002334 35 1 0.000002040 0.000001242 0.000001942 36 1 0.000001236 0.000000427 0.000002690 37 1 0.000000058 -0.000000435 -0.000000583 38 1 0.000000501 -0.000000468 -0.000000535 39 1 -0.000001291 -0.000001574 -0.000002046 40 1 -0.000001135 -0.000000158 0.000000171 41 1 -0.000001234 0.000000067 -0.000000624 42 1 -0.000000885 0.000001007 0.000000421 43 1 0.000000184 0.000001522 0.000001591 44 1 0.000000332 0.000001656 0.000001421 45 1 -0.000000514 0.000001867 -0.000002077 46 1 0.000000327 -0.000001026 -0.000000226 47 1 0.000000038 0.000002885 0.000000238 48 1 -0.000001392 0.000000935 0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008233 RMS 0.000002432 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 0.000006046 RMS 0.000001360 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 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 DE= -4.32D-04 DEPred=-4.33D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4090D-02 4.8509D-01 Trust test= 9.98D-01 RLast= 1.62D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00041 0.00203 0.00262 0.00420 0.00449 Eigenvalues --- 0.00511 0.00574 0.00726 0.00953 0.01010 Eigenvalues --- 0.01372 0.01414 0.01683 0.01780 0.01818 Eigenvalues --- 0.01870 0.01881 0.01952 0.02012 0.02080 Eigenvalues --- 0.02139 0.02155 0.02207 0.02253 0.02291 Eigenvalues --- 0.02374 0.02463 0.02507 0.02624 0.02692 Eigenvalues --- 0.02967 0.03096 0.03397 0.03891 0.04413 Eigenvalues --- 0.04529 0.04680 0.04715 0.05157 0.05385 Eigenvalues --- 0.05493 0.05612 0.06055 0.06336 0.06661 Eigenvalues --- 0.07320 0.07605 0.07748 0.08146 0.10146 Eigenvalues --- 0.10699 0.12090 0.12392 0.13432 0.13990 Eigenvalues --- 0.14193 0.14301 0.14642 0.14898 0.15050 Eigenvalues --- 0.15180 0.15674 0.15726 0.15960 0.16037 Eigenvalues --- 0.16212 0.16979 0.18335 0.19244 0.19521 Eigenvalues --- 0.20304 0.20531 0.20691 0.21131 0.21476 Eigenvalues --- 0.21707 0.22251 0.22449 0.23055 0.23171 Eigenvalues --- 0.23876 0.24220 0.24480 0.25591 0.26374 Eigenvalues --- 0.26665 0.27420 0.28088 0.28529 0.29371 Eigenvalues --- 0.29749 0.30867 0.32405 0.33155 0.33583 Eigenvalues --- 0.33924 0.34182 0.34262 0.34545 0.34841 Eigenvalues --- 0.35124 0.35343 0.35425 0.35527 0.35647 Eigenvalues --- 0.35657 0.35837 0.35974 0.36355 0.36651 Eigenvalues --- 0.36700 0.37442 0.37801 0.38883 0.39594 Eigenvalues --- 0.40840 0.41905 0.42234 0.42617 0.43516 Eigenvalues --- 0.43907 0.44901 0.45799 0.46026 0.47023 Eigenvalues --- 0.47872 0.48505 0.49366 0.49504 0.50298 Eigenvalues --- 0.50750 0.52046 0.52781 0.53368 0.57937 Eigenvalues --- 0.59495 0.63223 1.22391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 RFO step: Lambda=-9.20593696D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.11349 0.00003 0.88648 Iteration 1 RMS(Cart)= 0.00010405 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56101 0.00000 -0.00001 0.00000 -0.00001 2.56100 R4 2.53954 0.00000 0.00001 -0.00001 0.00000 2.53954 R5 2.65227 0.00000 0.00002 0.00002 0.00004 2.65231 R6 1.83985 0.00000 0.00001 -0.00003 -0.00002 1.83983 R7 2.55527 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54129 0.00000 0.00000 0.00000 0.00001 2.54130 R9 2.73406 0.00000 0.00001 0.00004 0.00005 2.73411 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00001 0.00001 -0.00001 0.00000 2.49577 R13 2.46150 0.00000 -0.00001 0.00003 0.00002 2.46152 R14 2.60704 0.00000 0.00000 -0.00002 -0.00002 2.60702 R15 2.19147 -0.00001 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 -0.00001 0.00000 2.04187 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00002 0.00003 2.06082 R20 2.06056 0.00000 -0.00001 -0.00001 -0.00002 2.06054 R21 2.95554 0.00000 -0.00001 0.00003 0.00002 2.95556 R22 2.88413 0.00001 0.00001 0.00003 0.00004 2.88417 R23 2.90165 0.00000 0.00000 -0.00003 -0.00003 2.90162 R24 2.84665 0.00000 0.00001 0.00003 0.00004 2.84669 R25 2.06409 0.00000 -0.00001 -0.00001 -0.00001 2.06408 R26 2.06347 0.00000 0.00001 -0.00001 0.00000 2.06347 R27 2.06442 0.00000 -0.00001 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 -0.00001 -0.00001 2.06411 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04040 0.00000 0.00000 0.00001 0.00001 2.04042 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64570 0.00000 0.00001 0.00001 0.00001 2.64572 R34 2.64488 0.00001 0.00001 0.00001 0.00002 2.64490 R35 2.61839 0.00000 0.00001 0.00001 0.00002 2.61841 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00001 0.00001 2.04828 R39 2.64360 0.00000 0.00001 0.00002 0.00003 2.64363 R40 2.61948 0.00000 0.00000 -0.00002 -0.00002 2.61946 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R43 2.63363 0.00000 0.00000 0.00003 0.00003 2.63367 R44 2.63581 0.00000 0.00001 0.00000 0.00000 2.63581 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61580 0.00000 0.00001 0.00002 0.00003 2.61583 R51 2.04737 0.00000 0.00000 -0.00001 -0.00001 2.04736 A1 1.56299 0.00000 0.00000 -0.00001 -0.00001 1.56297 A2 1.86270 0.00000 -0.00002 0.00001 -0.00001 1.86269 A3 1.91280 0.00000 0.00000 0.00001 0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 -0.00001 0.00000 -0.00001 2.25741 A6 1.78777 0.00000 0.00000 -0.00001 -0.00002 1.78775 A7 1.78553 0.00000 -0.00001 0.00001 0.00000 1.78553 A8 1.95815 0.00000 0.00001 -0.00001 -0.00001 1.95814 A9 2.00963 0.00000 0.00001 0.00000 0.00001 2.00964 A10 2.12254 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 -0.00001 0.00001 0.00000 2.15101 A12 1.92903 0.00000 0.00000 -0.00001 -0.00001 1.92902 A13 2.14427 0.00000 0.00001 -0.00003 -0.00002 2.14425 A14 2.20986 0.00000 -0.00001 0.00004 0.00003 2.20990 A15 1.95463 0.00000 0.00000 0.00001 0.00001 1.95464 A16 1.90237 0.00000 -0.00001 0.00002 0.00001 1.90238 A17 1.85872 0.00000 0.00001 0.00001 0.00002 1.85874 A18 1.93049 0.00000 0.00000 0.00003 0.00004 1.93053 A19 1.91784 0.00000 0.00002 -0.00005 -0.00003 1.91781 A20 1.89767 0.00000 -0.00002 -0.00002 -0.00004 1.89763 A21 1.91446 0.00000 -0.00001 -0.00001 -0.00002 1.91444 A22 1.92938 0.00000 -0.00001 -0.00002 -0.00004 1.92934 A23 1.86881 0.00000 0.00001 0.00002 0.00003 1.86884 A24 1.91554 0.00000 -0.00001 -0.00001 -0.00001 1.91552 A25 1.90775 0.00000 0.00000 0.00002 0.00002 1.90777 A26 1.92730 0.00000 0.00002 0.00001 0.00003 1.92733 A27 1.94351 0.00000 -0.00001 -0.00002 -0.00003 1.94347 A28 1.92678 0.00000 0.00001 0.00000 0.00001 1.92679 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91506 0.00000 -0.00002 0.00004 0.00002 1.91507 A31 1.90270 0.00000 0.00002 0.00000 0.00001 1.90271 A32 1.88973 0.00000 0.00000 -0.00002 -0.00002 1.88971 A33 1.92199 0.00000 0.00000 0.00002 0.00003 1.92201 A34 1.92620 0.00000 0.00000 -0.00005 -0.00004 1.92616 A35 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92852 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00002 0.00002 1.89612 A38 1.89121 0.00000 0.00000 0.00001 0.00001 1.89122 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14497 0.00000 -0.00001 -0.00004 -0.00005 2.14492 A41 2.15354 0.00000 0.00001 0.00004 0.00005 2.15359 A42 1.92600 0.00000 0.00000 0.00001 0.00002 1.92602 A43 2.11041 0.00000 0.00001 0.00001 0.00003 2.11044 A44 2.24655 0.00000 -0.00002 -0.00002 -0.00004 2.24651 A45 1.99294 0.00000 -0.00001 0.00000 0.00000 1.99294 A46 2.08170 0.00000 0.00000 -0.00002 -0.00001 2.08169 A47 2.20849 0.00000 0.00000 0.00001 0.00002 2.20851 A48 2.11361 0.00000 0.00000 0.00003 0.00003 2.11364 A49 2.09042 0.00000 0.00000 -0.00003 -0.00003 2.09039 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00001 2.07673 A54 2.08832 0.00000 0.00000 -0.00001 -0.00001 2.08831 A55 2.09986 0.00000 0.00000 -0.00002 -0.00002 2.09984 A56 2.09496 0.00000 0.00000 0.00002 0.00003 2.09499 A57 2.09193 0.00000 0.00000 0.00006 0.00005 2.09198 A58 2.09360 0.00000 0.00000 -0.00006 -0.00006 2.09353 A59 2.09766 0.00000 0.00000 0.00001 0.00001 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08857 A61 2.09480 0.00000 0.00000 0.00001 0.00001 2.09481 A62 2.09981 0.00000 -0.00001 0.00000 -0.00001 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 -0.00001 -0.00001 2.08480 A65 2.09220 0.00000 0.00000 0.00000 0.00001 2.09221 A66 2.09878 0.00000 -0.00001 0.00000 -0.00001 2.09877 A67 2.13993 0.00000 0.00001 0.00003 0.00003 2.13996 A68 2.04403 0.00000 0.00000 -0.00003 -0.00003 2.04400 A69 2.09314 0.00000 0.00000 0.00002 0.00002 2.09316 A70 2.08839 0.00000 0.00000 0.00001 0.00001 2.08840 A71 2.10164 0.00000 0.00000 -0.00003 -0.00003 2.10160 A72 2.06965 0.00000 -0.00001 -0.00001 -0.00002 2.06963 A73 2.07589 0.00000 0.00000 0.00002 0.00002 2.07590 A74 2.13765 0.00000 0.00001 -0.00001 0.00000 2.13765 A75 2.06252 0.00000 -0.00001 0.00000 -0.00001 2.06252 A76 2.10151 0.00000 0.00001 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00001 0.00001 2.08143 A79 2.11877 0.00000 0.00000 -0.00001 0.00000 2.11876 A80 2.08300 0.00000 -0.00001 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 -0.00001 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00001 0.00001 2.14762 A84 3.14092 0.00000 0.00002 -0.00004 -0.00002 3.14089 A85 3.14258 0.00000 0.00000 -0.00002 -0.00003 3.14256 D1 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00007 D2 3.12818 0.00000 -0.00007 0.00003 -0.00003 3.12814 D3 0.00817 0.00000 0.00001 0.00004 0.00005 0.00823 D4 -3.11229 0.00000 -0.00002 -0.00007 -0.00009 -3.11238 D5 1.24833 0.00000 -0.00002 -0.00008 -0.00009 1.24824 D6 -0.86633 0.00000 0.00000 -0.00004 -0.00004 -0.86637 D7 -2.96652 0.00000 -0.00002 -0.00005 -0.00007 -2.96659 D8 0.00555 0.00000 0.00000 0.00007 0.00007 0.00562 D9 3.08557 0.00000 -0.00005 0.00012 0.00007 3.08564 D10 -0.00682 0.00000 -0.00001 -0.00005 -0.00005 -0.00688 D11 3.14109 0.00000 0.00002 -0.00004 -0.00002 3.14107 D12 -3.08012 0.00000 0.00004 -0.00010 -0.00005 -3.08017 D13 0.06779 0.00000 0.00007 -0.00009 -0.00001 0.06777 D14 -1.59138 0.00000 0.00005 -0.00010 -0.00005 -1.59143 D15 2.54995 0.00000 0.00006 -0.00017 -0.00011 2.54984 D16 0.50552 0.00000 0.00007 -0.00015 -0.00008 0.50544 D17 1.47519 0.00000 -0.00001 -0.00005 -0.00006 1.47513 D18 -0.66667 0.00000 0.00000 -0.00011 -0.00012 -0.66679 D19 -2.71110 0.00000 0.00002 -0.00010 -0.00008 -2.71119 D20 -0.00270 0.00000 0.00001 -0.00008 -0.00007 -0.00277 D21 3.13199 0.00000 0.00002 0.00008 0.00010 3.13209 D22 -0.00120 0.00000 -0.00001 0.00006 0.00004 -0.00116 D23 -3.13577 0.00000 -0.00002 -0.00011 -0.00013 -3.13590 D24 0.00475 0.00000 0.00001 0.00000 0.00001 0.00476 D25 3.13973 0.00000 -0.00002 -0.00001 -0.00003 3.13971 D26 -0.00820 0.00000 0.00001 0.00006 0.00007 -0.00813 D27 -3.13630 0.00000 0.00006 -0.00003 0.00003 -3.13627 D28 0.01491 0.00000 0.00000 -0.00003 -0.00003 0.01488 D29 -3.13694 0.00000 -0.00001 -0.00002 -0.00004 -3.13697 D30 0.94369 0.00000 -0.00001 0.00010 0.00008 0.94377 D31 3.06667 0.00000 -0.00004 0.00005 0.00002 3.06669 D32 -1.10038 0.00000 -0.00002 0.00008 0.00005 -1.10033 D33 3.06950 0.00000 -0.00003 0.00015 0.00013 3.06963 D34 -1.09070 0.00000 -0.00005 0.00011 0.00006 -1.09065 D35 1.02543 0.00000 -0.00004 0.00013 0.00010 1.02552 D36 -1.11836 0.00000 -0.00004 0.00011 0.00008 -1.11829 D37 1.00462 0.00000 -0.00006 0.00007 0.00001 1.00463 D38 3.12075 0.00000 -0.00004 0.00009 0.00005 3.12079 D39 -1.03818 0.00000 0.00000 -0.00004 -0.00004 -1.03822 D40 1.09357 0.00000 -0.00003 -0.00001 -0.00003 1.09354 D41 -3.12667 0.00000 -0.00002 -0.00003 -0.00004 -3.12671 D42 3.13098 0.00000 0.00002 0.00000 0.00002 3.13100 D43 -1.02045 0.00000 0.00000 0.00003 0.00003 -1.02042 D44 1.04250 0.00000 0.00001 0.00001 0.00002 1.04251 D45 1.02665 0.00000 0.00001 -0.00002 -0.00001 1.02664 D46 -3.12478 0.00000 -0.00001 0.00001 0.00000 -3.12479 D47 -1.06184 0.00000 0.00000 -0.00001 -0.00001 -1.06185 D48 -0.03069 0.00000 -0.00005 0.00000 -0.00004 -0.03073 D49 -3.13925 0.00000 0.00000 0.00002 0.00002 -3.13923 D50 2.04200 0.00000 -0.00005 0.00001 -0.00004 2.04195 D51 -1.06656 0.00000 0.00000 0.00002 0.00002 -1.06654 D52 -2.13221 0.00000 -0.00004 0.00001 -0.00003 -2.13224 D53 1.04242 0.00000 0.00000 0.00003 0.00003 1.04245 D54 1.00526 0.00000 -0.00001 0.00026 0.00025 1.00551 D55 3.10225 0.00000 -0.00001 0.00025 0.00024 3.10250 D56 -1.08952 0.00000 -0.00001 0.00022 0.00021 -1.08931 D57 -1.13326 0.00000 0.00000 0.00025 0.00025 -1.13301 D58 0.96374 0.00000 0.00000 0.00024 0.00024 0.96398 D59 3.05515 0.00000 0.00000 0.00021 0.00021 3.05536 D60 3.08315 0.00000 -0.00001 0.00026 0.00025 3.08341 D61 -1.10304 0.00000 0.00000 0.00025 0.00025 -1.10279 D62 0.98837 0.00000 0.00000 0.00022 0.00022 0.98859 D63 2.36815 0.00000 0.00014 -0.00014 0.00000 2.36815 D64 -0.78816 0.00000 0.00009 -0.00004 0.00005 -0.78811 D65 -1.76662 0.00000 0.00012 -0.00015 -0.00003 -1.76665 D66 1.36025 0.00000 0.00007 -0.00005 0.00002 1.36027 D67 0.30816 0.00000 0.00014 -0.00015 -0.00001 0.30815 D68 -2.84815 0.00000 0.00008 -0.00004 0.00004 -2.84811 D69 -0.01461 0.00000 -0.00001 -0.00002 -0.00003 -0.01463 D70 3.13812 0.00000 0.00001 -0.00003 -0.00002 3.13810 D71 3.10375 0.00000 0.00003 0.00010 0.00013 3.10388 D72 -0.02670 0.00000 0.00004 0.00010 0.00014 -0.02657 D73 2.83205 0.00000 0.00012 -0.00004 0.00008 2.83213 D74 -0.30775 0.00000 0.00012 -0.00002 0.00010 -0.30765 D75 -0.32119 0.00000 0.00011 -0.00004 0.00007 -0.32112 D76 2.82219 0.00000 0.00011 -0.00001 0.00010 2.82229 D77 3.13161 0.00000 -0.00001 0.00002 0.00002 3.13163 D78 -0.02915 0.00000 0.00001 -0.00003 -0.00003 -0.02917 D79 -0.01176 0.00000 -0.00001 0.00000 -0.00001 -0.01177 D80 3.11067 0.00000 0.00000 -0.00005 -0.00005 3.11062 D81 -3.13524 0.00000 0.00001 0.00008 0.00009 -3.13516 D82 0.00038 0.00000 0.00001 0.00004 0.00005 0.00043 D83 0.00810 0.00000 0.00001 0.00010 0.00011 0.00822 D84 -3.13946 0.00000 0.00001 0.00007 0.00008 -3.13938 D85 0.00727 0.00000 0.00000 -0.00009 -0.00009 0.00718 D86 3.13906 0.00000 -0.00001 -0.00009 -0.00010 3.13896 D87 -3.11540 0.00000 -0.00001 -0.00004 -0.00005 -3.11545 D88 0.01639 0.00000 -0.00002 -0.00004 -0.00006 0.01633 D89 3.13871 0.00000 0.00002 -0.00001 0.00001 3.13873 D90 0.00095 0.00000 0.00001 0.00009 0.00009 0.00105 D91 0.00690 0.00000 0.00003 -0.00001 0.00002 0.00692 D92 -3.13086 0.00000 0.00002 0.00008 0.00010 -3.13076 D93 3.14088 0.00000 -0.00002 0.00011 0.00009 3.14096 D94 0.00210 0.00000 -0.00002 0.00005 0.00004 0.00214 D95 -0.00455 0.00000 -0.00001 0.00001 0.00000 -0.00455 D96 3.13986 0.00000 0.00000 -0.00004 -0.00005 3.13981 D97 -0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00015 D98 -3.13564 0.00000 -0.00001 -0.00007 -0.00008 -3.13571 D99 3.13873 0.00000 0.00000 -0.00005 -0.00006 3.13867 D100 0.00313 0.00000 -0.00001 -0.00002 -0.00003 0.00311 D101 -3.10889 0.00000 0.00002 0.00000 0.00003 -3.10886 D102 0.02624 0.00000 0.00002 0.00003 0.00005 0.02630 D103 0.00144 0.00000 -0.00002 -0.00001 -0.00003 0.00141 D104 3.13657 0.00000 -0.00002 0.00002 0.00000 3.13657 D105 -0.02327 0.00000 -0.00002 -0.00005 -0.00008 -0.02335 D106 3.10761 0.00000 -0.00002 -0.00006 -0.00008 3.10753 D107 -3.13280 0.00000 0.00002 -0.00004 -0.00002 -3.13282 D108 -0.00192 0.00000 0.00002 -0.00005 -0.00002 -0.00195 D109 3.13969 0.00000 0.00000 -0.00001 -0.00002 3.13967 D110 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D111 0.00462 0.00000 -0.00001 -0.00004 -0.00005 0.00457 D112 -3.13509 0.00000 0.00000 0.00003 0.00003 -3.13506 D113 -3.14073 0.00000 0.00002 0.00002 0.00005 -3.14068 D114 0.00000 0.00000 0.00001 0.00007 0.00009 0.00008 D115 -0.00103 0.00000 0.00002 -0.00005 -0.00003 -0.00106 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13970 D117 0.00058 0.00000 -0.00002 -0.00001 -0.00002 0.00056 D118 3.14122 0.00000 -0.00001 0.00003 0.00002 3.14124 D119 -3.14014 0.00000 -0.00001 -0.00006 -0.00006 -3.14020 D120 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D121 3.13198 0.00000 0.00000 0.00005 0.00005 3.13203 D122 0.00091 0.00000 0.00000 0.00006 0.00005 0.00097 D123 -0.00867 0.00000 -0.00001 0.00001 0.00000 -0.00867 D124 -3.13974 0.00000 -0.00001 0.00002 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000558 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.772588D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992021 7.926376 6.673743 2 9 0 -2.014845 10.809318 2.836266 3 9 0 2.403621 9.481230 -0.007313 4 8 0 1.073347 8.394718 4.462050 5 7 0 1.118685 11.163884 5.087757 6 7 0 2.143208 10.900853 5.930130 7 7 0 2.713701 12.533439 4.472591 8 7 0 -0.509803 7.358198 6.485133 9 7 0 3.787437 4.284426 11.983273 10 6 0 3.070783 11.746682 5.522175 11 6 0 1.479506 12.132356 4.227319 12 6 0 -0.105602 10.394817 5.142206 13 6 0 -0.065283 9.168621 4.189063 14 6 0 -1.364253 8.316322 4.369071 15 6 0 -1.369553 7.100422 3.431397 16 6 0 -1.497227 7.857280 5.797652 17 6 0 -2.208326 7.236737 8.038681 18 6 0 -0.889743 7.008706 7.764480 19 6 0 2.997211 4.747411 11.271911 20 6 0 0.110829 6.432095 8.681688 21 6 0 -0.107414 6.402975 10.064319 22 6 0 0.833304 5.848522 10.917271 23 6 0 2.017820 5.319810 10.391917 24 6 0 2.251698 5.351928 9.013030 25 6 0 1.301753 5.905290 8.168737 26 6 0 0.057835 9.654003 2.747312 27 6 0 1.183284 9.331010 1.991419 28 6 0 1.306182 9.807512 0.696353 29 6 0 0.343112 10.607184 0.103561 30 6 0 -0.785314 10.935860 0.846400 31 6 0 -0.906426 10.458275 2.139982 32 1 0 4.037311 11.802378 6.002459 33 1 0 0.820259 12.508902 3.458481 34 1 0 0.916377 7.957472 5.317658 35 1 0 -2.220438 8.951954 4.132505 36 1 0 -2.756549 7.023305 8.944075 37 1 0 -1.010371 6.831637 10.485063 38 1 0 0.659116 5.831420 11.986948 39 1 0 3.170820 4.943147 8.609127 40 1 0 1.476996 5.926986 7.099659 41 1 0 1.959054 8.713474 2.423574 42 1 0 0.474413 10.962715 -0.911130 43 1 0 -1.570694 11.558156 0.434428 44 1 0 -0.944994 11.045689 4.895109 45 1 0 -0.214787 10.059132 6.173879 46 1 0 -0.487762 6.482410 3.612628 47 1 0 -2.263882 6.495642 3.598267 48 1 0 -1.361738 7.422324 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898210 0.000000 3 F 8.727373 5.419650 0.000000 4 O 4.651682 4.243866 4.788042 0.000000 5 N 5.467607 3.874783 5.517438 2.839339 0.000000 6 N 5.980891 5.183607 6.110349 3.095250 1.352193 7 N 7.656721 5.292382 5.429703 4.451954 2.190476 8 N 2.553391 5.243054 7.426114 2.770127 4.368968 9 N 9.349651 12.645491 13.141381 8.990527 10.099373 10 C 7.257991 5.827209 6.012705 4.043424 2.083040 11 C 6.608315 3.986972 5.080803 3.766962 1.344799 12 C 4.095146 3.022314 5.800723 2.419283 1.446827 13 C 4.035171 2.884916 4.878810 1.403540 2.488073 14 C 2.848368 2.997965 5.891233 2.440632 3.845790 15 C 3.718523 3.811364 5.632922 2.950458 5.044460 16 C 1.733990 4.213344 7.179934 2.946272 4.275579 17 C 1.718382 6.313944 9.541793 4.990248 5.932912 18 C 2.539960 6.324382 8.795476 4.084213 5.335180 19 C 8.192672 11.533756 12.246726 7.961049 9.107346 20 C 3.986527 7.605756 9.489618 4.752228 6.026769 21 C 4.705073 8.677494 10.826760 6.061901 6.995409 22 C 6.079319 9.900712 11.619337 6.943386 7.894159 23 C 6.761472 10.172755 11.207598 6.746140 7.943284 24 C 6.292586 9.281105 9.921734 5.599866 7.104247 25 C 4.975570 7.967721 8.991622 4.470900 6.097440 26 C 5.263381 2.374588 3.622226 2.357412 2.980407 27 C 6.428867 3.623147 2.346640 2.644381 3.598737 28 C 7.598843 4.075790 1.343867 4.028731 4.599927 29 C 7.840736 3.615038 2.350694 4.942133 5.074804 30 C 6.919862 2.342505 3.607503 4.794263 4.654709 31 C 5.595999 1.355225 4.064715 3.683717 3.645317 32 H 8.055155 6.902140 6.646355 4.771802 3.124537 33 H 6.772808 3.363562 4.866782 4.242372 2.133698 34 H 4.137089 4.783555 5.734898 0.973596 3.221004 35 H 2.846935 2.274271 6.228977 3.356804 4.117632 36 H 2.454667 7.224220 10.620551 6.052885 6.858063 37 H 4.433006 8.679574 11.347495 6.562147 7.241005 38 H 6.778627 10.754744 12.658069 7.960286 8.731850 39 H 7.115194 9.727744 9.768615 5.788867 7.436994 40 H 4.914376 7.362517 8.000022 3.634504 5.621499 41 H 6.572412 4.511624 2.587721 2.245321 3.715992 42 H 8.875011 4.501435 2.594903 5.985348 6.036737 43 H 7.357925 2.554771 4.505988 5.763682 5.389033 44 H 4.133277 2.332228 6.139584 3.359894 2.076019 45 H 3.537166 3.865572 6.737742 2.712917 2.044086 46 H 4.210319 4.653693 5.518785 2.610651 5.164579 47 H 3.469257 4.387536 6.610561 3.935696 5.954228 48 H 4.613290 3.478438 4.914559 3.343397 5.238542 6 7 8 9 10 6 N 0.000000 7 N 2.261685 0.000000 8 N 4.460594 6.420625 0.000000 9 N 9.117079 11.207563 7.625214 0.000000 10 C 1.319943 1.359456 5.745144 9.896699 0.000000 11 C 2.203785 1.320706 5.643374 11.272595 2.087477 12 C 2.435989 3.601466 3.344830 9.964579 3.472943 13 C 3.302934 4.373230 2.957561 9.972388 4.272996 14 C 4.628065 5.867240 2.475036 10.038534 5.724208 15 C 5.746862 6.875662 3.182911 10.375884 6.758377 16 C 4.746962 6.430720 1.302582 8.885655 6.005834 17 C 6.066925 8.062158 2.305047 7.760485 7.385214 18 C 5.264261 7.371840 1.379576 6.862648 6.569788 19 C 8.193216 10.340859 6.482947 1.159676 9.058403 20 C 5.627738 7.856070 2.463271 5.387986 6.854829 21 C 6.510586 8.764057 3.726250 4.831201 7.699819 22 C 7.218966 9.474065 4.871027 3.508513 8.300702 23 C 7.146419 9.357302 5.080045 2.595377 8.131900 24 C 6.348749 8.509004 4.247502 3.510043 7.331429 25 C 5.538507 7.719292 2.868310 4.832857 6.652490 26 C 4.004216 4.280346 4.423148 11.315709 4.599676 27 C 4.347333 4.330583 5.191531 11.492901 4.675934 28 C 5.411878 4.865364 6.542700 12.808422 5.492063 29 C 6.105366 5.330908 7.211646 13.891300 6.172522 30 C 5.867008 5.286268 6.683628 13.754330 6.114719 31 C 4.884810 4.780449 5.352394 12.531526 5.377492 32 H 2.098953 2.151020 6.376516 9.610004 1.080718 33 H 3.231882 2.148056 6.120412 12.211398 3.147169 34 H 3.247111 4.988386 1.938070 8.134167 4.363646 35 H 5.105984 6.106426 3.316804 10.932289 6.143184 36 H 6.937353 8.959877 3.347598 7.717638 8.244846 37 H 6.873936 9.084551 4.065375 5.634881 8.089730 38 H 8.036586 10.276377 5.828155 3.489928 9.088440 39 H 6.612660 8.656352 4.887823 3.492706 7.471771 40 H 5.152765 7.216381 2.524556 5.646753 6.236784 41 H 4.136964 4.400011 4.942498 10.693330 4.476340 42 H 7.042126 6.038712 8.286491 14.894338 6.981630 43 H 6.665423 5.967745 7.441517 14.662624 6.889414 44 H 3.260251 3.972149 4.039203 10.879001 4.124447 45 H 2.515562 4.194356 2.734768 9.116693 3.750668 46 H 5.640519 6.899555 3.003128 9.652780 6.634921 47 H 6.653263 7.873740 3.486372 10.574321 7.728745 48 H 6.077330 6.861462 4.185598 11.332974 6.940643 11 12 13 14 15 11 C 0.000000 12 C 2.523615 0.000000 13 C 3.342389 1.553597 0.000000 14 C 4.761216 2.549918 1.564014 0.000000 15 C 5.837036 3.921413 2.559809 1.535472 0.000000 16 C 5.440879 2.967376 2.521435 1.506401 2.487629 17 C 7.217595 4.773309 4.810859 3.917141 4.684996 18 C 6.661580 4.353958 4.257767 3.669308 4.360532 19 C 10.318291 8.893476 8.893408 8.911155 9.277874 20 C 7.362585 5.317700 5.263389 4.932022 5.495793 21 C 8.331548 6.337349 6.493782 6.138109 6.787863 22 C 9.201066 7.409569 7.556408 7.334726 7.903046 23 C 9.203414 7.604214 7.591314 7.529420 7.943155 24 C 8.335078 6.780182 6.573143 6.590075 6.879340 25 C 7.371753 5.594318 5.325028 5.230500 5.568358 26 C 3.217732 2.512178 1.526237 2.538076 3.004361 27 C 3.596461 3.566563 2.532771 3.629431 3.683210 28 C 4.231153 4.701454 3.806327 4.779512 4.687042 29 C 4.541246 5.063042 4.350584 5.133978 5.128849 30 C 4.241654 4.382772 3.849023 4.427908 4.661988 31 C 3.584996 3.107845 2.563096 3.125125 3.627315 32 H 3.130874 4.459259 5.201572 6.633056 7.612681 33 H 1.080511 2.856835 3.532055 4.814457 5.835037 34 H 4.351507 2.648750 1.924647 2.495970 3.085124 35 H 4.879912 2.752069 2.166758 1.092265 2.154931 36 H 8.142135 5.731389 5.869875 4.953891 5.685009 37 H 8.570675 6.485443 6.781909 6.303560 7.067917 38 H 10.029291 8.261953 8.512853 8.264430 8.883879 39 H 8.587521 7.243976 6.918378 7.065640 7.216489 40 H 6.837907 5.128134 4.621515 4.608442 4.789149 41 H 3.895152 3.805348 2.724344 3.871312 3.833701 42 H 5.364879 6.107521 5.433416 6.185840 6.097135 43 H 4.900964 5.065869 4.698237 5.102306 5.375284 44 H 2.739524 1.090537 2.189926 2.811039 4.229401 45 H 3.310285 1.090392 2.180563 2.759708 4.196267 46 H 6.014140 4.218126 2.779658 2.168796 1.091942 47 H 6.795676 4.716512 3.511082 2.172176 1.092442 48 H 5.800123 4.242775 2.824078 2.173764 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431655 0.000000 18 C 2.226551 1.365959 0.000000 19 C 7.735552 6.614237 5.702976 0.000000 20 C 3.596479 2.537594 1.474752 4.228311 0.000000 21 C 4.717100 3.035160 2.503638 3.719929 1.400053 22 C 5.973021 4.411908 3.775580 2.453714 2.420818 23 C 6.316769 5.203137 4.267284 1.435701 2.792611 24 C 5.538040 4.938995 3.764630 2.454337 2.420716 25 C 4.155310 3.756371 2.486686 3.720880 1.399622 26 C 3.866653 6.243176 5.750433 10.265640 6.752801 27 C 4.883076 7.242815 6.558870 10.508437 7.369774 28 C 6.138873 8.536418 7.912890 11.845110 8.751450 29 C 6.585704 8.990877 8.553284 12.888492 9.543039 30 C 5.873617 8.212027 7.955708 12.700224 9.081779 31 C 4.526894 6.846013 6.598090 11.456198 7.748474 32 H 6.799768 7.999953 7.096469 8.866876 7.171852 33 H 5.699126 7.612245 7.191515 11.226288 8.044424 34 H 2.462908 4.205614 3.185775 7.077251 3.780526 35 H 2.119919 4.266183 4.328765 9.791484 5.699084 36 H 3.490184 1.079741 2.208307 6.610920 2.939427 37 H 4.822944 2.753904 2.729006 4.585177 2.160760 38 H 6.860124 5.077987 4.649107 2.674517 3.403847 39 H 6.179581 5.875472 4.633372 2.675607 3.403789 40 H 3.777203 4.022289 2.685808 4.594576 2.150433 41 H 4.905440 7.146833 6.288653 9.751948 6.912641 42 H 7.651068 10.058783 9.631268 13.907588 10.615124 43 H 6.516598 8.769601 8.653951 13.590550 9.855015 44 H 3.359389 5.097663 4.953139 9.791470 6.061204 45 H 2.575723 3.926524 3.505806 8.032511 4.421598 46 H 2.771934 4.808253 4.204338 8.591849 5.104529 47 H 2.697984 4.502176 4.416880 9.466796 5.611102 48 H 3.440294 5.717101 5.413327 10.251127 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.407734 1.399504 0.000000 24 C 2.788426 2.425815 1.398949 0.000000 25 C 2.413850 2.788746 2.407917 1.386158 0.000000 26 C 8.008438 9.046064 9.003708 7.910759 6.707611 27 C 8.683951 9.587546 9.346365 8.141107 7.064620 28 C 10.067170 10.971070 10.707467 9.482265 8.429940 29 C 10.821047 11.824613 11.688081 10.518511 9.384768 30 C 10.294495 11.398394 11.424293 10.348797 9.125739 31 C 8.937505 10.065648 10.151328 9.126189 7.870935 32 H 7.926601 8.358794 8.085132 7.338955 6.852130 33 H 9.043230 9.999719 10.059310 9.171931 8.125641 34 H 5.098568 5.984165 5.823962 4.714628 3.533924 35 H 6.793274 8.061617 8.386628 7.535231 6.162724 36 H 2.942392 4.261532 5.271881 5.280226 4.280295 37 H 1.084485 2.133649 3.385888 3.872662 3.401382 38 H 2.147264 1.083901 2.156836 3.407406 3.872618 39 H 3.872403 3.407524 2.156299 1.083986 2.147806 40 H 3.395015 3.872293 3.391181 2.142858 1.083563 41 H 8.245585 9.034276 8.661114 7.403146 6.428440 42 H 11.899169 12.891658 12.727268 11.538138 10.426218 43 H 11.020521 12.176581 12.286007 11.257014 10.001270 44 H 6.998362 8.151032 8.472240 7.719782 6.495246 45 H 5.339900 6.428646 6.725886 6.025122 4.851160 46 H 6.463381 7.450157 7.320406 6.160112 4.928851 47 H 6.816801 7.973653 8.115986 7.142703 5.826789 48 H 7.844971 8.947033 8.939249 7.825539 6.543431 26 27 28 29 30 26 C 0.000000 27 C 1.393676 0.000000 28 C 2.405903 1.385408 0.000000 29 C 2.824775 2.428686 1.385057 0.000000 30 C 2.442852 2.786035 2.381184 1.390389 0.000000 31 C 1.394813 2.379009 2.720881 2.393853 1.384237 32 H 5.572048 5.508318 6.292322 7.062053 7.112911 33 H 3.039325 3.518957 3.893967 3.885832 3.446055 34 H 3.197185 3.608561 4.993101 5.876770 5.635486 35 H 2.757202 4.038968 4.997617 5.054105 4.098043 36 H 7.296657 8.317885 9.606379 10.030293 9.206856 37 H 8.305396 9.121456 10.490047 11.129342 10.478507 38 H 10.017213 10.603418 11.987724 12.811037 12.339104 39 H 8.139024 8.185212 9.473696 10.602920 10.574665 40 H 5.903186 6.145549 7.489325 8.493253 8.325271 41 H 2.145701 1.081632 2.146265 3.402920 3.867562 42 H 3.907744 3.404372 2.147169 1.083162 2.162532 43 H 3.409888 3.868953 3.377836 2.162515 1.083418 44 H 2.748725 3.987619 4.922441 4.981007 4.053345 45 H 3.461187 4.469646 5.690338 6.120488 5.429198 46 H 3.332484 3.679026 4.772756 5.478838 5.251074 47 H 4.011202 4.743862 5.668769 5.992843 5.429040 48 H 2.669257 3.205811 3.958209 4.273983 3.879777 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987466 4.161781 0.000000 34 H 4.435567 4.999248 4.917448 0.000000 35 H 2.822371 7.126084 4.727793 3.497598 0.000000 36 H 7.843319 8.811877 8.542662 5.245374 5.211363 37 H 9.099652 8.383382 9.217125 5.628670 6.805512 38 H 10.991880 9.103771 10.832796 7.004691 8.928708 39 H 9.428171 7.388814 9.449600 5.000243 8.073186 40 H 7.128231 6.502253 7.550570 2.759111 5.623652 41 H 3.366857 5.164193 4.095504 3.167718 4.521667 42 H 3.386807 7.822850 4.647990 6.929980 6.061653 43 H 2.135394 7.906474 3.970576 6.557163 4.570584 44 H 2.817316 5.159667 2.705736 3.630473 2.567499 45 H 4.112178 4.598764 3.800800 2.535670 3.068499 46 H 4.260454 7.381710 6.168734 2.656039 3.061223 47 H 4.435284 8.581761 6.759494 3.899654 2.514113 48 H 3.079878 7.835905 5.637468 3.749814 2.474194 36 37 38 39 40 36 H 0.000000 37 H 2.336775 0.000000 38 H 4.727201 2.458308 0.000000 39 H 6.290703 4.956601 4.302018 0.000000 40 H 4.746229 4.297249 4.956173 2.472947 0.000000 41 H 8.222561 8.794680 10.072447 7.344713 5.464675 42 H 11.094284 12.212436 13.882532 11.581930 9.515066 43 H 9.715206 11.120666 13.085422 11.535424 9.242500 44 H 5.987941 7.000721 8.947399 8.244688 6.076776 45 H 4.832265 5.443894 7.240788 6.600459 4.560025 46 H 5.819303 6.901119 8.477520 6.381188 4.040812 47 H 5.394332 7.008006 8.908147 7.553472 5.155317 48 H 6.715010 8.126523 9.937869 8.086848 5.700652 41 42 43 44 45 41 H 0.000000 42 H 4.287597 0.000000 43 H 4.950559 2.519432 0.000000 44 H 4.470034 5.977793 4.533409 0.000000 45 H 4.538850 7.175571 6.084970 1.772499 0.000000 46 H 3.518296 6.439200 6.085794 4.762073 4.407659 47 H 4.912420 6.912862 6.009945 4.911639 4.850879 48 H 3.563147 5.175693 4.578631 4.426034 4.754339 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.774213 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321898 0.0729778 0.0655220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5237215678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4812681833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000037 -0.000003 -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 5.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3085 744. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2953 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 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 0.000002394 -0.000004450 0.000000262 2 9 0.000001203 0.000001824 0.000002776 3 9 -0.000000325 -0.000001488 -0.000004216 4 8 -0.000001671 0.000013034 -0.000017786 5 7 -0.000008788 -0.000013078 0.000000455 6 7 -0.000003751 0.000013121 -0.000000564 7 7 0.000005870 0.000004212 0.000001868 8 7 -0.000015205 0.000005474 -0.000022016 9 7 -0.000002122 -0.000002160 -0.000006186 10 6 0.000004518 -0.000016756 -0.000008157 11 6 -0.000005528 -0.000005336 0.000009219 12 6 0.000005309 0.000005990 -0.000005146 13 6 -0.000002953 -0.000000409 0.000001401 14 6 0.000013050 0.000005928 0.000007656 15 6 -0.000010589 -0.000003779 0.000004971 16 6 0.000010770 0.000004452 0.000001214 17 6 -0.000003943 0.000004563 0.000011916 18 6 0.000002103 0.000001561 0.000003281 19 6 -0.000005013 -0.000002171 0.000009139 20 6 0.000002759 -0.000000319 0.000002772 21 6 0.000005830 0.000000153 -0.000004092 22 6 -0.000002539 -0.000003460 -0.000002024 23 6 0.000009839 0.000000285 -0.000011801 24 6 -0.000000577 0.000001903 0.000008996 25 6 -0.000008924 -0.000004030 0.000001162 26 6 0.000012542 -0.000004334 -0.000005008 27 6 -0.000007335 -0.000002551 0.000008080 28 6 -0.000002472 0.000006832 0.000008335 29 6 -0.000000141 -0.000002518 -0.000001740 30 6 -0.000000412 -0.000005575 0.000007734 31 6 -0.000000928 0.000003919 0.000000065 32 1 0.000001168 0.000001916 0.000001439 33 1 0.000002821 0.000003780 -0.000001722 34 1 -0.000003230 -0.000007219 0.000010699 35 1 -0.000001061 0.000004958 -0.000001574 36 1 -0.000000169 -0.000000856 -0.000002964 37 1 -0.000000396 -0.000000494 0.000000619 38 1 0.000002193 -0.000004227 -0.000003884 39 1 -0.000001155 -0.000001778 0.000000345 40 1 -0.000000416 -0.000002368 -0.000006369 41 1 -0.000001602 -0.000000044 0.000002305 42 1 0.000000004 0.000003244 -0.000000015 43 1 -0.000002886 0.000003845 0.000000706 44 1 0.000008619 -0.000003489 -0.000001892 45 1 0.000003088 0.000002338 0.000004916 46 1 0.000001288 0.000000660 -0.000001278 47 1 -0.000000048 -0.000001213 -0.000001885 48 1 -0.000001190 0.000000109 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022016 RMS 0.000005834 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 0.000019580 RMS 0.000003752 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 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 DE= 8.78D-09 DEPred=-1.77D-09 R=-4.95D+00 Trust test=-4.95D+00 RLast= 9.96D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00153 0.00242 0.00380 0.00424 0.00456 Eigenvalues --- 0.00517 0.00621 0.00814 0.00999 0.01196 Eigenvalues --- 0.01383 0.01542 0.01642 0.01770 0.01813 Eigenvalues --- 0.01877 0.01950 0.01967 0.02065 0.02109 Eigenvalues --- 0.02137 0.02181 0.02244 0.02279 0.02337 Eigenvalues --- 0.02384 0.02465 0.02516 0.02622 0.02715 Eigenvalues --- 0.03081 0.03278 0.03543 0.04077 0.04362 Eigenvalues --- 0.04632 0.04711 0.04889 0.05027 0.05172 Eigenvalues --- 0.05537 0.05622 0.05938 0.06294 0.06338 Eigenvalues --- 0.07349 0.07532 0.07851 0.08116 0.10024 Eigenvalues --- 0.10827 0.12256 0.13036 0.13628 0.14076 Eigenvalues --- 0.14217 0.14562 0.14629 0.14942 0.15064 Eigenvalues --- 0.15268 0.15686 0.15792 0.15961 0.16144 Eigenvalues --- 0.16208 0.16995 0.18154 0.18978 0.19368 Eigenvalues --- 0.20214 0.20623 0.20698 0.21256 0.21565 Eigenvalues --- 0.21936 0.22171 0.22640 0.23085 0.23258 Eigenvalues --- 0.24010 0.24332 0.24814 0.25004 0.26209 Eigenvalues --- 0.27268 0.27800 0.28316 0.28923 0.29638 Eigenvalues --- 0.29924 0.31304 0.32408 0.33280 0.33667 Eigenvalues --- 0.33951 0.34053 0.34254 0.34549 0.34792 Eigenvalues --- 0.34963 0.35195 0.35393 0.35457 0.35612 Eigenvalues --- 0.35747 0.35818 0.35862 0.36323 0.36548 Eigenvalues --- 0.36795 0.37445 0.37959 0.39184 0.39788 Eigenvalues --- 0.40535 0.41342 0.41907 0.42687 0.43528 Eigenvalues --- 0.44111 0.44705 0.45831 0.46185 0.47642 Eigenvalues --- 0.47840 0.48714 0.49286 0.49697 0.50277 Eigenvalues --- 0.50712 0.51983 0.52809 0.53276 0.58392 Eigenvalues --- 0.59887 0.63060 1.22212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 RFO step: Lambda=-7.14740552D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02404 0.10989 0.00003 0.86604 Iteration 1 RMS(Cart)= 0.00015170 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53954 0.00000 0.00001 0.00000 0.00001 2.53955 R5 2.65231 -0.00001 -0.00002 0.00000 -0.00002 2.65229 R6 1.83983 0.00001 0.00003 0.00000 0.00003 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73411 -0.00002 -0.00004 0.00000 -0.00004 2.73407 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46152 -0.00002 -0.00003 0.00000 -0.00003 2.46149 R14 2.60702 0.00001 0.00002 0.00000 0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06082 -0.00001 -0.00002 0.00000 -0.00002 2.06079 R20 2.06054 0.00000 0.00001 0.00000 0.00001 2.06055 R21 2.95556 -0.00001 -0.00003 0.00000 -0.00003 2.95553 R22 2.88417 -0.00002 -0.00003 0.00000 -0.00003 2.88414 R23 2.90162 0.00001 0.00003 0.00000 0.00003 2.90165 R24 2.84669 -0.00001 -0.00003 0.00000 -0.00003 2.84665 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06347 0.00000 0.00001 0.00000 0.00001 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06411 0.00000 0.00001 0.00000 0.00001 2.06412 R29 2.58129 0.00000 0.00001 0.00000 0.00001 2.58130 R30 2.04042 0.00000 -0.00001 0.00000 -0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64572 -0.00001 -0.00001 0.00000 -0.00001 2.64571 R34 2.64490 0.00000 -0.00001 0.00000 -0.00001 2.64490 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 -0.00001 0.00000 0.00000 0.00000 2.64468 R38 2.04828 0.00000 -0.00001 0.00000 -0.00001 2.04827 R39 2.64363 -0.00001 -0.00002 0.00000 -0.00002 2.64361 R40 2.61946 0.00001 0.00002 0.00000 0.00002 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04764 0.00001 0.00002 0.00000 0.00002 2.04765 R43 2.63367 -0.00001 -0.00003 0.00000 -0.00003 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 R48 2.62745 0.00000 0.00001 0.00000 0.00001 2.62746 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61583 -0.00001 -0.00002 0.00000 -0.00002 2.61581 R51 2.04736 0.00000 0.00001 0.00000 0.00001 2.04737 A1 1.56297 0.00000 0.00001 0.00000 0.00001 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78775 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78553 0.00000 -0.00001 0.00000 -0.00001 1.78552 A8 1.95814 0.00000 0.00001 0.00000 0.00001 1.95815 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12252 0.00000 0.00001 0.00000 0.00001 2.12253 A11 2.15101 0.00000 -0.00001 0.00000 -0.00001 2.15100 A12 1.92902 0.00000 0.00001 0.00000 0.00001 1.92903 A13 2.14425 0.00000 0.00003 0.00000 0.00003 2.14428 A14 2.20990 0.00000 -0.00004 0.00000 -0.00004 2.20986 A15 1.95464 0.00000 -0.00001 0.00000 -0.00001 1.95463 A16 1.90238 0.00000 -0.00002 0.00000 -0.00002 1.90236 A17 1.85874 0.00000 -0.00001 0.00000 -0.00001 1.85873 A18 1.93053 0.00000 -0.00003 0.00000 -0.00003 1.93050 A19 1.91781 0.00000 0.00005 0.00000 0.00005 1.91785 A20 1.89763 0.00000 0.00002 0.00000 0.00002 1.89766 A21 1.91444 0.00000 0.00001 0.00000 0.00001 1.91446 A22 1.92934 0.00000 0.00002 0.00000 0.00002 1.92937 A23 1.86884 0.00000 -0.00002 0.00000 -0.00002 1.86882 A24 1.91552 0.00000 0.00001 0.00000 0.00001 1.91553 A25 1.90777 0.00000 -0.00002 0.00000 -0.00002 1.90775 A26 1.92733 0.00000 -0.00001 0.00000 -0.00001 1.92731 A27 1.94347 0.00001 0.00002 0.00000 0.00002 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91507 0.00000 -0.00003 0.00000 -0.00003 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88971 0.00000 0.00002 0.00000 0.00002 1.88973 A33 1.92201 0.00000 -0.00002 0.00000 -0.00002 1.92199 A34 1.92616 0.00001 0.00004 0.00000 0.00004 1.92620 A35 1.92852 0.00000 0.00001 0.00000 0.00001 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89612 0.00000 -0.00002 0.00000 -0.00002 1.89609 A38 1.89122 0.00000 -0.00001 0.00000 -0.00001 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14492 0.00001 0.00004 0.00000 0.00004 2.14496 A41 2.15359 -0.00001 -0.00004 0.00000 -0.00004 2.15356 A42 1.92602 -0.00001 -0.00001 0.00000 -0.00001 1.92600 A43 2.11044 0.00000 -0.00001 0.00000 -0.00001 2.11042 A44 2.24651 0.00000 0.00002 0.00000 0.00002 2.24653 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08169 0.00000 0.00002 0.00000 0.00001 2.08170 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20850 A48 2.11364 -0.00001 -0.00003 0.00000 -0.00003 2.11361 A49 2.09039 0.00001 0.00003 0.00000 0.00003 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07672 A54 2.08831 0.00000 0.00001 0.00000 0.00001 2.08832 A55 2.09984 0.00000 0.00001 0.00000 0.00002 2.09986 A56 2.09499 0.00000 -0.00002 0.00000 -0.00002 2.09497 A57 2.09198 -0.00001 -0.00005 0.00000 -0.00005 2.09193 A58 2.09353 0.00001 0.00006 0.00000 0.00006 2.09360 A59 2.09766 0.00000 -0.00001 0.00000 -0.00001 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08480 0.00000 0.00001 0.00000 0.00001 2.08481 A65 2.09221 0.00000 0.00000 0.00000 -0.00001 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13996 -0.00001 -0.00003 0.00000 -0.00003 2.13993 A68 2.04400 0.00001 0.00003 0.00000 0.00003 2.04403 A69 2.09316 -0.00001 -0.00002 0.00000 -0.00002 2.09314 A70 2.08840 0.00000 -0.00001 0.00000 -0.00001 2.08839 A71 2.10160 0.00001 0.00003 0.00000 0.00003 2.10164 A72 2.06963 0.00000 0.00001 0.00000 0.00001 2.06964 A73 2.07590 0.00000 -0.00002 0.00000 -0.00002 2.07589 A74 2.13765 0.00000 0.00001 0.00000 0.00001 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 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0.00000 -0.03073 D49 -3.13923 0.00000 -0.00002 0.00000 -0.00001 -3.13924 D50 2.04195 0.00000 -0.00001 0.00001 0.00000 2.04195 D51 -1.06654 0.00000 -0.00002 0.00000 -0.00002 -1.06656 D52 -2.13224 0.00000 -0.00001 0.00001 -0.00001 -2.13225 D53 1.04245 0.00000 -0.00003 0.00000 -0.00003 1.04243 D54 1.00551 0.00000 -0.00025 0.00001 -0.00025 1.00526 D55 3.10250 0.00000 -0.00024 0.00000 -0.00024 3.10226 D56 -1.08931 0.00000 -0.00022 0.00001 -0.00021 -1.08952 D57 -1.13301 0.00000 -0.00025 0.00000 -0.00024 -1.13325 D58 0.96398 0.00000 -0.00024 0.00000 -0.00023 0.96375 D59 3.05536 0.00000 -0.00021 0.00001 -0.00020 3.05516 D60 3.08341 0.00000 -0.00025 0.00000 -0.00025 3.08316 D61 -1.10279 0.00000 -0.00024 0.00000 -0.00024 -1.10303 D62 0.98859 0.00000 -0.00022 0.00001 -0.00021 0.98838 D63 2.36815 0.00000 0.00014 0.00001 0.00015 2.36830 D64 -0.78811 0.00000 0.00004 0.00000 0.00004 -0.78807 D65 -1.76665 0.00000 0.00015 0.00001 0.00015 -1.76650 D66 1.36027 0.00000 0.00005 0.00000 0.00005 1.36032 D67 0.30815 0.00000 0.00014 0.00001 0.00015 0.30830 D68 -2.84811 0.00000 0.00004 0.00000 0.00005 -2.84807 D69 -0.01463 0.00000 0.00002 0.00000 0.00002 -0.01461 D70 3.13810 0.00000 0.00002 0.00000 0.00003 3.13813 D71 3.10388 0.00000 -0.00010 0.00000 -0.00010 3.10378 D72 -0.02657 0.00000 -0.00009 0.00000 -0.00010 -0.02666 D73 2.83213 0.00000 0.00004 0.00002 0.00006 2.83219 D74 -0.30765 0.00000 0.00002 0.00002 0.00004 -0.30761 D75 -0.32112 0.00000 0.00004 0.00002 0.00006 -0.32106 D76 2.82229 0.00000 0.00001 0.00002 0.00003 2.82232 D77 3.13163 0.00000 -0.00002 0.00000 -0.00002 3.13161 D78 -0.02917 0.00000 0.00003 0.00000 0.00003 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11062 0.00000 0.00005 0.00000 0.00006 3.11067 D81 -3.13516 0.00000 -0.00008 0.00000 -0.00008 -3.13524 D82 0.00043 0.00000 -0.00004 0.00000 -0.00004 0.00039 D83 0.00822 0.00000 -0.00010 0.00000 -0.00010 0.00811 D84 -3.13938 0.00000 -0.00006 0.00000 -0.00007 -3.13945 D85 0.00718 0.00000 0.00009 0.00000 0.00009 0.00728 D86 3.13896 0.00000 0.00009 0.00000 0.00009 3.13905 D87 -3.11545 0.00000 0.00004 0.00000 0.00004 -3.11541 D88 0.01633 0.00000 0.00004 0.00000 0.00003 0.01636 D89 3.13873 0.00000 0.00001 0.00000 0.00000 3.13873 D90 0.00105 0.00000 -0.00009 0.00000 -0.00009 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13076 0.00000 -0.00008 0.00000 -0.00008 -3.13084 D93 3.14096 0.00000 -0.00010 0.00000 -0.00010 3.14086 D94 0.00214 0.00000 -0.00005 0.00000 -0.00005 0.00209 D95 -0.00455 0.00000 -0.00001 0.00000 -0.00001 -0.00456 D96 3.13981 0.00000 0.00004 0.00000 0.00004 3.13985 D97 -0.00015 0.00000 0.00010 0.00000 0.00011 -0.00004 D98 -3.13571 0.00000 0.00007 0.00000 0.00007 -3.13564 D99 3.13867 0.00000 0.00005 0.00000 0.00005 3.13872 D100 0.00311 0.00000 0.00002 0.00000 0.00002 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02630 0.00000 -0.00003 0.00000 -0.00003 0.02626 D103 0.00141 0.00000 0.00001 0.00000 0.00001 0.00142 D104 3.13657 0.00000 -0.00002 0.00000 -0.00002 3.13655 D105 -0.02335 0.00000 0.00005 0.00000 0.00005 -0.02330 D106 3.10753 0.00000 0.00006 0.00000 0.00006 3.10759 D107 -3.13282 0.00000 0.00004 0.00000 0.00003 -3.13279 D108 -0.00195 0.00000 0.00005 0.00000 0.00004 -0.00190 D109 3.13967 0.00000 0.00001 0.00000 0.00001 3.13969 D110 0.00005 0.00000 -0.00006 0.00000 -0.00006 -0.00001 D111 0.00457 0.00000 0.00004 0.00000 0.00004 0.00461 D112 -3.13506 0.00000 -0.00003 0.00000 -0.00003 -3.13509 D113 -3.14068 0.00000 -0.00002 0.00000 -0.00002 -3.14070 D114 0.00008 0.00000 -0.00007 0.00000 -0.00007 0.00001 D115 -0.00106 0.00000 0.00005 0.00000 0.00005 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00001 0.00000 0.00001 0.00057 D118 3.14124 0.00000 -0.00003 0.00000 -0.00003 3.14121 D119 -3.14020 0.00000 0.00006 0.00000 0.00006 -3.14014 D120 0.00048 0.00000 0.00002 0.00000 0.00002 0.00050 D121 3.13203 0.00000 -0.00005 0.00000 -0.00004 3.13198 D122 0.00097 0.00000 -0.00005 0.00000 -0.00005 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000810 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-1.031581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926237 6.673693 2 9 0 -2.014838 10.809359 2.836353 3 9 0 2.403561 9.481232 -0.007305 4 8 0 1.073323 8.394744 4.462049 5 7 0 1.118722 11.163833 5.087795 6 7 0 2.143228 10.900675 5.930139 7 7 0 2.713894 12.533218 4.472629 8 7 0 -0.509836 7.358279 6.485080 9 7 0 3.787396 4.284619 11.983376 10 6 0 3.070917 11.746357 5.522157 11 6 0 1.479633 12.132300 4.227391 12 6 0 -0.105601 10.394862 5.142200 13 6 0 -0.065297 9.168647 4.189080 14 6 0 -1.364275 8.316386 4.369069 15 6 0 -1.369608 7.100452 3.431413 16 6 0 -1.497269 7.857338 5.797627 17 6 0 -2.208353 7.236633 8.038630 18 6 0 -0.889750 7.008709 7.764422 19 6 0 2.997205 4.747607 11.271979 20 6 0 0.110850 6.432130 8.681619 21 6 0 -0.107470 6.402895 10.064232 22 6 0 0.833235 5.848459 10.917196 23 6 0 2.017877 5.319976 10.391897 24 6 0 2.251836 5.352214 9.013039 25 6 0 1.301844 5.905454 8.168705 26 6 0 0.057829 9.654019 2.747343 27 6 0 1.183263 9.331013 1.991464 28 6 0 1.306141 9.807521 0.696397 29 6 0 0.343039 10.607143 0.103591 30 6 0 -0.785387 10.935817 0.846438 31 6 0 -0.906451 10.458285 2.140033 32 1 0 4.037441 11.801976 6.002458 33 1 0 0.820427 12.508986 3.458583 34 1 0 0.916330 7.957454 5.317648 35 1 0 -2.220436 8.952047 4.132481 36 1 0 -2.756600 7.023059 8.943972 37 1 0 -1.010509 6.831410 10.484952 38 1 0 0.658963 5.831187 11.986852 39 1 0 3.171039 4.943576 8.609176 40 1 0 1.477133 5.927177 7.099627 41 1 0 1.959030 8.713492 2.423644 42 1 0 0.474333 10.962676 -0.911102 43 1 0 -1.570786 11.558098 0.434469 44 1 0 -0.944909 11.045776 4.894982 45 1 0 -0.214880 10.059250 6.173891 46 1 0 -0.487700 6.482561 3.612513 47 1 0 -2.263825 6.495547 3.598422 48 1 0 -1.361987 7.422321 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898222 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651714 4.243818 4.788017 0.000000 5 N 5.467711 3.874770 5.517427 2.839274 0.000000 6 N 5.980939 5.183567 6.110306 3.095106 1.352187 7 N 7.656839 5.292447 5.429616 4.451803 2.190482 8 N 2.553376 5.242918 7.426026 2.770073 4.368850 9 N 9.349627 12.645401 13.141393 8.990533 10.099230 10 C 7.258056 5.827213 6.012579 4.043207 2.083043 11 C 6.608452 3.987040 5.080793 3.766892 1.344796 12 C 4.095288 3.022238 5.800691 2.419285 1.446805 13 C 4.035219 2.884877 4.878792 1.403529 2.488043 14 C 2.848383 2.997893 5.891188 2.440629 3.845750 15 C 3.718432 3.811353 5.632912 2.950477 5.044448 16 C 1.733991 4.213247 7.179884 2.946271 4.275533 17 C 1.718385 6.313913 9.541752 4.990245 5.932938 18 C 2.539956 6.324289 8.795397 4.084167 5.335105 19 C 8.192653 11.533655 12.246709 7.961036 9.107184 20 C 3.986521 7.605644 9.489518 4.752156 6.026641 21 C 4.705035 8.677396 10.826693 6.061864 6.995356 22 C 6.079275 9.900610 11.619281 6.943352 7.894088 23 C 6.761464 10.172628 11.207507 6.746072 7.943088 24 C 6.292606 9.280969 9.921613 5.599767 7.103971 25 C 4.975589 7.967600 8.991502 4.470804 6.097221 26 C 5.263407 2.374591 3.622209 2.357375 2.980394 27 C 6.428858 3.623147 2.346651 2.644329 3.598702 28 C 7.598821 4.075782 1.343872 4.028682 4.599900 29 C 7.840699 3.615033 2.350686 4.942082 5.074828 30 C 6.919826 2.342499 3.607504 4.794215 4.654753 31 C 5.596000 1.355226 4.064711 3.683675 3.645329 32 H 8.055197 6.902144 6.646253 4.771592 3.124541 33 H 6.773019 3.363723 4.866826 4.242392 2.133717 34 H 4.137096 4.783506 5.734883 0.973612 3.220972 35 H 2.847014 2.274164 6.228901 3.356792 4.117597 36 H 2.454659 7.224215 10.620510 6.052889 6.858151 37 H 4.432945 8.679506 11.347462 6.562144 7.241051 38 H 6.778575 10.754675 12.658051 7.960288 8.731866 39 H 7.115231 9.727601 9.768474 5.788751 7.436648 40 H 4.914428 7.362410 7.999879 3.634387 5.621254 41 H 6.572386 4.511609 2.587768 2.245256 3.715911 42 H 8.874973 4.501433 2.594889 5.985299 6.036759 43 H 7.357882 2.554768 4.505993 5.763638 5.389095 44 H 4.133555 2.332080 6.139419 3.359861 2.075979 45 H 3.537291 3.865446 6.737769 2.713016 2.044066 46 H 4.210343 4.653575 5.518560 2.610546 5.164433 47 H 3.469083 4.387678 6.610603 3.935652 5.954222 48 H 4.613163 3.478444 4.914703 3.343568 5.238663 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460412 6.420465 0.000000 9 N 9.116861 11.207279 7.625277 0.000000 10 C 1.319937 1.359457 5.744932 9.896375 0.000000 11 C 2.203772 1.320711 5.643263 11.272407 2.087475 12 C 2.435966 3.601450 3.344782 9.964547 3.472920 13 C 3.302846 4.373172 2.957475 9.972363 4.272882 14 C 4.627966 5.867184 2.474982 10.038552 5.724093 15 C 5.746768 6.875613 3.182854 10.375918 6.758247 16 C 4.746860 6.430658 1.302565 8.885690 6.005720 17 C 6.066893 8.062175 2.305054 7.760439 7.385183 18 C 5.264119 7.371726 1.379583 6.862647 6.569623 19 C 8.192971 10.340559 6.483005 1.159674 9.058057 20 C 5.627530 7.855871 2.463288 5.387986 6.854576 21 C 6.510483 8.763958 3.726256 4.831168 7.699687 22 C 7.218844 9.473928 4.871042 3.508475 8.300534 23 C 7.146131 9.356977 5.080082 2.595374 8.131521 24 C 6.348345 8.508562 4.247553 3.510072 7.330909 25 C 5.538171 7.718945 2.868358 4.832886 6.652067 26 C 4.004152 4.280312 4.423047 11.315672 4.599583 27 C 4.347244 4.330488 5.191420 11.492863 4.675780 28 C 5.411817 4.865297 6.542584 12.808395 5.491947 29 C 6.105367 5.330967 7.211512 13.891263 6.172518 30 C 5.867030 5.286389 6.683486 13.754278 6.114769 31 C 4.884788 4.780507 5.352268 12.531470 5.377485 32 H 2.098956 2.151016 6.376292 9.609608 1.080719 33 H 3.231882 2.148044 6.120381 12.211274 3.147164 34 H 3.246995 4.988277 1.938003 8.134166 4.363468 35 H 5.105908 6.106398 3.316772 10.932314 6.143109 36 H 6.937392 8.959969 3.347607 7.717572 8.244896 37 H 6.873958 9.084592 4.065371 5.634830 8.089752 38 H 8.036574 10.276356 5.828173 3.489839 9.088402 39 H 6.612160 8.655788 4.887884 3.492756 7.471114 40 H 5.152385 7.215987 2.524632 5.646796 6.236299 41 H 4.136812 4.399826 4.942385 10.693284 4.476086 42 H 7.042133 6.038774 8.286360 14.894307 6.981634 43 H 6.665471 5.967921 7.441370 14.662567 6.889515 44 H 3.260245 3.972115 4.039224 10.879029 4.124441 45 H 2.515569 4.194344 2.734791 9.116726 3.750673 46 H 5.640294 6.899308 3.003167 9.652914 6.634610 47 H 6.653133 7.873715 3.486199 10.574164 7.728599 48 H 6.077390 6.861573 4.185588 11.333100 6.940679 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761205 2.549912 1.563997 0.000000 15 C 5.837058 3.921433 2.559828 1.535488 0.000000 16 C 5.440853 2.967382 2.521408 1.506384 2.487597 17 C 7.217640 4.773393 4.810862 3.917143 4.684920 18 C 6.661512 4.353960 4.257714 3.669280 4.360464 19 C 10.318088 8.893430 8.893367 8.911165 9.277899 20 C 7.362448 5.317667 5.263313 4.931988 5.495732 21 C 8.331487 6.337366 6.493733 6.138069 6.787773 22 C 9.200977 7.409574 7.556359 7.334691 7.902971 23 C 9.203184 7.604140 7.591233 7.529402 7.943141 24 C 8.334764 6.780060 6.573039 6.590071 6.879371 25 C 7.371511 5.594231 5.324934 5.230490 5.568358 26 C 3.217754 2.512150 1.526222 2.538038 3.004370 27 C 3.596444 3.566522 2.532741 3.629382 3.683206 28 C 4.231148 4.701398 3.806289 4.779448 4.687022 29 C 4.541330 5.062995 4.350544 5.133886 5.128786 30 C 4.241784 4.382728 3.848983 4.427804 4.661913 31 C 3.585078 3.107794 2.563065 3.125049 3.627288 32 H 3.130872 4.459239 5.201463 6.632936 7.612541 33 H 1.080514 2.856854 3.532138 4.814540 5.835172 34 H 4.351472 2.648789 1.924642 2.495955 3.085101 35 H 4.879910 2.752049 2.166736 1.092269 2.154950 36 H 8.142244 5.731520 5.869894 4.953888 5.684895 37 H 8.570724 6.485526 6.781896 6.303518 7.067796 38 H 10.029295 8.262019 8.512840 8.264401 8.883787 39 H 8.587120 7.243812 6.918261 7.065651 7.216565 40 H 6.837638 5.128039 4.621418 4.608457 4.789186 41 H 3.895071 3.805293 2.724304 3.871269 3.833710 42 H 5.364956 6.107470 5.433378 6.185752 6.097075 43 H 4.901125 5.065828 4.698200 5.102197 5.375198 44 H 2.739455 1.090524 2.189892 2.811054 4.229419 45 H 3.310252 1.090397 2.180602 2.759722 4.196316 46 H 6.013986 4.218061 2.779553 2.168796 1.091947 47 H 6.795739 4.716550 3.511107 2.172221 1.092441 48 H 5.800287 4.242879 2.824215 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596481 2.537590 1.474752 4.228313 0.000000 21 C 4.717082 3.035110 2.503617 3.719898 1.400049 22 C 5.973009 4.411852 3.775559 2.453673 2.420809 23 C 6.316785 5.203120 4.267287 1.435700 2.792614 24 C 5.538078 4.939008 3.764649 2.454371 2.420719 25 C 4.155345 3.756386 2.486704 3.720910 1.399619 26 C 3.866604 6.243161 5.750362 10.265585 6.752705 27 C 4.883015 7.242768 6.558774 10.508376 7.369652 28 C 6.138800 8.536364 7.912791 11.845057 8.751329 29 C 6.585606 8.990816 8.553176 12.888431 9.542914 30 C 5.873506 8.211967 7.955600 12.700152 9.081657 31 C 4.526807 6.845979 6.598000 11.456126 7.748366 32 H 6.799643 7.999894 7.096277 8.866458 7.171560 33 H 5.699182 7.612361 7.191523 11.226154 8.044364 34 H 2.462897 4.205587 3.185709 7.077232 3.780438 35 H 2.119923 4.266238 4.328774 9.791504 5.699082 36 H 3.490190 1.079737 2.208319 6.610868 2.939438 37 H 4.822912 2.753821 2.728975 4.585130 2.160759 38 H 6.860112 5.077917 4.649084 2.674428 3.403840 39 H 6.179637 5.875499 4.633399 2.675658 3.403792 40 H 3.777273 4.022339 2.685851 4.594619 2.150443 41 H 4.905381 7.146766 6.288541 9.751877 6.912499 42 H 7.650972 10.058722 9.631162 13.907532 10.615002 43 H 6.516479 8.769539 8.653841 13.590473 9.854894 44 H 3.359466 5.097880 4.953246 9.791491 6.061269 45 H 2.575755 3.926620 3.505858 8.032531 4.421629 46 H 2.771996 4.808303 4.204382 8.591977 5.104571 47 H 2.697885 4.501970 4.416670 9.466637 5.610882 48 H 3.440268 5.717020 5.413289 10.251237 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425800 1.398938 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008371 9.045996 9.003607 7.910635 6.707495 27 C 8.683861 9.587460 9.346244 8.140958 7.064476 28 C 10.067080 10.970987 10.707351 9.482122 8.429801 29 C 10.820953 11.824526 11.687962 10.518367 9.384629 30 C 10.294400 11.398303 11.424173 10.348658 9.125606 31 C 8.937420 10.065565 10.151215 9.126059 7.870815 32 H 7.926435 8.358586 8.084686 7.338353 6.851650 33 H 9.043226 9.999685 10.059155 9.171712 8.125494 34 H 5.098517 5.984121 5.823890 4.714527 3.533816 35 H 6.793267 8.061609 8.386628 7.535242 6.162735 36 H 2.942359 4.261481 5.271870 5.280239 4.280309 37 H 1.084486 2.133641 3.385885 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407378 3.872603 39 H 3.872392 3.407506 2.156283 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034172 8.660974 7.402976 6.428274 42 H 11.899077 12.891573 12.727151 11.537997 10.426081 43 H 11.020424 12.176488 12.285888 11.256878 10.001140 44 H 6.998485 8.151133 8.472247 7.719730 6.495235 45 H 5.339964 6.428705 6.725883 6.025084 4.851161 46 H 6.463405 7.450192 7.320490 6.160230 4.928936 47 H 6.816535 7.973391 8.115802 7.142583 5.826637 48 H 7.844926 8.947016 8.939307 7.825648 6.543502 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720872 2.393842 1.384226 32 H 5.571966 5.508182 6.292228 7.062073 7.112977 33 H 3.039450 3.519034 3.894035 3.885985 3.446274 34 H 3.197159 3.608520 4.993062 5.876726 5.635442 35 H 2.757148 4.038903 4.997525 5.053979 4.097900 36 H 7.296655 8.317844 9.606330 10.030242 9.206813 37 H 8.305364 9.121403 10.489992 11.129282 10.478444 38 H 10.017182 10.603370 11.987679 12.810990 12.339052 39 H 8.138884 8.185045 9.473536 10.602761 10.574514 40 H 5.903064 6.145388 7.489171 8.493102 8.325134 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987473 4.922258 4.980827 4.053177 45 H 3.461187 4.469657 5.690327 6.120458 5.429144 46 H 3.332307 3.678804 4.772522 5.478580 5.250836 47 H 4.011280 4.743901 5.668826 5.992896 5.429106 48 H 2.669407 3.205990 3.958339 4.274010 3.879752 31 32 33 34 35 31 C 0.000000 32 H 6.416066 0.000000 33 H 2.987651 4.161772 0.000000 34 H 4.435530 4.999065 4.917496 0.000000 35 H 2.822261 7.126005 4.727875 3.497591 0.000000 36 H 7.843303 8.811898 8.542833 5.245353 5.211421 37 H 9.099600 8.383382 9.217215 5.628651 6.805507 38 H 10.991833 9.103703 10.832841 7.004679 8.928710 39 H 9.428030 7.388050 9.449308 5.000133 8.073206 40 H 7.128113 6.501710 7.550410 2.758981 5.623684 41 H 3.366856 5.163956 4.095521 3.167662 4.521612 42 H 3.386798 7.822882 4.648118 6.929938 6.061529 43 H 2.135387 7.906592 3.970813 6.557120 4.570431 44 H 2.817156 5.159666 2.705667 3.630508 2.567504 45 H 4.112118 4.598774 3.800785 2.535811 3.068470 46 H 4.260273 7.381391 6.168687 2.655955 3.061226 47 H 4.435387 8.581582 6.759706 3.899526 2.514259 48 H 3.079920 7.835943 5.637729 3.749927 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336703 0.000000 38 H 4.727129 2.458310 0.000000 39 H 6.290727 4.956592 4.301985 0.000000 40 H 4.746268 4.297258 4.956166 2.472959 0.000000 41 H 8.222494 8.794606 10.072379 7.344525 5.464486 42 H 11.094232 12.212377 13.882488 11.581773 9.514917 43 H 9.715162 11.120598 13.085368 11.535278 9.242371 44 H 5.988221 7.000925 8.947568 8.244581 6.076743 45 H 4.832405 5.444008 7.240900 6.600393 4.560036 46 H 5.819321 6.901119 8.477540 6.381339 4.040915 47 H 5.394071 7.007703 8.907852 7.553411 5.155216 48 H 6.714882 8.126434 9.937832 8.087015 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469891 5.977605 4.533252 0.000000 45 H 4.538867 7.175536 6.084899 1.772508 0.000000 46 H 3.518090 6.438946 6.085566 4.762006 4.407698 47 H 4.912422 6.912927 6.010019 4.911741 4.850897 48 H 3.563365 5.175711 4.578558 4.426067 4.754454 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729800 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415536651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991000707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000005 -0.000040 0.000060 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 0.000000139 0.000001338 0.000000858 2 9 0.000000205 0.000001676 0.000001114 3 9 -0.000000950 0.000000046 -0.000000500 4 8 -0.000000242 -0.000000344 0.000000078 5 7 0.000001102 -0.000000303 0.000000116 6 7 0.000001319 -0.000000921 0.000000405 7 7 0.000001728 -0.000001031 0.000000487 8 7 -0.000000573 0.000000125 -0.000000307 9 7 0.000000086 -0.000003023 -0.000001406 10 6 0.000001557 -0.000001243 -0.000000747 11 6 0.000001237 -0.000000260 0.000000612 12 6 0.000001205 0.000000309 0.000000525 13 6 -0.000000257 0.000000645 0.000000403 14 6 -0.000000370 0.000000774 0.000000210 15 6 -0.000001230 0.000001227 0.000000275 16 6 -0.000000255 0.000000989 0.000000269 17 6 -0.000000173 0.000000674 0.000000406 18 6 0.000000086 0.000000126 0.000000236 19 6 -0.000000446 -0.000002269 -0.000002025 20 6 0.000000213 -0.000000686 -0.000000059 21 6 0.000000220 -0.000001021 -0.000000434 22 6 0.000000454 -0.000001139 -0.000000703 23 6 -0.000000237 -0.000001661 -0.000001101 24 6 -0.000000791 -0.000001780 -0.000000952 25 6 -0.000000484 -0.000000787 -0.000000529 26 6 -0.000000109 0.000000580 0.000000105 27 6 -0.000000408 0.000000301 -0.000000296 28 6 -0.000001001 0.000000563 0.000000291 29 6 -0.000000510 0.000000958 0.000000351 30 6 0.000000109 0.000001493 0.000000410 31 6 0.000000016 0.000001030 0.000000914 32 1 0.000001608 -0.000001849 -0.000000359 33 1 0.000001329 0.000000173 0.000000504 34 1 -0.000000231 -0.000000133 -0.000000352 35 1 -0.000000212 0.000001437 0.000000701 36 1 0.000000371 0.000000852 0.000000458 37 1 0.000000672 -0.000000228 0.000000009 38 1 0.000000579 -0.000001360 -0.000000705 39 1 -0.000000869 -0.000001918 -0.000001361 40 1 -0.000000828 -0.000000794 -0.000000767 41 1 -0.000000822 -0.000000127 -0.000000460 42 1 -0.000000631 0.000001136 0.000000537 43 1 -0.000000004 0.000001928 0.000001129 44 1 0.000000895 0.000000720 0.000000734 45 1 0.000000940 0.000000117 0.000000528 46 1 -0.000001531 0.000000743 -0.000000263 47 1 -0.000001507 0.000001558 0.000000349 48 1 -0.000001397 0.000001358 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000000911 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 0.000000501 RMS 0.000000119 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 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 DE= -1.04D-08 DEPred=-1.03D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00081 0.00123 0.00278 0.00350 Eigenvalues --- 0.00532 0.00590 0.00770 0.01226 0.01315 Eigenvalues --- 0.01484 0.01516 0.01568 0.01700 0.01818 Eigenvalues --- 0.01896 0.01943 0.02030 0.02067 0.02087 Eigenvalues --- 0.02150 0.02190 0.02198 0.02236 0.02311 Eigenvalues --- 0.02388 0.02433 0.02471 0.02646 0.02731 Eigenvalues --- 0.03031 0.03122 0.03271 0.03448 0.04061 Eigenvalues --- 0.04367 0.04624 0.04728 0.05013 0.05146 Eigenvalues --- 0.05183 0.05439 0.05624 0.06437 0.06748 Eigenvalues --- 0.07558 0.07674 0.07678 0.08064 0.10496 Eigenvalues --- 0.11142 0.11790 0.12876 0.13307 0.13701 Eigenvalues --- 0.14184 0.14360 0.14665 0.14899 0.15074 Eigenvalues --- 0.15169 0.15530 0.15612 0.15929 0.15947 Eigenvalues --- 0.16318 0.16626 0.17089 0.17868 0.18573 Eigenvalues --- 0.19214 0.20394 0.20733 0.20975 0.21366 Eigenvalues --- 0.21652 0.21963 0.22212 0.22672 0.23061 Eigenvalues --- 0.23509 0.24034 0.24314 0.24774 0.25854 Eigenvalues --- 0.26286 0.27181 0.27653 0.28365 0.29093 Eigenvalues --- 0.29709 0.30721 0.32090 0.32877 0.33121 Eigenvalues --- 0.33369 0.33950 0.34203 0.34319 0.34360 Eigenvalues --- 0.35022 0.35201 0.35312 0.35502 0.35538 Eigenvalues --- 0.35650 0.35728 0.35934 0.36074 0.36493 Eigenvalues --- 0.36599 0.37103 0.37809 0.38362 0.38484 Eigenvalues --- 0.39957 0.40818 0.42377 0.42590 0.42850 Eigenvalues --- 0.43465 0.44582 0.45096 0.45926 0.46748 Eigenvalues --- 0.47520 0.48141 0.48658 0.49246 0.51071 Eigenvalues --- 0.51212 0.52109 0.53232 0.56068 0.58042 Eigenvalues --- 0.60965 0.65184 1.27011 Eigenvalue 1 is 3.78D-09 Eigenvector: D15 D63 D16 D14 D61 1 -0.24437 0.20591 -0.20564 -0.20410 0.20408 D62 D60 D65 D58 D12 1 0.19569 0.19483 0.19070 0.18900 -0.18484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-9.02233324D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37772 0.01690 0.08512 0.00002 0.52023 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.588165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992085 7.926248 6.673693 2 9 0 -2.014843 10.809355 2.836345 3 9 0 2.403565 9.481240 -0.007304 4 8 0 1.073322 8.394742 4.462042 5 7 0 1.118720 11.163830 5.087800 6 7 0 2.143213 10.900683 5.930163 7 7 0 2.713895 12.533219 4.472652 8 7 0 -0.509835 7.358280 6.485075 9 7 0 3.787393 4.284607 11.983371 10 6 0 3.070904 11.746365 5.522187 11 6 0 1.479640 12.132293 4.227396 12 6 0 -0.105603 10.394859 5.142197 13 6 0 -0.065299 9.168644 4.189075 14 6 0 -1.364276 8.316382 4.369064 15 6 0 -1.369613 7.100443 3.431415 16 6 0 -1.497268 7.857340 5.797624 17 6 0 -2.208349 7.236642 8.038629 18 6 0 -0.889746 7.008715 7.764421 19 6 0 2.997208 4.747604 11.271974 20 6 0 0.110855 6.432135 8.681618 21 6 0 -0.107458 6.402912 10.064232 22 6 0 0.833248 5.848475 10.917195 23 6 0 2.017880 5.319974 10.391893 24 6 0 2.251831 5.352199 9.013035 25 6 0 1.301841 5.905445 8.168702 26 6 0 0.057827 9.654017 2.747337 27 6 0 1.183262 9.331014 1.991461 28 6 0 1.306143 9.807525 0.696395 29 6 0 0.343042 10.607147 0.103588 30 6 0 -0.785386 10.935818 0.846434 31 6 0 -0.906453 10.458283 2.140027 32 1 0 4.037422 11.801990 6.002502 33 1 0 0.820446 12.508969 3.458572 34 1 0 0.916332 7.957450 5.317640 35 1 0 -2.220440 8.952040 4.132477 36 1 0 -2.756595 7.023072 8.943972 37 1 0 -1.010489 6.831442 10.484954 38 1 0 0.658981 5.831212 11.986851 39 1 0 3.171028 4.943550 8.609169 40 1 0 1.477126 5.927161 7.099623 41 1 0 1.959029 8.713492 2.423640 42 1 0 0.474337 10.962681 -0.911104 43 1 0 -1.570786 11.558098 0.434463 44 1 0 -0.944912 11.045773 4.894980 45 1 0 -0.214883 10.059243 6.173888 46 1 0 -0.487705 6.482552 3.612511 47 1 0 -2.263829 6.495538 3.598430 48 1 0 -1.361997 7.422307 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651713 4.243820 4.788014 0.000000 5 N 5.467698 3.874780 5.517429 2.839275 0.000000 6 N 5.980919 5.183578 6.110328 3.095122 1.352186 7 N 7.656826 5.292463 5.429630 4.451807 2.190483 8 N 2.553377 5.242920 7.426025 2.770073 4.368842 9 N 9.349628 12.645409 13.141395 8.990538 10.099229 10 C 7.258038 5.827226 6.012604 4.043219 2.083042 11 C 6.608442 3.987054 5.080788 3.766887 1.344797 12 C 4.095278 3.022244 5.800689 2.419286 1.446805 13 C 4.035215 2.884880 4.878791 1.403529 2.488046 14 C 2.848382 2.997896 5.891191 2.440629 3.845752 15 C 3.718433 3.811359 5.632926 2.950481 5.044455 16 C 1.733991 4.213247 7.179885 2.946272 4.275526 17 C 1.718385 6.313912 9.541751 4.990244 5.932924 18 C 2.539957 6.324290 8.795396 4.084167 5.335093 19 C 8.192655 11.533660 12.246707 7.961038 9.107177 20 C 3.986524 7.605647 9.489517 4.752157 6.026629 21 C 4.705038 8.677397 10.826688 6.061862 6.995336 22 C 6.079278 9.900610 11.619275 6.943350 7.894070 23 C 6.761466 10.172633 11.207506 6.746074 7.943081 24 C 6.292607 9.280978 9.921618 5.599775 7.103975 25 C 4.975591 7.967607 8.991506 4.470811 6.097221 26 C 5.263404 2.374593 3.622207 2.357375 2.980402 27 C 6.428856 3.623147 2.346651 2.644326 3.598708 28 C 7.598820 4.075781 1.343872 4.028679 4.599905 29 C 7.840700 3.615033 2.350685 4.942081 5.074834 30 C 6.919826 2.342499 3.607503 4.794214 4.654761 31 C 5.595998 1.355226 4.064710 3.683675 3.645337 32 H 8.055175 6.902158 6.646288 4.771608 3.124539 33 H 6.773015 3.363735 4.866797 4.242377 2.133717 34 H 4.137098 4.783511 5.734878 0.973611 3.220972 35 H 2.847010 2.274169 6.228905 3.356794 4.117602 36 H 2.454659 7.224213 10.620508 6.052887 6.858135 37 H 4.432948 8.679501 11.347453 6.562138 7.241022 38 H 6.778577 10.754674 12.658042 7.960284 8.731843 39 H 7.115231 9.727612 9.768482 5.788762 7.436659 40 H 4.914429 7.362418 7.999886 3.634398 5.621262 41 H 6.572384 4.511610 2.587767 2.245252 3.715915 42 H 8.874973 4.501433 2.594888 5.985297 6.036765 43 H 7.357882 2.554768 4.505993 5.763638 5.389104 44 H 4.133543 2.332086 6.139418 3.359862 2.075980 45 H 3.537277 3.865452 6.737766 2.713016 2.044064 46 H 4.210346 4.653580 5.518572 2.610552 5.164440 47 H 3.469082 4.387686 6.610621 3.935656 5.954227 48 H 4.613162 3.478452 4.914723 3.343575 5.238677 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460405 6.420458 0.000000 9 N 9.116858 11.207270 7.625279 0.000000 10 C 1.319937 1.359456 5.744923 9.896367 0.000000 11 C 2.203771 1.320711 5.643255 11.272402 2.087474 12 C 2.435965 3.601450 3.344778 9.964550 3.472919 13 C 3.302858 4.373179 2.957474 9.972367 4.272892 14 C 4.627972 5.867191 2.474981 10.038554 5.724099 15 C 5.746783 6.875628 3.182851 10.375914 6.758263 16 C 4.746852 6.430652 1.302565 8.885692 6.005713 17 C 6.066871 8.062159 2.305054 7.760440 7.385161 18 C 5.264101 7.371711 1.379584 6.862648 6.569604 19 C 8.192962 10.340544 6.483006 1.159674 9.058043 20 C 5.627513 7.855854 2.463290 5.387985 6.854556 21 C 6.510453 8.763930 3.726258 4.831167 7.699653 22 C 7.218816 9.473900 4.871043 3.508473 8.300502 23 C 7.146121 9.356963 5.080084 2.595373 8.131506 24 C 6.348351 8.508562 4.247556 3.510071 7.330911 25 C 5.538173 7.718943 2.868361 4.832885 6.652066 26 C 4.004172 4.280328 4.423046 11.315677 4.599603 27 C 4.347268 4.330504 5.191418 11.492866 4.675804 28 C 5.411839 4.865315 6.542583 12.808397 5.491972 29 C 6.105387 5.330986 7.211512 13.891267 6.172541 30 C 5.867046 5.286408 6.683486 13.754282 6.114788 31 C 4.884804 4.780524 5.352268 12.531475 5.377502 32 H 2.098955 2.151014 6.376283 9.609597 1.080718 33 H 3.231882 2.148044 6.120373 12.211269 3.147163 34 H 3.247005 4.988276 1.938005 8.134170 4.363473 35 H 5.105913 6.106408 3.316770 10.932316 6.143116 36 H 6.937365 8.959949 3.347607 7.717572 8.244869 37 H 6.873914 9.084552 4.065371 5.634829 8.089704 38 H 8.036538 10.276321 5.828173 3.489837 9.088360 39 H 6.612179 8.655798 4.887887 3.492756 7.471130 40 H 5.152400 7.215995 2.524635 5.646796 6.236311 41 H 4.136838 4.399839 4.942382 10.693287 4.476112 42 H 7.042153 6.038794 8.286360 14.894310 6.981658 43 H 6.665486 5.967941 7.441371 14.662572 6.889534 44 H 3.260241 3.972118 4.039221 10.879033 4.124439 45 H 2.515560 4.194342 2.734783 9.116728 3.750666 46 H 5.640312 6.899323 3.003167 9.652912 6.634628 47 H 6.653142 7.873728 3.486193 10.574154 7.728610 48 H 6.077414 6.861598 4.185585 11.333098 6.940705 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342382 1.553599 0.000000 14 C 4.761208 2.549913 1.563998 0.000000 15 C 5.837066 3.921438 2.559832 1.535488 0.000000 16 C 5.440847 2.967376 2.521406 1.506383 2.487596 17 C 7.217628 4.773384 4.810859 3.917142 4.684917 18 C 6.661500 4.353953 4.257712 3.669280 4.360462 19 C 10.318077 8.893429 8.893368 8.911166 9.277895 20 C 7.362436 5.317662 5.263312 4.931989 5.495730 21 C 8.331467 6.337355 6.493730 6.138069 6.787772 22 C 9.200956 7.409565 7.556356 7.334691 7.902969 23 C 9.203174 7.604140 7.591235 7.529402 7.943137 24 C 8.334764 6.780066 6.573046 6.590073 6.879367 25 C 7.371509 5.594235 5.324939 5.230492 5.568355 26 C 3.217760 2.512153 1.526222 2.538040 3.004378 27 C 3.596445 3.566522 2.532740 3.629384 3.683216 28 C 4.231149 4.701398 3.806288 4.779450 4.687034 29 C 4.541335 5.062996 4.350544 5.133890 5.128800 30 C 4.241793 4.382730 3.848984 4.427808 4.661926 31 C 3.585088 3.107798 2.563065 3.125052 3.627298 32 H 3.130870 4.459237 5.201475 6.632942 7.612559 33 H 1.080515 2.856855 3.532130 4.814540 5.835173 34 H 4.351467 2.648791 1.924643 2.495957 3.085102 35 H 4.879918 2.752053 2.166738 1.092269 2.154949 36 H 8.142230 5.731509 5.869890 4.953886 5.684892 37 H 8.570694 6.485508 6.781887 6.303516 7.067796 38 H 10.029269 8.262006 8.512834 8.264400 8.883785 39 H 8.587127 7.243823 6.918271 7.065654 7.216561 40 H 6.837642 5.128047 4.621426 4.608459 4.789182 41 H 3.895068 3.805293 2.724303 3.871270 3.833718 42 H 5.364961 6.107471 5.433378 6.185755 6.097089 43 H 4.901137 5.065832 4.698201 5.102201 5.375210 44 H 2.739460 1.090525 2.189893 2.811055 4.229424 45 H 3.310253 1.090397 2.180602 2.759721 4.196315 46 H 6.013992 4.218067 2.779558 2.168797 1.091946 47 H 6.795746 4.716552 3.511110 2.172222 1.092441 48 H 5.800303 4.242887 2.824222 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614201 5.702978 0.000000 20 C 3.596483 2.537592 1.474753 4.228312 0.000000 21 C 4.717083 3.035114 2.503618 3.719897 1.400049 22 C 5.973010 4.411855 3.775559 2.453672 2.420809 23 C 6.316787 5.203122 4.267288 1.435699 2.792613 24 C 5.538081 4.939008 3.764650 2.454369 2.420719 25 C 4.155348 3.756387 2.486705 3.720908 1.399619 26 C 3.866603 6.243158 5.750361 10.265587 6.752705 27 C 4.883015 7.242766 6.558773 10.508376 7.369651 28 C 6.138800 8.536362 7.912790 11.845056 8.751328 29 C 6.585607 8.990815 8.553177 12.888431 9.542915 30 C 5.873507 8.211967 7.955600 12.700153 9.081658 31 C 4.526807 6.845977 6.598000 11.456128 7.748367 32 H 6.799635 7.999867 7.096255 8.866439 7.171537 33 H 5.699177 7.612355 7.191515 11.226145 8.044354 34 H 2.462899 4.205589 3.185711 7.077234 3.780440 35 H 2.119920 4.266235 4.328773 9.791504 5.699082 36 H 3.490188 1.079737 2.208319 6.610869 2.939439 37 H 4.822912 2.753827 2.728975 4.585130 2.160759 38 H 6.860112 5.077921 4.649085 2.674427 3.403839 39 H 6.179639 5.875499 4.633399 2.675656 3.403791 40 H 3.777275 4.022337 2.685851 4.594618 2.150442 41 H 4.905380 7.146763 6.288539 9.751876 6.912497 42 H 7.650973 10.058722 9.631163 13.907531 10.615002 43 H 6.516480 8.769539 8.653842 13.590476 9.854896 44 H 3.359460 5.097871 4.953239 9.791491 6.061265 45 H 2.575745 3.926607 3.505846 8.032528 4.421620 46 H 2.771999 4.808304 4.204383 8.591974 5.104572 47 H 2.697883 4.501964 4.416665 9.466628 5.610877 48 H 3.440267 5.717016 5.413287 10.251234 6.539395 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788415 2.425797 1.398936 0.000000 25 C 2.413842 2.788734 2.407917 1.386167 0.000000 26 C 8.008368 9.045994 9.003609 7.910642 6.707500 27 C 8.683857 9.587456 9.346244 8.140964 7.064481 28 C 10.067076 10.970982 10.707350 9.482127 8.429805 29 C 10.820950 11.824523 11.687963 10.518373 9.384634 30 C 10.294398 11.398301 11.424176 10.348665 9.125612 31 C 8.937418 10.065563 10.151218 9.126066 7.870821 32 H 7.926394 8.358545 8.084666 7.338354 6.851647 33 H 9.043212 9.999670 10.059147 9.171710 8.125490 34 H 5.098516 5.984120 5.823893 4.714534 3.533822 35 H 6.793266 8.061608 8.386629 7.535244 6.162736 36 H 2.942364 4.261485 5.271871 5.280238 4.280308 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147262 1.083897 2.156817 3.407376 3.872601 39 H 3.872391 3.407504 2.156281 1.083985 2.147815 40 H 3.395018 3.872289 3.391184 2.142870 1.083571 41 H 8.245471 9.034167 8.660974 7.402982 6.428278 42 H 11.899074 12.891569 12.727152 11.538003 10.426086 43 H 11.020423 12.176487 12.285891 11.256886 10.001146 44 H 6.998476 8.151125 8.472247 7.719736 6.495239 45 H 5.339951 6.428694 6.725880 6.025089 4.851162 46 H 6.463407 7.450192 7.320489 6.160228 4.928935 47 H 6.816532 7.973386 8.115795 7.142573 5.826629 48 H 7.844925 8.947015 8.939305 7.825646 6.543500 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571989 5.508212 6.292261 7.062102 7.113000 33 H 3.039439 3.519013 3.894011 3.885969 3.446268 34 H 3.197160 3.608517 4.993058 5.876725 5.635442 35 H 2.757151 4.038905 4.997529 5.053984 4.097906 36 H 7.296652 8.317841 9.606328 10.030241 9.206811 37 H 8.305357 9.121394 10.489983 11.129274 10.478438 38 H 10.017177 10.603363 11.987672 12.810984 12.339048 39 H 8.138894 8.185054 9.473544 10.602770 10.574524 40 H 5.903072 6.145395 7.489178 8.493110 8.325142 41 H 2.145678 1.081631 2.146286 3.402937 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987473 4.922257 4.980828 4.053179 45 H 3.461189 4.469656 5.690326 6.120459 5.429146 46 H 3.332315 3.678813 4.772533 5.478591 5.250846 47 H 4.011289 4.743913 5.668842 5.992914 5.429122 48 H 2.669420 3.206006 3.958358 4.274030 3.879769 31 32 33 34 35 31 C 0.000000 32 H 6.416086 0.000000 33 H 2.987650 4.161771 0.000000 34 H 4.435531 4.999072 4.917484 0.000000 35 H 2.822266 7.126011 4.727882 3.497594 0.000000 36 H 7.843301 8.811865 8.542827 5.245354 5.211417 37 H 9.099594 8.383325 9.217195 5.628647 6.805504 38 H 10.991829 9.103652 10.832823 7.004676 8.928708 39 H 9.428040 7.388068 9.449310 5.000141 8.073208 40 H 7.128121 6.501723 7.550409 2.758990 5.623686 41 H 3.366856 5.163990 4.095498 3.167657 4.521613 42 H 3.386798 7.822912 4.648103 6.929937 6.061534 43 H 2.135388 7.906614 3.970816 6.557122 4.570437 44 H 2.817159 5.159662 2.705678 3.630511 2.567509 45 H 4.112120 4.598765 3.800790 2.535812 3.068471 46 H 4.260282 7.381413 6.168684 2.655957 3.061227 47 H 4.435399 8.581594 6.759709 3.899525 2.514258 48 H 3.079934 7.835973 5.637735 3.749930 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336714 0.000000 38 H 4.727135 2.458309 0.000000 39 H 6.290724 4.956590 4.301983 0.000000 40 H 4.746265 4.297257 4.956164 2.472959 0.000000 41 H 8.222491 8.794597 10.072371 7.344534 5.464493 42 H 11.094231 12.212370 13.882482 11.581782 9.514924 43 H 9.715161 11.120593 13.085364 11.535288 9.242379 44 H 5.988210 7.000908 8.947556 8.244592 6.076751 45 H 4.832391 5.443986 7.240886 6.600402 4.560042 46 H 5.819321 6.901123 8.477541 6.381335 4.040911 47 H 5.394064 7.007703 8.907848 7.553400 5.155206 48 H 6.714877 8.126433 9.937831 8.087013 5.700764 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469891 5.977606 4.533256 0.000000 45 H 4.538865 7.175537 6.084903 1.772510 0.000000 46 H 3.518098 6.438957 6.085575 4.762011 4.407698 47 H 4.912432 6.912945 6.010034 4.911744 4.850893 48 H 3.563379 5.175731 4.578572 4.426075 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321912 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410445336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985909734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3276 3014. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2265 859. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000082 0.000001052 0.000000783 2 9 0.000000521 0.000001498 0.000001250 3 9 -0.000000852 -0.000000167 -0.000000493 4 8 -0.000000179 -0.000000119 -0.000000339 5 7 0.000000877 0.000000187 -0.000000305 6 7 0.000001595 -0.000001310 -0.000000277 7 7 0.000001132 -0.000001415 -0.000000492 8 7 -0.000000759 0.000000156 0.000000632 9 7 0.000000110 -0.000002482 -0.000001613 10 6 0.000002484 -0.000001322 0.000000872 11 6 0.000000544 -0.000000217 0.000000069 12 6 0.000000448 -0.000000146 0.000000352 13 6 0.000000145 0.000000694 0.000000422 14 6 -0.000000399 0.000001064 0.000000380 15 6 -0.000001343 0.000001485 0.000000178 16 6 0.000000042 0.000000411 0.000000570 17 6 0.000000605 0.000000764 0.000000832 18 6 0.000000075 0.000000000 -0.000000349 19 6 -0.000000555 -0.000003332 -0.000001641 20 6 -0.000000366 -0.000000448 -0.000000421 21 6 0.000000019 -0.000000531 -0.000000987 22 6 -0.000000112 -0.000001390 -0.000000114 23 6 0.000000122 -0.000001317 -0.000000507 24 6 -0.000000079 -0.000001379 -0.000001796 25 6 -0.000001101 -0.000000824 -0.000000914 26 6 -0.000000986 0.000001045 0.000000930 27 6 0.000000069 0.000000054 -0.000000475 28 6 -0.000000683 0.000000815 -0.000000320 29 6 -0.000001031 0.000001082 0.000000516 30 6 0.000000083 0.000001298 0.000000463 31 6 -0.000000100 0.000001090 0.000000628 32 1 0.000001805 -0.000001787 -0.000000287 33 1 0.000001509 0.000000185 0.000001086 34 1 -0.000000594 -0.000000177 0.000000063 35 1 -0.000000072 0.000001679 0.000000459 36 1 0.000000272 0.000000783 0.000000678 37 1 0.000000541 -0.000000456 0.000000069 38 1 0.000000586 -0.000001365 -0.000000514 39 1 -0.000000670 -0.000001965 -0.000001497 40 1 -0.000000738 -0.000000890 -0.000000738 41 1 -0.000000738 -0.000000145 -0.000000394 42 1 -0.000000537 0.000001155 0.000000526 43 1 0.000000159 0.000001881 0.000001251 44 1 0.000001221 0.000000519 0.000000898 45 1 0.000000800 0.000000324 0.000000149 46 1 -0.000001282 0.000000720 -0.000000076 47 1 -0.000001346 0.000001768 0.000000365 48 1 -0.000001321 0.000001479 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000000949 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 0.000001360 RMS 0.000000280 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 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 DE= -6.28D-11 DEPred=-1.59D-11 R= 3.95D+00 Trust test= 3.95D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00200 0.00239 0.00344 0.00466 Eigenvalues --- 0.00619 0.00639 0.00800 0.01147 0.01243 Eigenvalues --- 0.01307 0.01433 0.01688 0.01761 0.01865 Eigenvalues --- 0.01930 0.01971 0.02021 0.02064 0.02102 Eigenvalues --- 0.02110 0.02186 0.02246 0.02265 0.02319 Eigenvalues --- 0.02408 0.02530 0.02586 0.02741 0.02760 Eigenvalues --- 0.03206 0.03352 0.03662 0.03847 0.04187 Eigenvalues --- 0.04459 0.04632 0.04764 0.05072 0.05220 Eigenvalues --- 0.05563 0.05692 0.06348 0.06687 0.06882 Eigenvalues --- 0.07030 0.07544 0.07913 0.07988 0.09661 Eigenvalues --- 0.10907 0.11163 0.12518 0.13429 0.13594 Eigenvalues --- 0.13965 0.14432 0.14650 0.14862 0.15096 Eigenvalues --- 0.15247 0.15627 0.15763 0.15961 0.16113 Eigenvalues --- 0.16338 0.16384 0.17706 0.18455 0.19464 Eigenvalues --- 0.20152 0.20704 0.21062 0.21325 0.21414 Eigenvalues --- 0.21766 0.22224 0.22581 0.23070 0.23366 Eigenvalues --- 0.24073 0.24132 0.24331 0.24988 0.26588 Eigenvalues --- 0.27034 0.27865 0.28385 0.29173 0.29294 Eigenvalues --- 0.31438 0.31896 0.32491 0.32915 0.33323 Eigenvalues --- 0.33747 0.33983 0.34110 0.34484 0.34610 Eigenvalues --- 0.34878 0.35072 0.35381 0.35397 0.35521 Eigenvalues --- 0.35736 0.35779 0.35796 0.36385 0.36488 Eigenvalues --- 0.36656 0.37605 0.37894 0.38403 0.38830 Eigenvalues --- 0.39229 0.41559 0.42236 0.42601 0.43269 Eigenvalues --- 0.44338 0.44968 0.45750 0.45835 0.46764 Eigenvalues --- 0.47739 0.48270 0.49083 0.49568 0.49904 Eigenvalues --- 0.50447 0.52558 0.52826 0.54389 0.57158 Eigenvalues --- 0.58521 0.63130 1.20604 Eigenvalue 1 is 3.84D-09 Eigenvector: D60 D61 D57 D62 D58 1 0.28243 0.28062 0.27292 0.27125 0.27112 D54 D59 D55 D56 D15 1 0.26354 0.26174 0.26173 0.25236 -0.14080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-3.74973708D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18585 0.79737 0.00356 0.01319 0.00002 Iteration 1 RMS(Cart)= 0.00018194 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00005 0.00005 2.56106 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83986 R7 2.55526 0.00000 0.00000 -0.00002 -0.00002 2.55525 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 -0.00002 -0.00002 2.73405 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 -0.00003 -0.00003 2.56897 R12 2.49578 0.00000 0.00000 0.00006 0.00006 2.49584 R13 2.46149 0.00000 0.00000 -0.00001 -0.00001 2.46148 R14 2.60704 0.00000 0.00000 0.00004 0.00004 2.60708 R15 2.19147 0.00000 0.00000 -0.00004 -0.00004 2.19143 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04225 R17 2.04188 0.00000 0.00000 0.00004 0.00004 2.04192 R18 2.93588 0.00000 0.00000 0.00009 0.00009 2.93596 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00002 0.00002 2.06057 R21 2.95553 0.00000 0.00000 -0.00002 -0.00002 2.95551 R22 2.88414 0.00000 0.00000 0.00004 0.00004 2.88418 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 -0.00002 -0.00002 2.84663 R25 2.06409 0.00000 0.00000 0.00002 0.00002 2.06411 R26 2.06348 0.00000 0.00000 -0.00002 -0.00002 2.06346 R27 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00003 -0.00003 2.58126 R30 2.04041 0.00000 0.00000 -0.00001 -0.00001 2.04040 R31 2.78688 0.00000 0.00000 -0.00007 -0.00007 2.78681 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 -0.00006 -0.00006 2.64484 R35 2.61839 0.00000 0.00000 -0.00002 -0.00002 2.61838 R36 2.04938 0.00000 0.00000 0.00001 0.00001 2.04939 R37 2.64468 0.00000 0.00000 0.00002 0.00002 2.64470 R38 2.04827 0.00000 0.00000 -0.00001 -0.00001 2.04826 R39 2.64361 0.00000 0.00000 -0.00003 -0.00003 2.64357 R40 2.61948 0.00000 0.00000 0.00003 0.00003 2.61951 R41 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04767 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00003 0.00003 2.63585 R45 2.61804 0.00000 0.00000 0.00002 0.00002 2.61806 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61738 0.00000 0.00000 -0.00006 -0.00006 2.61732 R48 2.62746 0.00000 0.00000 -0.00001 -0.00001 2.62745 R49 2.04688 0.00000 0.00000 -0.00002 -0.00002 2.04686 R50 2.61581 0.00000 0.00000 -0.00003 -0.00003 2.61578 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 -0.00001 -0.00001 1.56297 A2 1.86268 0.00000 0.00000 -0.00002 -0.00002 1.86266 A3 1.91281 0.00000 0.00000 0.00004 0.00004 1.91284 A4 2.11098 0.00000 0.00000 0.00005 0.00006 2.11103 A5 2.25742 0.00000 0.00000 -0.00010 -0.00010 2.25732 A6 1.78776 0.00000 0.00000 -0.00001 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00002 0.00003 1.78555 A8 1.95815 0.00000 0.00000 -0.00001 -0.00001 1.95815 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15100 0.00000 0.00000 0.00001 0.00002 2.15101 A12 1.92903 0.00000 0.00000 -0.00006 -0.00006 1.92897 A13 2.14428 0.00000 0.00000 0.00005 0.00004 2.14432 A14 2.20986 0.00000 0.00000 0.00001 0.00001 2.20987 A15 1.95463 0.00000 0.00000 -0.00003 -0.00004 1.95459 A16 1.90236 0.00000 0.00000 -0.00002 -0.00002 1.90234 A17 1.85873 0.00000 0.00000 0.00002 0.00002 1.85876 A18 1.93050 0.00000 0.00000 -0.00004 -0.00004 1.93046 A19 1.91785 0.00000 0.00000 0.00006 0.00006 1.91791 A20 1.89766 0.00000 0.00000 0.00002 0.00001 1.89767 A21 1.91445 0.00000 0.00000 -0.00002 -0.00002 1.91443 A22 1.92937 0.00000 0.00000 -0.00002 -0.00002 1.92935 A23 1.86882 0.00000 0.00000 -0.00001 -0.00001 1.86881 A24 1.91553 0.00000 0.00000 0.00008 0.00008 1.91561 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92732 0.00000 0.00000 -0.00003 -0.00004 1.92728 A27 1.94350 0.00000 0.00000 0.00001 0.00001 1.94351 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 -0.00003 -0.00003 1.88487 A30 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A33 1.92199 0.00000 0.00000 -0.00002 -0.00002 1.92197 A34 1.92620 0.00000 0.00000 0.00002 0.00002 1.92623 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00001 0.00001 1.98460 A40 2.14496 0.00000 0.00000 0.00005 0.00005 2.14500 A41 2.15355 0.00000 0.00000 -0.00006 -0.00006 2.15350 A42 1.92600 0.00000 0.00000 0.00003 0.00002 1.92603 A43 2.11042 0.00000 0.00000 -0.00003 -0.00003 2.11039 A44 2.24653 0.00000 0.00000 0.00001 0.00001 2.24654 A45 1.99293 0.00000 0.00000 -0.00002 -0.00002 1.99292 A46 2.08170 0.00000 0.00000 -0.00006 -0.00006 2.08164 A47 2.20850 0.00000 0.00000 0.00008 0.00008 2.20858 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09042 0.00000 0.00000 -0.00001 -0.00001 2.09041 A50 2.07915 0.00000 0.00000 0.00001 0.00001 2.07916 A51 2.10646 0.00000 0.00000 -0.00001 -0.00001 2.10646 A52 2.09984 0.00000 0.00000 -0.00003 -0.00003 2.09981 A53 2.07673 0.00000 0.00000 0.00003 0.00003 2.07676 A54 2.08832 0.00000 0.00000 0.00001 0.00001 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09496 A57 2.09193 0.00000 0.00000 0.00005 0.00005 2.09197 A58 2.09360 0.00000 0.00000 -0.00003 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1.36019 D67 0.30830 0.00000 0.00000 -0.00011 -0.00011 0.30819 D68 -2.84807 0.00000 0.00000 -0.00012 -0.00011 -2.84819 D69 -0.01462 0.00000 0.00000 -0.00001 -0.00001 -0.01463 D70 3.13813 0.00000 0.00000 -0.00001 0.00000 3.13812 D71 3.10378 0.00000 0.00000 0.00013 0.00013 3.10391 D72 -0.02666 0.00000 0.00000 0.00014 0.00014 -0.02652 D73 2.83218 0.00000 0.00000 0.00010 0.00010 2.83228 D74 -0.30762 0.00000 0.00000 0.00013 0.00013 -0.30748 D75 -0.32107 0.00000 0.00001 0.00009 0.00010 -0.32098 D76 2.82231 0.00000 0.00001 0.00012 0.00013 2.82244 D77 3.13160 0.00000 0.00000 0.00002 0.00003 3.13163 D78 -0.02914 0.00000 0.00000 -0.00003 -0.00002 -0.02917 D79 -0.01177 0.00000 0.00000 -0.00001 -0.00001 -0.01178 D80 3.11067 0.00000 0.00000 -0.00006 -0.00005 3.11061 D81 -3.13523 0.00000 0.00000 0.00006 0.00006 -3.13517 D82 0.00039 0.00000 0.00000 0.00012 0.00012 0.00051 D83 0.00812 0.00000 0.00000 0.00010 0.00009 0.00821 D84 -3.13945 0.00000 0.00000 0.00015 0.00015 -3.13930 D85 0.00727 0.00000 0.00000 -0.00009 -0.00008 0.00719 D86 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D87 -3.11541 0.00000 0.00000 -0.00004 -0.00004 -3.11545 D88 0.01637 0.00000 0.00000 0.00006 0.00005 0.01642 D89 3.13873 0.00000 0.00000 0.00002 0.00003 3.13876 D90 0.00096 0.00000 0.00000 0.00009 0.00009 0.00105 D91 0.00692 0.00000 0.00000 -0.00007 -0.00006 0.00686 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 0.00000 0.00006 0.00006 3.14092 D94 0.00209 0.00000 0.00000 -0.00004 -0.00004 0.00205 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00456 D96 3.13985 0.00000 0.00000 -0.00011 -0.00010 3.13974 D97 -0.00005 0.00000 0.00000 -0.00009 -0.00008 -0.00013 D98 -3.13564 0.00000 0.00000 -0.00015 -0.00014 -3.13579 D99 3.13872 0.00000 0.00000 0.00001 0.00001 3.13874 D100 0.00313 0.00000 0.00000 -0.00004 -0.00004 0.00308 D101 -3.10886 0.00000 0.00000 -0.00004 -0.00004 -3.10890 D102 0.02627 0.00000 0.00000 -0.00004 -0.00005 0.02622 D103 0.00142 0.00000 0.00000 -0.00001 -0.00001 0.00141 D104 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13654 D105 -0.02330 0.00000 0.00000 0.00007 0.00007 -0.02323 D106 3.10758 0.00000 0.00000 0.00004 0.00005 3.10763 D107 -3.13279 0.00000 0.00000 0.00004 0.00004 -3.13274 D108 -0.00190 0.00000 0.00000 0.00002 0.00001 -0.00189 D109 3.13968 0.00000 0.00000 -0.00002 -0.00002 3.13967 D110 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D111 0.00461 0.00000 0.00000 -0.00002 -0.00002 0.00459 D112 -3.13509 0.00000 0.00000 -0.00002 -0.00002 -3.13511 D113 -3.14070 0.00000 0.00000 0.00005 0.00005 -3.14065 D114 0.00002 0.00000 0.00000 0.00008 0.00007 0.00009 D115 -0.00101 0.00000 0.00000 0.00006 0.00005 -0.00096 D116 3.13971 0.00000 0.00000 0.00008 0.00008 3.13979 D117 0.00057 0.00000 0.00000 -0.00005 -0.00005 0.00052 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14014 0.00000 0.00000 -0.00008 -0.00007 -3.14022 D120 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D121 3.13198 0.00000 0.00000 -0.00001 -0.00001 3.13197 D122 0.00091 0.00000 0.00000 0.00002 0.00002 0.00093 D123 -0.00868 0.00000 0.00000 -0.00006 -0.00006 -0.00874 D124 -3.13975 0.00000 0.00000 -0.00004 -0.00004 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000657 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-2.634603D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992158 7.926339 6.673736 2 9 0 -2.014851 10.809393 2.836284 3 9 0 2.403698 9.481127 -0.007071 4 8 0 1.073306 8.394853 4.462264 5 7 0 1.118679 11.163933 5.087891 6 7 0 2.143255 10.900751 5.930129 7 7 0 2.713856 12.533182 4.472490 8 7 0 -0.509935 7.358238 6.485103 9 7 0 3.787480 4.284519 11.983054 10 6 0 3.070941 11.746371 5.522011 11 6 0 1.479513 12.132336 4.227380 12 6 0 -0.105660 10.395004 5.142320 13 6 0 -0.065327 9.168711 4.189224 14 6 0 -1.364261 8.316382 4.369122 15 6 0 -1.369475 7.100434 3.431478 16 6 0 -1.497344 7.857359 5.797669 17 6 0 -2.208433 7.236711 8.038669 18 6 0 -0.889857 7.008712 7.764478 19 6 0 2.997276 4.747467 11.271677 20 6 0 0.110761 6.432121 8.681592 21 6 0 -0.107509 6.402802 10.064206 22 6 0 0.833252 5.848370 10.917098 23 6 0 2.017867 5.319874 10.391717 24 6 0 2.251760 5.352212 9.012869 25 6 0 1.301737 5.905554 8.168609 26 6 0 0.057850 9.654033 2.747453 27 6 0 1.183319 9.331008 1.991638 28 6 0 1.306219 9.807431 0.696531 29 6 0 0.343130 10.606938 0.103619 30 6 0 -0.785314 10.935666 0.846401 31 6 0 -0.906420 10.458243 2.140017 32 1 0 4.037519 11.801937 6.002201 33 1 0 0.820249 12.509024 3.458590 34 1 0 0.916309 7.957654 5.317913 35 1 0 -2.220435 8.952016 4.132447 36 1 0 -2.756679 7.023298 8.944044 37 1 0 -1.010545 6.831301 10.484959 38 1 0 0.659019 5.831026 11.986753 39 1 0 3.170968 4.943665 8.608934 40 1 0 1.477046 5.927475 7.099532 41 1 0 1.959088 8.713549 2.423892 42 1 0 0.474417 10.962333 -0.911112 43 1 0 -1.570725 11.557871 0.434342 44 1 0 -0.944924 11.045925 4.894968 45 1 0 -0.215019 10.059495 6.174050 46 1 0 -0.487360 6.482799 3.612396 47 1 0 -2.263487 6.495271 3.598674 48 1 0 -1.362159 7.422294 2.387717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898282 0.000000 3 F 8.727303 5.419644 0.000000 4 O 4.651678 4.243881 4.787995 0.000000 5 N 5.467714 3.874847 5.517405 2.839238 0.000000 6 N 5.981015 5.183634 6.110115 3.094987 1.352178 7 N 7.656832 5.292380 5.429337 4.451660 2.190468 8 N 2.553381 5.243007 7.425917 2.770035 4.368970 9 N 9.349609 12.645332 13.140879 8.990209 10.099114 10 C 7.258119 5.827207 6.012262 4.043055 2.083032 11 C 6.608397 3.986967 5.080709 3.766823 1.344799 12 C 4.095292 3.022339 5.800714 2.419306 1.446796 13 C 4.035174 2.884948 4.878789 1.403529 2.488048 14 C 2.848408 2.997993 5.891114 2.440608 3.845799 15 C 3.718529 3.811449 5.632775 2.950460 5.044466 16 C 1.733990 4.213326 7.179816 2.946260 4.275605 17 C 1.718386 6.313979 9.541650 4.990167 5.932945 18 C 2.539966 6.324388 8.795302 4.084117 5.335185 19 C 8.192656 11.533613 12.246226 7.960728 9.107106 20 C 3.986512 7.605679 9.489303 4.752003 6.026660 21 C 4.705066 8.677491 10.826490 6.061712 6.995400 22 C 6.079295 9.900656 11.618980 6.943132 7.894069 23 C 6.761463 10.172620 11.207127 6.745821 7.943056 24 C 6.292563 9.280894 9.921207 5.599502 7.103903 25 C 4.975515 7.967502 8.991151 4.470546 6.097121 26 C 5.263380 2.374624 3.622196 2.357384 2.980404 27 C 6.428821 3.623167 2.346636 2.644330 3.598691 28 C 7.598785 4.075780 1.343872 4.028693 4.599925 29 C 7.840676 3.615041 2.350669 4.942091 5.074908 30 C 6.919830 2.342507 3.607478 4.794232 4.654839 31 C 5.596021 1.355254 4.064681 3.683711 3.645406 32 H 8.055282 6.902127 6.645817 4.771393 3.124522 33 H 6.772932 3.363600 4.866855 4.242382 2.133764 34 H 4.137070 4.783576 5.734872 0.973614 3.220883 35 H 2.847055 2.274236 6.228818 3.356774 4.117660 36 H 2.454635 7.224234 10.620400 6.052793 6.858074 37 H 4.432981 8.679636 11.347305 6.562011 7.241108 38 H 6.778611 10.754757 12.657763 7.960074 8.731866 39 H 7.115157 9.727434 9.767949 5.788416 7.436489 40 H 4.914320 7.362184 7.999434 3.634025 5.620998 41 H 6.572345 4.511632 2.587748 2.245248 3.715853 42 H 8.874927 4.501425 2.594877 5.985299 6.036867 43 H 7.357889 2.554759 4.505969 5.763657 5.389211 44 H 4.133643 2.332138 6.139369 3.359861 2.075958 45 H 3.537307 3.865543 6.737837 2.713121 2.044083 46 H 4.210656 4.653492 5.518037 2.610345 5.164248 47 H 3.469139 4.388018 6.610549 3.935528 5.954261 48 H 4.613124 3.478456 4.914824 3.343816 5.238832 6 7 8 9 10 6 N 0.000000 7 N 2.261665 0.000000 8 N 4.460583 6.420551 0.000000 9 N 9.116792 11.207215 7.625155 0.000000 10 C 1.319938 1.359439 5.745079 9.896350 0.000000 11 C 2.203794 1.320741 5.643334 11.272330 2.087506 12 C 2.435988 3.601408 3.344914 9.964447 3.472917 13 C 3.302809 4.373072 2.957457 9.972124 4.272802 14 C 4.627999 5.867122 2.474932 10.038342 5.724072 15 C 5.746732 6.875467 3.182750 10.375597 6.758133 16 C 4.746972 6.430678 1.302561 8.885581 6.005800 17 C 6.066986 8.062206 2.305045 7.760450 7.385282 18 C 5.264273 7.371818 1.379605 6.862586 6.569779 19 C 8.192948 10.340534 6.482897 1.159655 9.058077 20 C 5.627631 7.855926 2.463233 5.387960 6.854697 21 C 6.510613 8.764071 3.726229 4.831153 7.699858 22 C 7.218900 9.473983 4.870978 3.508469 8.300640 23 C 7.146165 9.357001 5.079994 2.595351 8.131597 24 C 6.348334 8.508519 4.247435 3.510043 7.330922 25 C 5.538135 7.718862 2.868212 4.832873 6.652046 26 C 4.004078 4.280142 4.423017 11.315394 4.599432 27 C 4.347100 4.330252 5.191354 11.492480 4.675536 28 C 5.411702 4.865081 6.542517 12.807998 5.491720 29 C 6.105325 5.330834 7.211457 13.890914 6.172377 30 C 5.867028 5.286280 6.683471 13.754026 6.114677 31 C 4.884800 4.780397 5.352290 12.531279 5.377412 32 H 2.098944 2.151004 6.376440 9.609615 1.080713 33 H 3.231933 2.148098 6.120438 12.211201 3.147215 34 H 3.246848 4.988123 1.937989 8.133858 4.363310 35 H 5.105978 6.106357 3.316765 10.932182 6.143123 36 H 6.937412 8.959931 3.347602 7.717675 8.244931 37 H 6.874107 9.084734 4.065356 5.634841 8.089950 38 H 8.036651 10.276448 5.828120 3.489837 9.088540 39 H 6.612039 8.655627 4.887726 3.492742 7.471005 40 H 5.152166 7.215706 2.524421 5.646787 6.236075 41 H 4.136600 4.399548 4.942304 10.692843 4.475776 42 H 7.042116 6.038694 8.286281 14.893929 6.981528 43 H 6.665517 5.967872 7.441364 14.662359 6.889483 44 H 3.260288 3.972038 4.039403 10.879027 4.124437 45 H 2.515684 4.194370 2.735053 9.116736 3.750766 46 H 5.640063 6.898889 3.003223 9.652700 6.634254 47 H 6.653067 7.873618 3.485847 10.573526 7.728480 48 H 6.077522 6.861585 4.185566 11.332913 6.940737 11 12 13 14 15 11 C 0.000000 12 C 2.523531 0.000000 13 C 3.342314 1.553646 0.000000 14 C 4.761160 2.550016 1.563988 0.000000 15 C 5.836971 3.921531 2.559834 1.535492 0.000000 16 C 5.440856 2.967475 2.521391 1.506372 2.487598 17 C 7.217618 4.773396 4.810795 3.917127 4.684936 18 C 6.661569 4.354039 4.257686 3.669265 4.360429 19 C 10.318044 8.893363 8.893149 8.910973 9.277591 20 C 7.362468 5.317680 5.263202 4.931888 5.495583 21 C 8.331551 6.337400 6.493647 6.138012 6.787661 22 C 9.200989 7.409554 7.556216 7.334585 7.902795 23 C 9.203180 7.604109 7.591059 7.529243 7.942884 24 C 8.334708 6.779995 6.572832 6.589863 6.879066 25 C 7.371411 5.594136 5.324713 5.230272 5.568081 26 C 3.217654 2.512203 1.526241 2.538015 3.004332 27 C 3.596347 3.566560 2.532753 3.629333 3.683117 28 C 4.231088 4.701455 3.806311 4.779395 4.686908 29 C 4.541322 5.063086 4.350575 5.133844 5.128667 30 C 4.241754 4.382826 3.849022 4.427798 4.661853 31 C 3.585017 3.107900 2.563119 3.125076 3.627282 32 H 3.130902 4.459236 5.201357 6.632893 7.612380 33 H 1.080537 2.856805 3.532104 4.814499 5.835107 34 H 4.351371 2.648760 1.924632 2.495975 3.085169 35 H 4.879862 2.752150 2.166718 1.092281 2.154959 36 H 8.142145 5.731441 5.869795 4.953868 5.684951 37 H 8.570803 6.485568 6.781829 6.303494 7.067734 38 H 10.029336 8.262015 8.512713 8.264318 8.883632 39 H 8.586969 7.243673 6.917981 7.065375 7.216185 40 H 6.837365 5.127812 4.621084 4.608149 4.788855 41 H 3.894954 3.805303 2.724303 3.871216 3.833628 42 H 5.365000 6.107569 5.433400 6.185683 6.096908 43 H 4.901132 5.065939 4.698238 5.102193 5.375134 44 H 2.739317 1.090525 2.189908 2.811185 4.229533 45 H 3.310232 1.090409 2.180697 2.759885 4.196488 46 H 6.013656 4.218022 2.779382 2.168782 1.091938 47 H 6.795721 4.716670 3.511116 2.172244 1.092444 48 H 5.800341 4.243069 2.824389 2.173790 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431652 0.000000 18 C 2.226563 1.365945 0.000000 19 C 7.735491 6.614234 5.702936 0.000000 20 C 3.596431 2.537592 1.474717 4.228307 0.000000 21 C 4.717067 3.035142 2.503586 3.719921 1.400045 22 C 5.972962 4.411881 3.775514 2.453714 2.420795 23 C 6.316710 5.203144 4.267249 1.435696 2.792611 24 C 5.537965 4.939001 3.764602 2.454328 2.420708 25 C 4.155209 3.756349 2.486637 3.720894 1.399588 26 C 3.866585 6.243112 5.750340 10.265331 6.752593 27 C 4.882977 7.242696 6.558720 10.508017 7.369491 28 C 6.138758 8.536297 7.912740 11.844688 8.751173 29 C 6.585570 8.990768 8.553143 12.888112 9.542783 30 C 5.873501 8.211958 7.955607 12.699929 9.081579 31 C 4.526832 6.845991 6.598038 11.455961 7.748323 32 H 6.799723 8.000025 7.096454 8.866512 7.171714 33 H 5.699168 7.612314 7.191562 11.226110 8.044368 34 H 2.462914 4.205506 3.185657 7.076937 3.780277 35 H 2.119928 4.266261 4.328801 9.791392 5.699040 36 H 3.490166 1.079733 2.208305 6.610997 2.939487 37 H 4.822910 2.753839 2.728930 4.585185 2.160742 38 H 6.860080 5.077952 4.649039 2.674487 3.403820 39 H 6.179479 5.875476 4.633338 2.675605 3.403770 40 H 3.777075 4.022292 2.685788 4.594597 2.150423 41 H 4.905339 7.146677 6.288467 9.751458 6.912310 42 H 7.650912 10.058654 9.631108 13.907184 10.614850 43 H 6.516475 8.769542 8.653862 13.590294 9.854838 44 H 3.359612 5.097983 4.953404 9.791524 6.061368 45 H 2.575932 3.926654 3.506016 8.032577 4.421735 46 H 2.772165 4.808572 4.204566 8.591779 5.104612 47 H 2.697746 4.501812 4.416379 9.466015 5.610445 48 H 3.440251 5.716981 5.413287 10.251055 6.539326 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407741 1.399515 0.000000 24 C 2.788405 2.425783 1.398919 0.000000 25 C 2.413818 2.788716 2.407919 1.386184 0.000000 26 C 8.008291 9.045850 9.003408 7.910394 6.707256 27 C 8.683720 9.587239 9.345962 8.140643 7.064187 28 C 10.066949 10.970772 10.707065 9.481798 8.429509 29 C 10.820866 11.824361 11.687718 10.518068 9.384349 30 C 10.294377 11.398213 11.424010 10.348429 9.125379 31 C 8.937429 10.065512 10.151101 9.125884 7.870633 32 H 7.926651 8.358738 8.084800 7.338393 6.851654 33 H 9.043276 9.999691 10.059146 9.171652 8.125388 34 H 5.098340 5.983882 5.823642 4.714283 3.533573 35 H 6.793284 8.061582 8.386544 7.535094 6.162567 36 H 2.942427 4.261573 5.271973 5.280315 4.280349 37 H 1.084489 2.133655 3.385909 3.872646 3.401343 38 H 2.147249 1.083891 2.156822 3.407356 3.872578 39 H 3.872378 3.407495 2.156268 1.083982 2.147822 40 H 3.395003 3.872278 3.391187 2.142888 1.083578 41 H 8.245288 9.033897 8.660642 7.402625 6.427964 42 H 11.898974 12.891390 12.726883 11.537670 10.425777 43 H 11.020436 12.176439 12.285761 11.256675 10.000931 44 H 6.998634 8.151229 8.472310 7.719733 6.495200 45 H 5.340063 6.428759 6.725957 6.025148 4.851190 46 H 6.463477 7.450180 7.320366 6.160042 4.928809 47 H 6.816150 7.972929 8.115232 7.141957 5.826053 48 H 7.844871 8.946921 8.939170 7.825490 6.543360 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405876 1.385419 0.000000 29 C 2.824761 2.428689 1.385026 0.000000 30 C 2.442849 2.786038 2.381153 1.390386 0.000000 31 C 1.394830 2.379009 2.720842 2.393826 1.384211 32 H 5.571771 5.507864 6.291913 7.061855 7.112834 33 H 3.039398 3.519027 3.894064 3.886052 3.446275 34 H 3.197173 3.608531 4.993082 5.876742 5.635467 35 H 2.757103 4.038841 4.997453 5.053918 4.097870 36 H 7.296580 8.317756 9.606248 10.030175 9.206776 37 H 8.305316 9.121298 10.489903 11.129245 10.478470 38 H 10.017057 10.603164 11.987484 12.810854 12.338998 39 H 8.138552 8.184628 9.473100 10.602345 10.574174 40 H 5.902706 6.144989 7.488769 8.492699 8.324776 41 H 2.145672 1.081628 2.146298 3.402927 3.867561 42 H 3.907721 3.404368 2.147141 1.083154 2.162519 43 H 3.409889 3.868960 3.377809 2.162521 1.083422 44 H 2.748588 3.987440 4.922233 4.980845 4.053211 45 H 3.461274 4.469744 5.690423 6.120568 5.429250 46 H 3.331981 3.678358 4.772041 5.478115 5.250479 47 H 4.011354 4.743884 5.668831 5.992968 5.429283 48 H 2.669550 3.206170 3.958438 4.274000 3.879715 31 32 33 34 35 31 C 0.000000 32 H 6.415957 0.000000 33 H 2.987594 4.161821 0.000000 34 H 4.435573 4.998871 4.917446 0.000000 35 H 2.822256 7.126009 4.727805 3.497606 0.000000 36 H 7.843283 8.811978 8.542705 5.245254 5.211428 37 H 9.099649 8.383632 9.217277 5.628482 6.805562 38 H 10.991812 9.103895 10.832876 7.004440 8.928715 39 H 9.427754 7.387954 9.449158 4.999844 8.072982 40 H 7.127802 6.501497 7.550141 2.758663 5.623416 41 H 3.366851 5.163555 4.095508 3.167668 4.521553 42 H 3.386770 7.822693 4.648242 6.929944 6.061443 43 H 2.135371 7.906517 3.970834 6.557146 4.570403 44 H 2.817198 5.159675 2.705489 3.630494 2.567649 45 H 4.112232 4.598882 3.800749 2.535865 3.068606 46 H 4.260008 7.380984 6.168377 2.655988 3.061214 47 H 4.435590 8.581394 6.759754 3.899416 2.514431 48 H 3.079942 7.835961 5.637774 3.750210 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.336722 0.000000 38 H 4.727217 2.458328 0.000000 39 H 6.290800 4.956580 4.301971 0.000000 40 H 4.746313 4.297224 4.956148 2.472964 0.000000 41 H 8.222396 8.794451 10.072111 7.344074 5.464080 42 H 11.094147 12.212329 13.882338 11.581323 9.514488 43 H 9.715136 11.120664 13.085362 11.534961 9.242025 44 H 5.988239 7.001098 8.947694 8.244495 6.076560 45 H 4.832328 5.444083 7.240953 6.600400 4.559955 46 H 5.819658 6.901253 8.477549 6.381042 4.040717 47 H 5.393981 7.007404 8.907420 7.552714 5.154608 48 H 6.714857 8.126391 9.937745 8.086803 5.700594 41 42 43 44 45 41 H 0.000000 42 H 4.287603 0.000000 43 H 4.950562 2.519429 0.000000 44 H 4.469841 5.977632 4.533309 0.000000 45 H 4.538942 7.175651 6.085007 1.772528 0.000000 46 H 3.517655 6.438429 6.085233 4.761982 4.407833 47 H 4.912333 6.912954 6.010227 4.911969 4.851028 48 H 3.563613 5.175632 4.578447 4.426183 4.754690 46 47 48 46 H 0.000000 47 H 1.776224 0.000000 48 H 1.774193 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321862 0.0729821 0.0655243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5542235649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5117693308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000177 0.000036 -0.000053 Rot= 1.000000 -0.000002 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2269 264. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2933 914. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356221 A.U. after 6 cycles NFock= 6 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 0.000001932 0.000002911 -0.000000874 2 9 0.000016253 -0.000005818 -0.000007254 3 9 -0.000000487 -0.000000584 -0.000004307 4 8 0.000000762 0.000002025 0.000002238 5 7 -0.000012268 0.000004498 -0.000016456 6 7 -0.000003846 -0.000002949 0.000003590 7 7 -0.000022813 0.000007967 -0.000017606 8 7 -0.000007791 0.000002749 0.000015039 9 7 0.000033632 -0.000024198 0.000023788 10 6 -0.000001079 -0.000007723 -0.000000869 11 6 0.000035904 0.000005474 0.000010473 12 6 -0.000007222 -0.000018989 -0.000005733 13 6 0.000008837 0.000011400 -0.000000834 14 6 -0.000019747 0.000013514 -0.000002251 15 6 -0.000003493 0.000004755 -0.000000732 16 6 0.000007932 -0.000003172 -0.000001512 17 6 -0.000012113 0.000006491 0.000009881 18 6 0.000005461 0.000010044 -0.000035031 19 6 -0.000037837 0.000020351 -0.000017393 20 6 -0.000005496 0.000001430 0.000014277 21 6 -0.000001588 0.000003264 0.000003545 22 6 0.000003475 -0.000014041 0.000002699 23 6 -0.000004544 0.000002754 -0.000000784 24 6 -0.000005898 0.000010975 -0.000018104 25 6 0.000027875 -0.000014161 -0.000006470 26 6 -0.000003720 0.000005073 -0.000001319 27 6 -0.000006967 0.000005328 -0.000000897 28 6 0.000019501 -0.000017158 0.000014883 29 6 -0.000009356 0.000008875 -0.000007344 30 6 -0.000010366 0.000002561 -0.000002109 31 6 -0.000009677 -0.000000631 0.000029018 32 1 0.000005018 0.000000297 0.000001054 33 1 0.000011238 -0.000006392 0.000014663 34 1 -0.000000444 -0.000002751 -0.000004698 35 1 0.000003562 -0.000003483 0.000003484 36 1 -0.000001012 -0.000004240 0.000002993 37 1 0.000003152 -0.000003538 0.000002565 38 1 0.000001177 0.000000057 0.000003593 39 1 0.000000354 -0.000004864 -0.000002470 40 1 -0.000003357 -0.000006527 0.000004523 41 1 0.000001652 -0.000001351 -0.000000761 42 1 0.000001893 0.000005311 -0.000004908 43 1 -0.000000010 0.000003230 0.000001153 44 1 -0.000000008 0.000000318 0.000004005 45 1 0.000000275 -0.000002728 -0.000008478 46 1 0.000002393 -0.000003435 0.000002082 47 1 -0.000000416 0.000005140 0.000000326 48 1 -0.000000721 0.000001943 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037837 RMS 0.000010587 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 0.000047241 RMS 0.000006486 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 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 DE= 2.04D-08 DEPred=-2.63D-10 R=-7.75D+01 Trust test=-7.75D+01 RLast= 1.40D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00224 0.00237 0.00366 0.00414 Eigenvalues --- 0.00572 0.00742 0.00786 0.00966 0.01199 Eigenvalues --- 0.01380 0.01600 0.01717 0.01826 0.01866 Eigenvalues --- 0.01933 0.01983 0.02039 0.02060 0.02093 Eigenvalues --- 0.02162 0.02199 0.02244 0.02256 0.02306 Eigenvalues --- 0.02372 0.02544 0.02554 0.02596 0.02771 Eigenvalues --- 0.03228 0.03335 0.03739 0.03968 0.04383 Eigenvalues --- 0.04416 0.04685 0.04805 0.05102 0.05234 Eigenvalues --- 0.05579 0.05783 0.06231 0.06484 0.06738 Eigenvalues --- 0.07495 0.07648 0.07847 0.07982 0.10630 Eigenvalues --- 0.11030 0.12438 0.13151 0.13575 0.13960 Eigenvalues --- 0.14402 0.14637 0.14735 0.15020 0.15119 Eigenvalues --- 0.15533 0.15614 0.15842 0.16048 0.16266 Eigenvalues --- 0.16347 0.17697 0.17908 0.18879 0.19769 Eigenvalues --- 0.20358 0.20711 0.20946 0.21287 0.21471 Eigenvalues --- 0.21927 0.22352 0.22802 0.23026 0.23593 Eigenvalues --- 0.24026 0.24350 0.24510 0.25190 0.25763 Eigenvalues --- 0.26979 0.27501 0.28027 0.28783 0.29258 Eigenvalues --- 0.30177 0.31675 0.32201 0.33023 0.33100 Eigenvalues --- 0.33474 0.33909 0.34072 0.34186 0.34663 Eigenvalues --- 0.34815 0.35119 0.35311 0.35404 0.35518 Eigenvalues --- 0.35681 0.35775 0.35785 0.36345 0.36573 Eigenvalues --- 0.36875 0.37484 0.37693 0.38060 0.38442 Eigenvalues --- 0.39209 0.41114 0.42130 0.42995 0.43581 Eigenvalues --- 0.43669 0.45210 0.45680 0.45804 0.46652 Eigenvalues --- 0.47843 0.48340 0.49146 0.49648 0.50016 Eigenvalues --- 0.50505 0.51880 0.52991 0.53427 0.57221 Eigenvalues --- 0.59106 0.63766 1.23504 Eigenvalue 1 is 9.15D-07 Eigenvector: D73 D75 D74 D76 D67 1 -0.32675 -0.27724 -0.25428 -0.20478 -0.19295 D63 D65 D14 D57 D54 1 -0.18023 -0.17231 0.14961 0.14445 0.14244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-1.71634648D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00677 0.43721 0.38717 0.02770 0.14115 Iteration 1 RMS(Cart)= 0.00020971 RMS(Int)= 0.00000002 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 3.27677 0.00000 0.00000 0.00001 0.00001 3.27678 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56106 -0.00002 -0.00005 0.00000 -0.00005 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65229 0.00000 0.00000 0.00002 0.00002 2.65231 R6 1.83986 0.00000 -0.00001 0.00000 -0.00001 1.83986 R7 2.55525 0.00000 0.00002 0.00001 0.00003 2.55528 R8 2.54130 0.00000 -0.00001 -0.00001 -0.00002 2.54128 R9 2.73405 0.00001 0.00002 -0.00001 0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56897 0.00001 0.00003 0.00000 0.00004 2.56900 R12 2.49584 -0.00003 -0.00006 0.00001 -0.00005 2.49579 R13 2.46148 0.00000 0.00001 -0.00001 0.00000 2.46148 R14 2.60708 -0.00001 -0.00004 0.00000 -0.00004 2.60704 R15 2.19143 0.00005 0.00004 0.00001 0.00004 2.19147 R16 2.04225 0.00000 0.00001 0.00000 0.00001 2.04227 R17 2.04192 -0.00002 -0.00004 0.00000 -0.00005 2.04187 R18 2.93596 -0.00002 -0.00009 -0.00002 -0.00011 2.93585 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06080 R20 2.06057 -0.00001 -0.00002 -0.00001 -0.00003 2.06055 R21 2.95551 0.00000 0.00002 0.00000 0.00002 2.95553 R22 2.88418 -0.00001 -0.00004 0.00000 -0.00004 2.88414 R23 2.90166 0.00000 -0.00001 -0.00001 -0.00002 2.90164 R24 2.84663 0.00001 0.00002 0.00001 0.00003 2.84666 R25 2.06411 -0.00001 -0.00002 0.00000 -0.00002 2.06409 R26 2.06346 0.00001 0.00001 0.00000 0.00002 2.06348 R27 2.06442 0.00000 -0.00001 0.00000 -0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58126 0.00001 0.00003 0.00000 0.00004 2.58130 R30 2.04040 0.00000 0.00001 0.00000 0.00001 2.04041 R31 2.78681 0.00003 0.00007 0.00001 0.00008 2.78689 R32 2.71307 0.00000 0.00001 -0.00001 0.00000 2.71307 R33 2.64570 0.00001 0.00001 0.00000 0.00001 2.64571 R34 2.64484 0.00002 0.00006 0.00000 0.00006 2.64490 R35 2.61838 0.00000 0.00002 0.00000 0.00002 2.61840 R36 2.04939 0.00000 -0.00001 0.00000 -0.00001 2.04938 R37 2.64470 -0.00001 -0.00002 -0.00001 -0.00003 2.64467 R38 2.04826 0.00000 0.00001 0.00000 0.00001 2.04827 R39 2.64357 0.00001 0.00003 0.00000 0.00003 2.64360 R40 2.61951 -0.00001 -0.00003 -0.00001 -0.00004 2.61947 R41 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 R42 2.04767 -0.00001 -0.00001 0.00000 -0.00001 2.04765 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63585 -0.00001 -0.00003 0.00000 -0.00003 2.63582 R45 2.61806 0.00000 -0.00002 0.00000 -0.00002 2.61804 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61732 0.00002 0.00006 0.00000 0.00005 2.61737 R48 2.62745 0.00001 0.00001 0.00000 0.00001 2.62746 R49 2.04686 0.00001 0.00002 0.00000 0.00001 2.04688 R50 2.61578 0.00001 0.00003 0.00001 0.00004 2.61582 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56297 0.00000 0.00001 0.00000 0.00002 1.56299 A2 1.86266 0.00000 0.00002 0.00000 0.00002 1.86268 A3 1.91284 -0.00001 -0.00004 0.00000 -0.00003 1.91281 A4 2.11103 -0.00001 -0.00005 -0.00001 -0.00006 2.11097 A5 2.25732 0.00002 0.00010 0.00000 0.00010 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78555 -0.00001 -0.00002 0.00000 -0.00002 1.78553 A8 1.95815 0.00000 0.00000 0.00001 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12252 0.00000 0.00001 0.00000 0.00002 2.12253 A11 2.15101 0.00000 -0.00001 0.00000 -0.00001 2.15100 A12 1.92897 0.00002 0.00006 0.00000 0.00005 1.92903 A13 2.14432 -0.00001 -0.00005 0.00002 -0.00003 2.14429 A14 2.20987 -0.00001 -0.00001 -0.00002 -0.00002 2.20984 A15 1.95459 0.00001 0.00004 -0.00001 0.00003 1.95462 A16 1.90234 0.00000 0.00002 0.00000 0.00002 1.90236 A17 1.85876 0.00000 -0.00002 0.00000 -0.00002 1.85874 A18 1.93046 0.00000 0.00004 0.00001 0.00005 1.93051 A19 1.91791 -0.00001 -0.00006 0.00000 -0.00006 1.91785 A20 1.89767 0.00000 -0.00001 0.00000 -0.00002 1.89766 A21 1.91443 0.00001 0.00002 -0.00001 0.00002 1.91445 A22 1.92935 0.00000 0.00002 -0.00001 0.00001 1.92936 A23 1.86881 0.00000 0.00001 0.00000 0.00001 1.86882 A24 1.91561 -0.00001 -0.00008 0.00001 -0.00007 1.91554 A25 1.90775 0.00000 0.00000 0.00001 0.00001 1.90776 A26 1.92728 0.00001 0.00003 0.00000 0.00003 1.92731 A27 1.94351 0.00000 -0.00001 0.00000 -0.00001 1.94350 A28 1.92679 0.00000 0.00000 0.00000 -0.00001 1.92678 A29 1.88487 0.00000 0.00003 0.00000 0.00003 1.88490 A30 1.91505 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90270 A32 1.88974 0.00000 -0.00001 0.00001 -0.00001 1.88973 A33 1.92197 0.00000 0.00002 0.00001 0.00002 1.92200 A34 1.92623 0.00000 -0.00002 -0.00001 -0.00003 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98460 0.00000 -0.00001 -0.00001 -0.00002 1.98458 A40 2.14500 -0.00001 -0.00004 0.00001 -0.00003 2.14497 A41 2.15350 0.00001 0.00005 0.00000 0.00005 2.15355 A42 1.92603 0.00000 -0.00003 0.00000 -0.00003 1.92600 A43 2.11039 0.00000 0.00003 0.00001 0.00004 2.11043 A44 2.24654 0.00000 -0.00001 -0.00001 -0.00002 2.24652 A45 1.99292 0.00000 0.00002 0.00000 0.00002 1.99293 A46 2.08164 0.00001 0.00006 0.00001 0.00006 2.08170 A47 2.20858 -0.00001 -0.00008 0.00000 -0.00008 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11362 A49 2.09041 0.00001 0.00001 0.00000 0.00001 2.09042 A50 2.07916 -0.00001 -0.00001 0.00000 -0.00001 2.07915 A51 2.10646 0.00000 0.00001 0.00000 0.00000 2.10646 A52 2.09981 0.00000 0.00003 0.00000 0.00003 2.09984 A53 2.07676 -0.00001 -0.00003 0.00000 -0.00003 2.07673 A54 2.08832 0.00000 -0.00001 0.00000 -0.00001 2.08831 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09985 A56 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A57 2.09197 -0.00001 -0.00005 0.00000 -0.00005 2.09193 A58 2.09356 0.00001 0.00003 0.00000 0.00003 2.09359 A59 2.09764 0.00000 0.00002 0.00001 0.00002 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A62 2.09979 0.00000 0.00001 0.00000 0.00001 2.09980 A63 2.10616 0.00000 0.00000 0.00000 -0.00001 2.10615 A64 2.08481 0.00000 0.00000 0.00000 -0.00001 2.08481 A65 2.09220 0.00000 0.00000 0.00001 0.00001 2.09221 A66 2.09877 0.00000 0.00001 0.00001 0.00002 2.09879 A67 2.13997 -0.00001 -0.00003 -0.00001 -0.00004 2.13992 A68 2.04400 0.00001 0.00003 0.00000 0.00002 2.04403 A69 2.09313 0.00000 0.00001 0.00000 0.00000 2.09313 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10165 0.00000 -0.00001 0.00000 -0.00001 2.10164 A72 2.06961 0.00001 0.00003 0.00000 0.00003 2.06964 A73 2.07590 0.00000 -0.00001 -0.00001 -0.00002 2.07588 A74 2.13768 -0.00001 -0.00002 0.00001 -0.00001 2.13767 A75 2.06251 0.00000 0.00001 -0.00001 0.00000 2.06251 A76 2.10153 0.00000 -0.00001 0.00001 0.00000 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D66 1.36019 0.00000 0.00011 -0.00001 0.00010 1.36030 D67 0.30819 0.00000 0.00008 -0.00004 0.00004 0.30823 D68 -2.84819 0.00000 0.00010 -0.00001 0.00009 -2.84810 D69 -0.01463 0.00000 0.00001 0.00001 0.00002 -0.01461 D70 3.13812 0.00000 0.00000 -0.00001 -0.00001 3.13811 D71 3.10391 0.00000 -0.00013 0.00001 -0.00012 3.10379 D72 -0.02652 0.00000 -0.00014 -0.00001 -0.00015 -0.02667 D73 2.83228 0.00000 -0.00012 -0.00010 -0.00022 2.83207 D74 -0.30748 0.00000 -0.00015 -0.00007 -0.00022 -0.30770 D75 -0.32098 0.00000 -0.00011 -0.00008 -0.00019 -0.32117 D76 2.82244 0.00000 -0.00014 -0.00005 -0.00019 2.82225 D77 3.13163 0.00000 -0.00002 0.00005 0.00002 3.13165 D78 -0.02917 0.00000 0.00002 0.00000 0.00002 -0.02914 D79 -0.01178 0.00000 0.00001 0.00002 0.00003 -0.01175 D80 3.11061 0.00000 0.00005 -0.00003 0.00003 3.11064 D81 -3.13517 0.00000 -0.00006 -0.00001 -0.00007 -3.13524 D82 0.00051 0.00000 -0.00012 -0.00001 -0.00013 0.00038 D83 0.00821 0.00000 -0.00009 0.00002 -0.00007 0.00814 D84 -3.13930 0.00000 -0.00015 0.00002 -0.00013 -3.13943 D85 0.00719 0.00000 0.00008 -0.00004 0.00004 0.00723 D86 3.13906 0.00000 -0.00001 -0.00004 -0.00005 3.13901 D87 -3.11545 0.00000 0.00004 0.00001 0.00004 -3.11541 D88 0.01642 0.00000 -0.00005 0.00000 -0.00005 0.01637 D89 3.13876 0.00000 -0.00003 0.00004 0.00001 3.13877 D90 0.00105 0.00000 -0.00009 0.00002 -0.00007 0.00098 D91 0.00686 0.00000 0.00006 0.00004 0.00010 0.00696 D92 -3.13084 0.00000 0.00000 0.00002 0.00002 -3.13082 D93 3.14092 0.00000 -0.00005 0.00000 -0.00006 3.14087 D94 0.00205 0.00000 0.00004 -0.00003 0.00001 0.00206 D95 -0.00456 0.00000 0.00001 0.00002 0.00003 -0.00454 D96 3.13974 0.00000 0.00011 -0.00001 0.00010 3.13984 D97 -0.00013 0.00000 0.00008 -0.00004 0.00005 -0.00009 D98 -3.13579 0.00000 0.00014 -0.00004 0.00011 -3.13568 D99 3.13874 0.00000 -0.00001 -0.00001 -0.00003 3.13871 D100 0.00308 0.00000 0.00004 -0.00001 0.00003 0.00312 D101 -3.10890 0.00000 0.00004 -0.00003 0.00000 -3.10890 D102 0.02622 0.00000 0.00004 -0.00001 0.00003 0.02625 D103 0.00141 0.00000 0.00001 -0.00003 -0.00002 0.00139 D104 3.13654 0.00000 0.00002 -0.00001 0.00001 3.13654 D105 -0.02323 0.00000 -0.00007 0.00003 -0.00003 -0.02326 D106 3.10763 0.00000 -0.00004 0.00004 -0.00001 3.10762 D107 -3.13274 0.00000 -0.00004 0.00003 -0.00001 -3.13275 D108 -0.00189 0.00000 -0.00002 0.00003 0.00002 -0.00187 D109 3.13967 0.00000 0.00002 0.00003 0.00005 3.13972 D110 -0.00004 0.00000 0.00003 0.00001 0.00003 0.00000 D111 0.00459 0.00000 0.00002 0.00001 0.00003 0.00462 D112 -3.13511 0.00000 0.00002 -0.00002 0.00001 -3.13511 D113 -3.14065 0.00000 -0.00005 -0.00001 -0.00006 -3.14071 D114 0.00009 0.00000 -0.00008 -0.00002 -0.00010 -0.00001 D115 -0.00096 0.00000 -0.00006 0.00002 -0.00004 -0.00100 D116 3.13979 0.00000 -0.00008 0.00000 -0.00008 3.13971 D117 0.00052 0.00000 0.00005 -0.00002 0.00003 0.00055 D118 3.14122 0.00000 0.00000 -0.00002 -0.00003 3.14119 D119 -3.14022 0.00000 0.00007 0.00000 0.00007 -3.14015 D120 0.00048 0.00000 0.00002 -0.00001 0.00001 0.00049 D121 3.13197 0.00000 0.00001 -0.00001 0.00000 3.13198 D122 0.00093 0.00000 -0.00001 -0.00001 -0.00002 0.00091 D123 -0.00874 0.00000 0.00006 0.00000 0.00006 -0.00868 D124 -3.13979 0.00000 0.00004 0.00000 0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001075 0.000006 NO RMS Displacement 0.000210 0.000004 NO Predicted change in Energy=-2.050995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992100 7.926225 6.673680 2 9 0 -2.014834 10.809344 2.836355 3 9 0 2.403609 9.481286 -0.007266 4 8 0 1.073322 8.394747 4.462091 5 7 0 1.118678 11.163828 5.087835 6 7 0 2.143213 10.900617 5.930138 7 7 0 2.713847 12.533211 4.472674 8 7 0 -0.509866 7.358206 6.485036 9 7 0 3.787424 4.284701 11.983368 10 6 0 3.070900 11.746301 5.522156 11 6 0 1.479566 12.132324 4.227467 12 6 0 -0.105632 10.394844 5.142232 13 6 0 -0.065305 9.168653 4.189100 14 6 0 -1.364276 8.316370 4.369040 15 6 0 -1.369583 7.100463 3.431357 16 6 0 -1.497289 7.857289 5.797592 17 6 0 -2.208362 7.236629 8.038618 18 6 0 -0.889767 7.008665 7.764391 19 6 0 2.997226 4.747657 11.271953 20 6 0 0.110838 6.432093 8.681594 21 6 0 -0.107404 6.403020 10.064224 22 6 0 0.833331 5.848640 10.917194 23 6 0 2.017891 5.320008 10.391877 24 6 0 2.251762 5.352060 9.013003 25 6 0 1.301770 5.905289 8.168666 26 6 0 0.057854 9.654036 2.747370 27 6 0 1.183314 9.331072 1.991508 28 6 0 1.306179 9.807567 0.696436 29 6 0 0.343054 10.607140 0.103604 30 6 0 -0.785380 10.935797 0.846442 31 6 0 -0.906438 10.458277 2.140047 32 1 0 4.037437 11.801902 6.002438 33 1 0 0.820351 12.509059 3.458694 34 1 0 0.916307 7.957439 5.317677 35 1 0 -2.220444 8.952020 4.132445 36 1 0 -2.756593 7.023090 8.943977 37 1 0 -1.010379 6.831662 10.484953 38 1 0 0.659136 5.831531 11.986863 39 1 0 3.170912 4.943311 8.609133 40 1 0 1.477003 5.926906 7.099578 41 1 0 1.959096 8.713577 2.423698 42 1 0 0.474340 10.962659 -0.911092 43 1 0 -1.570796 11.558056 0.434469 44 1 0 -0.944951 11.045753 4.895033 45 1 0 -0.214902 10.059210 6.173914 46 1 0 -0.487695 6.482548 3.612477 47 1 0 -2.263819 6.495572 3.598314 48 1 0 -1.361910 7.422354 2.387606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898211 0.000000 3 F 8.727367 5.419646 0.000000 4 O 4.651698 4.243819 4.788046 0.000000 5 N 5.467675 3.874754 5.517432 2.839265 0.000000 6 N 5.980912 5.183550 6.110244 3.095031 1.352194 7 N 7.656799 5.292417 5.429582 4.451776 2.190478 8 N 2.553374 5.242914 7.426021 2.770056 4.368877 9 N 9.349623 12.645355 13.141338 8.990464 10.099157 10 C 7.258027 5.827187 6.012494 4.043139 2.083046 11 C 6.608405 3.987017 5.080829 3.766903 1.344789 12 C 4.095255 3.022240 5.800708 2.419279 1.446800 13 C 4.035206 2.884866 4.878808 1.403540 2.488025 14 C 2.848401 2.997877 5.891184 2.440632 3.845744 15 C 3.718481 3.811321 5.632888 2.950486 5.044433 16 C 1.733996 4.213242 7.179885 2.946264 4.275540 17 C 1.718384 6.313896 9.541751 4.990214 5.932892 18 C 2.539955 6.324276 8.795387 4.084132 5.335090 19 C 8.192646 11.533608 12.246649 7.960961 9.107114 20 C 3.986524 7.605631 9.489503 4.752115 6.026622 21 C 4.705042 8.677331 10.826626 6.061765 6.995214 22 C 6.079284 9.900534 11.619196 6.943242 7.893926 23 C 6.761462 10.172590 11.207461 6.746006 7.943027 24 C 6.292602 9.280989 9.921634 5.599774 7.104046 25 C 4.975589 7.967632 8.991533 4.470827 6.097317 26 C 5.263407 2.374593 3.622214 2.357382 2.980368 27 C 6.428873 3.623149 2.346654 2.644349 3.598669 28 C 7.598822 4.075775 1.343878 4.028702 4.599890 29 C 7.840692 3.615032 2.350687 4.942103 5.074846 30 C 6.919814 2.342500 3.607502 4.794228 4.654767 31 C 5.595989 1.355225 4.064711 3.683679 3.645320 32 H 8.055174 6.902119 6.646141 4.771514 3.124547 33 H 6.772981 3.363720 4.866929 4.242447 2.133717 34 H 4.137072 4.783504 5.734910 0.973612 3.220980 35 H 2.847030 2.274154 6.228901 3.356802 4.117597 36 H 2.454663 7.224193 10.620507 6.052850 6.858080 37 H 4.432955 8.679397 11.347356 6.562006 7.240817 38 H 6.778583 10.754559 12.657924 7.960140 8.731618 39 H 7.115228 9.727655 9.768536 5.788804 7.436803 40 H 4.914423 7.362486 7.999966 3.634493 5.621465 41 H 6.572413 4.511612 2.587770 2.245283 3.715866 42 H 8.874959 4.501428 2.594889 5.985319 6.036785 43 H 7.357856 2.554760 4.505997 5.763646 5.389110 44 H 4.133504 2.332101 6.139459 3.359866 2.075977 45 H 3.537261 3.865457 6.737773 2.712987 2.044061 46 H 4.210370 4.653566 5.518569 2.610579 5.164446 47 H 3.469155 4.387619 6.610566 3.935669 5.954207 48 H 4.613223 3.478417 4.914647 3.343560 5.238625 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460428 6.420483 0.000000 9 N 9.116763 11.207186 7.625274 0.000000 10 C 1.319937 1.359458 5.744946 9.896270 0.000000 11 C 2.203774 1.320714 5.643284 11.272329 2.087481 12 C 2.435961 3.601441 3.344802 9.964481 3.472914 13 C 3.302797 4.373140 2.957477 9.972318 4.272832 14 C 4.627942 5.867160 2.474981 10.038544 5.724063 15 C 5.746723 6.875572 3.182845 10.375940 6.758191 16 C 4.746860 6.430655 1.302562 8.885685 6.005717 17 C 6.066853 8.062126 2.305057 7.760437 7.385143 18 C 5.264099 7.371705 1.379584 6.862643 6.569604 19 C 8.192878 10.340472 6.482996 1.159678 9.057960 20 C 5.627502 7.855846 2.463296 5.387977 6.854549 21 C 6.510324 8.763797 3.726251 4.831157 7.699523 22 C 7.218656 9.473736 4.871036 3.508462 8.300335 23 C 7.146049 9.356902 5.080080 2.595372 8.131437 24 C 6.348411 8.508645 4.247567 3.510069 7.330984 25 C 5.538261 7.719046 2.868380 4.832881 6.652162 26 C 4.004085 4.280259 4.423041 11.315614 4.599506 27 C 4.347148 4.330405 5.191421 11.492803 4.675659 28 C 5.411749 4.865248 6.542574 12.808336 5.491858 29 C 6.105343 5.330964 7.211499 13.891210 6.172482 30 C 5.867015 5.286386 6.683473 13.754226 6.114746 31 C 4.884755 4.780477 5.352255 12.531415 5.377442 32 H 2.098958 2.151019 6.376308 9.609493 1.080720 33 H 3.231886 2.148038 6.120417 12.211211 3.147165 34 H 3.246954 4.988273 1.937983 8.134111 4.363435 35 H 5.105903 6.106383 3.316776 10.932307 6.143096 36 H 6.937330 8.959894 3.347607 7.717566 8.244833 37 H 6.873709 9.084328 4.065353 5.634818 8.089492 38 H 8.036295 10.276059 5.828156 3.489826 9.088100 39 H 6.612312 8.655968 4.887907 3.492752 7.471285 40 H 5.152595 7.216209 2.524665 5.646795 6.236516 41 H 4.136686 4.399722 4.942395 10.693224 4.475932 42 H 7.042118 6.038788 8.286341 14.894253 6.981612 43 H 6.665469 5.967930 7.441349 14.662513 6.889509 44 H 3.260256 3.972118 4.039234 10.878957 4.124453 45 H 2.515572 4.194338 2.734817 9.116651 3.750675 46 H 5.640263 6.899299 3.003142 9.652927 6.634574 47 H 6.653102 7.873675 3.486209 10.574244 7.728555 48 H 6.077314 6.861499 4.185573 11.333100 6.940586 11 12 13 14 15 11 C 0.000000 12 C 2.523585 0.000000 13 C 3.342371 1.553587 0.000000 14 C 4.761195 2.549915 1.563998 0.000000 15 C 5.837042 3.921430 2.559829 1.535483 0.000000 16 C 5.440853 2.967389 2.521409 1.506389 2.487602 17 C 7.217583 4.773348 4.810841 3.917157 4.684970 18 C 6.661490 4.353940 4.257698 3.669286 4.360486 19 C 10.318013 8.893365 8.893318 8.911152 9.277913 20 C 7.362425 5.317645 5.263296 4.931996 5.495758 21 C 8.331334 6.337245 6.493657 6.138058 6.787817 22 C 9.200801 7.409440 7.556274 7.334677 7.903015 23 C 9.203118 7.604083 7.591193 7.529396 7.943163 24 C 8.334843 6.780106 6.573067 6.590087 6.879376 25 C 7.371609 5.594299 5.324977 5.230513 5.568363 26 C 3.217741 2.512148 1.526221 2.538035 3.004355 27 C 3.596427 3.566519 2.532753 3.629393 3.683213 28 C 4.231163 4.701405 3.806295 4.779437 4.686993 29 C 4.541376 5.063019 4.350550 5.133863 5.128728 30 C 4.241814 4.382751 3.848983 4.427778 4.661852 31 C 3.585076 3.107802 2.563056 3.125027 3.627244 32 H 3.130879 4.459236 5.201412 6.632905 7.612480 33 H 1.080512 2.856860 3.532165 4.814557 5.835192 34 H 4.351492 2.648789 1.924652 2.495957 3.085110 35 H 4.879901 2.752062 2.166741 1.092269 2.154937 36 H 8.142161 5.731456 5.869866 4.953904 5.684960 37 H 8.570471 6.485330 6.781774 6.303490 7.067850 38 H 10.029024 8.261820 8.512714 8.264372 8.883838 39 H 8.587290 7.243918 6.918331 7.065681 7.216562 40 H 6.837853 5.128198 4.621528 4.608497 4.789169 41 H 3.895043 3.805284 2.724323 3.871296 3.833747 42 H 5.365015 6.107497 5.433382 6.185722 6.097005 43 H 4.901156 5.065847 4.698192 5.102159 5.375124 44 H 2.739446 1.090526 2.189892 2.811056 4.229418 45 H 3.310239 1.090394 2.180587 2.759732 4.196319 46 H 6.014008 4.218078 2.779580 2.168798 1.091948 47 H 6.795715 4.716544 3.511105 2.172212 1.092441 48 H 5.800249 4.242865 2.824204 2.173788 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.226554 1.365965 0.000000 19 C 7.735574 6.614196 5.702970 0.000000 20 C 3.596488 2.537594 1.474757 4.228300 0.000000 21 C 4.717078 3.035129 2.503623 3.719887 1.400050 22 C 5.973004 4.411871 3.775564 2.453663 2.420809 23 C 6.316782 5.203122 4.267285 1.435694 2.792606 24 C 5.538088 4.939001 3.764648 2.454359 2.420714 25 C 4.155361 3.756382 2.486707 3.720897 1.399620 26 C 3.866604 6.243148 5.750345 10.265524 6.752684 27 C 4.883026 7.242768 6.558766 10.508313 7.369636 28 C 6.138796 8.536355 7.912776 11.844995 8.751310 29 C 6.585594 8.990802 8.553159 12.888375 9.542896 30 C 5.873493 8.211950 7.955582 12.700097 9.081639 31 C 4.526796 6.845959 6.597980 11.456068 7.748345 32 H 6.799642 7.999860 7.096262 8.866353 7.171535 33 H 5.699199 7.612314 7.191513 11.226093 8.044353 34 H 2.462884 4.205549 3.185669 7.077170 3.780397 35 H 2.119930 4.266251 4.328783 9.791493 5.699093 36 H 3.490197 1.079737 2.208318 6.610862 2.939435 37 H 4.822898 2.753855 2.728980 4.585122 2.160760 38 H 6.860098 5.077941 4.649088 2.674424 3.403837 39 H 6.179655 5.875490 4.633399 2.675642 3.403788 40 H 3.777296 4.022324 2.685848 4.594608 2.150441 41 H 4.905404 7.146776 6.288541 9.751814 6.912489 42 H 7.650954 10.058703 9.631140 13.907473 10.614980 43 H 6.516454 8.769510 8.653815 13.590417 9.854870 44 H 3.359464 5.097819 4.953215 9.791419 6.061237 45 H 2.575770 3.926572 3.505835 8.032457 4.421600 46 H 2.771989 4.808332 4.204385 8.591979 5.104580 47 H 2.697900 4.502059 4.416727 9.466707 5.610950 48 H 3.440276 5.717072 5.413305 10.251229 6.539410 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407727 1.399498 0.000000 24 C 2.788413 2.425795 1.398934 0.000000 25 C 2.413845 2.788736 2.407914 1.386164 0.000000 26 C 8.008294 9.045906 9.003556 7.910650 6.707524 27 C 8.683789 9.587371 9.346194 8.140977 7.064510 28 C 10.067006 10.970897 10.707301 9.482139 8.429829 29 C 10.820882 11.824442 11.687917 10.518385 9.384656 30 C 10.294330 11.398220 11.424130 10.348674 9.125632 31 C 8.937346 10.065478 10.151168 9.126072 7.870840 32 H 7.926269 8.358376 8.084596 7.338433 6.851749 33 H 9.043090 9.999528 10.059105 9.171800 8.125600 34 H 5.098423 5.984021 5.823833 4.714538 3.533842 35 H 6.793257 8.061595 8.386625 7.535262 6.162763 36 H 2.942387 4.261509 5.271868 5.280219 4.280291 37 H 1.084486 2.133642 3.385880 3.872650 3.401380 38 H 2.147260 1.083895 2.156815 3.407374 3.872602 39 H 3.872389 3.407500 2.156278 1.083985 2.147814 40 H 3.395020 3.872290 3.391182 2.142870 1.083570 41 H 8.245407 9.034085 8.660927 7.402999 6.428314 42 H 11.899004 12.891486 12.727104 11.538011 10.426104 43 H 11.020349 12.176402 12.285841 11.256890 10.001161 44 H 6.998356 8.150993 8.472183 7.719766 6.495291 45 H 5.339831 6.428560 6.725817 6.025123 4.851225 46 H 6.463435 7.450224 7.320500 6.160219 4.928922 47 H 6.816648 7.973510 8.115878 7.142614 5.826661 48 H 7.844953 8.947040 8.939310 7.825639 6.543496 26 27 28 29 30 26 C 0.000000 27 C 1.393662 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824756 2.428697 1.385055 0.000000 30 C 2.442843 2.786050 2.381181 1.390391 0.000000 31 C 1.394813 2.379016 2.720866 2.393844 1.384231 32 H 5.571882 5.508047 6.292122 7.062023 7.112946 33 H 3.039496 3.519088 3.894118 3.886095 3.446358 34 H 3.197164 3.608540 4.993079 5.876741 5.635450 35 H 2.757155 4.038918 4.997519 5.053960 4.097877 36 H 7.296638 8.317841 9.606319 10.030225 9.206793 37 H 8.305246 9.121291 10.489877 11.129170 10.478332 38 H 10.017051 10.603239 11.987547 12.810863 12.338928 39 H 8.138939 8.185106 9.473594 10.602819 10.574569 40 H 5.903152 6.145484 7.489255 8.493179 8.325207 41 H 2.145681 1.081631 2.146287 3.402941 3.867575 42 H 3.907723 3.404381 2.147170 1.083161 2.162531 43 H 3.409884 3.868973 3.377843 2.162530 1.083424 44 H 2.748627 3.987494 4.922288 4.980877 4.053227 45 H 3.461180 4.469644 5.690324 6.120475 5.429163 46 H 3.332322 3.678844 4.772528 5.478557 5.250808 47 H 4.011256 4.743903 5.668783 5.992811 5.429013 48 H 2.669376 3.205973 3.958283 4.273925 3.879672 31 32 33 34 35 31 C 0.000000 32 H 6.416019 0.000000 33 H 2.987697 4.161772 0.000000 34 H 4.435529 4.999025 4.917547 0.000000 35 H 2.822246 7.125993 4.727885 3.497596 0.000000 36 H 7.843281 8.811841 8.542758 5.245308 5.211436 37 H 9.099483 8.383119 9.216980 5.628520 6.805478 38 H 10.991706 9.103384 10.832592 7.004546 8.928679 39 H 9.428081 7.388233 9.449481 5.000189 8.073240 40 H 7.128188 6.501932 7.550627 2.759097 5.623728 41 H 3.366856 5.163781 4.095563 3.167691 4.521640 42 H 3.386798 7.822844 4.648237 6.929953 6.061502 43 H 2.135388 7.906581 3.970884 6.557122 4.570393 44 H 2.817191 5.159680 2.705665 3.630509 2.567517 45 H 4.112124 4.598779 3.800780 2.535788 3.068495 46 H 4.260260 7.381345 6.168748 2.655980 3.061222 47 H 4.435320 8.581537 6.759706 3.899547 2.514223 48 H 3.079865 7.835841 5.637735 3.749921 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.336774 0.000000 38 H 4.727174 2.458308 0.000000 39 H 6.290701 4.956588 4.301978 0.000000 40 H 4.746237 4.297257 4.956164 2.472962 0.000000 41 H 8.222500 8.794500 10.072250 7.344591 5.464596 42 H 11.094211 12.212263 13.882359 11.581828 9.514987 43 H 9.715130 11.120481 13.085240 11.535327 9.242435 44 H 5.988139 7.000718 8.947361 8.244675 6.076881 45 H 4.832335 5.443795 7.240690 6.600488 4.560190 46 H 5.819363 6.901160 8.477582 6.381319 4.040872 47 H 5.394183 7.007842 8.907995 7.553418 5.155190 48 H 6.714950 8.126470 9.937861 8.086998 5.700743 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950578 2.519447 0.000000 44 H 4.469903 5.977657 4.533296 0.000000 45 H 4.538846 7.175555 6.084917 1.772506 0.000000 46 H 3.518163 6.438911 6.085526 4.762024 4.407708 47 H 4.912462 6.912824 6.009904 4.911725 4.850907 48 H 3.563375 5.175615 4.578473 4.426067 4.754447 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774203 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321911 0.0729806 0.0655231 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5454663534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5030126818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000303 -0.000028 0.000028 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1618 1401. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000336 0.000002917 -0.000000647 2 9 -0.000000046 0.000001059 0.000001319 3 9 -0.000004026 0.000001951 0.000002499 4 8 -0.000004798 0.000003409 -0.000003766 5 7 0.000004516 -0.000003944 0.000007422 6 7 -0.000001002 0.000000396 -0.000002516 7 7 0.000000725 -0.000000707 0.000000972 8 7 0.000003302 -0.000000928 0.000003730 9 7 -0.000006068 -0.000000303 -0.000007582 10 6 -0.000000753 0.000000564 -0.000000741 11 6 0.000009171 0.000003343 -0.000001971 12 6 -0.000002402 0.000002484 0.000000957 13 6 0.000006169 -0.000007141 -0.000000591 14 6 -0.000001826 0.000000674 0.000002857 15 6 -0.000000518 -0.000001408 -0.000000293 16 6 -0.000003541 0.000002750 -0.000001727 17 6 0.000003655 -0.000000115 -0.000001219 18 6 -0.000001485 -0.000000167 0.000002140 19 6 0.000009021 -0.000005314 0.000007841 20 6 -0.000000701 0.000001047 -0.000001523 21 6 0.000001015 0.000002682 -0.000002256 22 6 -0.000004227 -0.000000690 -0.000000710 23 6 0.000000382 -0.000004367 -0.000002087 24 6 0.000003013 -0.000000609 -0.000002721 25 6 -0.000004560 -0.000000439 -0.000001077 26 6 -0.000000299 0.000002828 -0.000000932 27 6 -0.000003763 -0.000000581 0.000001452 28 6 0.000004211 -0.000003069 -0.000003924 29 6 -0.000000477 0.000001977 0.000002011 30 6 -0.000002469 0.000001277 0.000005300 31 6 0.000000746 0.000002691 -0.000003247 32 1 0.000001023 -0.000002567 -0.000001566 33 1 -0.000000400 -0.000000155 0.000000142 34 1 -0.000000555 -0.000000327 -0.000000383 35 1 0.000000329 0.000002076 0.000001850 36 1 -0.000000242 0.000000314 0.000000662 37 1 0.000000278 -0.000001039 -0.000000269 38 1 0.000000319 -0.000002453 0.000000376 39 1 -0.000001025 -0.000002156 -0.000001645 40 1 -0.000000681 -0.000001347 -0.000001667 41 1 -0.000000401 -0.000000632 -0.000000192 42 1 -0.000000105 0.000001230 -0.000000925 43 1 0.000000772 0.000001269 0.000000818 44 1 0.000001874 -0.000000148 0.000000413 45 1 0.000000409 -0.000000282 0.000002842 46 1 -0.000001890 0.000001298 -0.000000115 47 1 -0.000001299 0.000001165 0.000000036 48 1 -0.000001704 0.000001485 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009171 RMS 0.000002690 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 0.000008594 RMS 0.000001432 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 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 DE= -1.91D-08 DEPred=-2.05D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00009 0.00215 0.00379 0.00386 0.00400 Eigenvalues --- 0.00592 0.00743 0.00891 0.01032 0.01374 Eigenvalues --- 0.01503 0.01626 0.01715 0.01853 0.01873 Eigenvalues --- 0.01925 0.01987 0.02046 0.02062 0.02095 Eigenvalues --- 0.02151 0.02208 0.02235 0.02248 0.02317 Eigenvalues --- 0.02405 0.02494 0.02541 0.02601 0.02772 Eigenvalues --- 0.03260 0.03309 0.03664 0.03974 0.04418 Eigenvalues --- 0.04664 0.04781 0.04786 0.05195 0.05219 Eigenvalues --- 0.05617 0.05664 0.06205 0.06493 0.06620 Eigenvalues --- 0.07455 0.07648 0.07819 0.08069 0.10674 Eigenvalues --- 0.11233 0.12951 0.13264 0.13625 0.13961 Eigenvalues --- 0.14395 0.14423 0.14633 0.15070 0.15165 Eigenvalues --- 0.15482 0.15591 0.15813 0.15942 0.16005 Eigenvalues --- 0.16332 0.17593 0.18452 0.18829 0.19523 Eigenvalues --- 0.20092 0.20625 0.21016 0.21230 0.21468 Eigenvalues --- 0.21986 0.22064 0.22382 0.23065 0.23397 Eigenvalues --- 0.23805 0.24174 0.24523 0.25064 0.25986 Eigenvalues --- 0.27086 0.27619 0.28228 0.28827 0.29311 Eigenvalues --- 0.30370 0.31456 0.32596 0.32968 0.33415 Eigenvalues --- 0.33858 0.34042 0.34151 0.34432 0.34732 Eigenvalues --- 0.34860 0.35098 0.35309 0.35444 0.35534 Eigenvalues --- 0.35649 0.35774 0.35861 0.36214 0.36469 Eigenvalues --- 0.36747 0.37399 0.37814 0.38251 0.38997 Eigenvalues --- 0.40708 0.41197 0.41962 0.42656 0.43631 Eigenvalues --- 0.44113 0.45467 0.45589 0.45705 0.46584 Eigenvalues --- 0.47446 0.48363 0.48889 0.49405 0.49958 Eigenvalues --- 0.50851 0.51975 0.52336 0.53270 0.57231 Eigenvalues --- 0.59084 0.63519 1.26318 Eigenvalue 1 is 9.03D-05 Eigenvector: D56 D59 D54 D55 D62 1 0.31977 0.30925 0.30192 0.29700 0.29419 D57 D58 D60 D61 D97 1 0.29140 0.28648 0.27634 0.27141 0.10442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-9.34247477D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04806 0.00572 0.27887 0.66916 -0.00183 Iteration 1 RMS(Cart)= 0.00009479 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 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53956 0.00000 -0.00001 0.00000 -0.00001 2.53955 R5 2.65231 -0.00001 -0.00002 0.00000 -0.00002 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55528 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54128 0.00001 0.00001 0.00000 0.00001 2.54130 R9 2.73406 0.00000 0.00001 0.00000 0.00001 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04227 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93585 0.00000 0.00002 0.00000 0.00002 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00001 0.00000 0.00001 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00001 0.00000 0.00001 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 -0.00001 0.00000 -0.00001 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61582 0.00000 -0.00001 0.00000 -0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56299 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 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0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000616 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.460868D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992083 7.926253 6.673694 2 9 0 -2.014840 10.809356 2.836355 3 9 0 2.403560 9.481247 -0.007309 4 8 0 1.073325 8.394737 4.462044 5 7 0 1.118722 11.163829 5.087796 6 7 0 2.143233 10.900667 5.930133 7 7 0 2.713887 12.533223 4.472633 8 7 0 -0.509837 7.358270 6.485074 9 7 0 3.787385 4.284618 11.983390 10 6 0 3.070919 11.746354 5.522150 11 6 0 1.479625 12.132304 4.227400 12 6 0 -0.105598 10.394854 5.142201 13 6 0 -0.065294 9.168642 4.189078 14 6 0 -1.364272 8.316379 4.369063 15 6 0 -1.369602 7.100443 3.431411 16 6 0 -1.497267 7.857335 5.797623 17 6 0 -2.208350 7.236644 8.038630 18 6 0 -0.889748 7.008709 7.764420 19 6 0 2.997200 4.747605 11.271986 20 6 0 0.110850 6.432129 8.681619 21 6 0 -0.107469 6.402899 10.064232 22 6 0 0.833237 5.848468 10.917199 23 6 0 2.017874 5.319975 10.391901 24 6 0 2.251831 5.352203 9.013042 25 6 0 1.301843 5.905449 8.168707 26 6 0 0.057831 9.654021 2.747341 27 6 0 1.183264 9.331020 1.991461 28 6 0 1.306140 9.807532 0.696395 29 6 0 0.343036 10.607154 0.103592 30 6 0 -0.785389 10.935823 0.846441 31 6 0 -0.906452 10.458286 2.140034 32 1 0 4.037446 11.801972 6.002448 33 1 0 0.820415 12.508994 3.458598 34 1 0 0.916331 7.957445 5.317641 35 1 0 -2.220434 8.952038 4.132472 36 1 0 -2.756595 7.023082 8.943976 37 1 0 -1.010504 6.831422 10.484952 38 1 0 0.658967 5.831205 11.986855 39 1 0 3.171032 4.943560 8.609181 40 1 0 1.477133 5.927169 7.099630 41 1 0 1.959032 8.713497 2.423636 42 1 0 0.474330 10.962690 -0.911100 43 1 0 -1.570791 11.558103 0.434475 44 1 0 -0.944908 11.045766 4.894984 45 1 0 -0.214878 10.059240 6.173892 46 1 0 -0.487687 6.482560 3.612500 47 1 0 -2.263812 6.495529 3.598431 48 1 0 -1.361998 7.422309 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898209 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651711 4.243820 4.788021 0.000000 5 N 5.467695 3.874771 5.517427 2.839277 0.000000 6 N 5.980928 5.183567 6.110298 3.095104 1.352186 7 N 7.656823 5.292446 5.429617 4.451811 2.190483 8 N 2.553375 5.242917 7.426033 2.770076 4.368852 9 N 9.349628 12.645404 13.141415 8.990542 10.099233 10 C 7.258045 5.827212 6.012570 4.043209 2.083044 11 C 6.608433 3.987040 5.080800 3.766900 1.344796 12 C 4.095272 3.022241 5.800691 2.419285 1.446804 13 C 4.035213 2.884879 4.878794 1.403529 2.488043 14 C 2.848384 2.997893 5.891189 2.440627 3.845751 15 C 3.718441 3.811359 5.632920 2.950474 5.044450 16 C 1.733991 4.213242 7.179887 2.946271 4.275530 17 C 1.718385 6.313903 9.541755 4.990244 5.932925 18 C 2.539957 6.324284 8.795403 4.084167 5.335100 19 C 8.192655 11.533656 12.246725 7.961042 9.107184 20 C 3.986522 7.605641 9.489527 4.752158 6.026637 21 C 4.705035 8.677391 10.826700 6.061865 6.995349 22 C 6.079276 9.900605 11.619289 6.943353 7.894080 23 C 6.761466 10.172628 11.207521 6.746077 7.943087 24 C 6.292608 9.280973 9.921631 5.599775 7.103977 25 C 4.975592 7.967601 8.991516 4.470809 6.097221 26 C 5.263402 2.374592 3.622209 2.357377 2.980393 27 C 6.428857 3.623147 2.346651 2.644332 3.598701 28 C 7.598818 4.075781 1.343872 4.028685 4.599900 29 C 7.840695 3.615033 2.350686 4.942086 5.074827 30 C 6.919818 2.342499 3.607504 4.794217 4.654753 31 C 5.595991 1.355226 4.064711 3.683677 3.645329 32 H 8.055187 6.902144 6.646242 4.771593 3.124542 33 H 6.772998 3.363722 4.866839 4.242402 2.133716 34 H 4.137094 4.783507 5.734887 0.973611 3.220976 35 H 2.847014 2.274163 6.228899 3.356792 4.117600 36 H 2.454659 7.224202 10.620512 6.052887 6.858133 37 H 4.432944 8.679498 11.347465 6.562143 7.241039 38 H 6.778574 10.754667 12.658056 7.960287 8.731853 39 H 7.115234 9.727608 9.768497 5.788761 7.436658 40 H 4.914432 7.362413 7.999895 3.634393 5.621257 41 H 6.572388 4.511610 2.587768 2.245259 3.715911 42 H 8.874968 4.501433 2.594888 5.985303 6.036758 43 H 7.357871 2.554767 4.505993 5.763640 5.389094 44 H 4.133533 2.332080 6.139418 3.359860 2.075978 45 H 3.537273 3.865448 6.737770 2.713017 2.044067 46 H 4.210363 4.653574 5.518556 2.610537 5.164429 47 H 3.469091 4.387693 6.610616 3.935645 5.954223 48 H 4.613164 3.478451 4.914722 3.343577 5.238675 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420472 0.000000 9 N 9.116867 11.207290 7.625282 0.000000 10 C 1.319938 1.359457 5.744938 9.896385 0.000000 11 C 2.203770 1.320711 5.643266 11.272413 2.087475 12 C 2.435965 3.601450 3.344781 9.964545 3.472920 13 C 3.302844 4.373174 2.957476 9.972368 4.272881 14 C 4.627966 5.867186 2.474982 10.038557 5.724093 15 C 5.746767 6.875618 3.182849 10.375921 6.758247 16 C 4.746859 6.430656 1.302564 8.885695 6.005720 17 C 6.066885 8.062164 2.305054 7.760440 7.385176 18 C 5.264117 7.371724 1.379584 6.862649 6.569622 19 C 8.192974 10.340566 6.483009 1.159674 9.058064 20 C 5.627530 7.855871 2.463290 5.387987 6.854578 21 C 6.510480 8.763955 3.726259 4.831166 7.699686 22 C 7.218839 9.473923 4.871045 3.508472 8.300531 23 C 7.146133 9.356982 5.080085 2.595374 8.131526 24 C 6.348352 8.508575 4.247557 3.510075 7.330920 25 C 5.538173 7.718953 2.868361 4.832889 6.652072 26 C 4.004147 4.280312 4.423050 11.315682 4.599579 27 C 4.347237 4.330488 5.191425 11.492879 4.675773 28 C 5.411810 4.865297 6.542589 12.808412 5.491939 29 C 6.105361 5.330965 7.211516 13.891278 6.172511 30 C 5.867025 5.286387 6.683487 13.754287 6.114763 31 C 4.884785 4.780506 5.352268 12.531477 5.377482 32 H 2.098957 2.151016 6.376299 9.609620 1.080719 33 H 3.231880 2.148043 6.120383 12.211279 3.147163 34 H 3.246997 4.988285 1.938006 8.134175 4.363473 35 H 5.105912 6.106400 3.316772 10.932320 6.143112 36 H 6.937379 8.959952 3.347606 7.717570 8.244883 37 H 6.873951 9.084581 4.065373 5.634826 8.089745 38 H 8.036565 10.276345 5.828175 3.489834 9.088393 39 H 6.612171 8.655808 4.887889 3.492761 7.471130 40 H 5.152387 7.215997 2.524634 5.646800 6.236305 41 H 4.136805 4.399829 4.942391 10.693303 4.476081 42 H 7.042126 6.038772 8.286363 14.894322 6.981626 43 H 6.665467 5.967918 7.441369 14.662574 6.889510 44 H 3.260246 3.972114 4.039221 10.879027 4.124443 45 H 2.515573 4.194346 2.734790 9.116723 3.750677 46 H 5.640286 6.899306 3.003171 9.652926 6.634603 47 H 6.653128 7.873720 3.486181 10.574149 7.728597 48 H 6.077399 6.861590 4.185587 11.333111 6.940690 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837064 3.921435 2.559830 1.535488 0.000000 16 C 5.440849 2.967376 2.521406 1.506383 2.487598 17 C 7.217625 4.773380 4.810858 3.917143 4.684924 18 C 6.661506 4.353953 4.257712 3.669281 4.360464 19 C 10.318090 8.893427 8.893370 8.911168 9.277900 20 C 7.362446 5.317661 5.263313 4.931990 5.495732 21 C 8.331479 6.337357 6.493732 6.138070 6.787773 22 C 9.200968 7.409564 7.556357 7.334692 7.902972 23 C 9.203185 7.604136 7.591235 7.529404 7.943141 24 C 8.334772 6.780060 6.573044 6.590074 6.879370 25 C 7.371515 5.594228 5.324937 5.230492 5.568358 26 C 3.217757 2.512150 1.526223 2.538039 3.004376 27 C 3.596449 3.566522 2.532743 3.629384 3.683213 28 C 4.231154 4.701399 3.806291 4.779449 4.687029 29 C 4.541333 5.062996 4.350545 5.133887 5.128795 30 C 4.241785 4.382730 3.848985 4.427805 4.661922 31 C 3.585080 3.107796 2.563065 3.125049 3.627295 32 H 3.130872 4.459239 5.201462 6.632936 7.612540 33 H 1.080514 2.856853 3.532142 4.814542 5.835181 34 H 4.351479 2.648789 1.924641 2.495953 3.085095 35 H 4.879912 2.752055 2.166737 1.092269 2.154949 36 H 8.142223 5.731502 5.869888 4.953888 5.684901 37 H 8.570709 6.485514 6.781892 6.303518 7.067798 38 H 10.029280 8.262006 8.512836 8.264401 8.883787 39 H 8.587136 7.243816 6.918269 7.065656 7.216565 40 H 6.837646 5.128038 4.621422 4.608459 4.789186 41 H 3.895078 3.805293 2.724305 3.871271 3.833714 42 H 5.364960 6.107471 5.433379 6.185753 6.097085 43 H 4.901125 5.065829 4.698200 5.102197 5.375206 44 H 2.739452 1.090525 2.189890 2.811052 4.229420 45 H 3.310252 1.090397 2.180602 2.759724 4.196316 46 H 6.013985 4.218059 2.779549 2.168797 1.091946 47 H 6.795745 4.716550 3.511108 2.172221 1.092441 48 H 5.800305 4.242888 2.824226 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735587 6.614201 5.702979 0.000000 20 C 3.596483 2.537591 1.474753 4.228313 0.000000 21 C 4.717084 3.035111 2.503618 3.719897 1.400048 22 C 5.973011 4.411853 3.775559 2.453672 2.420809 23 C 6.316788 5.203122 4.267288 1.435700 2.792614 24 C 5.538082 4.939009 3.764650 2.454372 2.420719 25 C 4.155348 3.756388 2.486705 3.720911 1.399619 26 C 3.866604 6.243158 5.750362 10.265592 6.752707 27 C 4.883018 7.242769 6.558778 10.508387 7.369658 28 C 6.138802 8.536365 7.912795 11.845070 8.751336 29 C 6.585606 8.990814 8.553178 12.888441 9.542919 30 C 5.873505 8.211962 7.955599 12.700158 9.081659 31 C 4.526804 6.845972 6.597998 11.456130 7.748366 32 H 6.799644 7.999888 7.096278 8.866467 7.171564 33 H 5.699177 7.612344 7.191516 11.226156 8.044360 34 H 2.462897 4.205587 3.185710 7.077238 3.780441 35 H 2.119923 4.266239 4.328776 9.791508 5.699085 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822914 2.753822 2.728975 4.585129 2.160759 38 H 6.860112 5.077917 4.649085 2.674426 3.403839 39 H 6.179642 5.875502 4.633401 2.675658 3.403792 40 H 3.777276 4.022341 2.685852 4.594620 2.150443 41 H 4.905385 7.146770 6.288547 9.751891 6.912508 42 H 7.650972 10.058720 9.631164 13.907542 10.615006 43 H 6.516475 8.769531 8.653838 13.590477 9.854893 44 H 3.359457 5.097863 4.953235 9.791486 6.061261 45 H 2.575749 3.926605 3.505848 8.032526 4.421621 46 H 2.772006 4.808320 4.204394 8.591986 5.104582 47 H 2.697879 4.501965 4.416658 9.466621 5.610868 48 H 3.440267 5.717020 5.413290 10.251245 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399502 0.000000 24 C 2.788415 2.425799 1.398938 0.000000 25 C 2.413841 2.788735 2.407919 1.386167 0.000000 26 C 8.008371 9.045997 9.003612 7.910644 6.707501 27 C 8.683865 9.587465 9.346254 8.140972 7.064487 28 C 10.067085 10.970992 10.707361 9.482136 8.429812 29 C 10.820955 11.824529 11.687971 10.518380 9.384638 30 C 10.294399 11.398302 11.424178 10.348666 9.125612 31 C 8.937418 10.065563 10.151218 9.126065 7.870819 32 H 7.926436 8.358585 8.084692 7.338365 6.851656 33 H 9.043217 9.999675 10.059155 9.171721 8.125498 34 H 5.098519 5.984123 5.823895 4.714534 3.533820 35 H 6.793270 8.061611 8.386632 7.535246 6.162738 36 H 2.942358 4.261481 5.271870 5.280240 4.280311 37 H 1.084486 2.133639 3.385883 3.872653 3.401377 38 H 2.147263 1.083897 2.156817 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245483 9.034180 8.660987 7.402992 6.428287 42 H 11.899079 12.891576 12.727160 11.538010 10.426091 43 H 11.020421 12.176485 12.285891 11.256885 10.001144 44 H 6.998475 8.151121 8.472241 7.719729 6.495231 45 H 5.339954 6.428694 6.725877 6.025083 4.851156 46 H 6.463417 7.450204 7.320500 6.160237 4.928945 47 H 6.816522 7.973378 8.115787 7.142565 5.826621 48 H 7.844929 8.947021 8.939314 7.825656 6.543509 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571961 5.508173 6.292219 7.062064 7.112971 33 H 3.039456 3.519045 3.894046 3.885994 3.446279 34 H 3.197161 3.608523 4.993065 5.876729 5.635443 35 H 2.757147 4.038901 4.997522 5.053975 4.097896 36 H 7.296651 8.317844 9.606330 10.030238 9.206805 37 H 8.305362 9.121404 10.489992 11.129280 10.478439 38 H 10.017180 10.603372 11.987681 12.810989 12.339048 39 H 8.138897 8.185063 9.473555 10.602779 10.574527 40 H 5.903072 6.145400 7.489184 8.493113 8.325142 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987471 4.922256 4.980826 4.053176 45 H 3.461188 4.469658 5.690328 6.120459 5.429145 46 H 3.332304 3.678800 4.772518 5.478578 5.250834 47 H 4.011290 4.743911 5.668839 5.992914 5.429125 48 H 2.669424 3.206010 3.958358 4.274028 3.879766 31 32 33 34 35 31 C 0.000000 32 H 6.416062 0.000000 33 H 2.987655 4.161771 0.000000 34 H 4.435530 4.999070 4.917504 0.000000 35 H 2.822258 7.126008 4.727876 3.497591 0.000000 36 H 7.843295 8.811887 8.542810 5.245352 5.211421 37 H 9.099595 8.383377 9.217198 5.628652 6.805509 38 H 10.991828 9.103697 10.832825 7.004680 8.928711 39 H 9.428040 7.388068 9.449323 5.000142 8.073211 40 H 7.128119 6.501716 7.550418 2.758985 5.623687 41 H 3.366856 5.163949 4.095533 3.167666 4.521611 42 H 3.386798 7.822872 4.648127 6.929941 6.061525 43 H 2.135387 7.906587 3.970816 6.557121 4.570426 44 H 2.817155 5.159668 2.705662 3.630507 2.567507 45 H 4.112119 4.598779 3.800782 2.535812 3.068477 46 H 4.260271 7.381383 6.168689 2.655948 3.061226 47 H 4.435402 8.581578 6.759717 3.899512 2.514263 48 H 3.079933 7.835954 5.637748 3.749931 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727129 2.458308 0.000000 39 H 6.290728 4.956590 4.301984 0.000000 40 H 4.746271 4.297257 4.956165 2.472960 0.000000 41 H 8.222498 8.794610 10.072384 7.344545 5.464500 42 H 11.094228 12.212375 13.882488 11.581791 9.514929 43 H 9.715151 11.120591 13.085361 11.535290 9.242378 44 H 5.988199 7.000910 8.947553 8.244583 6.076741 45 H 4.832385 5.443994 7.240885 6.600395 4.560033 46 H 5.819341 6.901133 8.477552 6.381346 4.040922 47 H 5.394070 7.007694 8.907840 7.553393 5.155200 48 H 6.714883 8.126435 9.937836 8.087025 5.700775 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469890 5.977604 4.533251 0.000000 45 H 4.538869 7.175537 6.084900 1.772508 0.000000 46 H 3.518084 6.438944 6.085565 4.762003 4.407697 47 H 4.912427 6.912946 6.010038 4.911743 4.850893 48 H 3.563383 5.175728 4.578569 4.426072 4.754460 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321919 0.0729799 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413966072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989430263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000134 -0.000011 0.000030 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3674 3673. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000235 0.000001197 0.000000637 2 9 0.000000168 0.000001648 0.000001228 3 9 -0.000001148 0.000000037 -0.000000314 4 8 0.000000022 -0.000000122 -0.000000418 5 7 0.000001759 -0.000000105 0.000000471 6 7 0.000002141 -0.000001180 0.000000497 7 7 0.000001454 -0.000001336 0.000000314 8 7 0.000000220 0.000000013 0.000000443 9 7 -0.000000225 -0.000002808 -0.000001913 10 6 0.000001127 -0.000001367 0.000000197 11 6 0.000000913 0.000000165 -0.000000534 12 6 -0.000000034 0.000000593 -0.000000022 13 6 -0.000000063 0.000000514 -0.000000129 14 6 -0.000000634 0.000001029 0.000000283 15 6 -0.000001639 0.000001458 0.000000173 16 6 -0.000000409 0.000000819 0.000000401 17 6 0.000000543 0.000000889 0.000000671 18 6 -0.000000248 0.000000070 -0.000000067 19 6 -0.000000377 -0.000002361 -0.000001597 20 6 0.000000077 -0.000000571 -0.000000707 21 6 0.000000077 -0.000000131 -0.000000349 22 6 0.000000214 -0.000001502 -0.000000427 23 6 0.000000360 -0.000001974 -0.000001497 24 6 -0.000000273 -0.000001288 -0.000000686 25 6 -0.000000876 -0.000001278 -0.000000468 26 6 -0.000000426 0.000000297 0.000000519 27 6 -0.000000530 0.000000073 -0.000000090 28 6 -0.000000569 0.000000750 -0.000000135 29 6 -0.000000496 0.000000797 0.000000470 30 6 -0.000000053 0.000001362 0.000000752 31 6 0.000000287 0.000001176 0.000000628 32 1 0.000001475 -0.000001921 -0.000000514 33 1 0.000001341 0.000000230 0.000000621 34 1 -0.000000263 -0.000000249 -0.000000098 35 1 -0.000000089 0.000001430 0.000000885 36 1 0.000000212 0.000000751 0.000000529 37 1 0.000000452 -0.000000352 -0.000000009 38 1 0.000000468 -0.000001425 -0.000000586 39 1 -0.000001030 -0.000001899 -0.000001455 40 1 -0.000000770 -0.000000879 -0.000000983 41 1 -0.000000734 -0.000000120 -0.000000376 42 1 -0.000000663 0.000001166 0.000000495 43 1 0.000000009 0.000001966 0.000001089 44 1 0.000001215 0.000000629 0.000000992 45 1 0.000001141 0.000000101 0.000000639 46 1 -0.000001200 0.000000627 -0.000000058 47 1 -0.000001429 0.000001677 0.000000279 48 1 -0.000001263 0.000001407 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002808 RMS 0.000000928 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 0.000000155 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 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 DE= -1.15D-09 DEPred=-1.46D-09 R= 7.90D-01 Trust test= 7.90D-01 RLast= 3.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00019 0.00269 0.00288 0.00388 0.00597 Eigenvalues --- 0.00756 0.00859 0.00970 0.01209 0.01498 Eigenvalues --- 0.01552 0.01620 0.01757 0.01834 0.01918 Eigenvalues --- 0.01988 0.02051 0.02100 0.02109 0.02159 Eigenvalues --- 0.02203 0.02224 0.02300 0.02342 0.02380 Eigenvalues --- 0.02497 0.02519 0.02604 0.02663 0.02828 Eigenvalues --- 0.03006 0.03297 0.03411 0.04364 0.04416 Eigenvalues --- 0.04686 0.04769 0.05100 0.05241 0.05362 Eigenvalues --- 0.05589 0.05774 0.06268 0.06677 0.06826 Eigenvalues --- 0.07613 0.07959 0.08188 0.08271 0.10852 Eigenvalues --- 0.11402 0.12534 0.13261 0.13845 0.14092 Eigenvalues --- 0.14289 0.14607 0.14776 0.14861 0.15160 Eigenvalues --- 0.15523 0.15673 0.15751 0.15812 0.16121 Eigenvalues --- 0.16658 0.17621 0.18943 0.18980 0.19525 Eigenvalues --- 0.20386 0.20801 0.21222 0.21310 0.21625 Eigenvalues --- 0.21824 0.22208 0.22698 0.23140 0.23384 Eigenvalues --- 0.24027 0.24361 0.24758 0.25523 0.26187 Eigenvalues --- 0.27436 0.28175 0.28384 0.28854 0.29494 Eigenvalues --- 0.31221 0.31476 0.32262 0.33057 0.33222 Eigenvalues --- 0.33902 0.34090 0.34293 0.34547 0.34748 Eigenvalues --- 0.35095 0.35254 0.35453 0.35563 0.35618 Eigenvalues --- 0.35746 0.35780 0.35893 0.36119 0.36505 Eigenvalues --- 0.37234 0.37793 0.38232 0.39000 0.39569 Eigenvalues --- 0.40377 0.41320 0.41961 0.43033 0.43386 Eigenvalues --- 0.44497 0.45410 0.45711 0.46080 0.47473 Eigenvalues --- 0.48107 0.49212 0.49527 0.50075 0.50979 Eigenvalues --- 0.51115 0.52062 0.52653 0.55944 0.57713 Eigenvalues --- 0.59441 0.63838 1.24150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-1.20636638D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.28385 0.03489 0.00383 0.17847 0.49896 Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90165 0.00000 0.00000 -0.00001 -0.00001 2.90164 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00001 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 -0.00001 -0.00001 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 -0.00001 -0.00001 1.95815 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12253 0.00000 0.00000 0.00000 -0.00001 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89766 0.00000 0.00000 0.00001 0.00001 1.89767 A21 1.91446 0.00000 0.00000 0.00001 0.00000 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-3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13874 0.00000 0.00000 0.00002 0.00002 3.13875 D90 0.00097 0.00000 0.00000 0.00001 0.00000 0.00097 D91 0.00693 0.00000 0.00000 0.00002 0.00002 0.00695 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 -0.00003 -0.00003 3.14083 D94 0.00208 0.00000 0.00000 -0.00002 -0.00002 0.00207 D95 -0.00455 0.00000 0.00000 -0.00001 -0.00002 -0.00457 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13565 0.00000 0.00000 0.00001 0.00001 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 -0.00001 0.00312 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00001 0.00000 0.00143 D104 3.13655 0.00000 0.00000 0.00001 0.00001 3.13656 D105 -0.02329 0.00000 0.00000 -0.00001 -0.00001 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 -0.00002 -0.00001 -3.13280 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13968 D110 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D111 0.00460 0.00000 0.00000 -0.00001 -0.00001 0.00460 D112 -3.13509 0.00000 0.00000 -0.00001 -0.00001 -3.13510 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00001 0.00001 3.13200 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.144388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992059 7.926295 6.673708 2 9 0 -2.014848 10.809337 2.836338 3 9 0 2.403564 9.481227 -0.007310 4 8 0 1.073337 8.394760 4.462048 5 7 0 1.118699 11.163849 5.087798 6 7 0 2.143204 10.900682 5.930147 7 7 0 2.713869 12.533235 4.472645 8 7 0 -0.509815 7.358288 6.485083 9 7 0 3.787354 4.284508 11.983349 10 6 0 3.070893 11.746367 5.522166 11 6 0 1.479607 12.132324 4.227405 12 6 0 -0.105617 10.394871 5.142185 13 6 0 -0.065292 9.168649 4.189075 14 6 0 -1.364262 8.316378 4.369065 15 6 0 -1.369583 7.100441 3.431423 16 6 0 -1.497249 7.857349 5.797629 17 6 0 -2.208326 7.236694 8.038645 18 6 0 -0.889732 7.008734 7.764430 19 6 0 2.997170 4.747535 11.271970 20 6 0 0.110864 6.432141 8.681624 21 6 0 -0.107462 6.402900 10.064235 22 6 0 0.833234 5.848444 10.917199 23 6 0 2.017866 5.319949 10.391898 24 6 0 2.251835 5.352202 9.013042 25 6 0 1.301854 5.905458 8.168710 26 6 0 0.057835 9.654018 2.747339 27 6 0 1.183268 9.331012 1.991459 28 6 0 1.306143 9.807515 0.696390 29 6 0 0.343035 10.607127 0.103581 30 6 0 -0.785391 10.935802 0.846427 31 6 0 -0.906451 10.458275 2.140025 32 1 0 4.037413 11.801985 6.002475 33 1 0 0.820401 12.509017 3.458600 34 1 0 0.916349 7.957479 5.317651 35 1 0 -2.220429 8.952029 4.132470 36 1 0 -2.756568 7.023148 8.943997 37 1 0 -1.010496 6.831429 10.484953 38 1 0 0.658955 5.831168 11.986853 39 1 0 3.171034 4.943558 8.609180 40 1 0 1.477147 5.927193 7.099633 41 1 0 1.959036 8.713489 2.423633 42 1 0 0.474323 10.962650 -0.911116 43 1 0 -1.570797 11.558073 0.434453 44 1 0 -0.944925 11.045774 4.894947 45 1 0 -0.214911 10.059251 6.173875 46 1 0 -0.487646 6.482582 3.612488 47 1 0 -2.263773 6.495509 3.598476 48 1 0 -1.362021 7.422306 2.387664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898192 0.000000 3 F 8.727345 5.419647 0.000000 4 O 4.651703 4.243820 4.788013 0.000000 5 N 5.467650 3.874773 5.517446 2.839273 0.000000 6 N 5.980868 5.183569 6.110322 3.095089 1.352190 7 N 7.656774 5.292456 5.429645 4.451790 2.190479 8 N 2.553380 5.242920 7.426022 2.770075 4.368839 9 N 9.349617 12.645425 13.141411 8.990552 10.099291 10 C 7.257988 5.827217 6.012594 4.043185 2.083042 11 C 6.608394 3.987051 5.080828 3.766895 1.344795 12 C 4.095238 3.022230 5.800693 2.419290 1.446802 13 C 4.035196 2.884879 4.878791 1.403529 2.488043 14 C 2.848379 2.997893 5.891184 2.440631 3.845746 15 C 3.718451 3.811352 5.632908 2.950476 5.044443 16 C 1.733991 4.213240 7.179877 2.946269 4.275511 17 C 1.718383 6.313891 9.541742 4.990238 5.932886 18 C 2.539955 6.324284 8.795394 4.084169 5.335085 19 C 8.192642 11.533675 12.246728 7.961056 9.107234 20 C 3.986522 7.605648 9.489519 4.752163 6.026639 21 C 4.705030 8.677403 10.826697 6.061873 6.995359 22 C 6.079272 9.900624 11.619292 6.943367 7.894108 23 C 6.761459 10.172642 11.207520 6.746089 7.943119 24 C 6.292604 9.280980 9.921624 5.599783 7.103998 25 C 4.975590 7.967606 8.991507 4.470815 6.097232 26 C 5.263388 2.374594 3.622208 2.357372 2.980398 27 C 6.428844 3.623149 2.346649 2.644326 3.598718 28 C 7.598806 4.075782 1.343871 4.028679 4.599917 29 C 7.840681 3.615033 2.350686 4.942079 5.074841 30 C 6.919806 2.342499 3.607504 4.794213 4.654760 31 C 5.595977 1.355227 4.064710 3.683672 3.645330 32 H 8.055123 6.902147 6.646270 4.771567 3.124539 33 H 6.772969 3.363742 4.866873 4.242405 2.133716 34 H 4.137090 4.783506 5.734878 0.973610 3.220960 35 H 2.847004 2.274163 6.228895 3.356794 4.117594 36 H 2.454657 7.224187 10.620499 6.052880 6.858088 37 H 4.432935 8.679504 11.347458 6.562145 7.241037 38 H 6.778567 10.754688 12.658062 7.960302 8.731884 39 H 7.115229 9.727612 9.768487 5.788767 7.436681 40 H 4.914430 7.362408 7.999877 3.634392 5.621257 41 H 6.572378 4.511614 2.587761 2.245259 3.715939 42 H 8.874954 4.501431 2.594890 5.985296 6.036777 43 H 7.357860 2.554768 4.505994 5.763637 5.389102 44 H 4.133509 2.332062 6.139406 3.359860 2.075976 45 H 3.537214 3.865431 6.737771 2.713017 2.044069 46 H 4.210399 4.653554 5.518506 2.610526 5.164411 47 H 3.469092 4.387703 6.610616 3.935634 5.954208 48 H 4.613155 3.478430 4.914742 3.343607 5.238687 6 7 8 9 10 6 N 0.000000 7 N 2.261681 0.000000 8 N 4.460383 6.420446 0.000000 9 N 9.116921 11.207343 7.625268 0.000000 10 C 1.319939 1.359456 5.744903 9.896441 0.000000 11 C 2.203777 1.320710 5.643255 11.272470 2.087477 12 C 2.435965 3.601443 3.344784 9.964601 3.472916 13 C 3.302836 4.373167 2.957475 9.972383 4.272870 14 C 4.627950 5.867178 2.474984 10.038548 5.724078 15 C 5.746749 6.875608 3.182849 10.375882 6.758229 16 C 4.746824 6.430631 1.302567 8.885682 6.005686 17 C 6.066827 8.062116 2.305055 7.760430 7.385118 18 C 5.264081 7.371696 1.379585 6.862639 6.569586 19 C 8.193018 10.340609 6.482997 1.159675 9.058108 20 C 5.627513 7.855858 2.463287 5.387977 6.854557 21 C 6.510471 8.763949 3.726256 4.831167 7.699674 22 C 7.218852 9.473938 4.871043 3.508475 8.300542 23 C 7.146154 9.357001 5.080078 2.595370 8.131543 24 C 6.348360 8.508579 4.247549 3.510059 7.330922 25 C 5.538168 7.718945 2.868355 4.832873 6.652061 26 C 4.004148 4.280315 4.423046 11.315690 4.599577 27 C 4.347253 4.330504 5.191418 11.492882 4.675784 28 C 5.411829 4.865321 6.542582 12.808413 5.491958 29 C 6.105379 5.330991 7.211510 13.891283 6.172531 30 C 5.867036 5.286404 6.683486 13.754299 6.114775 31 C 4.884786 4.780512 5.352267 12.531489 5.377483 32 H 2.098954 2.151017 6.376256 9.609675 1.080718 33 H 3.231887 2.148044 6.120383 12.211335 3.147166 34 H 3.246963 4.988252 1.938007 8.134182 4.363434 35 H 5.105897 6.106395 3.316776 10.932315 6.143100 36 H 6.937314 8.959896 3.347607 7.717560 8.244818 37 H 6.873929 9.084565 4.065369 5.634835 8.089722 38 H 8.036582 10.276366 5.828172 3.489849 9.088410 39 H 6.612184 8.655814 4.887878 3.492738 7.471137 40 H 5.152371 7.215978 2.524623 5.646783 6.236282 41 H 4.136831 4.399850 4.942385 10.693306 4.476101 42 H 7.042151 6.038807 8.286357 14.894328 6.981655 43 H 6.665479 5.967939 7.441371 14.662590 6.889525 44 H 3.260250 3.972110 4.039233 10.879091 4.124443 45 H 2.515574 4.194346 2.734779 9.116785 3.750679 46 H 5.640259 6.899274 3.003191 9.652900 6.634569 47 H 6.653096 7.873705 3.486152 10.574061 7.728567 48 H 6.077408 6.861606 4.185594 11.333094 6.940701 11 12 13 14 15 11 C 0.000000 12 C 2.523590 0.000000 13 C 3.342387 1.553597 0.000000 14 C 4.761208 2.549909 1.563997 0.000000 15 C 5.837064 3.921426 2.559824 1.535482 0.000000 16 C 5.440836 2.967366 2.521400 1.506383 2.487598 17 C 7.217589 4.773357 4.810846 3.917139 4.684928 18 C 6.661493 4.353955 4.257711 3.669280 4.360462 19 C 10.318139 8.893478 8.893386 8.911163 9.277870 20 C 7.362446 5.317680 5.263317 4.931988 5.495722 21 C 8.331487 6.337382 6.493740 6.138070 6.787763 22 C 9.200994 7.409603 7.556372 7.334694 7.902958 23 C 9.203214 7.604176 7.591248 7.529402 7.943121 24 C 8.334789 6.780090 6.573052 6.590070 6.879352 25 C 7.371522 5.594252 5.324941 5.230489 5.568344 26 C 3.217768 2.512145 1.526220 2.538039 3.004372 27 C 3.596473 3.566525 2.532741 3.629381 3.683204 28 C 4.231180 4.701399 3.806288 4.779445 4.687020 29 C 4.541359 5.062991 4.350542 5.133883 5.128785 30 C 4.241802 4.382721 3.848983 4.427805 4.661918 31 C 3.585089 3.107784 2.563062 3.125049 3.627292 32 H 3.130874 4.459235 5.201449 6.632917 7.612518 33 H 1.080514 2.856849 3.532153 4.814554 5.835192 34 H 4.351462 2.648789 1.924639 2.495959 3.085103 35 H 4.879914 2.752044 2.166736 1.092269 2.154944 36 H 8.142180 5.731476 5.869874 4.953883 5.684907 37 H 8.570706 6.485529 6.781894 6.303515 7.067786 38 H 10.029310 8.262047 8.512852 8.264403 8.883772 39 H 8.587155 7.243846 6.918275 7.065649 7.216545 40 H 6.837642 5.128049 4.621418 4.608450 4.789170 41 H 3.895109 3.805307 2.724309 3.871268 3.833702 42 H 5.364991 6.107468 5.433376 6.185747 6.097072 43 H 4.901144 5.065820 4.698199 5.102197 5.375202 44 H 2.739445 1.090522 2.189888 2.811050 4.229408 45 H 3.310252 1.090398 2.180593 2.759701 4.196292 46 H 6.013966 4.218047 2.779531 2.168795 1.091946 47 H 6.795743 4.716534 3.511097 2.172209 1.092440 48 H 5.800325 4.242886 2.824235 2.173780 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431665 0.000000 18 C 2.226551 1.365961 0.000000 19 C 7.735576 6.614189 5.702969 0.000000 20 C 3.596480 2.537592 1.474753 4.228303 0.000000 21 C 4.717082 3.035105 2.503614 3.719891 1.400048 22 C 5.973009 4.411847 3.775557 2.453667 2.420809 23 C 6.316782 5.203115 4.267283 1.435695 2.792609 24 C 5.538075 4.939008 3.764648 2.454363 2.420716 25 C 4.155343 3.756391 2.486706 3.720901 1.399619 26 C 3.866598 6.243145 5.750358 10.265603 6.752707 27 C 4.883010 7.242757 6.558773 10.508396 7.369655 28 C 6.138794 8.536352 7.912789 11.845077 8.751331 29 C 6.585599 8.990801 8.553173 12.888451 9.542916 30 C 5.873502 8.211951 7.955597 12.700171 9.081660 31 C 4.526801 6.845960 6.597995 11.456143 7.748368 32 H 6.799604 7.999821 7.096232 8.866507 7.171532 33 H 5.699174 7.612318 7.191512 11.226205 8.044368 34 H 2.462897 4.205584 3.185714 7.077250 3.780447 35 H 2.119922 4.266231 4.328774 9.791505 5.699085 36 H 3.490187 1.079737 2.208316 6.610852 2.939438 37 H 4.822908 2.753808 2.728967 4.585127 2.160758 38 H 6.860110 5.077908 4.649080 2.674428 3.403837 39 H 6.179632 5.875500 4.633397 2.675650 3.403787 40 H 3.777267 4.022344 2.685853 4.594612 2.150442 41 H 4.905378 7.146761 6.288544 9.751901 6.912507 42 H 7.650965 10.058707 9.631158 13.907552 10.615003 43 H 6.516474 8.769521 8.653838 13.590494 9.854897 44 H 3.359457 5.097853 4.953248 9.791544 6.061289 45 H 2.575718 3.926563 3.505838 8.032581 4.421636 46 H 2.772025 4.808356 4.204419 8.591972 5.104596 47 H 2.697858 4.501947 4.416624 9.466543 5.610820 48 H 3.440263 5.717016 5.413291 10.251236 6.539400 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407730 1.399501 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413842 2.788736 2.407916 1.386165 0.000000 26 C 8.008375 9.046008 9.003619 7.910645 6.707500 27 C 8.683867 9.587473 9.346259 8.140970 7.064483 28 C 10.067085 10.970999 10.707365 9.482133 8.429806 29 C 10.820957 11.824538 11.687976 10.518377 9.384633 30 C 10.294406 11.398316 11.424188 10.348668 9.125611 31 C 8.937424 10.065576 10.151227 9.126068 7.870819 32 H 7.926413 8.358585 8.084702 7.338359 6.851635 33 H 9.043231 9.999705 10.059187 9.171741 8.125511 34 H 5.098526 5.984135 5.823906 4.714542 3.533828 35 H 6.793271 8.061616 8.386632 7.535243 6.162736 36 H 2.942347 4.261471 5.271861 5.280240 4.280314 37 H 1.084487 2.133643 3.385883 3.872653 3.401377 38 H 2.147261 1.083896 2.156819 3.407378 3.872603 39 H 3.872389 3.407504 2.156281 1.083984 2.147813 40 H 3.395019 3.872291 3.391184 2.142870 1.083571 41 H 8.245486 9.034190 8.660994 7.402993 6.428284 42 H 11.899082 12.891585 12.727165 11.538007 10.426085 43 H 11.020430 12.176502 12.285902 11.256889 10.001146 44 H 6.998512 8.151172 8.472288 7.719763 6.495259 45 H 5.339977 6.428734 6.725919 6.025115 4.851179 46 H 6.463431 7.450212 7.320499 6.160236 4.928949 47 H 6.816472 7.973321 8.115722 7.142506 5.826568 48 H 7.844926 8.947019 8.939312 7.825658 6.543512 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385408 0.000000 29 C 2.824750 2.428692 1.385056 0.000000 30 C 2.442840 2.786048 2.381188 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384227 32 H 5.571958 5.508185 6.292240 7.062086 7.112984 33 H 3.039477 3.519076 3.894081 3.886029 3.446306 34 H 3.197155 3.608517 4.993058 5.876721 5.635439 35 H 2.757148 4.038900 4.997520 5.053974 4.097898 36 H 7.296637 8.317832 9.606317 10.030224 9.206793 37 H 8.305361 9.121401 10.489988 11.129278 10.478441 38 H 10.017193 10.603382 11.987691 12.811001 12.339064 39 H 8.138896 8.185059 9.473549 10.602773 10.574527 40 H 5.903062 6.145388 7.489169 8.493099 8.325132 41 H 2.145680 1.081631 2.146282 3.402935 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162535 43 H 3.409884 3.868971 3.377846 2.162528 1.083423 44 H 2.748588 3.987463 4.922243 4.980808 4.053155 45 H 3.461178 4.469657 5.690326 6.120453 5.429133 46 H 3.332273 3.678756 4.772471 5.478534 5.250801 47 H 4.011294 4.743909 5.668843 5.992925 5.429143 48 H 2.669438 3.206031 3.958375 4.274031 3.879764 31 32 33 34 35 31 C 0.000000 32 H 6.416063 0.000000 33 H 2.987675 4.161773 0.000000 34 H 4.435525 4.999025 4.917497 0.000000 35 H 2.822260 7.125992 4.727887 3.497594 0.000000 36 H 7.843281 8.811811 8.542777 5.245348 5.211412 37 H 9.099596 8.383342 9.217202 5.628652 6.805507 38 H 10.991843 9.103703 10.832858 7.004691 8.928715 39 H 9.428040 7.388068 9.449344 5.000148 8.073205 40 H 7.128110 6.501685 7.550420 2.758988 5.623679 41 H 3.366856 5.163968 4.095568 3.167663 4.521610 42 H 3.386797 7.822905 4.648166 6.929934 6.061522 43 H 2.135390 7.906603 3.970842 6.557118 4.570429 44 H 2.817132 5.159667 2.705651 3.630508 2.567500 45 H 4.112103 4.598778 3.800782 2.535806 3.068449 46 H 4.260244 7.381345 6.168678 2.655957 3.061223 47 H 4.435416 8.581541 6.759732 3.899500 2.514263 48 H 3.079931 7.835965 5.637775 3.749961 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336680 0.000000 38 H 4.727112 2.458311 0.000000 39 H 6.290728 4.956589 4.301984 0.000000 40 H 4.746276 4.297255 4.956166 2.472958 0.000000 41 H 8.222489 8.794609 10.072396 7.344543 5.464489 42 H 11.094214 12.212373 13.882500 11.581786 9.514914 43 H 9.715139 11.120596 13.085380 11.535290 9.242370 44 H 5.988186 7.000940 8.947607 8.244615 6.076754 45 H 4.832341 5.444004 7.240928 6.600427 4.560042 46 H 5.819381 6.901148 8.477560 6.381337 4.040922 47 H 5.394056 7.007646 8.907780 7.553332 5.155149 48 H 6.714878 8.126426 9.937831 8.087029 5.700780 41 42 43 44 45 41 H 0.000000 42 H 4.287616 0.000000 43 H 4.950577 2.519444 0.000000 44 H 4.469892 5.977587 4.533230 0.000000 45 H 4.538880 7.175533 6.084888 1.772514 0.000000 46 H 3.518036 6.438897 6.085535 4.761988 4.407680 47 H 4.912414 6.912955 6.010060 4.911732 4.850852 48 H 3.563407 5.175727 4.578558 4.426055 4.754443 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774206 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321930 0.0729796 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5430246201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5005710235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000052 0.000010 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000074 0.000001131 -0.000000015 2 9 0.000001238 0.000001701 0.000001216 3 9 -0.000000786 -0.000000112 -0.000000845 4 8 -0.000001239 0.000000704 -0.000000334 5 7 0.000001350 -0.000001307 0.000002497 6 7 0.000000679 0.000001088 -0.000003806 7 7 0.000002759 0.000000080 0.000000403 8 7 -0.000004433 -0.000000695 -0.000001131 9 7 -0.000001514 -0.000002379 -0.000002040 10 6 0.000000043 -0.000001751 0.000000995 11 6 0.000002417 -0.000001649 0.000000908 12 6 0.000001559 -0.000002861 0.000002221 13 6 0.000000600 0.000002011 -0.000000936 14 6 0.000001439 0.000002948 0.000001781 15 6 -0.000002443 -0.000000067 -0.000000429 16 6 0.000001223 0.000000791 0.000001400 17 6 -0.000000789 -0.000000097 0.000002016 18 6 0.000003406 0.000001161 -0.000000803 19 6 0.000004226 -0.000003541 0.000000627 20 6 -0.000001746 0.000000148 0.000000234 21 6 0.000000651 -0.000000517 -0.000000388 22 6 -0.000002002 0.000000134 -0.000000913 23 6 -0.000000877 -0.000002134 -0.000001815 24 6 -0.000000721 -0.000002386 -0.000000915 25 6 -0.000001417 0.000000364 -0.000002046 26 6 -0.000000876 0.000000258 -0.000001180 27 6 -0.000000797 0.000000399 0.000000101 28 6 -0.000001259 0.000000870 -0.000000297 29 6 -0.000000583 0.000001483 -0.000000153 30 6 -0.000000127 0.000000607 0.000001496 31 6 -0.000000901 0.000001524 -0.000000587 32 1 0.000002393 -0.000001705 -0.000000750 33 1 0.000001376 0.000000143 0.000000451 34 1 -0.000000113 -0.000001148 0.000000855 35 1 -0.000000246 0.000001599 0.000000946 36 1 0.000000106 0.000000595 0.000000387 37 1 0.000000966 -0.000000775 0.000000273 38 1 0.000000820 -0.000001867 -0.000000343 39 1 0.000000054 -0.000002432 -0.000001591 40 1 -0.000000744 -0.000001038 -0.000000541 41 1 -0.000000424 -0.000000159 0.000000271 42 1 -0.000000360 0.000001277 0.000000620 43 1 0.000000409 0.000001697 0.000001377 44 1 -0.000000079 0.000001428 0.000001326 45 1 0.000000865 0.000001974 0.000000071 46 1 -0.000001413 0.000000720 0.000000000 47 1 -0.000001610 0.000000696 -0.000000418 48 1 -0.000001004 0.000001091 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004433 RMS 0.000001414 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 0.000003488 RMS 0.000000661 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 147 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 DE= 1.06D-10 DEPred=-2.14D-11 R=-4.96D+00 Trust test=-4.96D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00176 0.00239 0.00414 0.00439 0.00470 Eigenvalues --- 0.00709 0.00806 0.00980 0.01225 0.01410 Eigenvalues --- 0.01569 0.01693 0.01806 0.01821 0.01876 Eigenvalues --- 0.01962 0.02037 0.02066 0.02079 0.02149 Eigenvalues --- 0.02174 0.02224 0.02258 0.02292 0.02349 Eigenvalues --- 0.02459 0.02490 0.02596 0.02689 0.02719 Eigenvalues --- 0.03186 0.03281 0.03870 0.04282 0.04512 Eigenvalues --- 0.04682 0.04791 0.05227 0.05314 0.05419 Eigenvalues --- 0.05636 0.05766 0.06153 0.06584 0.06777 Eigenvalues --- 0.07647 0.07731 0.07860 0.08096 0.09846 Eigenvalues --- 0.11458 0.12980 0.13297 0.13920 0.13945 Eigenvalues --- 0.14296 0.14570 0.14674 0.14807 0.15273 Eigenvalues --- 0.15580 0.15658 0.15749 0.15955 0.15993 Eigenvalues --- 0.16382 0.17302 0.18941 0.19296 0.19752 Eigenvalues --- 0.20049 0.20621 0.20878 0.21318 0.21721 Eigenvalues --- 0.22130 0.22375 0.22650 0.23231 0.23322 Eigenvalues --- 0.24176 0.24398 0.24836 0.25647 0.25924 Eigenvalues --- 0.26870 0.28082 0.28377 0.29099 0.29535 Eigenvalues --- 0.30997 0.32102 0.32736 0.33049 0.33352 Eigenvalues --- 0.33903 0.34185 0.34464 0.34582 0.34869 Eigenvalues --- 0.35033 0.35301 0.35504 0.35530 0.35631 Eigenvalues --- 0.35770 0.35911 0.35913 0.36196 0.36814 Eigenvalues --- 0.37271 0.37665 0.38096 0.38412 0.39899 Eigenvalues --- 0.40841 0.41211 0.42035 0.42852 0.43714 Eigenvalues --- 0.44525 0.45247 0.45514 0.45910 0.47613 Eigenvalues --- 0.47896 0.49126 0.49335 0.49395 0.50666 Eigenvalues --- 0.51394 0.51664 0.52430 0.53987 0.57203 Eigenvalues --- 0.59297 0.64118 1.27101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-2.34639576D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04657 0.72589 0.01468 0.00123 0.21162 Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00000 0.00000 0.00001 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 -0.00001 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00001 0.00000 0.00000 2.88414 R23 2.90164 0.00000 0.00001 0.00000 0.00001 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00001 0.00000 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00001 0.00000 0.00001 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 -0.00001 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91785 A20 1.89767 0.00000 -0.00001 0.00000 -0.00001 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00001 1.90776 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92678 0.00000 0.00001 0.00000 0.00001 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91505 0.00000 -0.00001 0.00000 -0.00001 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 -0.00001 1.92199 A34 1.92619 0.00000 0.00001 0.00000 0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15356 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99294 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00001 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00001 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 -0.00001 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09221 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08840 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14095 0.00000 -0.00002 0.00000 -0.00001 3.14093 A85 3.14258 0.00000 0.00001 0.00000 0.00000 3.14258 D1 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24831 0.00000 0.00001 0.00000 0.00000 1.24831 D6 -0.86633 0.00000 0.00001 0.00000 0.00000 -0.86633 D7 -2.96654 0.00000 0.00001 0.00000 0.00001 -2.96654 D8 0.00555 0.00000 0.00001 0.00000 0.00001 0.00555 D9 3.08551 0.00000 0.00001 0.00000 0.00001 3.08553 D10 -0.00683 0.00000 -0.00001 0.00000 -0.00001 -0.00683 D11 3.14111 0.00000 -0.00001 0.00000 0.00000 3.14110 D12 -3.08007 0.00000 -0.00001 0.00000 -0.00001 -3.08009 D13 0.06786 0.00000 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0.00000 -0.00002 2.04195 D51 -1.06655 0.00000 -0.00001 0.00000 -0.00001 -1.06656 D52 -2.13224 0.00000 -0.00001 0.00000 -0.00001 -2.13225 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00521 0.00000 0.00004 0.00001 0.00005 1.00526 D55 3.10221 0.00000 0.00004 0.00001 0.00005 3.10226 D56 -1.08957 0.00000 0.00004 0.00002 0.00006 -1.08952 D57 -1.13329 0.00000 0.00003 0.00001 0.00004 -1.13325 D58 0.96370 0.00000 0.00003 0.00001 0.00004 0.96375 D59 3.05511 0.00000 0.00004 0.00001 0.00005 3.05516 D60 3.08311 0.00000 0.00004 0.00001 0.00005 3.08315 D61 -1.10308 0.00000 0.00004 0.00001 0.00005 -1.10303 D62 0.98832 0.00000 0.00004 0.00001 0.00006 0.98838 D63 2.36826 0.00000 0.00002 0.00001 0.00003 2.36829 D64 -0.78809 0.00000 0.00001 0.00001 0.00002 -0.78807 D65 -1.76654 0.00000 0.00002 0.00001 0.00003 -1.76650 D66 1.36030 0.00000 0.00001 0.00001 0.00002 1.36032 D67 0.30827 0.00000 0.00002 0.00001 0.00003 0.30830 D68 -2.84808 0.00000 0.00001 0.00001 0.00002 -2.84807 D69 -0.01460 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0.00000 -3.11541 D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13875 0.00000 -0.00002 0.00000 -0.00002 3.13873 D90 0.00097 0.00000 0.00000 0.00000 -0.00001 0.00096 D91 0.00695 0.00000 -0.00002 0.00000 -0.00002 0.00693 D92 -3.13083 0.00000 -0.00001 0.00000 -0.00001 -3.13084 D93 3.14083 0.00000 0.00003 0.00000 0.00003 3.14086 D94 0.00207 0.00000 0.00002 0.00000 0.00002 0.00209 D95 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00004 D98 -3.13564 0.00000 -0.00001 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00143 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 -0.00001 0.00000 -0.00001 3.13655 D105 -0.02330 0.00000 0.00001 0.00000 0.00001 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 D111 0.00460 0.00000 0.00001 0.00000 0.00001 0.00461 D112 -3.13510 0.00000 0.00001 0.00000 0.00001 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D115 -0.00101 0.00000 -0.00001 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14121 0.00000 0.00000 0.00000 -0.00001 3.14121 D119 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13200 0.00000 -0.00001 0.00000 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00867 0.00000 -0.00001 0.00000 0.00000 -0.00868 D124 -3.13976 0.00000 0.00000 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.441473D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926239 6.673691 2 9 0 -2.014837 10.809357 2.836354 3 9 0 2.403562 9.481235 -0.007306 4 8 0 1.073324 8.394740 4.462048 5 7 0 1.118723 11.163831 5.087797 6 7 0 2.143230 10.900670 5.930139 7 7 0 2.713890 12.533221 4.472636 8 7 0 -0.509838 7.358276 6.485078 9 7 0 3.787398 4.284621 11.983373 10 6 0 3.070917 11.746355 5.522158 11 6 0 1.479629 12.132303 4.227399 12 6 0 -0.105599 10.394858 5.142201 13 6 0 -0.065295 9.168645 4.189080 14 6 0 -1.364274 8.316384 4.369066 15 6 0 -1.369609 7.100450 3.431411 16 6 0 -1.497270 7.857336 5.797624 17 6 0 -2.208354 7.236636 8.038629 18 6 0 -0.889751 7.008709 7.764422 19 6 0 2.997206 4.747608 11.271977 20 6 0 0.110849 6.432131 8.681619 21 6 0 -0.107469 6.402899 10.064232 22 6 0 0.833238 5.848464 10.917196 23 6 0 2.017878 5.319978 10.391897 24 6 0 2.251834 5.352212 9.013038 25 6 0 1.301841 5.905453 8.168705 26 6 0 0.057831 9.654018 2.747342 27 6 0 1.183265 9.331013 1.991463 28 6 0 1.306142 9.807522 0.696397 29 6 0 0.343039 10.607143 0.103591 30 6 0 -0.785386 10.935817 0.846439 31 6 0 -0.906450 10.458284 2.140034 32 1 0 4.037442 11.801973 6.002458 33 1 0 0.820422 12.508993 3.458593 34 1 0 0.916332 7.957452 5.317649 35 1 0 -2.220435 8.952046 4.132477 36 1 0 -2.756600 7.023065 8.943972 37 1 0 -1.010506 6.831418 10.484953 38 1 0 0.658968 5.831196 11.986852 39 1 0 3.171036 4.943573 8.609175 40 1 0 1.477130 5.927175 7.099627 41 1 0 1.959033 8.713493 2.423642 42 1 0 0.474333 10.962676 -0.911102 43 1 0 -1.570786 11.558099 0.434472 44 1 0 -0.944909 11.045771 4.894986 45 1 0 -0.214877 10.059245 6.173893 46 1 0 -0.487702 6.482558 3.612509 47 1 0 -2.263827 6.495546 3.598420 48 1 0 -1.361988 7.422319 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898218 0.000000 3 F 8.727359 5.419646 0.000000 4 O 4.651714 4.243819 4.788019 0.000000 5 N 5.467709 3.874770 5.517428 2.839276 0.000000 6 N 5.980938 5.183567 6.110304 3.095106 1.352187 7 N 7.656835 5.292447 5.429623 4.451808 2.190482 8 N 2.553376 5.242915 7.426028 2.770074 4.368850 9 N 9.349628 12.645397 13.141392 8.990529 10.099224 10 C 7.258055 5.827212 6.012578 4.043209 2.083043 11 C 6.608448 3.987040 5.080801 3.766899 1.344796 12 C 4.095286 3.022239 5.800691 2.419286 1.446804 13 C 4.035219 2.884877 4.878793 1.403529 2.488043 14 C 2.848384 2.997891 5.891188 2.440629 3.845751 15 C 3.718434 3.811351 5.632915 2.950478 5.044450 16 C 1.733991 4.213244 7.179885 2.946272 4.275533 17 C 1.718385 6.313909 9.541753 4.990245 5.932934 18 C 2.539957 6.324286 8.795399 4.084167 5.335103 19 C 8.192655 11.533651 12.246708 7.961032 9.107178 20 C 3.986522 7.605641 9.489520 4.752155 6.026637 21 C 4.705037 8.677393 10.826694 6.061862 6.995350 22 C 6.079277 9.900606 11.619280 6.943349 7.894081 23 C 6.761466 10.172624 11.207507 6.746069 7.943083 24 C 6.292606 9.280966 9.921615 5.599765 7.103969 25 C 4.975589 7.967596 8.991505 4.470803 6.097218 26 C 5.263407 2.374592 3.622208 2.357376 2.980395 27 C 6.428859 3.623147 2.346651 2.644330 3.598704 28 C 7.598821 4.075782 1.343872 4.028683 4.599902 29 C 7.840698 3.615033 2.350686 4.942084 5.074830 30 C 6.919824 2.342500 3.607504 4.794216 4.654754 31 C 5.595998 1.355226 4.064710 3.683676 3.645330 32 H 8.055196 6.902143 6.646250 4.771593 3.124541 33 H 6.773015 3.363724 4.866838 4.242401 2.133717 34 H 4.137098 4.783506 5.734885 0.973612 3.220972 35 H 2.847015 2.274161 6.228900 3.356793 4.117597 36 H 2.454660 7.224210 10.620511 6.052888 6.858145 37 H 4.432948 8.679501 11.347461 6.562142 7.241043 38 H 6.778577 10.754670 12.658049 7.960284 8.731857 39 H 7.115231 9.727597 9.768476 5.788748 7.436646 40 H 4.914428 7.362406 7.999882 3.634385 5.621252 41 H 6.572389 4.511610 2.587768 2.245257 3.715912 42 H 8.874971 4.501433 2.594888 5.985301 6.036761 43 H 7.357878 2.554768 4.505993 5.763639 5.389095 44 H 4.133548 2.332081 6.139421 3.359861 2.075979 45 H 3.537290 3.865448 6.737769 2.713016 2.044065 46 H 4.210346 4.653574 5.518562 2.610547 5.164435 47 H 3.469084 4.387677 6.610606 3.935653 5.954223 48 H 4.613164 3.478443 4.914706 3.343570 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460413 6.420467 0.000000 9 N 9.116854 11.207274 7.625277 0.000000 10 C 1.319937 1.359456 5.744933 9.896369 0.000000 11 C 2.203772 1.320711 5.643264 11.272402 2.087475 12 C 2.435965 3.601449 3.344780 9.964540 3.472919 13 C 3.302845 4.373174 2.957475 9.972359 4.272881 14 C 4.627966 5.867185 2.474982 10.038551 5.724093 15 C 5.746769 6.875617 3.182854 10.375918 6.758249 16 C 4.746861 6.430658 1.302564 8.885690 6.005721 17 C 6.066891 8.062171 2.305054 7.760441 7.385181 18 C 5.264117 7.371724 1.379584 6.862647 6.569622 19 C 8.192965 10.340554 6.483005 1.159674 9.058052 20 C 5.627527 7.855868 2.463289 5.387986 6.854573 21 C 6.510478 8.763952 3.726257 4.831168 7.699682 22 C 7.218837 9.473921 4.871043 3.508475 8.300528 23 C 7.146126 9.356973 5.080083 2.595373 8.131517 24 C 6.348342 8.508562 4.247553 3.510071 7.330907 25 C 5.538168 7.718945 2.868358 4.832885 6.652066 26 C 4.004151 4.280316 4.423047 11.315669 4.599583 27 C 4.347243 4.330493 5.191422 11.492861 4.675779 28 C 5.411816 4.865303 6.542585 12.808392 5.491946 29 C 6.105367 5.330973 7.211512 13.891261 6.172519 30 C 5.867029 5.286392 6.683485 13.754274 6.114768 31 C 4.884788 4.780509 5.352266 12.531466 5.377484 32 H 2.098956 2.151015 6.376293 9.609602 1.080719 33 H 3.231882 2.148044 6.120383 12.211270 3.147164 34 H 3.246992 4.988279 1.938005 8.134162 4.363467 35 H 5.105908 6.106397 3.316771 10.932313 6.143108 36 H 6.937388 8.959962 3.347606 7.717574 8.244891 37 H 6.873950 9.084582 4.065372 5.634830 8.089743 38 H 8.036565 10.276346 5.828173 3.489839 9.088393 39 H 6.612157 8.655789 4.887884 3.492755 7.471114 40 H 5.152382 7.215989 2.524631 5.646796 6.236299 41 H 4.136810 4.399831 4.942387 10.693282 4.476085 42 H 7.042133 6.038780 8.286360 14.894304 6.981635 43 H 6.665470 5.967921 7.441368 14.662563 6.889513 44 H 3.260246 3.972115 4.039220 10.879022 4.124442 45 H 2.515568 4.194342 2.734789 9.116718 3.750672 46 H 5.640295 6.899314 3.003169 9.652915 6.634613 47 H 6.653134 7.873719 3.486198 10.574164 7.728600 48 H 6.077391 6.861578 4.185588 11.333100 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342384 1.553597 0.000000 14 C 4.761207 2.549912 1.563998 0.000000 15 C 5.837062 3.921434 2.559829 1.535487 0.000000 16 C 5.440853 2.967380 2.521408 1.506384 2.487597 17 C 7.217635 4.773389 4.810861 3.917144 4.684922 18 C 6.661510 4.353957 4.257713 3.669281 4.360465 19 C 10.318083 8.893423 8.893363 8.911164 9.277899 20 C 7.362445 5.317663 5.263311 4.931988 5.495734 21 C 8.331481 6.337360 6.493731 6.138070 6.787775 22 C 9.200970 7.409567 7.556355 7.334691 7.902973 23 C 9.203180 7.604135 7.591230 7.529401 7.943142 24 C 8.334763 6.780055 6.573037 6.590071 6.879371 25 C 7.371510 5.594227 5.324932 5.230489 5.568359 26 C 3.217759 2.512151 1.526222 2.538038 3.004371 27 C 3.596451 3.566523 2.532742 3.629383 3.683209 28 C 4.231156 4.701399 3.806290 4.779448 4.687024 29 C 4.541337 5.062997 4.350544 5.133885 5.128786 30 C 4.241787 4.382730 3.848984 4.427803 4.661913 31 C 3.585081 3.107796 2.563065 3.125048 3.627288 32 H 3.130872 4.459238 5.201462 6.632936 7.612542 33 H 1.080514 2.856855 3.532143 4.814543 5.835179 34 H 4.351474 2.648787 1.924642 2.495958 3.085104 35 H 4.879910 2.752050 2.166737 1.092269 2.154949 36 H 8.142237 5.731514 5.869892 4.953888 5.684898 37 H 8.570714 6.485519 6.781893 6.303519 7.067799 38 H 10.029285 8.262011 8.512836 8.264401 8.883789 39 H 8.587121 7.243808 6.918259 7.065650 7.216565 40 H 6.837639 5.128034 4.621416 4.608455 4.789186 41 H 3.895078 3.805293 2.724305 3.871271 3.833714 42 H 5.364963 6.107472 5.433378 6.185751 6.097075 43 H 4.901126 5.065829 4.698199 5.102195 5.375198 44 H 2.739455 1.090525 2.189892 2.811051 4.229418 45 H 3.310251 1.090397 2.180602 2.759724 4.196317 46 H 6.013992 4.218063 2.779554 2.168796 1.091947 47 H 6.795742 4.716550 3.511108 2.172221 1.092441 48 H 5.800293 4.242880 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717083 3.035112 2.503617 3.719898 1.400048 22 C 5.973010 4.411854 3.775559 2.453673 2.420809 23 C 6.316786 5.203122 4.267287 1.435699 2.792614 24 C 5.538078 4.939008 3.764649 2.454369 2.420719 25 C 4.155345 3.756387 2.486704 3.720909 1.399619 26 C 3.866604 6.243160 5.750362 10.265582 6.752704 27 C 4.883017 7.242769 6.558776 10.508374 7.369652 28 C 6.138801 8.536364 7.912792 11.845055 8.751330 29 C 6.585605 8.990815 8.553176 12.888429 9.542914 30 C 5.873505 8.211965 7.955599 12.700148 9.081656 31 C 4.526806 6.845976 6.597998 11.456122 7.748364 32 H 6.799644 7.999892 7.096276 8.866453 7.171558 33 H 5.699182 7.612356 7.191521 11.226150 8.044361 34 H 2.462899 4.205588 3.185710 7.077228 3.780437 35 H 2.119923 4.266239 4.328775 9.791503 5.699083 36 H 3.490190 1.079737 2.208319 6.610870 2.939438 37 H 4.822914 2.753824 2.728975 4.585131 2.160759 38 H 6.860112 5.077919 4.649084 2.674428 3.403839 39 H 6.179636 5.875499 4.633398 2.675656 3.403791 40 H 3.777272 4.022338 2.685850 4.594618 2.150442 41 H 4.905384 7.146768 6.288544 9.751875 6.912501 42 H 7.650971 10.058721 9.631162 13.907529 10.615001 43 H 6.516476 8.769535 8.653839 13.590469 9.854891 44 H 3.359461 5.097872 4.953239 9.791483 6.061261 45 H 2.575755 3.926616 3.505853 8.032523 4.421622 46 H 2.771998 4.808306 4.204385 8.591978 5.104575 47 H 2.697885 4.501971 4.416672 9.466638 5.610884 48 H 3.440267 5.717021 5.413290 10.251237 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045994 9.003605 7.910634 6.707494 27 C 8.683861 9.587459 9.346243 8.140959 7.064477 28 C 10.067080 10.970985 10.707350 9.482123 8.429802 29 C 10.820952 11.824524 11.687961 10.518367 9.384629 30 C 10.294398 11.398300 11.424171 10.348656 9.125605 31 C 8.937418 10.065561 10.151213 9.126057 7.870813 32 H 7.926430 8.358579 8.084681 7.338351 6.851648 33 H 9.043220 9.999678 10.059152 9.171713 8.125495 34 H 5.098515 5.984118 5.823888 4.714525 3.533814 35 H 6.793268 8.061609 8.386629 7.535242 6.162734 36 H 2.942361 4.261483 5.271872 5.280240 4.280309 37 H 1.084486 2.133640 3.385885 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245477 9.034172 8.660975 7.402978 6.428276 42 H 11.899076 12.891571 12.727150 11.537997 10.426081 43 H 11.020421 12.176484 12.285885 11.256876 10.001138 44 H 6.998477 8.151124 8.472239 7.719724 6.495228 45 H 5.339957 6.428697 6.725875 6.025078 4.851154 46 H 6.463409 7.450195 7.320493 6.160232 4.928939 47 H 6.816538 7.973394 8.115804 7.142583 5.826638 48 H 7.844928 8.947018 8.939308 7.825648 6.543502 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571965 5.508180 6.292227 7.062072 7.112976 33 H 3.039458 3.519045 3.894047 3.885996 3.446281 34 H 3.197160 3.608522 4.993063 5.876727 5.635443 35 H 2.757147 4.038902 4.997523 5.053976 4.097897 36 H 7.296654 8.317844 9.606330 10.030240 9.206810 37 H 8.305362 9.121402 10.489990 11.129279 10.478441 38 H 10.017179 10.603367 11.987677 12.810987 12.339048 39 H 8.138883 8.185045 9.473536 10.602761 10.574513 40 H 5.903062 6.145389 7.489171 8.493102 8.325132 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987475 4.922260 4.980830 4.053180 45 H 3.461189 4.469657 5.690328 6.120460 5.429146 46 H 3.332308 3.678806 4.772523 5.478580 5.250836 47 H 4.011281 4.743904 5.668828 5.992897 5.429106 48 H 2.669409 3.205993 3.958341 4.274010 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987657 4.161772 0.000000 34 H 4.435530 4.999063 4.917501 0.000000 35 H 2.822258 7.126004 4.727875 3.497593 0.000000 36 H 7.843300 8.811894 8.542826 5.245353 5.211422 37 H 9.099597 8.383374 9.217206 5.628649 6.805508 38 H 10.991829 9.103694 10.832832 7.004675 8.928710 39 H 9.428027 7.388050 9.449310 5.000130 8.073204 40 H 7.128110 6.501709 7.550412 2.758979 5.623682 41 H 3.366856 5.163954 4.095532 3.167664 4.521612 42 H 3.386798 7.822881 4.648129 6.929940 6.061526 43 H 2.135387 7.906590 3.970817 6.557120 4.570427 44 H 2.817158 5.159667 2.705668 3.630506 2.567502 45 H 4.112119 4.598772 3.800785 2.535807 3.068474 46 H 4.260273 7.381393 6.168695 2.655960 3.061226 47 H 4.435387 8.581582 6.759711 3.899529 2.514258 48 H 3.079921 7.835944 5.637737 3.749930 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727132 2.458310 0.000000 39 H 6.290727 4.956590 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794606 10.072377 7.344526 5.464488 42 H 11.094230 12.212375 13.882485 11.581773 9.514917 43 H 9.715158 11.120594 13.085363 11.535276 9.242369 44 H 5.988211 7.000915 8.947557 8.244575 6.076737 45 H 4.832399 5.443999 7.240891 6.600386 4.560029 46 H 5.819325 6.901124 8.477543 6.381340 4.040916 47 H 5.394074 7.007707 8.907855 7.553411 5.155216 48 H 6.714883 8.126436 9.937834 8.087015 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977608 4.533253 0.000000 45 H 4.538867 7.175538 6.084900 1.772508 0.000000 46 H 3.518094 6.438946 6.085566 4.762005 4.407699 47 H 4.912426 6.912927 6.010018 4.911738 4.850898 48 H 3.563370 5.175712 4.578558 4.426067 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415049972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990514151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000059 -0.000013 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3652 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000132 0.000001304 0.000000899 2 9 0.000000399 0.000001678 0.000001008 3 9 -0.000001056 0.000000029 -0.000000413 4 8 -0.000000387 -0.000000083 -0.000000204 5 7 0.000001093 -0.000000107 0.000000146 6 7 0.000001146 -0.000001063 -0.000000014 7 7 0.000001572 -0.000000761 -0.000000160 8 7 -0.000000166 0.000000063 0.000000200 9 7 -0.000000126 -0.000003019 -0.000001618 10 6 0.000001760 -0.000001265 -0.000000037 11 6 0.000001349 -0.000000453 0.000000554 12 6 0.000000627 0.000000234 0.000000494 13 6 -0.000000068 0.000000450 0.000000325 14 6 -0.000000374 0.000000793 0.000000326 15 6 -0.000001073 0.000001204 0.000000184 16 6 -0.000000273 0.000000944 0.000000360 17 6 0.000000190 0.000000681 0.000000570 18 6 -0.000000261 0.000000305 -0.000000304 19 6 -0.000000011 -0.000002374 -0.000001469 20 6 0.000000120 -0.000000650 -0.000000426 21 6 0.000000264 -0.000000685 -0.000000316 22 6 0.000000341 -0.000001277 -0.000000543 23 6 -0.000000581 -0.000001548 -0.000001183 24 6 -0.000000561 -0.000001597 -0.000001359 25 6 -0.000000588 -0.000000879 -0.000000673 26 6 -0.000000229 0.000000679 0.000000566 27 6 -0.000000496 0.000000282 -0.000000051 28 6 -0.000000723 0.000000535 -0.000000144 29 6 -0.000000428 0.000001055 0.000000487 30 6 -0.000000174 0.000001434 0.000000652 31 6 -0.000000058 0.000001116 0.000000819 32 1 0.000001713 -0.000001801 -0.000000373 33 1 0.000001418 0.000000071 0.000000737 34 1 -0.000000336 -0.000000241 -0.000000276 35 1 -0.000000215 0.000001454 0.000000792 36 1 0.000000264 0.000000818 0.000000485 37 1 0.000000520 -0.000000345 0.000000088 38 1 0.000000506 -0.000001430 -0.000000575 39 1 -0.000000746 -0.000001974 -0.000001459 40 1 -0.000000758 -0.000000857 -0.000000740 41 1 -0.000000750 -0.000000192 -0.000000427 42 1 -0.000000623 0.000001165 0.000000442 43 1 0.000000034 0.000001855 0.000001055 44 1 0.000001209 0.000000691 0.000000814 45 1 0.000000879 0.000000049 0.000000373 46 1 -0.000001562 0.000000790 -0.000000195 47 1 -0.000001514 0.000001563 0.000000355 48 1 -0.000001401 0.000001356 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003019 RMS 0.000000900 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 0.000000309 RMS 0.000000068 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 148 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 DE= -2.16D-10 DEPred=-3.44D-10 R= 6.28D-01 Trust test= 6.28D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00033 0.00054 0.00170 0.00257 Eigenvalues --- 0.00393 0.00621 0.00876 0.01014 0.01386 Eigenvalues --- 0.01450 0.01596 0.01666 0.01778 0.01888 Eigenvalues --- 0.01937 0.01969 0.02007 0.02068 0.02090 Eigenvalues --- 0.02158 0.02216 0.02244 0.02254 0.02302 Eigenvalues --- 0.02374 0.02403 0.02653 0.02761 0.02834 Eigenvalues --- 0.03057 0.03130 0.03317 0.03902 0.04199 Eigenvalues --- 0.04287 0.04631 0.04674 0.05032 0.05287 Eigenvalues --- 0.05368 0.05661 0.06130 0.06270 0.06701 Eigenvalues --- 0.07042 0.07692 0.08155 0.08297 0.09120 Eigenvalues --- 0.10778 0.11815 0.12446 0.12897 0.13305 Eigenvalues --- 0.13744 0.13892 0.14466 0.14808 0.15026 Eigenvalues --- 0.15141 0.15453 0.15676 0.15852 0.16074 Eigenvalues --- 0.16294 0.16767 0.17800 0.18350 0.18854 Eigenvalues --- 0.19310 0.19872 0.20352 0.20623 0.21614 Eigenvalues --- 0.21861 0.21985 0.22529 0.22668 0.23440 Eigenvalues --- 0.23730 0.24373 0.24653 0.25463 0.25989 Eigenvalues --- 0.26804 0.27747 0.28231 0.29486 0.29953 Eigenvalues --- 0.30478 0.31510 0.32479 0.32691 0.32981 Eigenvalues --- 0.33325 0.33896 0.34133 0.34386 0.34622 Eigenvalues --- 0.34810 0.35253 0.35429 0.35474 0.35624 Eigenvalues --- 0.35727 0.35784 0.36058 0.36170 0.36413 Eigenvalues --- 0.37122 0.37423 0.37841 0.38611 0.39090 Eigenvalues --- 0.40995 0.41167 0.41569 0.42271 0.42617 Eigenvalues --- 0.44287 0.44861 0.45507 0.45934 0.46208 Eigenvalues --- 0.47827 0.48643 0.48715 0.49613 0.49921 Eigenvalues --- 0.51143 0.52610 0.53771 0.55823 0.59567 Eigenvalues --- 0.59913 0.66796 1.27628 Eigenvalue 1 is 1.71D-06 Eigenvector: D75 D76 D73 D74 D6 1 0.35183 0.34271 0.32603 0.31691 0.24697 D5 D7 D37 D36 D13 1 0.23990 0.22870 0.15936 0.15072 -0.13938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-2.73801928D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44352 0.01986 0.56541 -0.02932 0.00054 Iteration 1 RMS(Cart)= 0.00013260 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 3.27677 0.00000 0.00000 -0.00002 -0.00002 3.27675 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 0.00002 0.00002 2.73408 R10 2.49432 0.00000 0.00000 0.00001 0.00001 2.49433 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00001 0.00001 2.46150 R14 2.60704 0.00000 0.00000 -0.00001 -0.00001 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04227 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 -0.00001 -0.00001 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 -0.00001 -0.00001 2.84664 R25 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R26 2.06348 0.00000 0.00000 0.00001 0.00000 2.06349 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 -0.00001 -0.00001 2.71307 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64489 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 -0.00001 -0.00001 2.64360 R40 2.61948 0.00000 0.00000 -0.00001 -0.00001 2.61947 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61804 0.00000 0.00000 0.00001 0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 -0.00001 0.00000 1.56298 A2 1.86268 0.00000 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0.00000 0.00001 0.00001 -0.00867 D124 -3.13975 0.00000 0.00000 -0.00004 -0.00004 -3.13979 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000619 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-5.179906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992108 7.926342 6.673769 2 9 0 -2.014764 10.809383 2.836322 3 9 0 2.403644 9.481027 -0.007216 4 8 0 1.073295 8.394737 4.462180 5 7 0 1.118692 11.163913 5.087732 6 7 0 2.143237 10.900825 5.930057 7 7 0 2.713762 12.533399 4.472535 8 7 0 -0.509879 7.358296 6.485096 9 7 0 3.787400 4.284395 11.983205 10 6 0 3.070866 11.746567 5.522049 11 6 0 1.479518 12.132416 4.227335 12 6 0 -0.105614 10.394903 5.142196 13 6 0 -0.065307 9.168647 4.189134 14 6 0 -1.364309 8.316428 4.369117 15 6 0 -1.369657 7.100468 3.431488 16 6 0 -1.497318 7.857393 5.797673 17 6 0 -2.208348 7.236743 8.038696 18 6 0 -0.889762 7.008753 7.764451 19 6 0 2.997238 4.747492 11.271845 20 6 0 0.110843 6.432133 8.681615 21 6 0 -0.107511 6.402745 10.064221 22 6 0 0.833207 5.848272 10.917145 23 6 0 2.017896 5.319912 10.391820 24 6 0 2.251876 5.352303 9.012972 25 6 0 1.301874 5.905569 8.168674 26 6 0 0.057859 9.653968 2.747383 27 6 0 1.183309 9.330915 1.991539 28 6 0 1.306228 9.807386 0.696457 29 6 0 0.343159 10.607016 0.103607 30 6 0 -0.785264 10.935753 0.846430 31 6 0 -0.906366 10.458271 2.140038 32 1 0 4.037410 11.802232 6.002313 33 1 0 0.820277 12.509050 3.458534 34 1 0 0.916206 7.957374 5.317724 35 1 0 -2.220453 8.952100 4.132511 36 1 0 -2.756572 7.023217 8.944064 37 1 0 -1.010590 6.831157 10.484967 38 1 0 0.658894 5.830868 11.986794 39 1 0 3.171103 4.943751 8.609076 40 1 0 1.477186 5.927404 7.099603 41 1 0 1.959054 8.713389 2.423754 42 1 0 0.474471 10.962503 -0.911098 43 1 0 -1.570642 11.558036 0.434423 44 1 0 -0.944946 11.045799 4.894994 45 1 0 -0.214821 10.059324 6.173905 46 1 0 -0.487750 6.482580 3.612615 47 1 0 -2.263870 6.495557 3.598503 48 1 0 -1.362022 7.422295 2.387715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898278 0.000000 3 F 8.727356 5.419646 0.000000 4 O 4.651669 4.243823 4.788042 0.000000 5 N 5.467729 3.874672 5.517399 2.839316 0.000000 6 N 5.981006 5.183487 6.110225 3.095144 1.352191 7 N 7.656851 5.292295 5.429670 4.451939 2.190481 8 N 2.553377 5.242923 7.425949 2.769990 4.368936 9 N 9.349632 12.645396 13.141155 8.990389 10.099373 10 C 7.258115 5.827099 6.012539 4.043313 2.083051 11 C 6.608444 3.986896 5.080876 3.767016 1.344795 12 C 4.095285 3.022202 5.800688 2.419279 1.446813 13 C 4.035207 2.884874 4.878796 1.403533 2.488055 14 C 2.848389 2.997895 5.891184 2.440636 3.845760 15 C 3.718441 3.811357 5.632899 2.950504 5.044464 16 C 1.733983 4.213264 7.179862 2.946240 4.275582 17 C 1.718386 6.313947 9.541696 4.990150 5.932963 18 C 2.539964 6.324309 8.795310 4.084060 5.335173 19 C 8.192659 11.533635 12.246466 7.960873 9.107286 20 C 3.986529 7.605654 9.489387 4.752027 6.026732 21 C 4.705041 8.677477 10.826614 6.061782 6.995552 22 C 6.079281 9.900670 11.619159 6.943249 7.894277 23 C 6.761473 10.172620 11.207302 6.745921 7.943190 24 C 6.292608 9.280892 9.921350 5.599569 7.103973 25 C 4.975595 7.967526 8.991272 4.470605 6.097208 26 C 5.263412 2.374587 3.622213 2.357393 2.980358 27 C 6.428858 3.623147 2.346651 2.644352 3.598676 28 C 7.598834 4.075783 1.343870 4.028710 4.599851 29 C 7.840730 3.615036 2.350687 4.942108 5.074750 30 C 6.919870 2.342501 3.607502 4.794231 4.654648 31 C 5.596044 1.355226 4.064710 3.683690 3.645229 32 H 8.055277 6.902033 6.646173 4.771688 3.124551 33 H 6.772978 3.363551 4.866970 4.242511 2.133713 34 H 4.136996 4.783503 5.734891 0.973612 3.221148 35 H 2.847038 2.274184 6.228914 3.356801 4.117579 36 H 2.454659 7.224254 10.620455 6.052787 6.858158 37 H 4.432953 8.679656 11.347453 6.562113 7.241324 38 H 6.778573 10.754775 12.657965 7.960211 8.732116 39 H 7.115225 9.727463 9.768129 5.788510 7.436577 40 H 4.914435 7.362268 7.999589 3.634124 5.621136 41 H 6.572372 4.511611 2.587767 2.245282 3.715920 42 H 8.875002 4.501432 2.594896 5.985326 6.036683 43 H 7.357935 2.554769 4.505992 5.763652 5.388983 44 H 4.133513 2.332067 6.139481 3.359874 2.075982 45 H 3.537343 3.865468 6.737733 2.712950 2.044052 46 H 4.210335 4.653561 5.518516 2.610549 5.164446 47 H 3.469112 4.387718 6.610592 3.935670 5.954249 48 H 4.613188 3.478460 4.914704 3.343624 5.238678 6 7 8 9 10 6 N 0.000000 7 N 2.261673 0.000000 8 N 4.460562 6.420588 0.000000 9 N 9.117073 11.207538 7.625265 0.000000 10 C 1.319941 1.359451 5.745096 9.896664 0.000000 11 C 2.203769 1.320708 5.643351 11.272589 2.087475 12 C 2.435983 3.601457 3.344816 9.964601 3.472940 13 C 3.302865 4.373224 2.957441 9.972302 4.272928 14 C 4.628015 5.867214 2.474962 10.038513 5.724149 15 C 5.746825 6.875670 3.182801 10.375807 6.758324 16 C 4.746962 6.430724 1.302569 8.885683 6.005827 17 C 6.066972 8.062210 2.305047 7.760445 7.385264 18 C 5.264249 7.371825 1.379580 6.862642 6.569766 19 C 8.193139 10.340760 6.482987 1.159676 9.058290 20 C 5.627691 7.856015 2.463283 5.387982 6.854764 21 C 6.510753 8.764214 3.726273 4.831174 7.699990 22 C 7.219108 9.474197 4.871048 3.508483 8.300847 23 C 7.146302 9.357166 5.080073 2.595370 8.131747 24 C 6.348407 8.508645 4.247523 3.510063 7.331023 25 C 5.538221 7.719003 2.868326 4.832876 6.652159 26 C 4.004107 4.280315 4.423001 11.315573 4.599561 27 C 4.347184 4.330535 5.191355 11.492696 4.675763 28 C 5.411725 4.865292 6.542525 12.808213 5.491877 29 C 6.105254 5.330876 7.211468 13.891119 6.172397 30 C 5.866908 5.286236 6.683457 13.754184 6.114620 31 C 4.884688 4.780379 5.352251 12.531406 5.377368 32 H 2.098962 2.151016 6.376478 9.609965 1.080721 33 H 3.231879 2.148041 6.120431 12.211421 3.147163 34 H 3.247224 4.988542 1.937878 8.134074 4.363748 35 H 5.105928 6.106374 3.316766 10.932300 6.143120 36 H 6.937450 8.959979 3.347600 7.717584 8.244953 37 H 6.874302 9.084916 4.065409 5.634840 8.090123 38 H 8.036902 10.276696 5.828185 3.489863 9.088786 39 H 6.612139 8.655800 4.887836 3.492753 7.471150 40 H 5.152318 7.215938 2.524578 5.646781 6.236277 41 H 4.136782 4.399951 4.942308 10.693079 4.476130 42 H 7.042016 6.038679 8.286311 14.894149 6.981505 43 H 6.665345 5.967730 7.441350 14.662498 6.889346 44 H 3.260253 3.972099 4.039231 10.879081 4.124442 45 H 2.515557 4.194319 2.734859 9.116773 3.750660 46 H 5.640347 6.899387 3.003084 9.652756 6.634700 47 H 6.653204 7.873772 3.486148 10.574041 7.728684 48 H 6.077434 6.861623 4.185544 11.332978 6.940741 11 12 13 14 15 11 C 0.000000 12 C 2.523602 0.000000 13 C 3.342434 1.553594 0.000000 14 C 4.761220 2.549906 1.563994 0.000000 15 C 5.837095 3.921432 2.559829 1.535493 0.000000 16 C 5.440895 2.967397 2.521396 1.506379 2.487582 17 C 7.217647 4.773381 4.810821 3.917133 4.684905 18 C 6.661576 4.353978 4.257671 3.669265 4.360423 19 C 10.318221 8.893455 8.893289 8.911120 9.277795 20 C 7.362547 5.317695 5.263261 4.931965 5.495670 21 C 8.331688 6.337480 6.493739 6.138073 6.787708 22 C 9.201181 7.409674 7.556345 7.334681 7.902891 23 C 9.203311 7.604168 7.591166 7.529367 7.943055 24 C 8.334794 6.780006 6.572917 6.590010 6.879285 25 C 7.371522 5.594168 5.324810 5.230431 5.568285 26 C 3.217776 2.512138 1.526222 2.538030 3.004358 27 C 3.596518 3.566516 2.532745 3.629382 3.683203 28 C 4.231181 4.701390 3.806296 4.779451 4.687021 29 C 4.541288 5.062980 4.350550 5.133889 5.128783 30 C 4.241670 4.382699 3.848984 4.427808 4.661915 31 C 3.584971 3.107760 2.563066 3.125060 3.627303 32 H 3.130875 4.459262 5.201506 6.633002 7.612628 33 H 1.080513 2.856854 3.532185 4.814526 5.835179 34 H 4.351695 2.648863 1.924647 2.495902 3.085020 35 H 4.879876 2.752034 2.166738 1.092265 2.154954 36 H 8.142229 5.731496 5.869850 4.953880 5.684892 37 H 8.570994 6.485712 6.781956 6.303552 7.067745 38 H 10.029562 8.262167 8.512856 8.264403 8.883702 39 H 8.587084 7.243699 6.918090 7.065562 7.216463 40 H 6.837550 5.127888 4.621230 4.608371 4.789119 41 H 3.895204 3.805295 2.724310 3.871273 3.833714 42 H 5.364915 6.107458 5.433383 6.185750 6.097063 43 H 4.900977 5.065799 4.698199 5.102197 5.375194 44 H 2.739440 1.090529 2.189909 2.811028 4.229406 45 H 3.310231 1.090396 2.180590 2.759759 4.196347 46 H 6.014039 4.218046 2.779530 2.168790 1.091949 47 H 6.795775 4.716562 3.511116 2.172240 1.092441 48 H 5.800327 4.242891 2.824240 2.173806 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.431656 0.000000 18 C 2.226551 1.365964 0.000000 19 C 7.735572 6.614208 5.702971 0.000000 20 C 3.596480 2.537595 1.474751 4.228307 0.000000 21 C 4.717097 3.035098 2.503618 3.719904 1.400051 22 C 5.973015 4.411846 3.775556 2.453682 2.420806 23 C 6.316781 5.203131 4.267286 1.435695 2.792613 24 C 5.538058 4.939021 3.764641 2.454357 2.420714 25 C 4.155327 3.756404 2.486700 3.720896 1.399618 26 C 3.866591 6.243129 5.750315 10.265472 6.752639 27 C 4.882999 7.242720 6.558702 10.508196 7.369548 28 C 6.138790 8.536329 7.912728 11.844867 8.751230 29 C 6.585603 8.990804 8.553136 12.888278 9.542842 30 C 5.873511 8.211975 7.955581 12.700046 9.081614 31 C 4.526819 6.845989 6.597991 11.456048 7.748337 32 H 6.799768 8.000001 7.096449 8.866751 7.171787 33 H 5.699187 7.612337 7.191553 11.226254 8.044426 34 H 2.462812 4.205452 3.185573 7.077117 3.780308 35 H 2.119923 4.266249 4.328779 9.791482 5.699081 36 H 3.490179 1.079738 2.208319 6.610887 2.939444 37 H 4.822944 2.753791 2.728982 4.585141 2.160766 38 H 6.860122 5.077897 4.649078 2.674455 3.403834 39 H 6.179599 5.875511 4.633384 2.675647 3.403782 40 H 3.777241 4.022365 2.685848 4.594601 2.150443 41 H 4.905361 7.146698 6.288449 9.751661 6.912368 42 H 7.650965 10.058709 9.631118 13.907366 10.614924 43 H 6.516486 8.769561 8.653837 13.590392 9.854869 44 H 3.359446 5.097838 4.953238 9.791512 6.061278 45 H 2.575820 3.926646 3.505904 8.032551 4.421671 46 H 2.771969 4.808264 4.204309 8.591826 5.104470 47 H 2.697878 4.501972 4.416636 9.466529 5.610821 48 H 3.440266 5.717017 5.413256 10.251121 6.539337 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407738 1.399507 0.000000 24 C 2.788416 2.425795 1.398934 0.000000 25 C 2.413845 2.788732 2.407915 1.386163 0.000000 26 C 8.008366 9.045966 9.003511 7.910477 6.707345 27 C 8.683812 9.587379 9.346090 8.140744 7.064280 28 C 10.067038 10.970907 10.707192 9.481901 8.429605 29 C 10.820944 11.824483 11.687837 10.518175 9.384458 30 C 10.294425 11.398299 11.424091 10.348505 9.125468 31 C 8.937458 10.065576 10.151155 9.125932 7.870698 32 H 7.926785 8.358954 8.084966 7.338513 6.851781 33 H 9.043388 9.999851 10.059248 9.171712 8.125474 34 H 5.098441 5.984038 5.823776 4.714368 3.533633 35 H 6.793300 8.061629 8.386617 7.535196 6.162691 36 H 2.942323 4.261463 5.271887 5.280271 4.280344 37 H 1.084488 2.133642 3.385892 3.872656 3.401383 38 H 2.147255 1.083898 2.156828 3.407379 3.872601 39 H 3.872392 3.407506 2.156283 1.083985 2.147805 40 H 3.395022 3.872286 3.391181 2.142865 1.083571 41 H 8.245393 9.034054 8.660787 7.402732 6.428052 42 H 11.899065 12.891524 12.727017 11.537794 10.425903 43 H 11.020472 12.176509 12.285827 11.256744 10.001019 44 H 6.998582 8.151222 8.472267 7.719671 6.495163 45 H 5.340098 6.428814 6.725910 6.025027 4.851098 46 H 6.463294 7.450063 7.320360 6.160108 4.928830 47 H 6.816452 7.973293 8.115715 7.142512 5.826585 48 H 7.844873 8.946942 8.939214 7.825545 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393664 0.000000 28 C 2.405880 1.385414 0.000000 29 C 2.824756 2.428697 1.385056 0.000000 30 C 2.442837 2.786047 2.381185 1.390393 0.000000 31 C 1.394812 2.379017 2.720873 2.393844 1.384224 32 H 5.571933 5.508141 6.292128 7.061923 7.112812 33 H 3.039492 3.519150 3.894125 3.885989 3.446174 34 H 3.197162 3.608527 4.993073 5.876734 5.635443 35 H 2.757155 4.038917 4.997545 5.054000 4.097923 36 H 7.296625 8.317796 9.606298 10.030236 9.206827 37 H 8.305423 9.121420 10.490020 11.129348 10.478544 38 H 10.017188 10.603323 11.987637 12.810988 12.339090 39 H 8.138665 8.184762 9.473238 10.602492 10.574289 40 H 5.902845 6.145125 7.488909 8.492864 8.324927 41 H 2.145686 1.081633 2.146291 3.402943 3.867575 42 H 3.907725 3.404384 2.147172 1.083162 2.162534 43 H 3.409879 3.868969 3.377842 2.162525 1.083423 44 H 2.748645 3.987525 4.922313 4.980877 4.053207 45 H 3.461174 4.469624 5.690299 6.120443 5.429137 46 H 3.332269 3.678768 4.772491 5.478551 5.250814 47 H 4.011283 4.743904 5.668834 5.992912 5.429136 48 H 2.669417 3.206009 3.958355 4.274019 3.879768 31 32 33 34 35 31 C 0.000000 32 H 6.415943 0.000000 33 H 2.987545 4.161773 0.000000 34 H 4.435532 4.999350 4.917678 0.000000 35 H 2.822291 7.126027 4.727809 3.497548 0.000000 36 H 7.843318 8.811984 8.542790 5.245216 5.211435 37 H 9.099707 8.383798 9.217446 5.628615 6.805576 38 H 10.991883 9.104151 10.833069 7.004622 8.928745 39 H 9.427838 7.388129 9.449245 4.999948 8.073126 40 H 7.127928 6.501722 7.550297 2.758725 5.623607 41 H 3.366859 5.163971 4.095685 3.167674 4.521627 42 H 3.386797 7.822719 4.648126 6.929947 6.061545 43 H 2.135384 7.906407 3.970663 6.557119 4.570450 44 H 2.817173 5.159672 2.705649 3.630559 2.567465 45 H 4.112114 4.598765 3.800767 2.535836 3.068517 46 H 4.260263 7.381491 6.168713 2.655843 3.061222 47 H 4.435430 8.581680 6.759708 3.899425 2.514289 48 H 3.079954 7.836008 5.637745 3.749878 2.474170 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727082 2.458299 0.000000 39 H 6.290765 4.956593 4.301994 0.000000 40 H 4.746320 4.297265 4.956163 2.472941 0.000000 41 H 8.222424 8.794586 10.072293 7.344211 5.464199 42 H 11.094225 12.212442 13.882482 11.581490 9.514672 43 H 9.715194 11.120723 13.085433 11.535071 9.242180 44 H 5.988165 7.001094 8.947705 8.244468 6.076593 45 H 4.832414 5.444223 7.241056 6.600275 4.559887 46 H 5.819294 6.901020 8.477404 6.381208 4.040826 47 H 5.394090 7.007619 8.907738 7.553335 5.155192 48 H 6.714890 8.126404 9.937759 8.086886 5.700674 41 42 43 44 45 41 H 0.000000 42 H 4.287626 0.000000 43 H 4.950576 2.519439 0.000000 44 H 4.469942 5.977658 4.533275 0.000000 45 H 4.538823 7.175523 6.084903 1.772520 0.000000 46 H 3.518060 6.438910 6.085541 4.761984 4.407697 47 H 4.912423 6.912931 6.010046 4.911736 4.850952 48 H 3.563393 5.175708 4.578562 4.426080 4.754496 46 47 48 46 H 0.000000 47 H 1.776224 0.000000 48 H 1.774203 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321868 0.0729801 0.0655233 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5435147745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5010610431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000146 0.000003 0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000001111 0.000002860 0.000003604 2 9 -0.000000001 0.000003138 0.000000815 3 9 0.000000136 0.000000734 -0.000001018 4 8 -0.000002443 0.000002348 -0.000008067 5 7 0.000001816 0.000000489 0.000003226 6 7 0.000001438 -0.000001086 -0.000001068 7 7 0.000003865 0.000005124 -0.000002255 8 7 -0.000005129 0.000002441 -0.000000733 9 7 -0.000000870 0.000001146 -0.000004077 10 6 -0.000001589 -0.000007474 0.000001864 11 6 0.000000192 -0.000004460 -0.000002844 12 6 0.000005924 0.000004252 0.000004727 13 6 0.000001620 0.000002485 -0.000000976 14 6 -0.000001543 -0.000005117 -0.000002263 15 6 0.000002383 0.000000615 -0.000001188 16 6 0.000005711 -0.000000817 0.000000257 17 6 -0.000000977 -0.000001710 0.000002273 18 6 -0.000002616 0.000000235 0.000001103 19 6 0.000000202 -0.000009382 0.000004342 20 6 -0.000001769 0.000000620 0.000001349 21 6 0.000001247 -0.000001477 -0.000003122 22 6 0.000001269 -0.000001877 0.000001869 23 6 -0.000003395 0.000001766 -0.000001508 24 6 0.000002383 -0.000003707 -0.000002763 25 6 -0.000003191 0.000001220 -0.000002158 26 6 0.000008751 0.000001947 -0.000001492 27 6 -0.000003728 0.000002297 -0.000000737 28 6 -0.000002362 -0.000002298 0.000003473 29 6 0.000000080 0.000000742 0.000002101 30 6 -0.000001094 0.000002583 -0.000000804 31 6 -0.000002723 -0.000004339 0.000001039 32 1 -0.000000216 -0.000001327 -0.000000473 33 1 0.000000868 0.000001390 0.000000539 34 1 -0.000000236 0.000000672 0.000002522 35 1 -0.000001446 0.000003252 0.000000020 36 1 -0.000000021 0.000000526 -0.000000511 37 1 0.000002350 -0.000000801 -0.000000364 38 1 0.000002410 -0.000001382 -0.000001358 39 1 -0.000000161 -0.000001826 -0.000000271 40 1 -0.000000964 -0.000001072 -0.000000644 41 1 -0.000001880 -0.000000312 -0.000000814 42 1 -0.000000107 0.000001438 -0.000000049 43 1 0.000000144 0.000002434 0.000001292 44 1 0.000003051 -0.000002311 0.000001110 45 1 -0.000002250 -0.000000517 0.000001358 46 1 -0.000002641 0.000001040 -0.000001042 47 1 -0.000001986 0.000003223 0.000001430 48 1 -0.000001617 0.000002275 0.000002286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009382 RMS 0.000002605 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 0.000007806 RMS 0.000001648 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 149 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 DE= 2.40D-09 DEPred=-5.18D-11 R=-4.64D+01 Trust test=-4.64D+01 RLast= 5.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00004 0.00056 0.00201 0.00214 0.00344 Eigenvalues --- 0.00576 0.00731 0.00799 0.01033 0.01284 Eigenvalues --- 0.01449 0.01541 0.01665 0.01739 0.01864 Eigenvalues --- 0.01920 0.01973 0.02028 0.02059 0.02115 Eigenvalues --- 0.02142 0.02215 0.02225 0.02255 0.02298 Eigenvalues --- 0.02381 0.02414 0.02515 0.02544 0.02767 Eigenvalues --- 0.03013 0.03110 0.03368 0.03975 0.04171 Eigenvalues --- 0.04451 0.04574 0.04872 0.05096 0.05240 Eigenvalues --- 0.05333 0.05532 0.05925 0.06212 0.06454 Eigenvalues --- 0.06628 0.07681 0.07876 0.08072 0.09205 Eigenvalues --- 0.10775 0.11936 0.12331 0.12684 0.13405 Eigenvalues --- 0.13824 0.13889 0.14387 0.14795 0.15031 Eigenvalues --- 0.15193 0.15473 0.15705 0.15865 0.16079 Eigenvalues --- 0.16181 0.16838 0.17468 0.18073 0.18552 Eigenvalues --- 0.19472 0.19612 0.20139 0.20703 0.21452 Eigenvalues --- 0.21630 0.21862 0.22131 0.22297 0.23120 Eigenvalues --- 0.23650 0.23997 0.24523 0.25279 0.25694 Eigenvalues --- 0.26113 0.27878 0.28611 0.28844 0.29753 Eigenvalues --- 0.30410 0.30841 0.32471 0.32671 0.33037 Eigenvalues --- 0.33614 0.33846 0.34194 0.34336 0.34500 Eigenvalues --- 0.34811 0.34985 0.35366 0.35495 0.35596 Eigenvalues --- 0.35637 0.35715 0.35764 0.35861 0.36463 Eigenvalues --- 0.37027 0.37337 0.37512 0.37894 0.38410 Eigenvalues --- 0.40225 0.40441 0.40965 0.41547 0.42698 Eigenvalues --- 0.44159 0.44687 0.45608 0.46087 0.46519 Eigenvalues --- 0.47116 0.48216 0.48388 0.49134 0.49925 Eigenvalues --- 0.50783 0.51671 0.51922 0.53617 0.57628 Eigenvalues --- 0.59156 0.64371 1.27303 Eigenvalue 1 is 4.32D-05 Eigenvector: D75 D76 D73 D74 D53 1 -0.40870 -0.40688 -0.28893 -0.28711 0.16557 D49 D52 D48 D51 D72 1 0.15159 0.15075 0.13677 0.13266 0.12227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-1.36454901D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01005 0.43647 0.10741 0.41399 0.03207 Iteration 1 RMS(Cart)= 0.00015043 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 3.27675 0.00000 0.00002 0.00000 0.00001 3.27677 R2 3.24728 0.00000 0.00000 -0.00001 -0.00001 3.24727 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00001 2.53955 R5 2.65229 0.00000 -0.00001 0.00000 -0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 -0.00001 0.00000 0.00000 2.55527 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73408 0.00000 -0.00002 0.00001 -0.00001 2.73407 R10 2.49433 0.00000 -0.00001 0.00000 0.00000 2.49432 R11 2.56899 0.00000 0.00001 0.00001 0.00002 2.56901 R12 2.49578 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46150 0.00000 -0.00001 0.00000 -0.00001 2.46149 R14 2.60703 0.00000 0.00001 0.00000 0.00001 2.60704 R15 2.19147 0.00000 0.00000 0.00000 -0.00001 2.19146 R16 2.04227 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 -0.00001 0.00000 2.04187 R18 2.93587 0.00000 0.00001 -0.00001 0.00000 2.93586 R19 2.06080 0.00000 -0.00001 -0.00001 -0.00002 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00001 0.00000 0.00000 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90166 0.00000 -0.00001 0.00001 0.00000 2.90166 R24 2.84664 0.00001 0.00001 0.00001 0.00002 2.84666 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71307 0.00000 0.00001 0.00001 0.00001 2.71308 R33 2.64571 0.00000 -0.00001 0.00000 -0.00001 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00001 0.00001 2.61840 R36 2.04939 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 -0.00001 -0.00001 -0.00002 2.64467 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00001 0.00001 0.00001 2.64361 R40 2.61947 0.00000 0.00001 0.00000 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 -0.00001 0.00001 0.00000 2.63364 R44 2.63581 0.00000 0.00000 0.00000 0.00001 2.63582 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61737 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 2.61580 0.00000 0.00000 0.00000 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00001 0.00000 0.00001 1.56298 A2 1.86268 0.00000 0.00000 0.00001 0.00000 1.86269 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.11099 0.00000 -0.00001 0.00000 -0.00001 2.11098 A5 2.25742 0.00000 0.00000 -0.00001 -0.00001 2.25741 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 -0.00001 0.00000 -0.00001 1.78552 A8 1.95815 0.00000 0.00000 -0.00001 -0.00001 1.95815 A9 2.00963 0.00000 0.00001 0.00000 0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 -0.00001 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95464 0.00000 -0.00001 -0.00001 -0.00002 1.95462 A16 1.90235 0.00000 0.00001 -0.00002 -0.00001 1.90234 A17 1.85871 0.00000 0.00003 0.00001 0.00003 1.85874 A18 1.93052 0.00000 -0.00002 0.00002 -0.00001 1.93051 A19 1.91784 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89767 0.00000 -0.00001 0.00000 -0.00001 1.89766 A21 1.91445 0.00000 0.00001 0.00000 0.00001 1.91445 A22 1.92937 0.00000 -0.00001 0.00000 -0.00001 1.92936 A23 1.86884 0.00000 -0.00002 0.00000 -0.00002 1.86882 A24 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A25 1.90774 0.00000 0.00001 0.00000 0.00001 1.90775 A26 1.92731 0.00000 0.00001 0.00000 0.00001 1.92732 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92678 0.00000 0.00000 0.00001 0.00001 1.92679 A29 1.88491 0.00000 -0.00001 -0.00001 -0.00001 1.88489 A30 1.91502 0.00000 0.00002 0.00000 0.00002 1.91504 A31 1.90272 0.00000 -0.00001 0.00000 0.00000 1.90272 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92197 0.00000 0.00002 -0.00001 0.00001 1.92198 A34 1.92622 0.00000 -0.00002 0.00000 -0.00002 1.92620 A35 1.92855 0.00000 -0.00002 0.00001 -0.00001 1.92854 A36 1.89907 0.00000 0.00001 0.00000 0.00001 1.89908 A37 1.89609 0.00000 0.00001 0.00000 0.00001 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89122 A39 1.98460 0.00000 -0.00001 0.00000 0.00000 1.98459 A40 2.14498 0.00000 -0.00002 0.00000 -0.00002 2.14496 A41 2.15353 0.00001 0.00003 -0.00001 0.00002 2.15355 A42 1.92601 0.00000 -0.00001 0.00000 -0.00001 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00001 0.00001 0.00001 1.99294 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20851 0.00000 -0.00001 0.00000 -0.00001 2.20849 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00001 0.00000 0.00001 2.10646 A52 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 -0.00001 2.08831 A55 2.09984 0.00000 0.00001 0.00000 0.00002 2.09986 A56 2.09498 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09194 0.00000 -0.00001 0.00000 -0.00002 2.09192 A58 2.09359 0.00000 0.00001 0.00000 0.00001 2.09359 A59 2.09765 0.00000 0.00001 0.00001 0.00001 2.09766 A60 2.08858 0.00000 -0.00001 0.00000 -0.00001 2.08857 A61 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09481 A62 2.09979 0.00000 0.00001 0.00000 0.00001 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06251 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08143 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0.00001 -0.00006 0.94369 D31 3.06671 0.00000 -0.00008 0.00001 -0.00007 3.06665 D32 -1.10034 0.00000 -0.00006 0.00001 -0.00005 -1.10039 D33 3.06956 0.00000 -0.00008 -0.00001 -0.00009 3.06947 D34 -1.09066 0.00000 -0.00008 -0.00001 -0.00010 -1.09076 D35 1.02547 0.00000 -0.00007 -0.00001 -0.00008 1.02539 D36 -1.11829 0.00000 -0.00011 0.00000 -0.00010 -1.11839 D37 1.00467 0.00000 -0.00011 0.00000 -0.00011 1.00457 D38 3.12081 0.00000 -0.00010 0.00000 -0.00009 3.12071 D39 -1.03821 0.00000 0.00003 0.00001 0.00005 -1.03817 D40 1.09349 0.00000 0.00006 0.00002 0.00008 1.09357 D41 -3.12672 0.00000 0.00004 0.00002 0.00006 -3.12666 D42 3.13098 0.00000 0.00003 0.00001 0.00004 3.13102 D43 -1.02050 0.00000 0.00005 0.00002 0.00007 -1.02043 D44 1.04247 0.00000 0.00004 0.00002 0.00006 1.04252 D45 1.02665 0.00000 0.00001 0.00001 0.00002 1.02668 D46 -3.12483 0.00000 0.00004 0.00002 0.00005 -3.12477 D47 -1.06186 0.00000 0.00002 0.00002 0.00004 -1.06182 D48 -0.03072 0.00000 -0.00001 0.00003 0.00002 -0.03070 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0.00000 0.00002 0.30829 D68 -2.84810 0.00000 0.00002 -0.00001 0.00001 -2.84808 D69 -0.01459 0.00000 -0.00002 0.00000 -0.00003 -0.01462 D70 3.13815 0.00000 -0.00003 0.00002 0.00000 3.13815 D71 3.10380 0.00000 -0.00002 0.00000 -0.00002 3.10378 D72 -0.02664 0.00000 -0.00002 0.00003 0.00001 -0.02663 D73 2.83235 0.00000 -0.00016 -0.00006 -0.00021 2.83214 D74 -0.30745 0.00000 -0.00015 -0.00006 -0.00021 -0.30766 D75 -0.32090 0.00000 -0.00015 -0.00008 -0.00024 -0.32114 D76 2.82248 0.00000 -0.00015 -0.00008 -0.00023 2.82224 D77 3.13161 0.00000 0.00000 -0.00001 -0.00001 3.13160 D78 -0.02912 0.00000 -0.00002 0.00001 -0.00001 -0.02913 D79 -0.01176 0.00000 0.00000 -0.00001 -0.00001 -0.01178 D80 3.11069 0.00000 -0.00003 0.00001 -0.00001 3.11068 D81 -3.13525 0.00000 0.00001 0.00000 0.00001 -3.13523 D82 0.00038 0.00000 0.00000 0.00002 0.00003 0.00041 D83 0.00810 0.00000 0.00002 0.00000 0.00002 0.00812 D84 -3.13946 0.00000 0.00001 0.00002 0.00003 -3.13943 D85 0.00728 0.00000 -0.00001 0.00001 0.00000 0.00728 D86 3.13907 0.00000 -0.00002 0.00001 -0.00001 3.13906 D87 -3.11542 0.00000 0.00001 -0.00001 0.00000 -3.11542 D88 0.01637 0.00000 0.00000 -0.00001 -0.00001 0.01635 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13087 0.00000 0.00003 0.00000 0.00002 -3.13084 D93 3.14084 0.00000 0.00002 -0.00001 0.00001 3.14085 D94 0.00208 0.00000 0.00000 0.00000 -0.00001 0.00208 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00456 D96 3.13987 0.00000 -0.00002 0.00000 -0.00002 3.13985 D97 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00004 D98 -3.13564 0.00000 -0.00001 -0.00001 -0.00002 -3.13566 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00001 -0.00002 -0.00001 0.00311 D101 -3.10886 0.00000 -0.00001 0.00000 -0.00001 -3.10887 D102 0.02627 0.00000 -0.00001 0.00001 0.00000 0.02627 D103 0.00139 0.00000 0.00003 0.00000 0.00003 0.00142 D104 3.13652 0.00000 0.00004 0.00000 0.00004 3.13656 D105 -0.02335 0.00000 0.00005 0.00000 0.00005 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13278 D108 -0.00186 0.00000 -0.00005 0.00000 -0.00004 -0.00190 D109 3.13971 0.00000 -0.00002 0.00001 -0.00002 3.13970 D110 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D111 0.00463 0.00000 -0.00003 0.00000 -0.00002 0.00461 D112 -3.13509 0.00000 -0.00001 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00001 -0.00002 -0.00001 -3.14072 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00100 0.00000 -0.00002 -0.00001 -0.00003 -0.00103 D116 3.13973 0.00000 -0.00002 0.00000 -0.00002 3.13970 D117 0.00056 0.00000 0.00000 0.00002 0.00002 0.00058 D118 3.14122 0.00000 -0.00001 0.00001 0.00000 3.14122 D119 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D120 0.00051 0.00000 -0.00001 0.00000 0.00000 0.00050 D121 3.13201 0.00000 -0.00002 -0.00001 -0.00003 3.13198 D122 0.00089 0.00000 0.00003 -0.00001 0.00001 0.00090 D123 -0.00867 0.00000 -0.00001 -0.00001 -0.00002 -0.00869 D124 -3.13979 0.00000 0.00004 -0.00001 0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000767 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-2.482624D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992075 7.926218 6.673689 2 9 0 -2.014822 10.809400 2.836377 3 9 0 2.403535 9.481226 -0.007327 4 8 0 1.073347 8.394765 4.462046 5 7 0 1.118706 11.163852 5.087780 6 7 0 2.143239 10.900704 5.930098 7 7 0 2.713838 12.533268 4.472579 8 7 0 -0.509815 7.358278 6.485089 9 7 0 3.787333 4.284535 11.983399 10 6 0 3.070903 11.746404 5.522093 11 6 0 1.479577 12.132328 4.227375 12 6 0 -0.105606 10.394859 5.142202 13 6 0 -0.065287 9.168651 4.189082 14 6 0 -1.364246 8.316365 4.369067 15 6 0 -1.369545 7.100421 3.431419 16 6 0 -1.497251 7.857328 5.797632 17 6 0 -2.208344 7.236627 8.038631 18 6 0 -0.889740 7.008716 7.764430 19 6 0 2.997160 4.747549 11.272002 20 6 0 0.110852 6.432127 8.681630 21 6 0 -0.107447 6.402957 10.064247 22 6 0 0.833245 5.848503 10.917218 23 6 0 2.017848 5.319946 10.391916 24 6 0 2.251791 5.352124 9.013052 25 6 0 1.301812 5.905378 8.168713 26 6 0 0.057830 9.654032 2.747348 27 6 0 1.183256 9.331019 1.991455 28 6 0 1.306127 9.807534 0.696388 29 6 0 0.343034 10.607175 0.103598 30 6 0 -0.785385 10.935850 0.846453 31 6 0 -0.906445 10.458315 2.140049 32 1 0 4.037441 11.802037 6.002369 33 1 0 0.820346 12.509009 3.458590 34 1 0 0.916365 7.957460 5.317641 35 1 0 -2.220418 8.952009 4.132462 36 1 0 -2.756592 7.023056 8.943971 37 1 0 -1.010465 6.831526 10.484961 38 1 0 0.658990 5.831274 11.986877 39 1 0 3.170970 4.943428 8.609191 40 1 0 1.477093 5.927070 7.099633 41 1 0 1.959019 8.713483 2.423620 42 1 0 0.474321 10.962713 -0.911093 43 1 0 -1.570782 11.558136 0.434488 44 1 0 -0.944911 11.045776 4.894997 45 1 0 -0.214872 10.059246 6.173893 46 1 0 -0.487616 6.482564 3.612529 47 1 0 -2.263742 6.495488 3.598440 48 1 0 -1.361936 7.422277 2.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898237 0.000000 3 F 8.727350 5.419648 0.000000 4 O 4.651727 4.243825 4.788015 0.000000 5 N 5.467715 3.874719 5.517439 2.839268 0.000000 6 N 5.980965 5.183523 6.110293 3.095088 1.352188 7 N 7.656842 5.292362 5.429623 4.451800 2.190483 8 N 2.553379 5.242937 7.426034 2.770093 4.368861 9 N 9.349613 12.645429 13.141462 8.990577 10.099314 10 C 7.258079 5.827148 6.012562 4.043194 2.083043 11 C 6.608441 3.986959 5.080821 3.766891 1.344794 12 C 4.095284 3.022214 5.800704 2.419281 1.446807 13 C 4.035220 2.884884 4.878795 1.403530 2.488036 14 C 2.848390 2.997935 5.891172 2.440626 3.845749 15 C 3.718448 3.811428 5.632880 2.950465 5.044442 16 C 1.733990 4.213269 7.179883 2.946287 4.275538 17 C 1.718382 6.313921 9.541755 4.990265 5.932949 18 C 2.539949 6.324296 8.795407 4.084188 5.335117 19 C 8.192641 11.533680 12.246769 7.961077 9.107257 20 C 3.986514 7.605655 9.489540 4.752182 6.026670 21 C 4.705027 8.677379 10.826697 6.061867 6.995341 22 C 6.079269 9.900605 11.619302 6.943368 7.894098 23 C 6.761449 10.172645 11.207554 6.746107 7.943145 24 C 6.292592 9.281010 9.921680 5.599826 7.104071 25 C 4.975576 7.967641 8.991558 4.470865 6.097314 26 C 5.263404 2.374592 3.622213 2.357375 2.980375 27 C 6.428855 3.623149 2.346651 2.644328 3.598705 28 C 7.598817 4.075781 1.343874 4.028682 4.599896 29 C 7.840700 3.615033 2.350687 4.942082 5.074803 30 C 6.919830 2.342499 3.607504 4.794216 4.654718 31 C 5.596004 1.355224 4.064714 3.683678 3.645290 32 H 8.055230 6.902081 6.646221 4.771577 3.124542 33 H 6.772989 3.363629 4.866882 4.242397 2.133711 34 H 4.137118 4.783523 5.734878 0.973614 3.220983 35 H 2.847022 2.274205 6.228874 3.356790 4.117600 36 H 2.454656 7.224218 10.620511 6.052907 6.858159 37 H 4.432937 8.679461 11.347441 6.562127 7.240993 38 H 6.778572 10.754657 12.658062 7.960294 8.731854 39 H 7.115219 9.727664 9.768569 5.788831 7.436787 40 H 4.914416 7.362470 7.999950 3.634473 5.621377 41 H 6.572382 4.511613 2.587765 2.245256 3.715937 42 H 8.874971 4.501430 2.594892 5.985299 6.036734 43 H 7.357889 2.554771 4.505991 5.763641 5.389057 44 H 4.133554 2.332059 6.139437 3.359862 2.075963 45 H 3.537295 3.865432 6.737778 2.713011 2.044072 46 H 4.210363 4.653631 5.518522 2.610517 5.164406 47 H 3.469095 4.387771 6.610572 3.935637 5.954218 48 H 4.613175 3.478536 4.914671 3.343566 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261683 0.000000 8 N 4.460436 6.420487 0.000000 9 N 9.116973 11.207427 7.625273 0.000000 10 C 1.319939 1.359460 5.744959 9.896527 0.000000 11 C 2.203772 1.320711 5.643271 11.272511 2.087475 12 C 2.435972 3.601451 3.344780 9.964588 3.472924 13 C 3.302836 4.373163 2.957482 9.972394 4.272870 14 C 4.627967 5.867176 2.474981 10.038550 5.724089 15 C 5.746755 6.875599 3.182849 10.375884 6.758229 16 C 4.746878 6.430665 1.302566 8.885685 6.005737 17 C 6.066930 8.062196 2.305058 7.760425 7.385222 18 C 5.264153 7.371753 1.379584 6.862643 6.569662 19 C 8.193072 10.340689 6.483002 1.159673 9.058193 20 C 5.627584 7.855926 2.463285 5.387982 6.854642 21 C 6.510492 8.763967 3.726246 4.831167 7.699708 22 C 7.218877 9.473969 4.871037 3.508472 8.300586 23 C 7.146216 9.357081 5.080076 2.595375 8.131634 24 C 6.348474 8.508714 4.247554 3.510071 7.331068 25 C 5.538292 7.719078 2.868362 4.832885 6.652208 26 C 4.004125 4.280280 4.423055 11.315712 4.599548 27 C 4.347227 4.330480 5.191430 11.492919 4.675757 28 C 5.411791 4.865274 6.542595 12.808455 5.491910 29 C 6.105325 5.330905 7.211526 13.891316 6.172456 30 C 5.866985 5.286311 6.683500 13.754320 6.114701 31 C 4.884746 4.780437 5.352281 12.531507 5.377425 32 H 2.098958 2.151019 6.376327 9.609792 1.080719 33 H 3.231879 2.148039 6.120380 12.211361 3.147160 34 H 3.247000 4.988292 1.938025 8.134198 4.363478 35 H 5.105919 6.106388 3.316775 10.932319 6.143110 36 H 6.937430 8.959988 3.347609 7.717550 8.244936 37 H 6.873924 9.084549 4.065353 5.634834 8.089725 38 H 8.036585 10.276371 5.828166 3.489835 9.088428 39 H 6.612330 8.655992 4.887892 3.492753 7.471323 40 H 5.152533 7.216149 2.524643 5.646796 6.236466 41 H 4.136817 4.399857 4.942393 10.693348 4.476096 42 H 7.042089 6.038708 8.286373 14.894363 6.981568 43 H 6.665426 5.967833 7.441387 14.662607 6.889443 44 H 3.260238 3.972091 4.039225 10.879061 4.124427 45 H 2.515587 4.194353 2.734787 9.116759 3.750689 46 H 5.640255 6.899276 3.003160 9.652875 6.634569 47 H 6.653122 7.873704 3.486175 10.574090 7.728584 48 H 6.077384 6.861565 4.185590 11.333079 6.940666 11 12 13 14 15 11 C 0.000000 12 C 2.523591 0.000000 13 C 3.342372 1.553593 0.000000 14 C 4.761196 2.549913 1.563996 0.000000 15 C 5.837048 3.921434 2.559828 1.535491 0.000000 16 C 5.440849 2.967378 2.521413 1.506387 2.487605 17 C 7.217640 4.773389 4.810866 3.917146 4.684926 18 C 6.661518 4.353954 4.257717 3.669277 4.360460 19 C 10.318177 8.893465 8.893395 8.911163 9.277869 20 C 7.362478 5.317674 5.263323 4.931984 5.495717 21 C 8.331471 6.337335 6.493720 6.138057 6.787764 22 C 9.200989 7.409562 7.556359 7.334684 7.902959 23 C 9.203252 7.604163 7.591253 7.529396 7.943113 24 C 8.334877 6.780116 6.573082 6.590072 6.879334 25 C 7.371612 5.594287 5.324976 5.230491 5.568324 26 C 3.217731 2.512143 1.526221 2.538037 3.004378 27 C 3.596453 3.566529 2.532744 3.629371 3.683186 28 C 4.231148 4.701404 3.806292 4.779441 4.687012 29 C 4.541295 5.062992 4.350547 5.133892 5.128805 30 C 4.241726 4.382719 3.848987 4.427820 4.661954 31 C 3.585018 3.107779 2.563068 3.125069 3.627334 32 H 3.130872 4.459245 5.201452 6.632934 7.612521 33 H 1.080511 2.856845 3.532132 4.814528 5.835168 34 H 4.351484 2.648796 1.924648 2.495956 3.085082 35 H 4.879898 2.752058 2.166733 1.092271 2.154954 36 H 8.142240 5.731513 5.869895 4.953890 5.684902 37 H 8.570659 6.485460 6.781859 6.303497 7.067793 38 H 10.029283 8.261991 8.512830 8.264393 8.883780 39 H 8.587282 7.243899 6.918326 7.065660 7.216524 40 H 6.837770 5.128120 4.621481 4.608463 4.789143 41 H 3.895112 3.805311 2.724307 3.871248 3.833662 42 H 5.364922 6.107467 5.433380 6.185756 6.097094 43 H 4.901059 5.065820 4.698206 5.102221 5.375251 44 H 2.739426 1.090521 2.189898 2.811073 4.229445 45 H 3.310251 1.090396 2.180598 2.759727 4.196317 46 H 6.013960 4.218043 2.779539 2.168791 1.091946 47 H 6.795731 4.716551 3.511106 2.172223 1.092441 48 H 5.800288 4.242892 2.824227 2.173795 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226547 1.365960 0.000000 19 C 7.735579 6.614188 5.702975 0.000000 20 C 3.596476 2.537586 1.474752 4.228310 0.000000 21 C 4.717070 3.035110 2.503613 3.719897 1.400048 22 C 5.973002 4.411850 3.775558 2.453670 2.420811 23 C 6.316777 5.203107 4.267281 1.435703 2.792608 24 C 5.538076 4.938993 3.764647 2.454372 2.420716 25 C 4.155345 3.756374 2.486704 3.720911 1.399619 26 C 3.866608 6.243162 5.750366 10.265621 6.752717 27 C 4.883018 7.242774 6.558785 10.508426 7.369672 28 C 6.138804 8.536369 7.912802 11.845111 8.751351 29 C 6.585615 8.990821 8.553186 12.888477 9.542933 30 C 5.873519 8.211972 7.955607 12.700188 9.081671 31 C 4.526820 6.845983 6.598006 11.456158 7.748378 32 H 6.799666 7.999947 7.096330 8.866623 7.171644 33 H 5.699167 7.612341 7.191514 11.226227 8.044378 34 H 2.462917 4.205615 3.185735 7.077263 3.780465 35 H 2.119926 4.266244 4.328774 9.791508 5.699084 36 H 3.490187 1.079736 2.208316 6.610849 2.939432 37 H 4.822892 2.753826 2.728967 4.585134 2.160759 38 H 6.860104 5.077920 4.649085 2.674425 3.403842 39 H 6.179641 5.875485 4.633401 2.675657 3.403791 40 H 3.777277 4.022326 2.685854 4.594621 2.150444 41 H 4.905380 7.146773 6.288554 9.751935 6.912524 42 H 7.650980 10.058726 9.631171 13.907580 10.615020 43 H 6.516495 8.769545 8.653849 13.590508 9.854909 44 H 3.359469 5.097873 4.953236 9.791516 6.061269 45 H 2.575754 3.926621 3.505851 8.032558 4.421632 46 H 2.772005 4.808315 4.204381 8.591942 5.104556 47 H 2.697881 4.501961 4.416646 9.466570 5.610841 48 H 3.440278 5.717026 5.413289 10.251219 6.539388 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407729 1.399499 0.000000 24 C 2.788417 2.425802 1.398940 0.000000 25 C 2.413844 2.788740 2.407918 1.386167 0.000000 26 C 8.008359 9.045999 9.003633 7.910684 6.707541 27 C 8.683861 9.587475 9.346283 8.141020 7.064531 28 C 10.067080 10.971003 10.707393 9.482186 8.429857 29 C 10.820947 11.824536 11.687998 10.518426 9.384681 30 C 10.294388 11.398306 11.424201 10.348708 9.125653 31 C 8.937406 10.065564 10.151238 9.126106 7.870860 32 H 7.926475 8.358659 8.084824 7.338537 6.851810 33 H 9.043194 9.999682 10.059207 9.171809 8.125578 34 H 5.098523 5.984135 5.823917 4.714573 3.533868 35 H 6.793260 8.061608 8.386629 7.535249 6.162742 36 H 2.942364 4.261480 5.271850 5.280217 4.280289 37 H 1.084488 2.133647 3.385884 3.872656 3.401379 38 H 2.147267 1.083897 2.156815 3.407380 3.872608 39 H 3.872394 3.407508 2.156286 1.083987 2.147818 40 H 3.395021 3.872295 3.391186 2.142870 1.083571 41 H 8.245483 9.034195 8.661022 7.403044 6.428334 42 H 11.899072 12.891583 12.727188 11.538057 10.426134 43 H 11.020412 12.176490 12.285913 11.256928 10.001186 44 H 6.998447 8.151113 8.472260 7.719777 6.495281 45 H 5.339929 6.428689 6.725899 6.025134 4.851212 46 H 6.463399 7.450181 7.320459 6.160186 4.928895 47 H 6.816511 7.973358 8.115740 7.142503 5.826560 48 H 7.844921 8.947011 8.939290 7.825626 6.543482 26 27 28 29 30 26 C 0.000000 27 C 1.393663 0.000000 28 C 2.405877 1.385410 0.000000 29 C 2.824754 2.428693 1.385054 0.000000 30 C 2.442840 2.786047 2.381185 1.390392 0.000000 31 C 1.394816 2.379019 2.720873 2.393845 1.384228 32 H 5.571928 5.508151 6.292181 7.062000 7.112903 33 H 3.039439 3.519064 3.894060 3.885971 3.446224 34 H 3.197162 3.608519 4.993062 5.876729 5.635449 35 H 2.757135 4.038881 4.997504 5.053969 4.097902 36 H 7.296653 8.317848 9.606333 10.030244 9.206813 37 H 8.305327 9.121378 10.489966 11.129249 10.478405 38 H 10.017174 10.603374 11.987684 12.810987 12.339042 39 H 8.138958 8.185133 9.473627 10.602847 10.574591 40 H 5.903130 6.145461 7.489244 8.493172 8.325199 41 H 2.145682 1.081631 2.146286 3.402937 3.867573 42 H 3.907723 3.404379 2.147169 1.083163 2.162533 43 H 3.409885 3.868969 3.377841 2.162523 1.083423 44 H 2.748606 3.987486 4.922269 4.980831 4.053176 45 H 3.461181 4.469661 5.690330 6.120455 5.429138 46 H 3.332305 3.678776 4.772506 5.478594 5.250866 47 H 4.011291 4.743884 5.668820 5.992926 5.429161 48 H 2.669428 3.205975 3.958334 4.274040 3.879809 31 32 33 34 35 31 C 0.000000 32 H 6.416004 0.000000 33 H 2.987591 4.161769 0.000000 34 H 4.435539 4.999074 4.917508 0.000000 35 H 2.822267 7.126009 4.727853 3.497597 0.000000 36 H 7.843303 8.811956 8.542808 5.245379 5.211426 37 H 9.099559 8.383374 9.217134 5.628641 6.805489 38 H 10.991821 9.103751 10.832814 7.004686 8.928707 39 H 9.428101 7.388288 9.449451 5.000193 8.073221 40 H 7.128177 6.501892 7.550525 2.759057 5.623695 41 H 3.366859 5.163957 4.095578 3.167658 4.521585 42 H 3.386798 7.822803 4.648106 6.929940 6.061518 43 H 2.135390 7.906513 3.970749 6.557130 4.570442 44 H 2.817149 5.159654 2.705632 3.630520 2.567535 45 H 4.112107 4.598794 3.800774 2.535817 3.068489 46 H 4.260307 7.381345 6.168670 2.655915 3.061224 47 H 4.435443 8.581564 6.759703 3.899499 2.514270 48 H 3.079986 7.835925 5.637739 3.749918 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336727 0.000000 38 H 4.727137 2.458320 0.000000 39 H 6.290702 4.956595 4.301986 0.000000 40 H 4.746247 4.297259 4.956171 2.472961 0.000000 41 H 8.222500 8.794590 10.072393 7.344619 5.464563 42 H 11.094232 12.212344 13.882485 11.581861 9.514987 43 H 9.715164 11.120558 13.085356 11.535353 9.242435 44 H 5.988210 7.000850 8.947530 8.244657 6.076814 45 H 4.832403 5.443937 7.240868 6.600469 4.560111 46 H 5.819335 6.901121 8.477535 6.381287 4.040860 47 H 5.394065 7.007696 8.907830 7.553318 5.155124 48 H 6.714887 8.126430 9.937830 8.086991 5.700741 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950575 2.519437 0.000000 44 H 4.469911 5.977608 4.533252 0.000000 45 H 4.538880 7.175532 6.084894 1.772505 0.000000 46 H 3.518028 6.438960 6.085608 4.762011 4.407678 47 H 4.912373 6.912957 6.010091 4.911771 4.850896 48 H 3.563320 5.175739 4.578626 4.426106 4.754466 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774207 1.771493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321935 0.0729792 0.0655223 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5400987998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4976451831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000126 0.000011 -0.000030 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 -0.000000932 0.000002654 -0.000001127 2 9 -0.000000908 0.000001295 0.000001871 3 9 -0.000001876 0.000000896 0.000000099 4 8 -0.000000246 -0.000001465 0.000001850 5 7 0.000001333 -0.000002909 0.000002956 6 7 0.000002109 0.000000765 -0.000001587 7 7 0.000002266 -0.000003283 0.000002738 8 7 -0.000003410 0.000001058 0.000000336 9 7 0.000001995 -0.000003940 0.000000266 10 6 0.000000597 -0.000000846 -0.000000815 11 6 0.000002890 0.000001018 0.000000533 12 6 0.000004683 0.000002918 0.000001596 13 6 -0.000000088 -0.000000623 -0.000000047 14 6 -0.000003271 0.000001557 -0.000000242 15 6 -0.000001515 0.000002430 0.000001690 16 6 0.000001863 0.000000615 -0.000003052 17 6 -0.000000218 0.000001658 0.000000552 18 6 0.000003844 -0.000002731 0.000000305 19 6 -0.000003365 -0.000000668 -0.000004739 20 6 -0.000001096 0.000000720 0.000000829 21 6 0.000000249 -0.000002573 0.000000852 22 6 -0.000003133 0.000000805 -0.000001472 23 6 0.000004166 -0.000004008 -0.000001917 24 6 -0.000000357 -0.000002258 0.000000533 25 6 0.000000928 0.000000345 -0.000000603 26 6 0.000001677 0.000001023 -0.000003453 27 6 -0.000003307 0.000000814 0.000000665 28 6 0.000001383 -0.000001000 0.000001022 29 6 -0.000001399 0.000000491 -0.000000215 30 6 -0.000000400 0.000001843 0.000002183 31 6 0.000001759 -0.000000609 -0.000000337 32 1 0.000001133 -0.000001841 -0.000000659 33 1 -0.000000105 0.000000961 -0.000001181 34 1 -0.000000571 0.000001366 -0.000001945 35 1 0.000000131 0.000001074 0.000000870 36 1 -0.000000003 0.000000322 0.000001268 37 1 0.000001840 -0.000000389 -0.000000144 38 1 0.000000437 -0.000001330 -0.000000969 39 1 -0.000001634 -0.000001444 -0.000001017 40 1 -0.000001430 -0.000001446 -0.000000666 41 1 -0.000000766 -0.000000086 -0.000000353 42 1 -0.000000400 0.000001152 -0.000000078 43 1 -0.000000140 0.000002310 0.000001585 44 1 -0.000002154 0.000000031 -0.000000093 45 1 0.000001297 0.000000141 0.000001403 46 1 -0.000001392 -0.000000003 -0.000000762 47 1 -0.000001247 0.000001702 0.000000080 48 1 -0.000001221 0.000001484 0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004739 RMS 0.000001721 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 0.000003166 RMS 0.000000856 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 150 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= -1.92D-09 DEPred=-2.48D-09 R= 7.74D-01 Trust test= 7.74D-01 RLast= 6.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00060 0.00173 0.00225 0.00307 0.00442 Eigenvalues --- 0.00688 0.00754 0.00846 0.00904 0.01322 Eigenvalues --- 0.01526 0.01616 0.01711 0.01791 0.01815 Eigenvalues --- 0.01930 0.01968 0.02036 0.02062 0.02095 Eigenvalues --- 0.02152 0.02200 0.02233 0.02266 0.02323 Eigenvalues --- 0.02324 0.02353 0.02495 0.02615 0.02713 Eigenvalues --- 0.02846 0.03289 0.03459 0.03658 0.04200 Eigenvalues --- 0.04445 0.04697 0.04780 0.04972 0.05300 Eigenvalues --- 0.05425 0.05525 0.05778 0.06223 0.06454 Eigenvalues --- 0.06591 0.07713 0.07851 0.08031 0.08445 Eigenvalues --- 0.11232 0.11958 0.12512 0.12825 0.13462 Eigenvalues --- 0.13897 0.14015 0.14230 0.14796 0.14825 Eigenvalues --- 0.15180 0.15601 0.15699 0.15893 0.16056 Eigenvalues --- 0.16233 0.17301 0.18176 0.18409 0.18808 Eigenvalues --- 0.19780 0.19947 0.20382 0.20997 0.21575 Eigenvalues --- 0.21621 0.22087 0.22320 0.22857 0.23237 Eigenvalues --- 0.23849 0.24409 0.24708 0.25015 0.26170 Eigenvalues --- 0.26679 0.27638 0.28460 0.28823 0.29520 Eigenvalues --- 0.30292 0.31086 0.32583 0.32696 0.33322 Eigenvalues --- 0.33660 0.33958 0.34282 0.34348 0.34700 Eigenvalues --- 0.34897 0.35099 0.35491 0.35585 0.35658 Eigenvalues --- 0.35707 0.35794 0.36108 0.36120 0.36538 Eigenvalues --- 0.36868 0.37361 0.37629 0.37802 0.38469 Eigenvalues --- 0.39316 0.40782 0.41587 0.42215 0.42746 Eigenvalues --- 0.44376 0.44766 0.45624 0.46303 0.46558 Eigenvalues --- 0.47693 0.47977 0.48481 0.49268 0.49551 Eigenvalues --- 0.50071 0.51155 0.52220 0.53241 0.57468 Eigenvalues --- 0.59075 0.64062 1.27123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-3.67177544D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05256 0.01689 0.67325 0.01049 0.24680 Iteration 1 RMS(Cart)= 0.00004644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24727 0.00000 0.00001 0.00000 0.00001 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19146 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.93586 0.00000 0.00001 0.00000 0.00001 2.93587 R19 2.06079 0.00000 0.00001 0.00000 0.00001 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90166 0.00000 -0.00001 0.00000 0.00000 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64467 0.00000 0.00001 0.00000 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 -0.00001 0.00000 -0.00001 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61737 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00001 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00001 0.00000 0.00001 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00001 0.00000 0.00001 1.95463 A16 1.90234 0.00000 0.00002 0.00000 0.00002 1.90236 A17 1.85874 0.00000 -0.00001 0.00000 -0.00001 1.85873 A18 1.93051 0.00000 -0.00002 0.00000 -0.00001 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91554 0.00000 -0.00001 0.00000 -0.00001 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00001 1.90776 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88489 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92198 0.00000 0.00001 0.00000 0.00001 1.92198 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89122 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00001 0.00000 0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99294 0.00000 -0.00001 0.00000 -0.00001 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00001 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 -0.00001 2.07672 A54 2.08831 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09192 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 -0.00001 0.00000 -0.00001 2.09766 A60 2.08857 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13994 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11876 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14259 0.00000 -0.00001 0.00000 -0.00001 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12810 0.00000 0.00001 0.00001 0.00001 3.12812 D3 0.00819 0.00000 0.00000 0.00000 0.00000 0.00818 D4 -3.11231 0.00000 0.00000 0.00000 0.00000 -3.11231 D5 1.24832 0.00000 -0.00001 0.00000 -0.00001 1.24831 D6 -0.86632 0.00000 -0.00001 0.00000 -0.00001 -0.86633 D7 -2.96653 0.00000 -0.00001 0.00000 0.00000 -2.96653 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08552 0.00000 0.00001 0.00000 0.00001 3.08553 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14111 0.00000 0.00000 0.00000 -0.00001 3.14110 D12 -3.08008 0.00000 -0.00001 0.00000 -0.00001 -3.08009 D13 0.06786 0.00000 -0.00001 0.00000 -0.00001 0.06785 D14 -1.59131 0.00000 -0.00001 0.00000 -0.00001 -1.59132 D15 2.55002 0.00000 -0.00001 0.00000 0.00000 2.55002 D16 0.50561 0.00000 -0.00001 0.00001 -0.00001 0.50560 D17 1.47519 0.00000 0.00000 0.00000 0.00000 1.47519 D18 -0.66666 0.00000 0.00000 0.00000 0.00000 -0.66666 D19 -2.71107 0.00000 0.00000 0.00001 0.00000 -2.71107 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13580 D24 0.00477 0.00000 0.00000 0.00000 0.00000 0.00477 D25 3.13972 0.00000 0.00000 0.00000 0.00001 3.13972 D26 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D27 -3.13623 0.00000 -0.00001 0.00000 -0.00001 -3.13624 D28 0.01492 0.00000 0.00000 0.00000 -0.00001 0.01491 D29 -3.13697 0.00000 0.00002 0.00000 0.00001 -3.13696 D30 0.94369 0.00000 0.00000 0.00000 0.00000 0.94368 D31 3.06665 0.00000 0.00000 0.00000 -0.00001 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2.04198 0.00000 -0.00002 0.00000 -0.00003 2.04195 D51 -1.06653 0.00000 -0.00003 0.00000 -0.00003 -1.06656 D52 -2.13221 0.00000 -0.00003 0.00000 -0.00003 -2.13225 D53 1.04246 0.00000 -0.00003 -0.00001 -0.00004 1.04242 D54 1.00525 0.00000 0.00001 0.00001 0.00002 1.00526 D55 3.10224 0.00000 0.00001 0.00001 0.00002 3.10226 D56 -1.08953 0.00000 0.00001 0.00001 0.00002 -1.08951 D57 -1.13327 0.00000 0.00001 0.00001 0.00002 -1.13325 D58 0.96373 0.00000 0.00002 0.00000 0.00002 0.96375 D59 3.05514 0.00000 0.00001 0.00001 0.00002 3.05516 D60 3.08314 0.00000 0.00001 0.00001 0.00002 3.08316 D61 -1.10306 0.00000 0.00002 0.00001 0.00002 -1.10303 D62 0.98836 0.00000 0.00001 0.00001 0.00002 0.98838 D63 2.36828 0.00000 0.00001 -0.00002 -0.00001 2.36827 D64 -0.78809 0.00000 0.00002 -0.00001 0.00000 -0.78809 D65 -1.76651 0.00000 0.00000 -0.00002 -0.00001 -1.76652 D66 1.36030 0.00000 0.00001 -0.00001 0.00000 1.36030 D67 0.30829 0.00000 0.00000 -0.00002 -0.00001 0.30828 D68 -2.84808 0.00000 0.00001 -0.00001 0.00000 -2.84808 D69 -0.01462 0.00000 0.00000 0.00000 0.00001 -0.01461 D70 3.13815 0.00000 -0.00002 0.00000 -0.00002 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02663 0.00000 -0.00002 0.00000 -0.00002 -0.02666 D73 2.83214 0.00000 0.00006 0.00001 0.00007 2.83221 D74 -0.30766 0.00000 0.00006 0.00001 0.00007 -0.30759 D75 -0.32114 0.00000 0.00008 0.00001 0.00009 -0.32105 D76 2.82224 0.00000 0.00008 0.00001 0.00009 2.82234 D77 3.13160 0.00000 0.00001 0.00000 0.00001 3.13161 D78 -0.02913 0.00000 -0.00001 0.00000 -0.00001 -0.02914 D79 -0.01178 0.00000 0.00001 0.00000 0.00001 -0.01177 D80 3.11068 0.00000 -0.00001 0.00000 -0.00001 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00041 0.00000 -0.00002 0.00000 -0.00002 0.00039 D83 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D84 -3.13943 0.00000 -0.00002 0.00000 -0.00002 -3.13945 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13906 0.00000 -0.00001 0.00000 -0.00001 3.13905 D87 -3.11542 0.00000 0.00001 0.00000 0.00001 -3.11542 D88 0.01635 0.00000 0.00001 0.00000 0.00001 0.01636 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14085 0.00000 0.00001 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00456 0.00000 0.00001 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00004 D98 -3.13566 0.00000 0.00001 0.00000 0.00002 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00311 0.00000 0.00002 0.00000 0.00002 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02627 0.00000 -0.00001 0.00000 -0.00001 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13656 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 -0.00001 -0.00190 D109 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14072 0.00000 0.00002 0.00000 0.00002 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00103 0.00000 0.00001 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00057 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00001 0.00000 0.00000 3.13198 D122 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.830107D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992074 7.926272 6.673703 2 9 0 -2.014842 10.809341 2.836348 3 9 0 2.403567 9.481238 -0.007305 4 8 0 1.073332 8.394752 4.462056 5 7 0 1.118717 11.163844 5.087793 6 7 0 2.143230 10.900689 5.930131 7 7 0 2.713872 12.533247 4.472628 8 7 0 -0.509833 7.358273 6.485080 9 7 0 3.787377 4.284572 11.983369 10 6 0 3.070908 11.746382 5.522147 11 6 0 1.479613 12.132319 4.227395 12 6 0 -0.105602 10.394865 5.142199 13 6 0 -0.065291 9.168649 4.189081 14 6 0 -1.364265 8.316383 4.369068 15 6 0 -1.369595 7.100445 3.431416 16 6 0 -1.497262 7.857342 5.797629 17 6 0 -2.208341 7.236670 8.038641 18 6 0 -0.889744 7.008720 7.764428 19 6 0 2.997190 4.747569 11.271974 20 6 0 0.110851 6.432130 8.681623 21 6 0 -0.107468 6.402894 10.064235 22 6 0 0.833234 5.848448 10.917197 23 6 0 2.017868 5.319953 10.391895 24 6 0 2.251827 5.352192 9.013037 25 6 0 1.301840 5.905445 8.168707 26 6 0 0.057834 9.654016 2.747341 27 6 0 1.183271 9.331017 1.991465 28 6 0 1.306145 9.807521 0.696396 29 6 0 0.343036 10.607133 0.103586 30 6 0 -0.785392 10.935799 0.846431 31 6 0 -0.906453 10.458271 2.140028 32 1 0 4.037436 11.802005 6.002441 33 1 0 0.820401 12.509004 3.458591 34 1 0 0.916335 7.957465 5.317656 35 1 0 -2.220428 8.952043 4.132478 36 1 0 -2.756587 7.023115 8.943988 37 1 0 -1.010501 6.831417 10.484959 38 1 0 0.658962 5.831175 11.986853 39 1 0 3.171026 4.943547 8.609172 40 1 0 1.477131 5.927170 7.099629 41 1 0 1.959043 8.713505 2.423647 42 1 0 0.474327 10.962663 -0.911108 43 1 0 -1.570796 11.558073 0.434459 44 1 0 -0.944912 11.045776 4.894981 45 1 0 -0.214881 10.059255 6.173891 46 1 0 -0.487686 6.482558 3.612522 47 1 0 -2.263811 6.495537 3.598424 48 1 0 -1.361970 7.422307 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898200 0.000000 3 F 8.727356 5.419646 0.000000 4 O 4.651708 4.243817 4.788023 0.000000 5 N 5.467685 3.874774 5.517430 2.839274 0.000000 6 N 5.980920 5.183570 6.110299 3.095100 1.352187 7 N 7.656812 5.292447 5.429627 4.451811 2.190482 8 N 2.553375 5.242916 7.426032 2.770077 4.368862 9 N 9.349626 12.645409 13.141406 8.990538 10.099262 10 C 7.258035 5.827214 6.012575 4.043208 2.083042 11 C 6.608422 3.987042 5.080808 3.766901 1.344796 12 C 4.095262 3.022240 5.800693 2.419283 1.446806 13 C 4.035209 2.884876 4.878794 1.403529 2.488044 14 C 2.848384 2.997886 5.891188 2.440628 3.845751 15 C 3.718448 3.811346 5.632915 2.950481 5.044451 16 C 1.733990 4.213238 7.179887 2.946272 4.275532 17 C 1.718385 6.313896 9.541753 4.990240 5.932918 18 C 2.539956 6.324281 8.795401 4.084166 5.335104 19 C 8.192652 11.533661 12.246720 7.961040 9.107213 20 C 3.986521 7.605642 9.489524 4.752157 6.026651 21 C 4.705034 8.677396 10.826699 6.061864 6.995366 22 C 6.079274 9.900612 11.619288 6.943353 7.894104 23 C 6.761463 10.172631 11.207516 6.746075 7.943112 24 C 6.292605 9.280971 9.921624 5.599772 7.103997 25 C 4.975588 7.967599 8.991511 4.470809 6.097239 26 C 5.263398 2.374591 3.622209 2.357377 2.980397 27 C 6.428854 3.623147 2.346651 2.644333 3.598705 28 C 7.598815 4.075781 1.343872 4.028686 4.599904 29 C 7.840689 3.615033 2.350686 4.942086 5.074833 30 C 6.919812 2.342500 3.607503 4.794217 4.654760 31 C 5.595984 1.355226 4.064710 3.683676 3.645335 32 H 8.055179 6.902144 6.646242 4.771590 3.124540 33 H 6.772986 3.363725 4.866849 4.242403 2.133717 34 H 4.137089 4.783502 5.734889 0.973612 3.220972 35 H 2.847010 2.274154 6.228899 3.356792 4.117594 36 H 2.454657 7.224193 10.620509 6.052882 6.858123 37 H 4.432946 8.679507 11.347468 6.562145 7.241056 38 H 6.778574 10.754678 12.658058 7.960289 8.731881 39 H 7.115230 9.727603 9.768485 5.788757 7.436677 40 H 4.914429 7.362407 7.999887 3.634392 5.621272 41 H 6.572387 4.511609 2.587768 2.245261 3.715910 42 H 8.874963 4.501433 2.594888 5.985303 6.036765 43 H 7.357865 2.554769 4.505992 5.763640 5.389102 44 H 4.133525 2.332085 6.139422 3.359861 2.075977 45 H 3.537263 3.865448 6.737771 2.713013 2.044067 46 H 4.210357 4.653569 5.518567 2.610550 5.164436 47 H 3.469108 4.387670 6.610606 3.935657 5.954225 48 H 4.613179 3.478443 4.914703 3.343573 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460429 6.420482 0.000000 9 N 9.116903 11.207332 7.625276 0.000000 10 C 1.319937 1.359456 5.744950 9.896430 0.000000 11 C 2.203772 1.320711 5.643276 11.272447 2.087475 12 C 2.435968 3.601449 3.344790 9.964566 3.472921 13 C 3.302844 4.373175 2.957481 9.972372 4.272881 14 C 4.627967 5.867186 2.474982 10.038551 5.724093 15 C 5.746770 6.875620 3.182850 10.375905 6.758251 16 C 4.746863 6.430658 1.302565 8.885690 6.005723 17 C 6.066880 8.062156 2.305053 7.760438 7.385169 18 C 5.264124 7.371729 1.379583 6.862646 6.569629 19 C 8.193011 10.340607 6.483004 1.159675 9.058108 20 C 5.627547 7.855888 2.463288 5.387985 6.854597 21 C 6.510500 8.763974 3.726258 4.831168 7.699708 22 C 7.218868 9.473954 4.871043 3.508475 8.300565 23 C 7.146164 9.357016 5.080081 2.595374 8.131563 24 C 6.348379 8.508604 4.247551 3.510071 7.330953 25 C 5.538197 7.718976 2.868356 4.832885 6.652099 26 C 4.004150 4.280318 4.423050 11.315681 4.599582 27 C 4.347238 4.330495 5.191425 11.492873 4.675776 28 C 5.411812 4.865307 6.542588 12.808405 5.491944 29 C 6.105366 5.330976 7.211514 13.891274 6.172518 30 C 5.867031 5.286397 6.683486 13.754288 6.114770 31 C 4.884790 4.780512 5.352268 12.531479 5.377486 32 H 2.098956 2.151015 6.376312 9.609674 1.080718 33 H 3.231882 2.148043 6.120391 12.211309 3.147164 34 H 3.246993 4.988285 1.938006 8.134172 4.363472 35 H 5.105908 6.106394 3.316772 10.932315 6.143106 36 H 6.937371 8.959940 3.347606 7.717572 8.244874 37 H 6.873970 9.084599 4.065375 5.634828 8.089764 38 H 8.036598 10.276380 5.828174 3.489838 9.088431 39 H 6.612198 8.655838 4.887882 3.492756 7.471165 40 H 5.152407 7.216018 2.524629 5.646794 6.236329 41 H 4.136801 4.399831 4.942392 10.693294 4.476079 42 H 7.042132 6.038783 8.286362 14.894319 6.981634 43 H 6.665474 5.967927 7.441370 14.662577 6.889517 44 H 3.260247 3.972109 4.039232 10.879049 4.124439 45 H 2.515575 4.194344 2.734801 9.116747 3.750677 46 H 5.640294 6.899318 3.003158 9.652895 6.634614 47 H 6.653136 7.873721 3.486192 10.574145 7.728603 48 H 6.077392 6.861582 4.185585 11.333088 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761206 2.549911 1.563997 0.000000 15 C 5.837065 3.921435 2.559831 1.535489 0.000000 16 C 5.440851 2.967378 2.521408 1.506384 2.487600 17 C 7.217617 4.773373 4.810855 3.917143 4.684931 18 C 6.661511 4.353956 4.257713 3.669280 4.360466 19 C 10.318124 8.893448 8.893375 8.911163 9.277887 20 C 7.362460 5.317672 5.263316 4.931988 5.495729 21 C 8.331497 6.337371 6.493737 6.138070 6.787771 22 C 9.200994 7.409583 7.556363 7.334691 7.902966 23 C 9.203212 7.604154 7.591239 7.529400 7.943131 24 C 8.334795 6.780074 6.573046 6.590068 6.879359 25 C 7.371534 5.594241 5.324939 5.230487 5.568349 26 C 3.217763 2.512152 1.526222 2.538036 3.004369 27 C 3.596456 3.566524 2.532742 3.629383 3.683209 28 C 4.231162 4.701400 3.806289 4.779446 4.687022 29 C 4.541343 5.062998 4.350544 5.133882 5.128783 30 C 4.241795 4.382732 3.848983 4.427799 4.661907 31 C 3.585087 3.107798 2.563063 3.125043 3.627282 32 H 3.130871 4.459241 5.201462 6.632936 7.612543 33 H 1.080514 2.856852 3.532143 4.814541 5.835180 34 H 4.351478 2.648784 1.924640 2.495953 3.085103 35 H 4.879905 2.752047 2.166735 1.092270 2.154952 36 H 8.142212 5.731493 5.869884 4.953887 5.684908 37 H 8.570726 6.485529 6.781900 6.303522 7.067800 38 H 10.029311 8.262028 8.512845 8.264403 8.883783 39 H 8.587159 7.243829 6.918268 7.065647 7.216550 40 H 6.837661 5.128047 4.621422 4.608452 4.789176 41 H 3.895080 3.805293 2.724305 3.871272 3.833717 42 H 5.364970 6.107473 5.433378 6.185748 6.097072 43 H 4.901134 5.065832 4.698199 5.102192 5.375191 44 H 2.739447 1.090525 2.189894 2.811055 4.229423 45 H 3.310250 1.090397 2.180603 2.759723 4.196318 46 H 6.013996 4.218062 2.779555 2.168794 1.091947 47 H 6.795744 4.716551 3.511110 2.172223 1.092441 48 H 5.800297 4.242884 2.824220 2.173792 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226552 1.365962 0.000000 19 C 7.735583 6.614198 5.702976 0.000000 20 C 3.596481 2.537590 1.474752 4.228311 0.000000 21 C 4.717083 3.035108 2.503616 3.719897 1.400048 22 C 5.973009 4.411850 3.775558 2.453672 2.420808 23 C 6.316784 5.203119 4.267286 1.435700 2.792612 24 C 5.538077 4.939008 3.764648 2.454370 2.420719 25 C 4.155344 3.756388 2.486704 3.720908 1.399619 26 C 3.866603 6.243154 5.750361 10.265593 6.752707 27 C 4.883018 7.242767 6.558777 10.508385 7.369657 28 C 6.138800 8.536361 7.912792 11.845067 8.751333 29 C 6.585603 8.990809 8.553176 12.888441 9.542917 30 C 5.873501 8.211957 7.955596 12.700160 9.081658 31 C 4.526801 6.845967 6.597996 11.456133 7.748366 32 H 6.799647 7.999883 7.096286 8.866519 7.171585 33 H 5.699177 7.612335 7.191519 11.226185 8.044372 34 H 2.462895 4.205581 3.185707 7.077238 3.780439 35 H 2.119921 4.266235 4.328774 9.791504 5.699083 36 H 3.490188 1.079737 2.208319 6.610868 2.939439 37 H 4.822917 2.753819 2.728976 4.585128 2.160760 38 H 6.860113 5.077915 4.649084 2.674427 3.403839 39 H 6.179635 5.875501 4.633399 2.675657 3.403792 40 H 3.777272 4.022342 2.685852 4.594617 2.150444 41 H 4.905386 7.146768 6.288546 9.751886 6.912506 42 H 7.650969 10.058715 9.631161 13.907541 10.615004 43 H 6.516472 8.769526 8.653836 13.590482 9.854894 44 H 3.359461 5.097857 4.953241 9.791508 6.061273 45 H 2.575752 3.926597 3.505853 8.032550 4.421634 46 H 2.771997 4.808313 4.204381 8.591959 5.104564 47 H 2.697889 4.501986 4.416673 9.466620 5.610877 48 H 3.440272 5.717031 5.413292 10.251225 6.539394 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788734 2.407917 1.386166 0.000000 26 C 8.008374 9.046001 9.003612 7.910641 6.707499 27 C 8.683866 9.587466 9.346251 8.140966 7.064483 28 C 10.067085 10.970992 10.707358 9.482130 8.429807 29 C 10.820956 11.824532 11.687969 10.518374 9.384633 30 C 10.294402 11.398307 11.424179 10.348662 9.125608 31 C 8.937422 10.065568 10.151220 9.126063 7.870816 32 H 7.926462 8.358623 8.084736 7.338404 6.851687 33 H 9.043232 9.999698 10.059179 9.171739 8.125513 34 H 5.098517 5.984122 5.823894 4.714533 3.533821 35 H 6.793269 8.061610 8.386628 7.535240 6.162733 36 H 2.942356 4.261479 5.271870 5.280243 4.280313 37 H 1.084486 2.133639 3.385883 3.872654 3.401378 38 H 2.147263 1.083897 2.156818 3.407378 3.872602 39 H 3.872392 3.407506 2.156283 1.083985 2.147816 40 H 3.395019 3.872289 3.391183 2.142868 1.083571 41 H 8.245482 9.034179 8.660983 7.402986 6.428284 42 H 11.899081 12.891578 12.727158 11.538004 10.426086 43 H 11.020426 12.176492 12.285894 11.256882 10.001142 44 H 6.998490 8.151142 8.472260 7.719743 6.495243 45 H 5.339971 6.428716 6.725898 6.025100 4.851172 46 H 6.463398 7.450181 7.320475 6.160213 4.928923 47 H 6.816532 7.973383 8.115788 7.142566 5.826625 48 H 7.844925 8.947012 8.939298 7.825636 6.543493 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571962 5.508173 6.292220 7.062067 7.112975 33 H 3.039464 3.519053 3.894057 3.886007 3.446291 34 H 3.197160 3.608524 4.993066 5.876728 5.635442 35 H 2.757145 4.038901 4.997521 5.053973 4.097892 36 H 7.296646 8.317840 9.606325 10.030232 9.206798 37 H 8.305368 9.121408 10.489996 11.129286 10.478447 38 H 10.017187 10.603376 11.987685 12.810996 12.339058 39 H 8.138891 8.185054 9.473544 10.602769 10.574520 40 H 5.903067 6.145394 7.489176 8.493105 8.325134 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377844 2.162526 1.083423 44 H 2.748609 3.987476 4.922261 4.980832 4.053183 45 H 3.461190 4.469659 5.690329 6.120461 5.429147 46 H 3.332308 3.678810 4.772525 5.478581 5.250833 47 H 4.011280 4.743905 5.668826 5.992892 5.429099 48 H 2.669409 3.205993 3.958338 4.274007 3.879748 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987664 4.161770 0.000000 34 H 4.435528 4.999069 4.917502 0.000000 35 H 2.822252 7.126003 4.727868 3.497587 0.000000 36 H 7.843288 8.811880 8.542798 5.245346 5.211416 37 H 9.099603 8.383399 9.217215 5.628650 6.805512 38 H 10.991838 9.103740 10.832853 7.004679 8.928713 39 H 9.428034 7.388109 9.449342 5.000141 8.073203 40 H 7.128112 6.501744 7.550430 2.758988 5.623681 41 H 3.366856 5.163944 4.095537 3.167669 4.521613 42 H 3.386798 7.822876 4.648140 6.929941 6.061523 43 H 2.135388 7.906592 3.970827 6.557119 4.570422 44 H 2.817162 5.159665 2.705657 3.630504 2.567503 45 H 4.112120 4.598780 3.800781 2.535805 3.068470 46 H 4.260270 7.381393 6.168698 2.655958 3.061226 47 H 4.435380 8.581585 6.759711 3.899528 2.514262 48 H 3.079917 7.835944 5.637742 3.749930 2.474155 36 37 38 39 40 36 H 0.000000 37 H 2.336698 0.000000 38 H 4.727126 2.458308 0.000000 39 H 6.290731 4.956591 4.301985 0.000000 40 H 4.746274 4.297259 4.956165 2.472957 0.000000 41 H 8.222496 8.794612 10.072385 7.344535 5.464495 42 H 11.094222 12.212381 13.882494 11.581781 9.514920 43 H 9.715144 11.120601 13.085373 11.535283 9.242371 44 H 5.988191 7.000928 8.947577 8.244596 6.076750 45 H 4.832375 5.444011 7.240911 6.600411 4.560046 46 H 5.819334 6.901118 8.477530 6.381319 4.040900 47 H 5.394091 7.007707 8.907845 7.553391 5.155203 48 H 6.714894 8.126439 9.937829 8.087000 5.700756 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519443 0.000000 44 H 4.469892 5.977609 4.533258 0.000000 45 H 4.538867 7.175539 6.084903 1.772507 0.000000 46 H 3.518101 6.438947 6.085562 4.762008 4.407697 47 H 4.912431 6.912922 6.010009 4.911744 4.850899 48 H 3.563372 5.175707 4.578553 4.426076 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729797 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412411514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987875756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000008 -0.000008 0.000014 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3635 725. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000449 0.000001562 0.000000869 2 9 0.000000103 0.000001750 0.000001007 3 9 -0.000001061 0.000000035 -0.000000282 4 8 -0.000000295 -0.000000415 -0.000000155 5 7 0.000000506 -0.000000539 0.000000023 6 7 0.000001034 -0.000000943 0.000000072 7 7 0.000001771 -0.000001055 0.000000113 8 7 -0.000000361 0.000000543 -0.000000559 9 7 -0.000000600 -0.000002774 -0.000001958 10 6 0.000001890 -0.000001244 -0.000000267 11 6 0.000001303 -0.000000315 0.000000331 12 6 0.000001440 0.000001162 0.000000338 13 6 -0.000000390 0.000000426 0.000000419 14 6 -0.000001615 0.000000922 -0.000000048 15 6 -0.000001161 0.000001566 0.000000925 16 6 0.000000750 0.000000582 -0.000000045 17 6 -0.000000373 0.000000597 0.000000298 18 6 0.000000170 0.000000032 0.000000124 19 6 0.000000395 -0.000002421 -0.000001370 20 6 0.000000100 -0.000000407 -0.000000650 21 6 -0.000000080 -0.000000674 -0.000000074 22 6 0.000000646 -0.000001542 -0.000000216 23 6 0.000000012 -0.000001898 -0.000000841 24 6 -0.000000184 -0.000001926 -0.000000555 25 6 -0.000000775 -0.000000670 -0.000001316 26 6 0.000000236 0.000000710 0.000000438 27 6 -0.000000860 0.000000383 0.000000208 28 6 -0.000000441 0.000000637 -0.000000429 29 6 -0.000000603 0.000000766 0.000000467 30 6 -0.000000283 0.000001510 0.000000975 31 6 0.000000159 0.000001529 0.000000371 32 1 0.000001774 -0.000001784 -0.000000176 33 1 0.000001198 0.000000199 0.000000673 34 1 0.000000042 -0.000000482 -0.000000418 35 1 0.000000132 0.000000972 0.000000658 36 1 0.000000199 0.000000630 0.000000863 37 1 0.000000563 -0.000000221 -0.000000152 38 1 0.000000560 -0.000001392 -0.000000797 39 1 -0.000001006 -0.000001889 -0.000001324 40 1 -0.000001062 -0.000000762 -0.000000763 41 1 -0.000000626 -0.000000373 -0.000000377 42 1 -0.000000527 0.000001142 0.000000412 43 1 0.000000011 0.000001869 0.000001219 44 1 0.000000915 0.000000425 0.000000702 45 1 0.000000963 -0.000000068 0.000000585 46 1 -0.000001361 0.000000458 -0.000000346 47 1 -0.000001335 0.000001795 0.000000380 48 1 -0.000001422 0.000001592 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002774 RMS 0.000000940 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 0.000001013 RMS 0.000000206 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 151 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= -5.22D-10 DEPred=-4.83D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00251 0.00411 0.00457 0.00615 Eigenvalues --- 0.00675 0.00808 0.00953 0.01284 0.01421 Eigenvalues --- 0.01492 0.01708 0.01711 0.01900 0.01911 Eigenvalues --- 0.01939 0.02009 0.02060 0.02082 0.02159 Eigenvalues --- 0.02203 0.02243 0.02249 0.02288 0.02331 Eigenvalues --- 0.02455 0.02527 0.02605 0.02708 0.02859 Eigenvalues --- 0.02973 0.03305 0.03739 0.04319 0.04449 Eigenvalues --- 0.04641 0.04875 0.05047 0.05325 0.05457 Eigenvalues --- 0.05508 0.05776 0.06217 0.06509 0.06776 Eigenvalues --- 0.07529 0.07760 0.08037 0.08068 0.10326 Eigenvalues --- 0.11145 0.12028 0.12855 0.13573 0.13877 Eigenvalues --- 0.13906 0.14203 0.14620 0.14868 0.15232 Eigenvalues --- 0.15363 0.15727 0.15780 0.16002 0.16138 Eigenvalues --- 0.16391 0.17946 0.18360 0.19191 0.19642 Eigenvalues --- 0.20039 0.20314 0.20832 0.21229 0.21792 Eigenvalues --- 0.22053 0.22246 0.22723 0.23064 0.23508 Eigenvalues --- 0.24334 0.24671 0.24906 0.25856 0.26117 Eigenvalues --- 0.27257 0.28103 0.28372 0.29000 0.29447 Eigenvalues --- 0.30744 0.31229 0.32093 0.32839 0.33733 Eigenvalues --- 0.33876 0.34071 0.34473 0.34825 0.35078 Eigenvalues --- 0.35130 0.35276 0.35475 0.35543 0.35651 Eigenvalues --- 0.35694 0.35948 0.36008 0.36324 0.36460 Eigenvalues --- 0.36987 0.37260 0.38082 0.38745 0.38958 Eigenvalues --- 0.40651 0.41210 0.42252 0.43130 0.43215 Eigenvalues --- 0.44467 0.45232 0.45809 0.46472 0.46699 Eigenvalues --- 0.47791 0.48383 0.49019 0.50120 0.50652 Eigenvalues --- 0.51185 0.51773 0.53013 0.56019 0.57551 Eigenvalues --- 0.58970 0.62937 1.26836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-2.32083865D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17060 0.01661 0.00740 0.75820 0.04719 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.374553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992079 7.926263 6.673701 2 9 0 -2.014839 10.809351 2.836351 3 9 0 2.403566 9.481234 -0.007303 4 8 0 1.073328 8.394745 4.462052 5 7 0 1.118720 11.163842 5.087790 6 7 0 2.143234 10.900691 5.930127 7 7 0 2.713875 12.533242 4.472617 8 7 0 -0.509834 7.358275 6.485079 9 7 0 3.787379 4.284587 11.983378 10 6 0 3.070913 11.746382 5.522140 11 6 0 1.479616 12.132314 4.227387 12 6 0 -0.105598 10.394863 5.142202 13 6 0 -0.065292 9.168648 4.189082 14 6 0 -1.364269 8.316385 4.369069 15 6 0 -1.369599 7.100448 3.431418 16 6 0 -1.497264 7.857342 5.797628 17 6 0 -2.208346 7.236654 8.038636 18 6 0 -0.889746 7.008714 7.764425 19 6 0 2.997194 4.747582 11.271978 20 6 0 0.110850 6.432127 8.681621 21 6 0 -0.107471 6.402889 10.064234 22 6 0 0.833233 5.848449 10.917198 23 6 0 2.017870 5.319959 10.391897 24 6 0 2.251830 5.352197 9.013040 25 6 0 1.301841 5.905447 8.168707 26 6 0 0.057834 9.654020 2.747344 27 6 0 1.183269 9.331018 1.991467 28 6 0 1.306145 9.807523 0.696398 29 6 0 0.343039 10.607137 0.103590 30 6 0 -0.785388 10.935809 0.846436 31 6 0 -0.906450 10.458279 2.140032 32 1 0 4.037440 11.802010 6.002436 33 1 0 0.820402 12.508997 3.458584 34 1 0 0.916333 7.957452 5.317649 35 1 0 -2.220432 8.952043 4.132476 36 1 0 -2.756592 7.023092 8.943982 37 1 0 -1.010507 6.831409 10.484955 38 1 0 0.658960 5.831178 11.986853 39 1 0 3.171030 4.943554 8.609176 40 1 0 1.477132 5.927172 7.099629 41 1 0 1.959038 8.713499 2.423647 42 1 0 0.474330 10.962666 -0.911105 43 1 0 -1.570790 11.558085 0.434465 44 1 0 -0.944912 11.045771 4.894987 45 1 0 -0.214871 10.059251 6.173894 46 1 0 -0.487687 6.482561 3.612512 47 1 0 -2.263812 6.495538 3.598433 48 1 0 -1.361987 7.422314 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898208 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651709 4.243819 4.788019 0.000000 5 N 5.467696 3.874768 5.517425 2.839280 0.000000 6 N 5.980933 5.183566 6.110295 3.095111 1.352187 7 N 7.656823 5.292438 5.429616 4.451816 2.190483 8 N 2.553376 5.242918 7.426027 2.770074 4.368861 9 N 9.349627 12.645409 13.141404 8.990540 10.099259 10 C 7.258049 5.827209 6.012569 4.043217 2.083044 11 C 6.608432 3.987032 5.080798 3.766903 1.344796 12 C 4.095271 3.022242 5.800691 2.419286 1.446805 13 C 4.035211 2.884878 4.878792 1.403529 2.488044 14 C 2.848383 2.997890 5.891187 2.440628 3.845752 15 C 3.718441 3.811352 5.632914 2.950475 5.044450 16 C 1.733991 4.213241 7.179883 2.946270 4.275533 17 C 1.718385 6.313904 9.541751 4.990242 5.932931 18 C 2.539956 6.324285 8.795397 4.084166 5.335110 19 C 8.192653 11.533661 12.246716 7.961040 9.107209 20 C 3.986521 7.605644 9.489520 4.752157 6.026653 21 C 4.705034 8.677398 10.826697 6.061866 6.995370 22 C 6.079275 9.900613 11.619285 6.943355 7.894105 23 C 6.761464 10.172632 11.207513 6.746076 7.943110 24 C 6.292607 9.280974 9.921621 5.599773 7.103995 25 C 4.975590 7.967601 8.991507 4.470807 6.097237 26 C 5.263401 2.374592 3.622208 2.357376 2.980391 27 C 6.428855 3.623147 2.346651 2.644330 3.598698 28 C 7.598816 4.075782 1.343872 4.028684 4.599897 29 C 7.840692 3.615033 2.350686 4.942084 5.074826 30 C 6.919817 2.342500 3.607504 4.794216 4.654751 31 C 5.595990 1.355226 4.064710 3.683676 3.645327 32 H 8.055194 6.902140 6.646240 4.771603 3.124542 33 H 6.772993 3.363712 4.866840 4.242404 2.133716 34 H 4.137092 4.783507 5.734884 0.973612 3.220984 35 H 2.847013 2.274160 6.228898 3.356793 4.117599 36 H 2.454658 7.224203 10.620508 6.052885 6.858139 37 H 4.432944 8.679507 11.347464 6.562145 7.241062 38 H 6.778573 10.754678 12.658054 7.960290 8.731882 39 H 7.115232 9.727606 9.768482 5.788757 7.436674 40 H 4.914430 7.362409 7.999883 3.634390 5.621270 41 H 6.572386 4.511610 2.587767 2.245258 3.715909 42 H 8.874965 4.501433 2.594889 5.985301 6.036758 43 H 7.357870 2.554768 4.505993 5.763639 5.389093 44 H 4.133528 2.332084 6.139423 3.359861 2.075979 45 H 3.537277 3.865453 6.737767 2.713013 2.044067 46 H 4.210359 4.653572 5.518555 2.610543 5.164434 47 H 3.469094 4.387681 6.610608 3.935648 5.954223 48 H 4.613167 3.478442 4.914711 3.343573 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460432 6.420483 0.000000 9 N 9.116901 11.207330 7.625279 0.000000 10 C 1.319937 1.359457 5.744953 9.896429 0.000000 11 C 2.203771 1.320711 5.643274 11.272443 2.087476 12 C 2.435967 3.601450 3.344786 9.964559 3.472921 13 C 3.302847 4.373175 2.957477 9.972370 4.272884 14 C 4.627971 5.867186 2.474982 10.038554 5.724098 15 C 5.746772 6.875617 3.182847 10.375910 6.758252 16 C 4.746867 6.430660 1.302565 8.885692 6.005727 17 C 6.066896 8.062171 2.305054 7.760438 7.385186 18 C 5.264134 7.371737 1.379584 6.862648 6.569639 19 C 8.193008 10.340604 6.483006 1.159674 9.058106 20 C 5.627554 7.855893 2.463289 5.387986 6.854604 21 C 6.510509 8.763983 3.726259 4.831167 7.699717 22 C 7.218873 9.473959 4.871044 3.508473 8.300570 23 C 7.146165 9.357017 5.080084 2.595374 8.131565 24 C 6.348380 8.508604 4.247554 3.510073 7.330953 25 C 5.538199 7.718976 2.868358 4.832887 6.652101 26 C 4.004146 4.280309 4.423048 11.315680 4.599578 27 C 4.347235 4.330485 5.191422 11.492873 4.675771 28 C 5.411807 4.865294 6.542585 12.808405 5.491936 29 C 6.105360 5.330962 7.211512 13.891274 6.172509 30 C 5.867024 5.286381 6.683485 13.754287 6.114760 31 C 4.884784 4.780500 5.352267 12.531479 5.377479 32 H 2.098957 2.151016 6.376318 9.609674 1.080719 33 H 3.231881 2.148044 6.120387 12.211305 3.147165 34 H 3.247010 4.988296 1.938003 8.134174 4.363488 35 H 5.105914 6.106396 3.316773 10.932319 6.143113 36 H 6.937391 8.959959 3.347607 7.717570 8.244894 37 H 6.873979 9.084609 4.065374 5.634827 8.089776 38 H 8.036601 10.276385 5.828175 3.489836 9.088436 39 H 6.612196 8.655834 4.887885 3.492759 7.471163 40 H 5.152409 7.216017 2.524630 5.646798 6.236330 41 H 4.136803 4.399830 4.942388 10.693295 4.476082 42 H 7.042126 6.038770 8.286359 14.894318 6.981626 43 H 6.665466 5.967911 7.441369 14.662576 6.889507 44 H 3.260246 3.972114 4.039223 10.879038 4.124442 45 H 2.515572 4.194345 2.734796 9.116734 3.750676 46 H 5.640297 6.899314 3.003166 9.652910 6.634616 47 H 6.653136 7.873719 3.486184 10.574144 7.728603 48 H 6.077397 6.861580 4.185584 11.333098 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342383 1.553597 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837060 3.921434 2.559829 1.535487 0.000000 16 C 5.440850 2.967377 2.521405 1.506383 2.487597 17 C 7.217629 4.773380 4.810857 3.917143 4.684924 18 C 6.661516 4.353957 4.257712 3.669280 4.360461 19 C 10.318119 8.893440 8.893372 8.911166 9.277890 20 C 7.362462 5.317670 5.263314 4.931988 5.495727 21 C 8.331502 6.337370 6.493736 6.138070 6.787768 22 C 9.200996 7.409579 7.556362 7.334692 7.902965 23 C 9.203211 7.604149 7.591238 7.529402 7.943133 24 C 8.334793 6.780069 6.573045 6.590072 6.879362 25 C 7.371532 5.594236 5.324936 5.230489 5.568351 26 C 3.217753 2.512150 1.526222 2.538038 3.004372 27 C 3.596446 3.566521 2.532742 3.629383 3.683210 28 C 4.231150 4.701399 3.806290 4.779447 4.687024 29 C 4.541330 5.062998 4.350544 5.133883 5.128785 30 C 4.241780 4.382732 3.848984 4.427802 4.661913 31 C 3.585074 3.107797 2.563065 3.125046 3.627288 32 H 3.130872 4.459241 5.201467 6.632943 7.612548 33 H 1.080514 2.856853 3.532140 4.814537 5.835173 34 H 4.351486 2.648792 1.924642 2.495953 3.085094 35 H 4.879907 2.752053 2.166738 1.092269 2.154948 36 H 8.142228 5.731504 5.869887 4.953887 5.684900 37 H 8.570733 6.485528 6.781897 6.303520 7.067794 38 H 10.029312 8.262023 8.512842 8.264402 8.883781 39 H 8.587154 7.243822 6.918267 7.065651 7.216556 40 H 6.837658 5.128042 4.621420 4.608455 4.789178 41 H 3.895077 3.805292 2.724304 3.871271 3.833714 42 H 5.364958 6.107474 5.433378 6.185748 6.097074 43 H 4.901120 5.065832 4.698200 5.102193 5.375196 44 H 2.739452 1.090525 2.189892 2.811050 4.229417 45 H 3.310252 1.090397 2.180602 2.759727 4.196318 46 H 6.013989 4.218062 2.779552 2.168797 1.091947 47 H 6.795740 4.716550 3.511107 2.172220 1.092441 48 H 5.800293 4.242883 2.824220 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735585 6.614199 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717084 3.035109 2.503617 3.719897 1.400049 22 C 5.973011 4.411851 3.775559 2.453673 2.420810 23 C 6.316787 5.203121 4.267287 1.435700 2.792614 24 C 5.538079 4.939009 3.764650 2.454370 2.420719 25 C 4.155346 3.756387 2.486704 3.720909 1.399619 26 C 3.866602 6.243156 5.750360 10.265591 6.752706 27 C 4.883015 7.242766 6.558775 10.508382 7.369654 28 C 6.138799 8.536362 7.912791 11.845064 8.751331 29 C 6.585602 8.990811 8.553175 12.888438 9.542916 30 C 5.873502 8.211961 7.955597 12.700158 9.081658 31 C 4.526803 6.845972 6.597997 11.456131 7.748366 32 H 6.799654 7.999901 7.096298 8.866518 7.171595 33 H 5.699174 7.612344 7.191521 11.226180 8.044372 34 H 2.462894 4.205584 3.185708 7.077237 3.780439 35 H 2.119923 4.266238 4.328776 9.791507 5.699085 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822915 2.753819 2.728975 4.585129 2.160760 38 H 6.860113 5.077915 4.649084 2.674428 3.403840 39 H 6.179638 5.875500 4.633399 2.675657 3.403791 40 H 3.777273 4.022340 2.685851 4.594619 2.150442 41 H 4.905382 7.146766 6.288543 9.751884 6.912503 42 H 7.650968 10.058717 9.631160 13.907539 10.615003 43 H 6.516473 8.769530 8.653838 13.590480 9.854894 44 H 3.359454 5.097860 4.953236 9.791497 6.061266 45 H 2.575754 3.926609 3.505855 8.032537 4.421630 46 H 2.772003 4.808315 4.204386 8.591971 5.104572 47 H 2.697882 4.501970 4.416661 9.466617 5.610868 48 H 3.440266 5.717021 5.413287 10.251233 6.539393 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386168 0.000000 26 C 8.008373 9.046000 9.003611 7.910640 6.707498 27 C 8.683864 9.587464 9.346250 8.140965 7.064481 28 C 10.067084 10.970991 10.707357 9.482129 8.429805 29 C 10.820956 11.824530 11.687968 10.518373 9.384632 30 C 10.294402 11.398307 11.424179 10.348663 9.125608 31 C 8.937422 10.065568 10.151220 9.126064 7.870816 32 H 7.926474 8.358631 8.084740 7.338407 6.851692 33 H 9.043235 9.999699 10.059176 9.171736 8.125510 34 H 5.098519 5.984124 5.823895 4.714532 3.533818 35 H 6.793271 8.061613 8.386632 7.535245 6.162736 36 H 2.942356 4.261480 5.271870 5.280241 4.280311 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147262 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407506 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245480 9.034177 8.660981 7.402984 6.428280 42 H 11.899080 12.891577 12.727157 11.538003 10.426084 43 H 11.020426 12.176492 12.285893 11.256883 10.001141 44 H 6.998484 8.151134 8.472251 7.719735 6.495235 45 H 5.339968 6.428709 6.725888 6.025090 4.851163 46 H 6.463406 7.450191 7.320487 6.160225 4.928933 47 H 6.816522 7.973376 8.115784 7.142563 5.826620 48 H 7.844923 8.947014 8.939304 7.825645 6.543499 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571960 5.508172 6.292216 7.062061 7.112967 33 H 3.039452 3.519042 3.894044 3.885992 3.446273 34 H 3.197159 3.608521 4.993063 5.876727 5.635442 35 H 2.757147 4.038902 4.997522 5.053974 4.097895 36 H 7.296649 8.317841 9.606327 10.030235 9.206804 37 H 8.305366 9.121405 10.489994 11.129284 10.478446 38 H 10.017185 10.603373 11.987683 12.810993 12.339055 39 H 8.138890 8.185053 9.473544 10.602768 10.574520 40 H 5.903066 6.145392 7.489174 8.493104 8.325134 41 H 2.145678 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987475 4.922262 4.980833 4.053184 45 H 3.461188 4.469655 5.690326 6.120461 5.429148 46 H 3.332305 3.678803 4.772518 5.478574 5.250830 47 H 4.011284 4.743907 5.668831 5.992900 5.429110 48 H 2.669414 3.206002 3.958347 4.274013 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416060 0.000000 33 H 2.987648 4.161772 0.000000 34 H 4.435530 4.999087 4.917508 0.000000 35 H 2.822256 7.126010 4.727867 3.497590 0.000000 36 H 7.843294 8.811902 8.542811 5.245349 5.211420 37 H 9.099602 8.383413 9.217218 5.628653 6.805512 38 H 10.991836 9.103747 10.832853 7.004681 8.928714 39 H 9.428035 7.388110 9.449337 5.000138 8.073207 40 H 7.128113 6.501748 7.550425 2.758983 5.623684 41 H 3.366856 5.163951 4.095533 3.167663 4.521612 42 H 3.386797 7.822870 4.648127 6.929939 6.061523 43 H 2.135388 7.906582 3.970809 6.557120 4.570424 44 H 2.817162 5.159667 2.705663 3.630508 2.567503 45 H 4.112122 4.598778 3.800783 2.535811 3.068480 46 H 4.260269 7.381399 6.168688 2.655949 3.061226 47 H 4.435390 8.581588 6.759706 3.899515 2.514259 48 H 3.079922 7.835952 5.637733 3.749927 2.474142 36 37 38 39 40 36 H 0.000000 37 H 2.336698 0.000000 38 H 4.727126 2.458308 0.000000 39 H 6.290729 4.956591 4.301985 0.000000 40 H 4.746271 4.297257 4.956165 2.472959 0.000000 41 H 8.222494 8.794609 10.072382 7.344534 5.464491 42 H 11.094225 12.212379 13.882492 11.581780 9.514918 43 H 9.715151 11.120599 13.085370 11.535284 9.242371 44 H 5.988196 7.000921 8.947567 8.244588 6.076743 45 H 4.832390 5.444010 7.240903 6.600399 4.560036 46 H 5.819335 6.901123 8.477540 6.381332 4.040910 47 H 5.394074 7.007693 8.907837 7.553390 5.155199 48 H 6.714883 8.126432 9.937829 8.087011 5.700763 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977612 4.533259 0.000000 45 H 4.538864 7.175539 6.084905 1.772508 0.000000 46 H 3.518089 6.438938 6.085560 4.762004 4.407699 47 H 4.912427 6.912929 6.010021 4.911738 4.850897 48 H 3.563378 5.175712 4.578555 4.426068 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411760525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987224577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3053 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000017 0.000001343 0.000000773 2 9 0.000000444 0.000001584 0.000001051 3 9 -0.000000977 0.000000161 -0.000000414 4 8 -0.000000200 -0.000000101 -0.000000200 5 7 0.000001274 -0.000000294 0.000000099 6 7 0.000001491 -0.000001029 0.000000487 7 7 0.000001510 -0.000001256 0.000000465 8 7 -0.000000234 0.000000209 -0.000000150 9 7 -0.000000203 -0.000002808 -0.000001897 10 6 0.000001077 -0.000001170 -0.000000698 11 6 0.000001263 -0.000000073 0.000000440 12 6 0.000001153 0.000000323 0.000000172 13 6 -0.000000202 0.000000704 0.000000207 14 6 -0.000000118 0.000001134 0.000000464 15 6 -0.000001602 0.000001101 0.000000018 16 6 -0.000000537 0.000000553 0.000000646 17 6 -0.000000103 0.000000810 0.000000388 18 6 -0.000000029 0.000000053 0.000000235 19 6 -0.000000101 -0.000002571 -0.000001280 20 6 -0.000000128 -0.000000517 -0.000000006 21 6 0.000000367 -0.000000554 -0.000000405 22 6 0.000000274 -0.000001303 -0.000000856 23 6 -0.000000255 -0.000001636 -0.000001070 24 6 -0.000000733 -0.000001365 -0.000001198 25 6 -0.000000392 -0.000001282 -0.000000608 26 6 -0.000000529 0.000000751 0.000000026 27 6 -0.000000439 0.000000108 -0.000000274 28 6 -0.000000878 0.000000279 0.000000038 29 6 -0.000000562 0.000001176 0.000000353 30 6 0.000000055 0.000001227 0.000000667 31 6 0.000000007 0.000001230 0.000000974 32 1 0.000001538 -0.000001954 -0.000000444 33 1 0.000001451 0.000000178 0.000000607 34 1 -0.000000235 -0.000000221 -0.000000161 35 1 -0.000000105 0.000001482 0.000000862 36 1 0.000000365 0.000000790 0.000000555 37 1 0.000000599 -0.000000300 -0.000000012 38 1 0.000000557 -0.000001488 -0.000000596 39 1 -0.000000783 -0.000001967 -0.000001446 40 1 -0.000000745 -0.000000791 -0.000000894 41 1 -0.000000665 -0.000000098 -0.000000364 42 1 -0.000000573 0.000001180 0.000000518 43 1 0.000000020 0.000001881 0.000001126 44 1 0.000001039 0.000000705 0.000000867 45 1 0.000000944 0.000000127 0.000000582 46 1 -0.000001355 0.000000771 -0.000000071 47 1 -0.000001452 0.000001587 0.000000304 48 1 -0.000001278 0.000001329 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002808 RMS 0.000000908 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 0.000000107 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 152 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= 1.11D-10 DEPred=-3.37D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00021 0.00071 0.00178 0.00256 0.00444 Eigenvalues --- 0.00559 0.00641 0.00916 0.01083 0.01293 Eigenvalues --- 0.01490 0.01563 0.01660 0.01751 0.01867 Eigenvalues --- 0.01900 0.01959 0.02007 0.02049 0.02084 Eigenvalues --- 0.02145 0.02168 0.02232 0.02242 0.02309 Eigenvalues --- 0.02375 0.02407 0.02461 0.02569 0.02789 Eigenvalues --- 0.03027 0.03179 0.03554 0.03783 0.04402 Eigenvalues --- 0.04520 0.04815 0.04960 0.04998 0.05300 Eigenvalues --- 0.05384 0.05566 0.05676 0.06515 0.06980 Eigenvalues --- 0.07615 0.07689 0.08179 0.08431 0.10007 Eigenvalues --- 0.10870 0.12091 0.12485 0.13211 0.13726 Eigenvalues --- 0.13981 0.14293 0.14578 0.15007 0.15120 Eigenvalues --- 0.15294 0.15515 0.15743 0.15985 0.16016 Eigenvalues --- 0.16282 0.17214 0.17546 0.18381 0.18796 Eigenvalues --- 0.19042 0.19973 0.20843 0.21307 0.21502 Eigenvalues --- 0.21959 0.22123 0.22934 0.23012 0.23317 Eigenvalues --- 0.24063 0.24237 0.24603 0.25255 0.26077 Eigenvalues --- 0.27450 0.27975 0.28322 0.29230 0.29777 Eigenvalues --- 0.30707 0.30771 0.32081 0.32569 0.32682 Eigenvalues --- 0.33605 0.33979 0.34355 0.34502 0.34630 Eigenvalues --- 0.34903 0.35197 0.35353 0.35469 0.35520 Eigenvalues --- 0.35642 0.35743 0.36034 0.36265 0.36706 Eigenvalues --- 0.37074 0.37464 0.38052 0.38105 0.38793 Eigenvalues --- 0.39821 0.41131 0.41893 0.42224 0.43428 Eigenvalues --- 0.44702 0.45065 0.45702 0.45781 0.47207 Eigenvalues --- 0.47525 0.47666 0.48444 0.49285 0.50202 Eigenvalues --- 0.51318 0.51685 0.53614 0.54900 0.58542 Eigenvalues --- 0.59053 0.64725 1.26154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-6.07839393D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47832 0.22134 -0.00402 -0.00417 0.30853 Iteration 1 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.333860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992062 7.926323 6.673719 2 9 0 -2.014832 10.809360 2.836345 3 9 0 2.403557 9.481207 -0.007317 4 8 0 1.073342 8.394769 4.462058 5 7 0 1.118708 11.163864 5.087781 6 7 0 2.143218 10.900727 5.930131 7 7 0 2.713854 12.533281 4.472620 8 7 0 -0.509830 7.358272 6.485083 9 7 0 3.787366 4.284526 11.983362 10 6 0 3.070889 11.746431 5.522151 11 6 0 1.479602 12.132335 4.227377 12 6 0 -0.105604 10.394878 5.142188 13 6 0 -0.065287 9.168658 4.189080 14 6 0 -1.364257 8.316385 4.369072 15 6 0 -1.369569 7.100435 3.431439 16 6 0 -1.497252 7.857359 5.797637 17 6 0 -2.208333 7.236710 8.038655 18 6 0 -0.889741 7.008731 7.764435 19 6 0 2.997185 4.747529 11.271964 20 6 0 0.110849 6.432125 8.681627 21 6 0 -0.107471 6.402869 10.064239 22 6 0 0.833229 5.848410 10.917197 23 6 0 2.017863 5.319920 10.391892 24 6 0 2.251819 5.352171 9.013035 25 6 0 1.301833 5.905436 8.168708 26 6 0 0.057835 9.654018 2.747338 27 6 0 1.183266 9.331006 1.991458 28 6 0 1.306137 9.807500 0.696385 29 6 0 0.343030 10.607111 0.103573 30 6 0 -0.785391 10.935793 0.846423 31 6 0 -0.906448 10.458275 2.140024 32 1 0 4.037409 11.802075 6.002460 33 1 0 0.820393 12.509009 3.458568 34 1 0 0.916358 7.957479 5.317659 35 1 0 -2.220424 8.952031 4.132467 36 1 0 -2.756575 7.023170 8.944007 37 1 0 -1.010503 6.831390 10.484967 38 1 0 0.658956 5.831124 11.986852 39 1 0 3.171017 4.943527 8.609168 40 1 0 1.477119 5.927169 7.099630 41 1 0 1.959037 8.713490 2.423641 42 1 0 0.474320 10.962633 -0.911123 43 1 0 -1.570794 11.558071 0.434453 44 1 0 -0.944920 11.045777 4.894963 45 1 0 -0.214885 10.059280 6.173885 46 1 0 -0.487664 6.482547 3.612565 47 1 0 -2.263789 6.495533 3.598438 48 1 0 -1.361925 7.422290 2.387678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898196 0.000000 3 F 8.727349 5.419646 0.000000 4 O 4.651709 4.243820 4.788020 0.000000 5 N 5.467660 3.874753 5.517445 2.839274 0.000000 6 N 5.980895 5.183554 6.110327 3.095108 1.352189 7 N 7.656786 5.292425 5.429666 4.451816 2.190482 8 N 2.553378 5.242931 7.426031 2.770088 4.368881 9 N 9.349634 12.645429 13.141416 8.990553 10.099310 10 C 7.258010 5.827196 6.012619 4.043220 2.083043 11 C 6.608396 3.987016 5.080828 3.766898 1.344795 12 C 4.095239 3.022227 5.800698 2.419282 1.446804 13 C 4.035200 2.884878 4.878793 1.403530 2.488043 14 C 2.848385 2.997903 5.891181 2.440631 3.845750 15 C 3.718461 3.811381 5.632904 2.950473 5.044448 16 C 1.733994 4.213247 7.179881 2.946274 4.275526 17 C 1.718385 6.313897 9.541748 4.990244 5.932908 18 C 2.539959 6.324293 8.795401 4.084176 5.335118 19 C 8.192660 11.533681 12.246726 7.961053 9.107259 20 C 3.986525 7.605658 9.489529 4.752171 6.026680 21 C 4.705041 8.677422 10.826711 6.061883 6.995408 22 C 6.079283 9.900639 11.619301 6.943373 7.894153 23 C 6.761471 10.172652 11.207524 6.746091 7.943157 24 C 6.292610 9.280987 9.921628 5.599786 7.104036 25 C 4.975592 7.967611 8.991513 4.470821 6.097271 26 C 5.263390 2.374592 3.622209 2.357377 2.980396 27 C 6.428846 3.623147 2.346652 2.644331 3.598716 28 C 7.598806 4.075780 1.343873 4.028684 4.599914 29 C 7.840680 3.615032 2.350687 4.942084 5.074838 30 C 6.919804 2.342498 3.607504 4.794216 4.654754 31 C 5.595977 1.355226 4.064711 3.683676 3.645324 32 H 8.055154 6.902128 6.646300 4.771610 3.124542 33 H 6.772963 3.363699 4.866863 4.242399 2.133716 34 H 4.137102 4.783515 5.734883 0.973612 3.220977 35 H 2.847010 2.274175 6.228888 3.356794 4.117601 36 H 2.454659 7.224192 10.620504 6.052885 6.858108 37 H 4.432952 8.679536 11.347483 6.562164 7.241097 38 H 6.778583 10.754709 12.658074 7.960309 8.731934 39 H 7.115235 9.727615 9.768487 5.788768 7.436715 40 H 4.914428 7.362412 7.999885 3.634401 5.621296 41 H 6.572380 4.511610 2.587768 2.245257 3.715929 42 H 8.874954 4.501432 2.594888 5.985301 6.036769 43 H 7.357855 2.554764 4.505995 5.763638 5.389089 44 H 4.133492 2.332062 6.139424 3.359856 2.075978 45 H 3.537238 3.865437 6.737779 2.713020 2.044065 46 H 4.210363 4.653608 5.518575 2.610550 5.164439 47 H 3.469134 4.387696 6.610586 3.935656 5.954222 48 H 4.613192 3.478482 4.914672 3.343545 5.238652 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460451 6.420503 0.000000 9 N 9.116960 11.207392 7.625279 0.000000 10 C 1.319938 1.359457 5.744974 9.896495 0.000000 11 C 2.203773 1.320711 5.643292 11.272497 2.087476 12 C 2.435968 3.601449 3.344808 9.964601 3.472921 13 C 3.302850 4.373180 2.957490 9.972388 4.272891 14 C 4.627970 5.867189 2.474980 10.038552 5.724100 15 C 5.746769 6.875625 3.182824 10.375872 6.758256 16 C 4.746858 6.430655 1.302563 8.885692 6.005721 17 C 6.066868 8.062145 2.305054 7.760446 7.385158 18 C 5.264138 7.371743 1.379585 6.862650 6.569645 19 C 8.193064 10.340662 6.483006 1.159674 9.058169 20 C 5.627580 7.855920 2.463290 5.387988 6.854632 21 C 6.510544 8.764019 3.726265 4.831166 7.699752 22 C 7.218920 9.474008 4.871050 3.508471 8.300620 23 C 7.146217 9.357070 5.080085 2.595373 8.131622 24 C 6.348430 8.508653 4.247551 3.510074 7.331010 25 C 5.538239 7.719015 2.868353 4.832889 6.652146 26 C 4.004157 4.280325 4.423057 11.315697 4.599594 27 C 4.347261 4.330523 5.191427 11.492886 4.675809 28 C 5.411833 4.865336 6.542589 12.808419 5.491977 29 C 6.105380 5.330995 7.211517 13.891289 6.172540 30 C 5.867032 5.286396 6.683493 13.754304 6.114774 31 C 4.884786 4.780506 5.352276 12.531496 5.377484 32 H 2.098956 2.151016 6.376338 9.609748 1.080719 33 H 3.231882 2.148041 6.120407 12.211354 3.147162 34 H 3.247001 4.988290 1.938025 8.134179 4.363482 35 H 5.105916 6.106402 3.316775 10.932324 6.143117 36 H 6.937353 8.959923 3.347606 7.717578 8.244855 37 H 6.874009 9.084642 4.065384 5.634825 8.089804 38 H 8.036652 10.276439 5.828182 3.489832 9.088489 39 H 6.612249 8.655888 4.887879 3.492758 7.471225 40 H 5.152445 7.216052 2.524617 5.646801 6.236373 41 H 4.136834 4.399870 4.942391 10.693305 4.476126 42 H 7.042145 6.038802 8.286364 14.894333 6.981657 43 H 6.665467 5.967916 7.441376 14.662593 6.889511 44 H 3.260246 3.972111 4.039242 10.879083 4.124440 45 H 2.515571 4.194341 2.734827 9.116788 3.750673 46 H 5.640298 6.899332 3.003122 9.652845 6.634628 47 H 6.653138 7.873724 3.486174 10.574119 7.728609 48 H 6.077378 6.861573 4.185557 11.333045 6.940674 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342384 1.553595 0.000000 14 C 4.761206 2.549911 1.563997 0.000000 15 C 5.837064 3.921431 2.559828 1.535486 0.000000 16 C 5.440845 2.967372 2.521405 1.506384 2.487595 17 C 7.217606 4.773364 4.810852 3.917142 4.684925 18 C 6.661523 4.353968 4.257719 3.669280 4.360447 19 C 10.318170 8.893481 8.893389 8.911164 9.277852 20 C 7.362487 5.317696 5.263328 4.931988 5.495702 21 C 8.331539 6.337407 6.493756 6.138077 6.787748 22 C 9.201043 7.409622 7.556384 7.334698 7.902940 23 C 9.203258 7.604189 7.591256 7.529402 7.943099 24 C 8.334834 6.780102 6.573058 6.590065 6.879323 25 C 7.371564 5.594264 5.324948 5.230482 5.568314 26 C 3.217762 2.512149 1.526222 2.538036 3.004375 27 C 3.596470 3.566527 2.532742 3.629376 3.683200 28 C 4.231176 4.701403 3.806289 4.779440 4.687017 29 C 4.541351 5.062999 4.350544 5.133880 5.128788 30 C 4.241787 4.382727 3.848983 4.427803 4.661925 31 C 3.585074 3.107790 2.563063 3.125050 3.627303 32 H 3.130873 4.459241 5.201475 6.632946 7.612554 33 H 1.080513 2.856852 3.532142 4.814541 5.835182 34 H 4.351480 2.648794 1.924648 2.495963 3.085095 35 H 4.879911 2.752055 2.166736 1.092268 2.154948 36 H 8.142196 5.731482 5.869879 4.953886 5.684906 37 H 8.570768 6.485566 6.781921 6.303533 7.067784 38 H 10.029365 8.262072 8.512868 8.264411 8.883758 39 H 8.587196 7.243854 6.918278 7.065641 7.216512 40 H 6.837684 5.128062 4.621425 4.608440 4.789135 41 H 3.895102 3.805300 2.724305 3.871262 3.833696 42 H 5.364978 6.107474 5.433378 6.185746 6.097077 43 H 4.901119 5.065823 4.698198 5.102196 5.375215 44 H 2.739450 1.090523 2.189886 2.811047 4.229415 45 H 3.310247 1.090397 2.180605 2.759726 4.196316 46 H 6.014003 4.218062 2.779562 2.168797 1.091948 47 H 6.795740 4.716547 3.511106 2.172220 1.092440 48 H 5.800284 4.242870 2.824202 2.173783 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431666 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614207 5.702981 0.000000 20 C 3.596481 2.537593 1.474753 4.228315 0.000000 21 C 4.717089 3.035112 2.503620 3.719898 1.400049 22 C 5.973015 4.411857 3.775563 2.453672 2.420812 23 C 6.316787 5.203128 4.267290 1.435699 2.792616 24 C 5.538075 4.939014 3.764650 2.454369 2.420719 25 C 4.155340 3.756391 2.486703 3.720910 1.399618 26 C 3.866601 6.243150 5.750366 10.265606 6.752717 27 C 4.883012 7.242762 6.558779 10.508395 7.369664 28 C 6.138795 8.536356 7.912794 11.845076 8.751340 29 C 6.585600 8.990804 8.553179 12.888452 9.542925 30 C 5.873502 8.211953 7.955602 12.700174 9.081668 31 C 4.526803 6.845964 6.598002 11.456147 7.748377 32 H 6.799647 7.999871 7.096302 8.866587 7.171623 33 H 5.699173 7.612326 7.191531 11.226227 8.044397 34 H 2.462907 4.205593 3.185723 7.077244 3.780454 35 H 2.119924 4.266236 4.328779 9.791512 5.699089 36 H 3.490188 1.079737 2.208318 6.610876 2.939439 37 H 4.822924 2.753820 2.728979 4.585129 2.160759 38 H 6.860120 5.077921 4.649089 2.674426 3.403842 39 H 6.179632 5.875506 4.633399 2.675653 3.403792 40 H 3.777261 4.022340 2.685846 4.594619 2.150439 41 H 4.905379 7.146763 6.288547 9.751893 6.912511 42 H 7.650966 10.058710 9.631164 13.907552 10.615011 43 H 6.516473 8.769521 8.653841 13.590495 9.854903 44 H 3.359450 5.097843 4.953247 9.791541 6.061292 45 H 2.575749 3.926589 3.505871 8.032590 4.421665 46 H 2.771987 4.808298 4.204350 8.591906 5.104522 47 H 2.697893 4.501993 4.416663 9.466593 5.610859 48 H 3.440264 5.717025 5.413271 10.251182 6.539364 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788413 2.425796 1.398936 0.000000 25 C 2.413839 2.788734 2.407919 1.386168 0.000000 26 C 8.008392 9.046021 9.003628 7.910652 6.707507 27 C 8.683880 9.587482 9.346263 8.140974 7.064488 28 C 10.067099 10.971009 10.707370 9.482137 8.429812 29 C 10.820973 11.824550 11.687983 10.518382 9.384639 30 C 10.294422 11.398328 11.424195 10.348673 9.125615 31 C 8.937442 10.065590 10.151237 9.126074 7.870825 32 H 7.926506 8.358680 8.084801 7.338471 6.851741 33 H 9.043272 9.999745 10.059220 9.171773 8.125539 34 H 5.098535 5.984138 5.823905 4.714540 3.533830 35 H 6.793285 8.061626 8.386638 7.535243 6.162733 36 H 2.942354 4.261482 5.271877 5.280247 4.280315 37 H 1.084486 2.133640 3.385883 3.872650 3.401375 38 H 2.147264 1.083896 2.156816 3.407374 3.872601 39 H 3.872388 3.407501 2.156279 1.083985 2.147818 40 H 3.395015 3.872289 3.391186 2.142872 1.083570 41 H 8.245493 9.034192 8.660992 7.402992 6.428287 42 H 11.899097 12.891596 12.727171 11.538011 10.426090 43 H 11.020445 12.176513 12.285909 11.256892 10.001148 44 H 6.998524 8.151180 8.472293 7.719767 6.495261 45 H 5.340012 6.428762 6.725940 6.025136 4.851203 46 H 6.463358 7.450137 7.320425 6.160161 4.928873 47 H 6.816516 7.973364 8.115764 7.142538 5.826598 48 H 7.844900 8.946982 8.939259 7.825592 6.543451 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394813 2.379016 2.720870 2.393842 1.384226 32 H 5.571980 5.508216 6.292265 7.062098 7.112985 33 H 3.039460 3.519062 3.894066 3.886011 3.446281 34 H 3.197164 3.608521 4.993063 5.876729 5.635446 35 H 2.757142 4.038892 4.997511 5.053965 4.097892 36 H 7.296641 8.317836 9.606320 10.030227 9.206794 37 H 8.305389 9.121425 10.490013 11.129306 10.478470 38 H 10.017210 10.603394 11.987704 12.811018 12.339082 39 H 8.138899 8.185059 9.473549 10.602774 10.574527 40 H 5.903068 6.145394 7.489175 8.493104 8.325135 41 H 2.145679 1.081632 2.146287 3.402939 3.867575 42 H 3.907719 3.404378 2.147169 1.083163 2.162536 43 H 3.409880 3.868970 3.377845 2.162528 1.083423 44 H 2.748600 3.987475 4.922259 4.980829 4.053174 45 H 3.461190 4.469665 5.690334 6.120463 5.429144 46 H 3.332329 3.678819 4.772540 5.478604 5.250865 47 H 4.011277 4.743889 5.668810 5.992884 5.429103 48 H 2.669399 3.205961 3.958315 4.274002 3.879764 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987649 4.161770 0.000000 34 H 4.435535 4.999082 4.917505 0.000000 35 H 2.822257 7.126015 4.727875 3.497601 0.000000 36 H 7.843284 8.811858 8.542785 5.245357 5.211418 37 H 9.099626 8.383436 9.217257 5.628671 6.805533 38 H 10.991863 9.103799 10.832906 7.004697 8.928732 39 H 9.428043 7.388183 9.449372 5.000142 8.073201 40 H 7.128114 6.501798 7.550447 2.758991 5.623671 41 H 3.366856 5.164003 4.095552 3.167660 4.521601 42 H 3.386798 7.822908 4.648145 6.929940 6.061515 43 H 2.135387 7.906590 3.970809 6.557124 4.570423 44 H 2.817148 5.159664 2.705663 3.630511 2.567505 45 H 4.112115 4.598774 3.800779 2.535823 3.068481 46 H 4.260302 7.381412 6.168709 2.655946 3.061226 47 H 4.435389 8.581597 6.759708 3.899532 2.514250 48 H 3.079935 7.835941 5.637733 3.749905 2.474150 36 37 38 39 40 36 H 0.000000 37 H 2.336686 0.000000 38 H 4.727127 2.458310 0.000000 39 H 6.290737 4.956587 4.301979 0.000000 40 H 4.746274 4.297254 4.956163 2.472963 0.000000 41 H 8.222490 8.794626 10.072400 7.344539 5.464494 42 H 11.094217 12.212401 13.882516 11.581785 9.514918 43 H 9.715138 11.120623 13.085397 11.535290 9.242370 44 H 5.988173 7.000965 8.947621 8.244617 6.076757 45 H 4.832363 5.444053 7.240959 6.600444 4.560068 46 H 5.819321 6.901084 8.477486 6.381266 4.040846 47 H 5.394103 7.007696 8.907827 7.553360 5.155170 48 H 6.714893 8.126422 9.937802 8.086950 5.700706 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950577 2.519447 0.000000 44 H 4.469895 5.977607 4.533245 0.000000 45 H 4.538878 7.175541 6.084894 1.772504 0.000000 46 H 3.518095 6.438970 6.085598 4.762005 4.407696 47 H 4.912407 6.912913 6.010019 4.911732 4.850900 48 H 3.563325 5.175705 4.578581 4.426062 4.754448 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321918 0.0729793 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5396212199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4971676779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000070 0.000010 -0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2734 2590. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3142 1519. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000001194 0.000001274 0.000000572 2 9 -0.000000044 0.000001358 0.000001370 3 9 -0.000002126 0.000000323 0.000000098 4 8 -0.000000443 -0.000000462 -0.000000174 5 7 0.000002075 -0.000000959 0.000000755 6 7 0.000000534 0.000000566 -0.000000581 7 7 0.000001439 -0.000001288 0.000000553 8 7 0.000000481 0.000000367 0.000001197 9 7 -0.000000002 -0.000002942 -0.000001903 10 6 0.000001173 -0.000002180 -0.000000529 11 6 0.000002560 0.000000365 0.000001305 12 6 0.000000721 0.000000443 0.000001592 13 6 0.000001112 -0.000000341 0.000001092 14 6 0.000000257 0.000000289 0.000001479 15 6 -0.000000113 0.000001387 -0.000000196 16 6 -0.000001939 0.000000942 -0.000000393 17 6 0.000000520 -0.000000156 0.000000863 18 6 -0.000000366 0.000000836 -0.000000484 19 6 -0.000000116 -0.000002528 -0.000000804 20 6 -0.000000824 -0.000000952 0.000000553 21 6 0.000000638 -0.000000546 0.000000259 22 6 -0.000001301 -0.000000358 -0.000001233 23 6 -0.000000112 -0.000001929 -0.000001301 24 6 -0.000000626 -0.000001209 -0.000002716 25 6 0.000000651 -0.000001448 -0.000000560 26 6 0.000000328 0.000000110 0.000000357 27 6 -0.000000348 0.000000192 0.000000186 28 6 0.000000662 -0.000000239 -0.000000520 29 6 -0.000000236 0.000001455 0.000000377 30 6 -0.000000353 0.000001428 0.000000974 31 6 -0.000000177 0.000001690 0.000000066 32 1 0.000001736 -0.000002007 -0.000000628 33 1 0.000000506 0.000000371 -0.000000268 34 1 -0.000001102 0.000000249 -0.000001041 35 1 -0.000000606 0.000001990 0.000000682 36 1 -0.000000032 0.000000699 0.000000677 37 1 0.000000557 -0.000000321 0.000000152 38 1 0.000000339 -0.000001204 -0.000000287 39 1 -0.000000721 -0.000002047 -0.000001828 40 1 -0.000000309 -0.000000897 -0.000001009 41 1 -0.000001127 0.000000139 -0.000000705 42 1 -0.000000691 0.000001184 0.000000342 43 1 0.000000126 0.000001768 0.000000978 44 1 0.000000502 0.000001701 0.000000651 45 1 0.000001116 -0.000000509 0.000000054 46 1 -0.000002057 0.000001056 -0.000000254 47 1 -0.000001875 0.000001234 0.000000530 48 1 -0.000001576 0.000001107 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002942 RMS 0.000001069 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 0.000001627 RMS 0.000000396 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 153 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= -1.77D-11 DEPred=-1.33D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00112 0.00141 0.00245 0.00357 0.00478 Eigenvalues --- 0.00505 0.00818 0.00851 0.01070 0.01300 Eigenvalues --- 0.01404 0.01624 0.01659 0.01732 0.01785 Eigenvalues --- 0.01890 0.01992 0.02035 0.02062 0.02128 Eigenvalues --- 0.02215 0.02227 0.02252 0.02289 0.02293 Eigenvalues --- 0.02365 0.02529 0.02559 0.02662 0.02772 Eigenvalues --- 0.02903 0.03437 0.03775 0.04261 0.04371 Eigenvalues --- 0.04611 0.04624 0.04779 0.05178 0.05232 Eigenvalues --- 0.05413 0.05761 0.05924 0.06303 0.06880 Eigenvalues --- 0.07402 0.07672 0.07897 0.08052 0.10243 Eigenvalues --- 0.10813 0.12086 0.12698 0.13547 0.13825 Eigenvalues --- 0.13979 0.14496 0.14624 0.14783 0.15097 Eigenvalues --- 0.15394 0.15690 0.15709 0.15919 0.15998 Eigenvalues --- 0.16266 0.17545 0.18309 0.18849 0.19221 Eigenvalues --- 0.19443 0.19539 0.20355 0.21183 0.21682 Eigenvalues --- 0.22009 0.22069 0.22234 0.22351 0.23022 Eigenvalues --- 0.23733 0.24332 0.24641 0.25145 0.26300 Eigenvalues --- 0.27830 0.27901 0.27971 0.28770 0.29441 Eigenvalues --- 0.29946 0.30680 0.31261 0.32624 0.33238 Eigenvalues --- 0.33581 0.33816 0.34259 0.34366 0.34620 Eigenvalues --- 0.35115 0.35171 0.35379 0.35529 0.35572 Eigenvalues --- 0.35585 0.35758 0.35876 0.35924 0.36547 Eigenvalues --- 0.36920 0.37085 0.37390 0.38152 0.39322 Eigenvalues --- 0.40115 0.40778 0.41849 0.42495 0.42807 Eigenvalues --- 0.44491 0.44836 0.45170 0.45831 0.46161 Eigenvalues --- 0.47589 0.47765 0.48508 0.49054 0.49529 Eigenvalues --- 0.50455 0.50970 0.52588 0.53456 0.56737 Eigenvalues --- 0.58221 0.62034 1.24105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-8.86978191D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05531 0.63409 0.27483 0.03919 -0.00342 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 -0.00001 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 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-3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 -0.00001 0.00000 3.13873 D90 0.00096 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00692 0.00000 0.00000 -0.00001 0.00000 0.00692 D92 -3.13085 0.00000 0.00001 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00001 0.00000 3.14087 D94 0.00209 0.00000 0.00000 0.00001 0.00001 0.00209 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13873 0.00000 -0.00001 0.00000 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 -0.00001 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 -0.00001 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 -0.00001 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13968 0.00000 0.00001 0.00000 0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D111 0.00460 0.00000 0.00000 0.00000 0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00001 0.00001 -3.13508 D113 -3.14070 0.00000 -0.00001 0.00000 -0.00001 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 -0.00001 -0.00102 D116 3.13970 0.00000 0.00000 -0.00001 -0.00001 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00001 0.00057 D118 3.14120 0.00000 0.00001 0.00000 0.00000 3.14120 D119 -3.14014 0.00000 0.00000 0.00001 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.580682D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992082 7.926258 6.673706 2 9 0 -2.014830 10.809367 2.836342 3 9 0 2.403575 9.481207 -0.007294 4 8 0 1.073324 8.394759 4.462065 5 7 0 1.118700 11.163852 5.087795 6 7 0 2.143207 10.900699 5.930141 7 7 0 2.713868 12.533236 4.472624 8 7 0 -0.509834 7.358283 6.485081 9 7 0 3.787399 4.284575 11.983351 10 6 0 3.070893 11.746380 5.522152 11 6 0 1.479609 12.132313 4.227386 12 6 0 -0.105617 10.394874 5.142196 13 6 0 -0.065299 9.168654 4.189086 14 6 0 -1.364275 8.316386 4.369071 15 6 0 -1.369603 7.100448 3.431420 16 6 0 -1.497268 7.857342 5.797630 17 6 0 -2.208343 7.236656 8.038641 18 6 0 -0.889743 7.008721 7.764427 19 6 0 2.997204 4.747569 11.271962 20 6 0 0.110856 6.432135 8.681622 21 6 0 -0.107458 6.402901 10.064235 22 6 0 0.833245 5.848452 10.917194 23 6 0 2.017876 5.319951 10.391888 24 6 0 2.251827 5.352189 9.013029 25 6 0 1.301840 5.905446 8.168702 26 6 0 0.057833 9.654016 2.747345 27 6 0 1.183270 9.331005 1.991473 28 6 0 1.306154 9.807504 0.696402 29 6 0 0.343056 10.607126 0.103589 30 6 0 -0.785371 10.935807 0.846430 31 6 0 -0.906442 10.458281 2.140027 32 1 0 4.037418 11.802001 6.002452 33 1 0 0.820403 12.508996 3.458576 34 1 0 0.916330 7.957471 5.317664 35 1 0 -2.220438 8.952043 4.132478 36 1 0 -2.756587 7.023088 8.943987 37 1 0 -1.010488 6.831429 10.484961 38 1 0 0.658977 5.831180 11.986850 39 1 0 3.171021 4.943537 8.609161 40 1 0 1.477123 5.927169 7.099623 41 1 0 1.959036 8.713487 2.423660 42 1 0 0.474358 10.962657 -0.911103 43 1 0 -1.570765 11.558093 0.434458 44 1 0 -0.944927 11.045782 4.894965 45 1 0 -0.214905 10.059269 6.173890 46 1 0 -0.487693 6.482561 3.612522 47 1 0 -2.263818 6.495540 3.598432 48 1 0 -1.361983 7.422311 2.387661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898234 0.000000 3 F 8.727356 5.419647 0.000000 4 O 4.651707 4.243819 4.788017 0.000000 5 N 5.467692 3.874754 5.517439 2.839274 0.000000 6 N 5.980918 5.183551 6.110310 3.095098 1.352187 7 N 7.656819 5.292422 5.429625 4.451796 2.190481 8 N 2.553376 5.242927 7.426015 2.770066 4.368854 9 N 9.349628 12.645416 13.141367 8.990526 10.099262 10 C 7.258035 5.827191 6.012578 4.043196 2.083041 11 C 6.608434 3.987016 5.080806 3.766889 1.344796 12 C 4.095274 3.022228 5.800697 2.419285 1.446803 13 C 4.035213 2.884879 4.878794 1.403529 2.488041 14 C 2.848386 2.997905 5.891186 2.440631 3.845750 15 C 3.718443 3.811366 5.632907 2.950485 5.044451 16 C 1.733992 4.213259 7.179879 2.946268 4.275531 17 C 1.718385 6.313923 9.541744 4.990235 5.932924 18 C 2.539956 6.324298 8.795384 4.084156 5.335102 19 C 8.192653 11.533671 12.246687 7.961031 9.107216 20 C 3.986521 7.605655 9.489503 4.752147 6.026648 21 C 4.705036 8.677410 10.826678 6.061853 6.995361 22 C 6.079276 9.900625 11.619264 6.943343 7.894102 23 C 6.761464 10.172644 11.207489 6.746068 7.943117 24 C 6.292603 9.280982 9.921596 5.599766 7.104004 25 C 4.975586 7.967610 8.991485 4.470801 6.097242 26 C 5.263406 2.374592 3.622210 2.357374 2.980394 27 C 6.428856 3.623148 2.346652 2.644328 3.598710 28 C 7.598821 4.075783 1.343872 4.028681 4.599908 29 C 7.840704 3.615034 2.350686 4.942081 5.074828 30 C 6.919834 2.342500 3.607503 4.794214 4.654747 31 C 5.596005 1.355226 4.064711 3.683674 3.645322 32 H 8.055174 6.902122 6.646246 4.771577 3.124539 33 H 6.773004 3.363697 4.866846 4.242393 2.133717 34 H 4.137090 4.783510 5.734880 0.973611 3.220974 35 H 2.847017 2.274180 6.228903 3.356793 4.117594 36 H 2.454659 7.224225 10.620501 6.052877 6.858133 37 H 4.432948 8.679520 11.347448 6.562130 7.241045 38 H 6.778575 10.754691 12.658034 7.960277 8.731878 39 H 7.115227 9.727612 9.768456 5.788754 7.436690 40 H 4.914423 7.362415 7.999861 3.634387 5.621278 41 H 6.572381 4.511610 2.587769 2.245255 3.715921 42 H 8.874979 4.501433 2.594887 5.985298 6.036757 43 H 7.357892 2.554767 4.505993 5.763636 5.389082 44 H 4.133544 2.332062 6.139423 3.359861 2.075978 45 H 3.537268 3.865437 6.737776 2.713019 2.044067 46 H 4.210353 4.653585 5.518549 2.610555 5.164438 47 H 3.469097 4.387696 6.610600 3.935659 5.954223 48 H 4.613174 3.478458 4.914701 3.343580 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460414 6.420466 0.000000 9 N 9.116897 11.207315 7.625278 0.000000 10 C 1.319937 1.359456 5.744931 9.896414 0.000000 11 C 2.203772 1.320710 5.643264 11.272439 2.087474 12 C 2.435965 3.601446 3.344789 9.964573 3.472917 13 C 3.302840 4.373166 2.957473 9.972366 4.272872 14 C 4.627963 5.867180 2.474981 10.038551 5.724087 15 C 5.746768 6.875611 3.182849 10.375902 6.758243 16 C 4.746856 6.430653 1.302564 8.885691 6.005714 17 C 6.066875 8.062159 2.305054 7.760441 7.385165 18 C 5.264112 7.371719 1.379583 6.862649 6.569615 19 C 8.193007 10.340594 6.483007 1.159675 9.058096 20 C 5.627536 7.855875 2.463290 5.387987 6.854580 21 C 6.510485 8.763961 3.726259 4.831172 7.699688 22 C 7.218857 9.473942 4.871045 3.508479 8.300548 23 C 7.146163 9.357007 5.080085 2.595374 8.131554 24 C 6.348383 8.508596 4.247554 3.510070 7.330946 25 C 5.538195 7.718965 2.868359 4.832884 6.652089 26 C 4.004147 4.280305 4.423043 11.315669 4.599573 27 C 4.347244 4.330488 5.191411 11.492849 4.675773 28 C 5.411817 4.865298 6.542576 12.808378 5.491940 29 C 6.105361 5.330957 7.211508 13.891252 6.172505 30 C 5.867020 5.286372 6.683486 13.754276 6.114751 31 C 4.884778 4.780491 5.352268 12.531473 5.377469 32 H 2.098955 2.151015 6.376289 9.609649 1.080718 33 H 3.231882 2.148044 6.120384 12.211304 3.147163 34 H 3.246990 4.988272 1.937997 8.134161 4.363460 35 H 5.105903 6.106392 3.316772 10.932318 6.143102 36 H 6.937370 8.959950 3.347606 7.717574 8.244875 37 H 6.873946 9.084582 4.065374 5.634834 8.089740 38 H 8.036584 10.276368 5.828175 3.489846 9.088413 39 H 6.612210 8.655834 4.887884 3.492751 7.471166 40 H 5.152413 7.216009 2.524629 5.646795 6.236324 41 H 4.136814 4.399830 4.942372 10.693263 4.476083 42 H 7.042124 6.038761 8.286355 14.894293 6.981618 43 H 6.665455 5.967895 7.441372 14.662569 6.889490 44 H 3.260247 3.972112 4.039235 10.879065 4.124441 45 H 2.515573 4.194345 2.734803 9.116763 3.750676 46 H 5.640296 6.899307 3.003161 9.652893 6.634607 47 H 6.653132 7.873712 3.486191 10.574141 7.728594 48 H 6.077393 6.861573 4.185584 11.333084 6.940678 11 12 13 14 15 11 C 0.000000 12 C 2.523592 0.000000 13 C 3.342377 1.553596 0.000000 14 C 4.761203 2.549913 1.563999 0.000000 15 C 5.837057 3.921436 2.559832 1.535488 0.000000 16 C 5.440850 2.967382 2.521406 1.506384 2.487597 17 C 7.217626 4.773384 4.810856 3.917144 4.684926 18 C 6.661507 4.353961 4.257708 3.669279 4.360462 19 C 10.318119 8.893457 8.893371 8.911165 9.277884 20 C 7.362454 5.317677 5.263311 4.931988 5.495727 21 C 8.331492 6.337375 6.493731 6.138071 6.787770 22 C 9.200991 7.409589 7.556359 7.334692 7.902964 23 C 9.203211 7.604166 7.591238 7.529402 7.943129 24 C 8.334794 6.780086 6.573044 6.590069 6.879355 25 C 7.371530 5.594250 5.324936 5.230487 5.568346 26 C 3.217751 2.512150 1.526222 2.538039 3.004371 27 C 3.596450 3.566526 2.532743 3.629381 3.683204 28 C 4.231155 4.701403 3.806291 4.779447 4.687019 29 C 4.541327 5.062995 4.350545 5.133888 5.128786 30 C 4.241772 4.382725 3.848984 4.427809 4.661918 31 C 3.585065 3.107791 2.563065 3.125054 3.627293 32 H 3.130871 4.459236 5.201452 6.632928 7.612535 33 H 1.080515 2.856852 3.532138 4.814540 5.835173 34 H 4.351470 2.648792 1.924642 2.495958 3.085109 35 H 4.879905 2.752046 2.166737 1.092269 2.154950 36 H 8.142227 5.731509 5.869886 4.953888 5.684901 37 H 8.570718 6.485527 6.781891 6.303521 7.067799 38 H 10.029307 8.262033 8.512839 8.264403 8.883781 39 H 8.587160 7.243844 6.918269 7.065648 7.216546 40 H 6.837658 5.128058 4.621419 4.608450 4.789170 41 H 3.895080 3.805298 2.724305 3.871267 3.833707 42 H 5.364950 6.107469 5.433378 6.185754 6.097077 43 H 4.901104 5.065821 4.698199 5.102203 5.375206 44 H 2.739451 1.090526 2.189891 2.811053 4.229418 45 H 3.310252 1.090397 2.180602 2.759722 4.196318 46 H 6.013987 4.218066 2.779557 2.168796 1.091946 47 H 6.795737 4.716550 3.511110 2.172221 1.092441 48 H 5.800290 4.242883 2.824223 2.173790 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226551 1.365963 0.000000 19 C 7.735585 6.614200 5.702979 0.000000 20 C 3.596482 2.537590 1.474753 4.228313 0.000000 21 C 4.717085 3.035111 2.503619 3.719899 1.400049 22 C 5.973011 4.411852 3.775560 2.453675 2.420809 23 C 6.316787 5.203120 4.267288 1.435700 2.792614 24 C 5.538077 4.939005 3.764648 2.454369 2.420718 25 C 4.155344 3.756384 2.486703 3.720908 1.399618 26 C 3.866603 6.243157 5.750356 10.265584 6.752701 27 C 4.883012 7.242761 6.558764 10.508364 7.369641 28 C 6.138798 8.536359 7.912782 11.845044 8.751319 29 C 6.585606 8.990815 8.553172 12.888423 9.542909 30 C 5.873511 8.211971 7.955600 12.700153 9.081658 31 C 4.526811 6.845982 6.598001 11.456130 7.748368 32 H 6.799635 7.999874 7.096267 8.866498 7.171562 33 H 5.699180 7.612350 7.191521 11.226184 8.044371 34 H 2.462894 4.205577 3.185698 7.077229 3.780430 35 H 2.119924 4.266241 4.328776 9.791508 5.699085 36 H 3.490189 1.079737 2.208319 6.610867 2.939437 37 H 4.822916 2.753824 2.728978 4.585132 2.160759 38 H 6.860114 5.077917 4.649085 2.674432 3.403839 39 H 6.179635 5.875496 4.633397 2.675654 3.403790 40 H 3.777268 4.022334 2.685847 4.594618 2.150441 41 H 4.905374 7.146754 6.288526 9.751859 6.912483 42 H 7.650973 10.058722 9.631157 13.907521 10.614995 43 H 6.516485 8.769546 8.653844 13.590477 9.854897 44 H 3.359470 5.097878 4.953253 9.791525 6.061286 45 H 2.575754 3.926607 3.505860 8.032567 4.421644 46 H 2.771996 4.808308 4.204379 8.591957 5.104564 47 H 2.697884 4.501976 4.416667 9.466616 5.610874 48 H 3.440269 5.717025 5.413288 10.251223 6.539392 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407734 1.399504 0.000000 24 C 2.788415 2.425798 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008368 9.045995 9.003607 7.910634 6.707492 27 C 8.683851 9.587450 9.346235 8.140949 7.064466 28 C 10.067071 10.970977 10.707340 9.482111 8.429789 29 C 10.820949 11.824522 11.687957 10.518360 9.384621 30 C 10.294403 11.398306 11.424176 10.348657 9.125604 31 C 8.937425 10.065570 10.151221 9.126062 7.870816 32 H 7.926434 8.358598 8.084719 7.338392 6.851671 33 H 9.043233 9.999700 10.059181 9.171740 8.125512 34 H 5.098506 5.984112 5.823887 4.714528 3.533814 35 H 6.793273 8.061615 8.386633 7.535243 6.162735 36 H 2.942359 4.261480 5.271868 5.280235 4.280306 37 H 1.084486 2.133640 3.385885 3.872652 3.401376 38 H 2.147262 1.083896 2.156819 3.407377 3.872601 39 H 3.872390 3.407504 2.156281 1.083985 2.147815 40 H 3.395017 3.872289 3.391185 2.142870 1.083571 41 H 8.245459 9.034155 8.660959 7.402962 6.428259 42 H 11.899072 12.891567 12.727143 11.537987 10.426071 43 H 11.020430 12.176495 12.285893 11.256880 10.001140 44 H 6.998503 8.151158 8.472279 7.719760 6.495258 45 H 5.339977 6.428727 6.725917 6.025121 4.851189 46 H 6.463399 7.450182 7.320474 6.160210 4.928922 47 H 6.816530 7.973381 8.115784 7.142560 5.826619 48 H 7.844924 8.947011 8.939297 7.825634 6.543491 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.405874 1.385410 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381187 1.390392 0.000000 31 C 1.394813 2.379016 2.720873 2.393842 1.384226 32 H 5.571953 5.508170 6.292217 7.062055 7.112956 33 H 3.039452 3.519047 3.894048 3.885987 3.446264 34 H 3.197159 3.608518 4.993060 5.876725 5.635442 35 H 2.757151 4.038904 4.997528 5.053984 4.097908 36 H 7.296651 8.317837 9.606325 10.030241 9.206817 37 H 8.305361 9.121392 10.489983 11.129279 10.478448 38 H 10.017180 10.603359 11.987669 12.810985 12.339056 39 H 8.138884 8.185037 9.473524 10.602753 10.574513 40 H 5.903059 6.145376 7.489157 8.493091 8.325128 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404378 2.147169 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748602 3.987475 4.922259 4.980824 4.053171 45 H 3.461188 4.469662 5.690332 6.120459 5.429142 46 H 3.332305 3.678797 4.772514 5.478576 5.250836 47 H 4.011283 4.743901 5.668826 5.992901 5.429115 48 H 2.669412 3.205993 3.958340 4.274013 3.879759 31 32 33 34 35 31 C 0.000000 32 H 6.416048 0.000000 33 H 2.987640 4.161771 0.000000 34 H 4.435530 4.999053 4.917498 0.000000 35 H 2.822268 7.125997 4.727871 3.497593 0.000000 36 H 7.843306 8.811875 8.542820 5.245341 5.211424 37 H 9.099605 8.383366 9.217213 5.628637 6.805514 38 H 10.991839 9.103713 10.832855 7.004669 8.928716 39 H 9.428033 7.388105 9.449343 5.000138 8.073205 40 H 7.128110 6.501735 7.550427 2.758984 5.623680 41 H 3.366856 5.163947 4.095537 3.167658 4.521612 42 H 3.386798 7.822860 4.648118 6.929936 6.061535 43 H 2.135387 7.906565 3.970792 6.557120 4.570440 44 H 2.817148 5.159667 2.705661 3.630512 2.567500 45 H 4.112114 4.598778 3.800783 2.535817 3.068464 46 H 4.260275 7.381385 6.168689 2.655965 3.061226 47 H 4.435395 8.581574 6.759706 3.899531 2.514258 48 H 3.079928 7.835939 5.637733 3.749937 2.474149 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727128 2.458308 0.000000 39 H 6.290722 4.956590 4.301983 0.000000 40 H 4.746263 4.297256 4.956164 2.472959 0.000000 41 H 8.222482 8.794589 10.072361 7.344512 5.464471 42 H 11.094232 12.212374 13.882482 11.581762 9.514904 43 H 9.715170 11.120606 13.085375 11.535278 9.242367 44 H 5.988218 7.000937 8.947592 8.244615 6.076763 45 H 4.832388 5.444009 7.240919 6.600435 4.560065 46 H 5.819327 6.901119 8.477530 6.381315 4.040896 47 H 5.394078 7.007706 8.907842 7.553383 5.155194 48 H 6.714887 8.126436 9.937827 8.086997 5.700751 41 42 43 44 45 41 H 0.000000 42 H 4.287618 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469894 5.977601 4.533240 0.000000 45 H 4.538873 7.175536 6.084892 1.772509 0.000000 46 H 3.518083 6.438942 6.085570 4.762007 4.407704 47 H 4.912420 6.912933 6.010033 4.911738 4.850896 48 H 3.563369 5.175716 4.578568 4.426066 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729798 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418685133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4994148982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000072 -0.000010 0.000003 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3432 1989. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 -0.000000098 0.000001314 0.000000325 2 9 0.000000450 0.000001178 0.000000813 3 9 -0.000000819 0.000000071 -0.000000494 4 8 -0.000000022 0.000000027 -0.000000788 5 7 0.000001230 -0.000000715 -0.000000016 6 7 0.000001074 -0.000001099 -0.000000086 7 7 0.000002058 -0.000000752 -0.000000661 8 7 0.000000348 -0.000000759 0.000000505 9 7 -0.000001593 -0.000002279 -0.000002713 10 6 0.000002464 -0.000001248 0.000000726 11 6 0.000000528 0.000000340 0.000000359 12 6 -0.000000619 0.000000789 0.000000643 13 6 -0.000000320 -0.000000104 -0.000000511 14 6 0.000000049 0.000001155 0.000000169 15 6 -0.000001482 0.000001367 0.000000275 16 6 -0.000001177 0.000001959 0.000000006 17 6 0.000000487 0.000000638 0.000000154 18 6 -0.000000279 -0.000000008 0.000001301 19 6 0.000001257 -0.000003096 -0.000000483 20 6 -0.000000549 -0.000000186 -0.000000623 21 6 0.000000094 -0.000000663 -0.000000304 22 6 0.000000686 -0.000001686 -0.000000756 23 6 -0.000000997 -0.000001013 -0.000000841 24 6 0.000000074 -0.000001889 -0.000000884 25 6 -0.000000672 -0.000001186 -0.000001450 26 6 0.000000275 0.000000761 -0.000000011 27 6 -0.000000975 0.000000342 -0.000000183 28 6 -0.000001103 0.000000510 0.000000899 29 6 -0.000000138 0.000000849 0.000000132 30 6 -0.000000477 0.000001639 0.000001546 31 6 -0.000000013 0.000001395 0.000000562 32 1 0.000001857 -0.000001660 -0.000000243 33 1 0.000001558 -0.000000024 0.000000876 34 1 -0.000000556 -0.000000547 0.000000316 35 1 -0.000000254 0.000001511 0.000000807 36 1 0.000000285 0.000000835 0.000000709 37 1 0.000000582 -0.000000385 0.000000012 38 1 0.000000638 -0.000001361 -0.000000391 39 1 -0.000000553 -0.000001937 -0.000001621 40 1 -0.000000590 -0.000000857 -0.000000792 41 1 -0.000000820 -0.000000272 -0.000000518 42 1 -0.000000767 0.000001155 0.000000162 43 1 0.000000003 0.000001814 0.000000893 44 1 0.000001686 0.000000104 0.000001211 45 1 0.000001077 0.000000225 0.000000391 46 1 -0.000001285 0.000000563 -0.000000159 47 1 -0.000001198 0.000001715 0.000000242 48 1 -0.000001404 0.000001469 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000001001 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 0.000001769 RMS 0.000000280 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 154 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= -6.96D-11 DEPred=-1.58D-10 R= 4.40D-01 Trust test= 4.40D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00162 0.00278 0.00364 0.00483 0.00624 Eigenvalues --- 0.00760 0.00877 0.00936 0.01377 0.01415 Eigenvalues --- 0.01615 0.01618 0.01698 0.01779 0.01890 Eigenvalues --- 0.01987 0.02007 0.02019 0.02088 0.02096 Eigenvalues --- 0.02209 0.02239 0.02252 0.02304 0.02313 Eigenvalues --- 0.02489 0.02566 0.02579 0.02726 0.02773 Eigenvalues --- 0.03234 0.03402 0.03859 0.04336 0.04603 Eigenvalues --- 0.04724 0.04762 0.05111 0.05296 0.05431 Eigenvalues --- 0.05569 0.05944 0.06176 0.06306 0.07205 Eigenvalues --- 0.07494 0.07859 0.08151 0.08227 0.10427 Eigenvalues --- 0.11628 0.12890 0.12993 0.13783 0.13833 Eigenvalues --- 0.13981 0.14428 0.14801 0.14858 0.15289 Eigenvalues --- 0.15345 0.15727 0.15900 0.16042 0.16118 Eigenvalues --- 0.16385 0.18076 0.18245 0.19285 0.19563 Eigenvalues --- 0.19685 0.20151 0.21026 0.21373 0.21661 Eigenvalues --- 0.22085 0.22243 0.22636 0.23001 0.23210 Eigenvalues --- 0.23999 0.24409 0.24789 0.25624 0.26280 Eigenvalues --- 0.27915 0.28245 0.28902 0.29087 0.30077 Eigenvalues --- 0.30726 0.31202 0.32580 0.32792 0.33415 Eigenvalues --- 0.33693 0.34219 0.34368 0.34732 0.34886 Eigenvalues --- 0.35133 0.35199 0.35440 0.35505 0.35603 Eigenvalues --- 0.35638 0.35813 0.35917 0.36098 0.36658 Eigenvalues --- 0.36852 0.37373 0.37941 0.38579 0.39329 Eigenvalues --- 0.40597 0.41007 0.42276 0.43107 0.43870 Eigenvalues --- 0.44773 0.45504 0.45726 0.46314 0.46561 Eigenvalues --- 0.47522 0.48673 0.49250 0.49734 0.50116 Eigenvalues --- 0.50961 0.51902 0.53313 0.55512 0.57450 Eigenvalues --- 0.59814 0.63639 1.27314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-3.87648233D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10665 0.04029 0.58421 0.25546 0.01340 Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06080 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64489 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11362 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14087 0.00000 0.00000 0.00000 -0.00001 3.14086 D94 0.00209 0.00000 -0.00001 0.00000 -0.00001 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00001 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13971 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 -0.00001 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.910622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992083 7.926257 6.673699 2 9 0 -2.014841 10.809346 2.836347 3 9 0 2.403572 9.481239 -0.007300 4 8 0 1.073328 8.394747 4.462054 5 7 0 1.118719 11.163842 5.087791 6 7 0 2.143230 10.900689 5.930130 7 7 0 2.713877 12.533240 4.472621 8 7 0 -0.509836 7.358276 6.485081 9 7 0 3.787386 4.284586 11.983368 10 6 0 3.070911 11.746378 5.522144 11 6 0 1.479617 12.132315 4.227389 12 6 0 -0.105600 10.394864 5.142199 13 6 0 -0.065293 9.168648 4.189082 14 6 0 -1.364270 8.316385 4.369069 15 6 0 -1.369601 7.100448 3.431418 16 6 0 -1.497266 7.857342 5.797629 17 6 0 -2.208349 7.236651 8.038636 18 6 0 -0.889749 7.008714 7.764427 19 6 0 2.997198 4.747582 11.271973 20 6 0 0.110849 6.432129 8.681622 21 6 0 -0.107467 6.402896 10.064236 22 6 0 0.833237 5.848454 10.917198 23 6 0 2.017872 5.319961 10.391895 24 6 0 2.251827 5.352196 9.013037 25 6 0 1.301837 5.905443 8.168706 26 6 0 0.057834 9.654018 2.747343 27 6 0 1.183271 9.331017 1.991468 28 6 0 1.306148 9.807523 0.696400 29 6 0 0.343042 10.607137 0.103590 30 6 0 -0.785387 10.935806 0.846434 31 6 0 -0.906450 10.458276 2.140030 32 1 0 4.037437 11.802003 6.002440 33 1 0 0.820406 12.508999 3.458585 34 1 0 0.916335 7.957459 5.317654 35 1 0 -2.220433 8.952043 4.132478 36 1 0 -2.756595 7.023086 8.943981 37 1 0 -1.010501 6.831420 10.484958 38 1 0 0.658968 5.831184 11.986854 39 1 0 3.171026 4.943551 8.609172 40 1 0 1.477124 5.927166 7.099627 41 1 0 1.959041 8.713501 2.423650 42 1 0 0.474335 10.962668 -0.911104 43 1 0 -1.570790 11.558081 0.434462 44 1 0 -0.944913 11.045773 4.894984 45 1 0 -0.214874 10.059253 6.173892 46 1 0 -0.487694 6.482557 3.612520 47 1 0 -2.263818 6.495543 3.598427 48 1 0 -1.361979 7.422313 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898212 0.000000 3 F 8.727360 5.419646 0.000000 4 O 4.651713 4.243819 4.788020 0.000000 5 N 5.467701 3.874772 5.517422 2.839277 0.000000 6 N 5.980935 5.183569 6.110293 3.095106 1.352187 7 N 7.656828 5.292445 5.429612 4.451813 2.190482 8 N 2.553376 5.242918 7.426030 2.770076 4.368861 9 N 9.349628 12.645407 13.141395 8.990534 10.099254 10 C 7.258051 5.827212 6.012565 4.043211 2.083042 11 C 6.608439 3.987039 5.080795 3.766902 1.344796 12 C 4.095278 3.022242 5.800689 2.419285 1.446805 13 C 4.035215 2.884877 4.878793 1.403529 2.488044 14 C 2.848385 2.997888 5.891190 2.440630 3.845752 15 C 3.718440 3.811348 5.632920 2.950479 5.044450 16 C 1.733991 4.213242 7.179887 2.946273 4.275535 17 C 1.718385 6.313906 9.541754 4.990244 5.932934 18 C 2.539957 6.324287 8.795400 4.084167 5.335111 19 C 8.192655 11.533660 12.246710 7.961036 9.107206 20 C 3.986522 7.605644 9.489522 4.752157 6.026653 21 C 4.705037 8.677398 10.826695 6.061863 6.995366 22 C 6.079278 9.900613 11.619282 6.943352 7.894101 23 C 6.761465 10.172631 11.207509 6.746072 7.943107 24 C 6.292606 9.280972 9.921618 5.599770 7.103994 25 C 4.975589 7.967601 8.991507 4.470807 6.097240 26 C 5.263404 2.374592 3.622209 2.357376 2.980393 27 C 6.428859 3.623147 2.346651 2.644331 3.598699 28 C 7.598820 4.075781 1.343872 4.028684 4.599896 29 C 7.840696 3.615033 2.350686 4.942084 5.074826 30 C 6.919820 2.342499 3.607504 4.794216 4.654753 31 C 5.595993 1.355226 4.064711 3.683676 3.645329 32 H 8.055194 6.902143 6.646235 4.771596 3.124540 33 H 6.773002 3.363722 4.866836 4.242404 2.133717 34 H 4.137097 4.783507 5.734886 0.973612 3.220977 35 H 2.847014 2.274158 6.228902 3.356793 4.117597 36 H 2.454659 7.224206 10.620511 6.052887 6.858143 37 H 4.432948 8.679507 11.347463 6.562142 7.241055 38 H 6.778578 10.754679 12.658051 7.960287 8.731878 39 H 7.115230 9.727603 9.768479 5.788754 7.436674 40 H 4.914427 7.362408 7.999885 3.634391 5.621274 41 H 6.572390 4.511610 2.587768 2.245258 3.715906 42 H 8.874969 4.501432 2.594888 5.985301 6.036757 43 H 7.357873 2.554768 4.505993 5.763639 5.389095 44 H 4.133536 2.332086 6.139421 3.359861 2.075979 45 H 3.537283 3.865453 6.737766 2.713013 2.044066 46 H 4.210351 4.653571 5.518569 2.610549 5.164437 47 H 3.469094 4.387671 6.610611 3.935654 5.954224 48 H 4.613170 3.478440 4.914710 3.343570 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460428 6.420481 0.000000 9 N 9.116894 11.207320 7.625276 0.000000 10 C 1.319937 1.359457 5.744949 9.896418 0.000000 11 C 2.203772 1.320711 5.643274 11.272438 2.087475 12 C 2.435966 3.601449 3.344788 9.964558 3.472919 13 C 3.302846 4.373175 2.957479 9.972366 4.272882 14 C 4.627969 5.867186 2.474982 10.038551 5.724095 15 C 5.746771 6.875618 3.182849 10.375907 6.758250 16 C 4.746866 6.430661 1.302565 8.885690 6.005725 17 C 6.066895 8.062173 2.305054 7.760441 7.385185 18 C 5.264131 7.371736 1.379584 6.862647 6.569636 19 C 8.193001 10.340596 6.483004 1.159674 9.058097 20 C 5.627550 7.855890 2.463289 5.387986 6.854598 21 C 6.510500 8.763974 3.726258 4.831169 7.699707 22 C 7.218864 9.473950 4.871043 3.508475 8.300560 23 C 7.146158 9.357009 5.080082 2.595374 8.131556 24 C 6.348376 8.508599 4.247552 3.510071 7.330948 25 C 5.538198 7.718976 2.868357 4.832885 6.652100 26 C 4.004148 4.280312 4.423049 11.315675 4.599579 27 C 4.347235 4.330486 5.191424 11.492865 4.675770 28 C 5.411807 4.865294 6.542587 12.808397 5.491935 29 C 6.105360 5.330964 7.211514 13.891266 6.172509 30 C 5.867026 5.286386 6.683486 13.754282 6.114762 31 C 4.884786 4.780505 5.352268 12.531474 5.377481 32 H 2.098956 2.151015 6.376311 9.609660 1.080718 33 H 3.231882 2.148043 6.120390 12.211301 3.147164 34 H 3.246998 4.988287 1.938007 8.134166 4.363476 35 H 5.105911 6.106396 3.316772 10.932315 6.143109 36 H 6.937390 8.959962 3.347606 7.717573 8.244894 37 H 6.873968 9.084599 4.065373 5.634831 8.089763 38 H 8.036592 10.276375 5.828174 3.489839 9.088425 39 H 6.612194 8.655831 4.887883 3.492755 7.471159 40 H 5.152412 7.216019 2.524629 5.646796 6.236332 41 H 4.136801 4.399825 4.942390 10.693285 4.476076 42 H 7.042126 6.038770 8.286361 14.894310 6.981625 43 H 6.665469 5.967917 7.441369 14.662571 6.889509 44 H 3.260246 3.972114 4.039225 10.879039 4.124441 45 H 2.515570 4.194343 2.734798 9.116736 3.750673 46 H 5.640298 6.899318 3.003162 9.652900 6.634616 47 H 6.653137 7.873719 3.486192 10.574149 7.728602 48 H 6.077391 6.861577 4.185584 11.333089 6.940680 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342385 1.553597 0.000000 14 C 4.761207 2.549913 1.563998 0.000000 15 C 5.837062 3.921435 2.559829 1.535487 0.000000 16 C 5.440853 2.967380 2.521408 1.506384 2.487597 17 C 7.217633 4.773386 4.810860 3.917144 4.684924 18 C 6.661517 4.353961 4.257714 3.669281 4.360463 19 C 10.318115 8.893440 8.893370 8.911164 9.277889 20 C 7.362462 5.317672 5.263315 4.931988 5.495728 21 C 8.331497 6.337369 6.493735 6.138071 6.787771 22 C 9.200992 7.409579 7.556361 7.334692 7.902967 23 C 9.203207 7.604149 7.591236 7.529401 7.943132 24 C 8.334791 6.780070 6.573043 6.590069 6.879360 25 C 7.371534 5.594240 5.324937 5.230488 5.568349 26 C 3.217757 2.512151 1.526222 2.538038 3.004371 27 C 3.596448 3.566521 2.532742 3.629385 3.683212 28 C 4.231150 4.701398 3.806290 4.779449 4.687027 29 C 4.541332 5.062996 4.350544 5.133885 5.128787 30 C 4.241784 4.382731 3.848984 4.427802 4.661911 31 C 3.585079 3.107797 2.563064 3.125046 3.627286 32 H 3.130872 4.459239 5.201463 6.632939 7.612545 33 H 1.080514 2.856854 3.532143 4.814541 5.835177 34 H 4.351481 2.648789 1.924643 2.495957 3.085103 35 H 4.879908 2.752051 2.166737 1.092269 2.154949 36 H 8.142232 5.731510 5.869890 4.953888 5.684900 37 H 8.570726 6.485526 6.781896 6.303520 7.067797 38 H 10.029307 8.262024 8.512842 8.264403 8.883783 39 H 8.587154 7.243824 6.918266 7.065648 7.216553 40 H 6.837662 5.128047 4.621421 4.608452 4.789174 41 H 3.895075 3.805291 2.724305 3.871274 3.833719 42 H 5.364958 6.107471 5.433378 6.185750 6.097076 43 H 4.901124 5.065831 4.698199 5.102193 5.375194 44 H 2.739452 1.090524 2.189892 2.811051 4.229418 45 H 3.310251 1.090397 2.180602 2.759726 4.196318 46 H 6.013995 4.218064 2.779556 2.168796 1.091947 47 H 6.795741 4.716550 3.511108 2.172220 1.092441 48 H 5.800292 4.242881 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035112 2.503618 3.719898 1.400049 22 C 5.973011 4.411854 3.775560 2.453673 2.420810 23 C 6.316785 5.203122 4.267287 1.435700 2.792613 24 C 5.538077 4.939008 3.764649 2.454369 2.420719 25 C 4.155344 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243159 5.750362 10.265588 6.752707 27 C 4.883018 7.242769 6.558777 10.508377 7.369655 28 C 6.138802 8.536364 7.912793 11.845059 8.751332 29 C 6.585605 8.990814 8.553177 12.888434 9.542916 30 C 5.873504 8.211963 7.955599 12.700155 9.081658 31 C 4.526804 6.845974 6.597999 11.456128 7.748367 32 H 6.799650 7.999899 7.096293 8.866506 7.171587 33 H 5.699180 7.612351 7.191525 11.226178 8.044374 34 H 2.462899 4.205587 3.185710 7.077232 3.780439 35 H 2.119922 4.266238 4.328776 9.791505 5.699084 36 H 3.490189 1.079737 2.208318 6.610870 2.939438 37 H 4.822915 2.753824 2.728976 4.585131 2.160759 38 H 6.860114 5.077920 4.649085 2.674428 3.403840 39 H 6.179636 5.875500 4.633399 2.675655 3.403792 40 H 3.777270 4.022337 2.685850 4.594618 2.150442 41 H 4.905386 7.146769 6.288545 9.751878 6.912503 42 H 7.650971 10.058720 9.631163 13.907534 10.615003 43 H 6.516474 8.769533 8.653839 13.590477 9.854894 44 H 3.359458 5.097866 4.953240 9.791498 6.061269 45 H 2.575756 3.926614 3.505858 8.032539 4.421633 46 H 2.771998 4.808307 4.204381 8.591963 5.104566 47 H 2.697886 4.501974 4.416669 9.466624 5.610877 48 H 3.440268 5.717023 5.413288 10.251226 6.539392 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008372 9.045998 9.003609 7.910638 6.707498 27 C 8.683863 9.587462 9.346246 8.140962 7.064480 28 C 10.067082 10.970988 10.707353 9.482126 8.429805 29 C 10.820955 11.824528 11.687964 10.518370 9.384631 30 C 10.294402 11.398306 11.424176 10.348660 9.125607 31 C 8.937422 10.065567 10.151217 9.126061 7.870816 32 H 7.926460 8.358617 8.084727 7.338399 6.851688 33 H 9.043233 9.999697 10.059174 9.171736 8.125513 34 H 5.098517 5.984120 5.823890 4.714529 3.533819 35 H 6.793270 8.061612 8.386630 7.535242 6.162734 36 H 2.942360 4.261483 5.271871 5.280240 4.280309 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245478 9.034174 8.660977 7.402981 6.428280 42 H 11.899079 12.891575 12.727153 11.538000 10.426083 43 H 11.020425 12.176491 12.285890 11.256880 10.001141 44 H 6.998484 8.151135 8.472252 7.719736 6.495239 45 H 5.339968 6.428710 6.725890 6.025093 4.851168 46 H 6.463401 7.450185 7.320479 6.160217 4.928925 47 H 6.816532 7.973386 8.115792 7.142569 5.826625 48 H 7.844924 8.947012 8.939299 7.825637 6.543493 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571960 5.508170 6.292214 7.062061 7.112969 33 H 3.039457 3.519045 3.894045 3.885994 3.446279 34 H 3.197160 3.608522 4.993064 5.876728 5.635443 35 H 2.757148 4.038904 4.997525 5.053976 4.097896 36 H 7.296652 8.317844 9.606330 10.030239 9.206807 37 H 8.305365 9.121404 10.489992 11.129283 10.478445 38 H 10.017184 10.603371 11.987680 12.810992 12.339055 39 H 8.138888 8.185049 9.473540 10.602765 10.574517 40 H 5.903065 6.145392 7.489174 8.493104 8.325133 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987475 4.922260 4.980832 4.053183 45 H 3.461188 4.469655 5.690325 6.120459 5.429147 46 H 3.332310 3.678812 4.772528 5.478583 5.250836 47 H 4.011281 4.743907 5.668831 5.992897 5.429103 48 H 2.669409 3.205996 3.958344 4.274011 3.879751 31 32 33 34 35 31 C 0.000000 32 H 6.416061 0.000000 33 H 2.987655 4.161771 0.000000 34 H 4.435530 4.999073 4.917506 0.000000 35 H 2.822257 7.126006 4.727871 3.497593 0.000000 36 H 7.843297 8.811900 8.542819 5.245352 5.211421 37 H 9.099601 8.383397 9.217215 5.628649 6.805511 38 H 10.991836 9.103732 10.832851 7.004677 8.928714 39 H 9.428032 7.388104 9.449337 5.000136 8.073204 40 H 7.128112 6.501748 7.550430 2.758985 5.623680 41 H 3.366856 5.163944 4.095532 3.167665 4.521615 42 H 3.386798 7.822869 4.648127 6.929940 6.061526 43 H 2.135388 7.906585 3.970816 6.557121 4.570425 44 H 2.817162 5.159666 2.705665 3.630507 2.567503 45 H 4.112121 4.598774 3.800784 2.535807 3.068477 46 H 4.260273 7.381397 6.168697 2.655958 3.061226 47 H 4.435383 8.581586 6.759708 3.899528 2.514257 48 H 3.079918 7.835944 5.637735 3.749929 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727132 2.458311 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794607 10.072379 7.344530 5.464492 42 H 11.094229 12.212378 13.882490 11.581777 9.514918 43 H 9.715154 11.120599 13.085371 11.535281 9.242370 44 H 5.988204 7.000921 8.947569 8.244589 6.076746 45 H 4.832395 5.444008 7.240904 6.600403 4.560042 46 H 5.819327 6.901119 8.477534 6.381324 4.040901 47 H 5.394078 7.007705 8.907848 7.553395 5.155201 48 H 6.714886 8.126434 9.937829 8.087002 5.700755 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469892 5.977610 4.533258 0.000000 45 H 4.538863 7.175537 6.084903 1.772508 0.000000 46 H 3.518101 6.438949 6.085564 4.762006 4.407699 47 H 4.912432 6.912927 6.010013 4.911737 4.850899 48 H 3.563374 5.175712 4.578554 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5409904384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985368549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000007 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3077 1615. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3077 1615. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000231 0.000001327 0.000000819 2 9 0.000000363 0.000001746 0.000001142 3 9 -0.000001103 0.000000012 -0.000000384 4 8 -0.000000425 -0.000000133 -0.000000203 5 7 0.000000916 -0.000000183 0.000000279 6 7 0.000001049 -0.000000703 -0.000000197 7 7 0.000001490 -0.000001119 0.000000195 8 7 -0.000000425 0.000000497 -0.000000072 9 7 -0.000000022 -0.000002912 -0.000001674 10 6 0.000001799 -0.000001156 -0.000000117 11 6 0.000001634 -0.000000540 0.000000436 12 6 0.000000978 0.000000054 0.000000663 13 6 -0.000000008 0.000000285 0.000000373 14 6 -0.000000368 0.000001034 0.000000622 15 6 -0.000000979 0.000001162 0.000000250 16 6 -0.000000084 0.000000535 0.000000304 17 6 0.000000003 0.000000723 0.000000499 18 6 0.000000079 0.000000114 -0.000000166 19 6 -0.000000511 -0.000002226 -0.000001687 20 6 -0.000000072 -0.000000512 -0.000000305 21 6 0.000000382 -0.000000809 -0.000000168 22 6 0.000000061 -0.000001133 -0.000000743 23 6 0.000000026 -0.000001989 -0.000000886 24 6 -0.000000544 -0.000001685 -0.000001184 25 6 -0.000000375 -0.000000776 -0.000000776 26 6 -0.000000120 0.000000650 0.000000276 27 6 -0.000000575 0.000000312 -0.000000028 28 6 -0.000000708 0.000000412 -0.000000078 29 6 -0.000000478 0.000001044 0.000000416 30 6 -0.000000124 0.000001457 0.000000812 31 6 -0.000000051 0.000001152 0.000000562 32 1 0.000001778 -0.000001854 -0.000000345 33 1 0.000001247 0.000000124 0.000000573 34 1 -0.000000389 -0.000000201 -0.000000386 35 1 -0.000000163 0.000001499 0.000000743 36 1 0.000000145 0.000000770 0.000000627 37 1 0.000000602 -0.000000313 0.000000075 38 1 0.000000505 -0.000001370 -0.000000672 39 1 -0.000000891 -0.000001943 -0.000001475 40 1 -0.000000788 -0.000000897 -0.000000802 41 1 -0.000000801 -0.000000176 -0.000000445 42 1 -0.000000586 0.000001155 0.000000437 43 1 0.000000100 0.000001886 0.000001148 44 1 0.000000871 0.000000875 0.000000721 45 1 0.000000856 0.000000109 0.000000416 46 1 -0.000001590 0.000000802 -0.000000219 47 1 -0.000001541 0.000001510 0.000000352 48 1 -0.000001394 0.000001382 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002912 RMS 0.000000903 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 0.000000295 RMS 0.000000091 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 155 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= -5.68D-11 DEPred=-5.91D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00010 0.00177 0.00296 0.00386 0.00480 Eigenvalues --- 0.00687 0.00755 0.01034 0.01307 0.01429 Eigenvalues --- 0.01524 0.01574 0.01671 0.01788 0.01881 Eigenvalues --- 0.01936 0.01965 0.02010 0.02068 0.02116 Eigenvalues --- 0.02175 0.02232 0.02257 0.02276 0.02284 Eigenvalues --- 0.02431 0.02521 0.02564 0.02663 0.02726 Eigenvalues --- 0.03203 0.03323 0.03675 0.04032 0.04460 Eigenvalues --- 0.04614 0.04783 0.04856 0.05186 0.05309 Eigenvalues --- 0.05437 0.05618 0.06401 0.06659 0.07095 Eigenvalues --- 0.07460 0.07713 0.08117 0.08384 0.10275 Eigenvalues --- 0.11894 0.12866 0.13479 0.13715 0.13890 Eigenvalues --- 0.13992 0.14384 0.14695 0.15078 0.15231 Eigenvalues --- 0.15336 0.15664 0.15729 0.15867 0.15963 Eigenvalues --- 0.16350 0.17808 0.18130 0.18351 0.19119 Eigenvalues --- 0.19518 0.20130 0.21035 0.21351 0.21653 Eigenvalues --- 0.21900 0.22193 0.22704 0.23010 0.23588 Eigenvalues --- 0.24261 0.24375 0.24881 0.25247 0.25946 Eigenvalues --- 0.27084 0.28301 0.28650 0.29304 0.29339 Eigenvalues --- 0.30115 0.31722 0.32001 0.32670 0.33353 Eigenvalues --- 0.33612 0.33972 0.34438 0.34603 0.34756 Eigenvalues --- 0.34882 0.35246 0.35358 0.35504 0.35615 Eigenvalues --- 0.35645 0.35844 0.35953 0.36366 0.36558 Eigenvalues --- 0.36715 0.37381 0.37611 0.38655 0.39439 Eigenvalues --- 0.40096 0.40959 0.41897 0.42590 0.43737 Eigenvalues --- 0.44479 0.45780 0.46048 0.46253 0.46720 Eigenvalues --- 0.48136 0.48485 0.49267 0.50084 0.50250 Eigenvalues --- 0.51316 0.52071 0.53700 0.56719 0.58725 Eigenvalues --- 0.59316 0.65727 1.27975 Eigenvalue 1 is 9.77D-05 Eigenvector: D50 D52 D48 D65 D38 1 0.27667 0.26740 0.25734 0.21911 -0.18490 D51 D67 D36 D53 D63 1 0.16980 0.16509 -0.16191 0.16053 0.15989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-5.38895740D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16704 0.10234 0.04550 0.53330 0.15182 Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.614492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992091 7.926243 6.673694 2 9 0 -2.014836 10.809362 2.836348 3 9 0 2.403555 9.481209 -0.007312 4 8 0 1.073328 8.394753 4.462054 5 7 0 1.118720 11.163842 5.087801 6 7 0 2.143218 10.900691 5.930159 7 7 0 2.713897 12.533221 4.472640 8 7 0 -0.509839 7.358280 6.485080 9 7 0 3.787399 4.284607 11.983364 10 6 0 3.070911 11.746368 5.522175 11 6 0 1.479638 12.132302 4.227395 12 6 0 -0.105602 10.394869 5.142199 13 6 0 -0.065295 9.168653 4.189081 14 6 0 -1.364273 8.316391 4.369068 15 6 0 -1.369610 7.100455 3.431414 16 6 0 -1.497271 7.857343 5.797628 17 6 0 -2.208355 7.236636 8.038630 18 6 0 -0.889752 7.008712 7.764425 19 6 0 2.997209 4.747599 11.271970 20 6 0 0.110850 6.432131 8.681621 21 6 0 -0.107470 6.402886 10.064232 22 6 0 0.833238 5.848448 10.917195 23 6 0 2.017879 5.319971 10.391893 24 6 0 2.251838 5.352218 9.013036 25 6 0 1.301845 5.905461 8.168705 26 6 0 0.057831 9.654019 2.747341 27 6 0 1.183261 9.331003 1.991460 28 6 0 1.306138 9.807505 0.696391 29 6 0 0.343038 10.607129 0.103584 30 6 0 -0.785384 10.935810 0.846432 31 6 0 -0.906448 10.458284 2.140029 32 1 0 4.037431 11.801991 6.002485 33 1 0 0.820442 12.508984 3.458577 34 1 0 0.916334 7.957464 5.317654 35 1 0 -2.220434 8.952052 4.132478 36 1 0 -2.756600 7.023067 8.943973 37 1 0 -1.010508 6.831399 10.484956 38 1 0 0.658967 5.831169 11.986850 39 1 0 3.171043 4.943586 8.609172 40 1 0 1.477138 5.927195 7.099628 41 1 0 1.959027 8.713480 2.423639 42 1 0 0.474332 10.962658 -0.911110 43 1 0 -1.570783 11.558092 0.434461 44 1 0 -0.944910 11.045781 4.894980 45 1 0 -0.214885 10.059255 6.173890 46 1 0 -0.487703 6.482562 3.612512 47 1 0 -2.263828 6.495552 3.598428 48 1 0 -1.361992 7.422321 2.387656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898228 0.000000 3 F 8.727357 5.419646 0.000000 4 O 4.651719 4.243820 4.788019 0.000000 5 N 5.467712 3.874774 5.517448 2.839274 0.000000 6 N 5.980935 5.183573 6.110342 3.095113 1.352188 7 N 7.656840 5.292453 5.429647 4.451798 2.190482 8 N 2.553376 5.242922 7.426025 2.770078 4.368855 9 N 9.349631 12.645405 13.141386 8.990528 10.099233 10 C 7.258054 5.827218 6.012615 4.043206 2.083042 11 C 6.608455 3.987045 5.080813 3.766886 1.344796 12 C 4.095291 3.022238 5.800699 2.419285 1.446805 13 C 4.035223 2.884878 4.878793 1.403530 2.488045 14 C 2.848387 2.997894 5.891183 2.440632 3.845752 15 C 3.718434 3.811353 5.632904 2.950486 5.044454 16 C 1.733992 4.213249 7.179882 2.946276 4.275535 17 C 1.718385 6.313918 9.541751 4.990248 5.932939 18 C 2.539958 6.324295 8.795397 4.084170 5.335108 19 C 8.192657 11.533659 12.246702 7.961031 9.107186 20 C 3.986525 7.605650 9.489517 4.752157 6.026644 21 C 4.705040 8.677407 10.826695 6.061866 6.995364 22 C 6.079282 9.900620 11.619281 6.943353 7.894095 23 C 6.761468 10.172633 11.207503 6.746069 7.943091 24 C 6.292608 9.280970 9.921606 5.599763 7.103971 25 C 4.975591 7.967600 8.991496 4.470801 6.097218 26 C 5.263411 2.374592 3.622209 2.357376 2.980404 27 C 6.428860 3.623148 2.346651 2.644330 3.598721 28 C 7.598821 4.075781 1.343872 4.028683 4.599919 29 C 7.840701 3.615033 2.350686 4.942084 5.074843 30 C 6.919830 2.342500 3.607503 4.794216 4.654764 31 C 5.596004 1.355226 4.064711 3.683676 3.645337 32 H 8.055192 6.902149 6.646295 4.771594 3.124540 33 H 6.773028 3.363730 4.866832 4.242383 2.133717 34 H 4.137102 4.783509 5.734884 0.973612 3.220970 35 H 2.847019 2.274165 6.228896 3.356795 4.117598 36 H 2.454658 7.224219 10.620507 6.052890 6.858148 37 H 4.432952 8.679520 11.347467 6.562149 7.241060 38 H 6.778582 10.754688 12.658053 7.960290 8.731875 39 H 7.115233 9.727599 9.768463 5.788744 7.436644 40 H 4.914429 7.362404 7.999866 3.634378 5.621244 41 H 6.572388 4.511611 2.587767 2.245258 3.715931 42 H 8.874974 4.501432 2.594888 5.985301 6.036775 43 H 7.357885 2.554767 4.505993 5.763639 5.389103 44 H 4.133557 2.332081 6.139428 3.359860 2.075979 45 H 3.537290 3.865446 6.737776 2.713014 2.044066 46 H 4.210346 4.653575 5.518549 2.610558 5.164441 47 H 3.469079 4.387678 6.610595 3.935660 5.954225 48 H 4.613164 3.478444 4.914696 3.343580 5.238673 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460417 6.420468 0.000000 9 N 9.116863 11.207276 7.625278 0.000000 10 C 1.319937 1.359456 5.744934 9.896373 0.000000 11 C 2.203773 1.320711 5.643266 11.272407 2.087475 12 C 2.435966 3.601450 3.344788 9.964553 3.472919 13 C 3.302853 4.373172 2.957479 9.972362 4.272884 14 C 4.627970 5.867185 2.474983 10.038551 5.724094 15 C 5.746780 6.875619 3.182853 10.375914 6.758255 16 C 4.746861 6.430658 1.302565 8.885692 6.005720 17 C 6.066888 8.062175 2.305053 7.760443 7.385179 18 C 5.264118 7.371726 1.379585 6.862648 6.569621 19 C 8.192971 10.340555 6.483006 1.159674 9.058054 20 C 5.627530 7.855870 2.463290 5.387985 6.854573 21 C 6.510484 8.763962 3.726259 4.831168 7.699687 22 C 7.218845 9.473931 4.871046 3.508474 8.300534 23 C 7.146132 9.356975 5.080084 2.595373 8.131519 24 C 6.348344 8.508555 4.247554 3.510070 7.330903 25 C 5.538169 7.718938 2.868358 4.832884 6.652060 26 C 4.004169 4.280321 4.423049 11.315670 4.599595 27 C 4.347274 4.330508 5.191421 11.492859 4.675805 28 C 5.411847 4.865323 6.542584 12.808389 5.491976 29 C 6.105392 5.330990 7.211513 13.891260 6.172543 30 C 5.867047 5.286405 6.683488 13.754277 6.114785 31 C 4.884801 4.780516 5.352269 12.531470 5.377495 32 H 2.098955 2.151015 6.376294 9.609604 1.080719 33 H 3.231883 2.148042 6.120385 12.211274 3.147163 34 H 3.246997 4.988270 1.938009 8.134162 4.363464 35 H 5.105910 6.106400 3.316772 10.932316 6.143110 36 H 6.937381 8.959965 3.347605 7.717577 8.244887 37 H 6.873958 9.084598 4.065375 5.634829 8.089752 38 H 8.036576 10.276361 5.828177 3.489837 9.088403 39 H 6.612158 8.655776 4.887885 3.492752 7.471106 40 H 5.152376 7.215970 2.524629 5.646794 6.236284 41 H 4.136846 4.399847 4.942385 10.693279 4.476116 42 H 7.042158 6.038798 8.286360 14.894303 6.981660 43 H 6.665484 5.967935 7.441372 14.662567 6.889528 44 H 3.260243 3.972118 4.039229 10.879036 4.124441 45 H 2.515565 4.194345 2.734794 9.116734 3.750671 46 H 5.640310 6.899315 3.003169 9.652910 6.634621 47 H 6.653140 7.873719 3.486193 10.574157 7.728603 48 H 6.077408 6.861584 4.185588 11.333097 6.940693 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342380 1.553597 0.000000 14 C 4.761206 2.549912 1.563998 0.000000 15 C 5.837061 3.921436 2.559832 1.535488 0.000000 16 C 5.440854 2.967384 2.521411 1.506385 2.487598 17 C 7.217642 4.773397 4.810865 3.917145 4.684920 18 C 6.661514 4.353966 4.257718 3.669284 4.360466 19 C 10.318087 8.893436 8.893367 8.911165 9.277896 20 C 7.362450 5.317674 5.263316 4.931991 5.495733 21 C 8.331494 6.337377 6.493740 6.138074 6.787774 22 C 9.200982 7.409584 7.556364 7.334695 7.902972 23 C 9.203184 7.604147 7.591235 7.529402 7.943140 24 C 8.334759 6.780062 6.573038 6.590070 6.879369 25 C 7.371505 5.594232 5.324932 5.230488 5.568358 26 C 3.217761 2.512153 1.526222 2.538036 3.004369 27 C 3.596459 3.566530 2.532743 3.629378 3.683200 28 C 4.231166 4.701405 3.806290 4.779443 4.687014 29 C 4.541346 5.063001 4.350544 5.133883 5.128780 30 C 4.241796 4.382732 3.848984 4.427803 4.661910 31 C 3.585086 3.107796 2.563064 3.125048 3.627287 32 H 3.130871 4.459239 5.201467 6.632937 7.612551 33 H 1.080514 2.856855 3.532135 4.814541 5.835174 34 H 4.351465 2.648789 1.924643 2.495959 3.085111 35 H 4.879912 2.752049 2.166737 1.092269 2.154948 36 H 8.142243 5.731520 5.869895 4.953889 5.684895 37 H 8.570734 6.485540 6.781904 6.303525 7.067799 38 H 10.029303 8.262032 8.512847 8.264407 8.883788 39 H 8.587111 7.243811 6.918258 7.065649 7.216564 40 H 6.837623 5.128031 4.621410 4.608452 4.789186 41 H 3.895086 3.805303 2.724306 3.871265 3.833704 42 H 5.364973 6.107475 5.433378 6.185748 6.097069 43 H 4.901135 5.065830 4.698200 5.102196 5.375196 44 H 2.739458 1.090524 2.189892 2.811053 4.229420 45 H 3.310253 1.090397 2.180600 2.759719 4.196315 46 H 6.013990 4.218067 2.779559 2.168797 1.091947 47 H 6.795740 4.716549 3.511109 2.172220 1.092441 48 H 5.800295 4.242883 2.824222 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226555 1.365962 0.000000 19 C 7.735586 6.614204 5.702979 0.000000 20 C 3.596484 2.537593 1.474753 4.228313 0.000000 21 C 4.717087 3.035115 2.503618 3.719898 1.400048 22 C 5.973014 4.411858 3.775561 2.453672 2.420810 23 C 6.316788 5.203125 4.267288 1.435700 2.792614 24 C 5.538079 4.939011 3.764650 2.454369 2.420719 25 C 4.155346 3.756388 2.486705 3.720908 1.399619 26 C 3.866605 6.243163 5.750365 10.265584 6.752707 27 C 4.883015 7.242769 6.558776 10.508371 7.369652 28 C 6.138799 8.536363 7.912792 11.845052 8.751329 29 C 6.585606 8.990817 8.553179 12.888428 9.542916 30 C 5.873507 8.211970 7.955604 12.700151 9.081660 31 C 4.526808 6.845982 6.598004 11.456125 7.748369 32 H 6.799642 7.999887 7.096272 8.866453 7.171555 33 H 5.699185 7.612368 7.191529 11.226154 8.044368 34 H 2.462903 4.205590 3.185713 7.077228 3.780439 35 H 2.119924 4.266242 4.328779 9.791505 5.699086 36 H 3.490189 1.079737 2.208317 6.610874 2.939440 37 H 4.822918 2.753827 2.728976 4.585130 2.160758 38 H 6.860118 5.077924 4.649087 2.674426 3.403840 39 H 6.179638 5.875502 4.633400 2.675654 3.403792 40 H 3.777272 4.022340 2.685851 4.594617 2.150443 41 H 4.905381 7.146766 6.288542 9.751871 6.912499 42 H 7.650971 10.058722 9.631164 13.907527 10.615003 43 H 6.516479 8.769542 8.653845 13.590474 9.854898 44 H 3.359466 5.097883 4.953250 9.791497 6.061275 45 H 2.575753 3.926621 3.505861 8.032538 4.421634 46 H 2.772000 4.808305 4.204386 8.591974 5.104574 47 H 2.697882 4.501964 4.416667 9.466631 5.610879 48 H 3.440269 5.717020 5.413291 10.251235 6.539398 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407732 1.399501 0.000000 24 C 2.788414 2.425797 1.398937 0.000000 25 C 2.413840 2.788734 2.407917 1.386167 0.000000 26 C 8.008376 9.046001 9.003607 7.910632 6.707492 27 C 8.683865 9.587463 9.346242 8.140953 7.064471 28 C 10.067084 10.970989 10.707348 9.482116 8.429795 29 C 10.820959 11.824531 11.687961 10.518363 9.384625 30 C 10.294408 11.398310 11.424175 10.348655 9.125603 31 C 8.937428 10.065571 10.151217 9.126056 7.870812 32 H 7.926432 8.358582 8.084681 7.338346 6.851642 33 H 9.043237 9.999694 10.059157 9.171707 8.125489 34 H 5.098519 5.984121 5.823888 4.714523 3.533812 35 H 6.793274 8.061616 8.386631 7.535242 6.162735 36 H 2.942363 4.261487 5.271874 5.280243 4.280312 37 H 1.084486 2.133641 3.385883 3.872652 3.401376 38 H 2.147264 1.083897 2.156816 3.407375 3.872602 39 H 3.872390 3.407503 2.156281 1.083985 2.147817 40 H 3.395017 3.872289 3.391184 2.142870 1.083571 41 H 8.245479 9.034173 8.660972 7.402970 6.428269 42 H 11.899082 12.891577 12.727149 11.537991 10.426076 43 H 11.020432 12.176496 12.285890 11.256876 10.001138 44 H 6.998497 8.151144 8.472253 7.719731 6.495235 45 H 5.339975 6.428716 6.725890 6.025087 4.851161 46 H 6.463407 7.450193 7.320490 6.160229 4.928938 47 H 6.816531 7.973388 8.115798 7.142579 5.826634 48 H 7.844928 8.947018 8.939307 7.825647 6.543502 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381186 1.390393 0.000000 31 C 1.394814 2.379017 2.720871 2.393843 1.384227 32 H 5.571980 5.508211 6.292262 7.062101 7.112995 33 H 3.039450 3.519039 3.894041 3.885993 3.446281 34 H 3.197161 3.608521 4.993062 5.876728 5.635444 35 H 2.757147 4.038899 4.997520 5.053975 4.097898 36 H 7.296656 8.317843 9.606329 10.030242 9.206815 37 H 8.305373 9.121410 10.489998 11.129291 10.478455 38 H 10.017189 10.603374 11.987683 12.810996 12.339062 39 H 8.138878 8.185037 9.473526 10.602753 10.574508 40 H 5.903054 6.145376 7.489158 8.493092 8.325125 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748608 3.987481 4.922265 4.980834 4.053182 45 H 3.461189 4.469663 5.690332 6.120463 5.429147 46 H 3.332306 3.678797 4.772512 5.478573 5.250832 47 H 4.011279 4.743896 5.668819 5.992892 5.429104 48 H 2.669409 3.205987 3.958333 4.274005 3.879750 31 32 33 34 35 31 C 0.000000 32 H 6.416078 0.000000 33 H 2.987656 4.161770 0.000000 34 H 4.435531 4.999062 4.917489 0.000000 35 H 2.822259 7.126006 4.727879 3.497594 0.000000 36 H 7.843305 8.811885 8.542838 5.245354 5.211424 37 H 9.099611 8.383377 9.217231 5.628654 6.805517 38 H 10.991842 9.103700 10.832854 7.004680 8.928719 39 H 9.428025 7.388042 9.449297 5.000127 8.073204 40 H 7.128104 6.501696 7.550394 2.758971 5.623680 41 H 3.366857 5.163990 4.095525 3.167663 4.521609 42 H 3.386798 7.822912 4.648127 6.929940 6.061525 43 H 2.135388 7.906607 3.970822 6.557122 4.570429 44 H 2.817159 5.159665 2.705676 3.630508 2.567503 45 H 4.112118 4.598771 3.800789 2.535808 3.068467 46 H 4.260272 7.381404 6.168687 2.655969 3.061226 47 H 4.435386 8.581587 6.759707 3.899533 2.514256 48 H 3.079920 7.835959 5.637732 3.749938 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727136 2.458311 0.000000 39 H 6.290731 4.956589 4.301981 0.000000 40 H 4.746270 4.297256 4.956164 2.472959 0.000000 41 H 8.222493 8.794611 10.072382 7.344515 5.464474 42 H 11.094231 12.212386 13.882494 11.581764 9.514906 43 H 9.715164 11.120610 13.085378 11.535273 9.242363 44 H 5.988222 7.000939 8.947582 8.244580 6.076735 45 H 4.832403 5.444020 7.240914 6.600393 4.560027 46 H 5.819324 6.901123 8.477542 6.381339 4.040917 47 H 5.394067 7.007701 8.907849 7.553409 5.155216 48 H 6.714881 8.126438 9.937835 8.087015 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469900 5.977611 4.533255 0.000000 45 H 4.538875 7.175541 6.084900 1.772507 0.000000 46 H 3.518082 6.438938 6.085563 4.762009 4.407700 47 H 4.912416 6.912922 6.010017 4.911739 4.850892 48 H 3.563363 5.175706 4.578555 4.426069 4.754455 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321907 0.0729799 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5401729584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4977194134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000349 0.000001503 0.000000645 2 9 0.000000462 0.000001699 0.000001202 3 9 -0.000001231 0.000000095 -0.000000288 4 8 -0.000000926 -0.000000236 0.000000119 5 7 0.000000890 -0.000000516 0.000000658 6 7 0.000001128 -0.000001049 -0.000001407 7 7 0.000001549 -0.000001234 0.000000366 8 7 -0.000000199 0.000000600 0.000000280 9 7 0.000000378 -0.000003108 -0.000001229 10 6 0.000001946 -0.000000934 0.000000529 11 6 0.000001654 -0.000000451 0.000000463 12 6 0.000001059 -0.000000052 0.000001018 13 6 0.000000224 -0.000000231 0.000000270 14 6 -0.000000896 0.000000787 0.000000897 15 6 -0.000000784 0.000001463 0.000000442 16 6 0.000000489 0.000000337 0.000000246 17 6 0.000000171 0.000000991 0.000000901 18 6 0.000000295 -0.000000004 -0.000001215 19 6 -0.000000570 -0.000002431 -0.000001760 20 6 -0.000000199 -0.000000547 -0.000000769 21 6 0.000000275 -0.000000665 0.000000408 22 6 -0.000001124 -0.000000504 -0.000000538 23 6 0.000000702 -0.000002077 -0.000001218 24 6 -0.000000288 -0.000001689 -0.000001732 25 6 -0.000000412 -0.000000693 -0.000000926 26 6 -0.000000144 0.000000749 0.000000288 27 6 -0.000000790 0.000000471 0.000000471 28 6 -0.000000156 0.000000610 -0.000000525 29 6 -0.000000573 0.000000889 0.000000538 30 6 -0.000000410 0.000001356 0.000001219 31 6 0.000000094 0.000001133 0.000000166 32 1 0.000001753 -0.000001843 -0.000000407 33 1 0.000000877 0.000000185 0.000000412 34 1 -0.000000445 -0.000000015 -0.000000695 35 1 -0.000000016 0.000001473 0.000000853 36 1 -0.000000069 0.000000617 0.000000897 37 1 0.000000509 -0.000000360 0.000000096 38 1 0.000000388 -0.000001286 -0.000000613 39 1 -0.000000988 -0.000001929 -0.000001548 40 1 -0.000000888 -0.000001039 -0.000000855 41 1 -0.000000763 -0.000000110 -0.000000390 42 1 -0.000000560 0.000001193 0.000000266 43 1 0.000000102 0.000001845 0.000001125 44 1 0.000000668 0.000001013 0.000000617 45 1 0.000000967 0.000000332 0.000000300 46 1 -0.000001594 0.000000816 -0.000000204 47 1 -0.000001545 0.000001441 0.000000305 48 1 -0.000001355 0.000001404 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000960 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 0.000001437 RMS 0.000000254 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 156 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 2.43D-10 DEPred=-1.61D-11 R=-1.51D+01 Trust test=-1.51D+01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00033 0.00197 0.00414 0.00488 0.00647 Eigenvalues --- 0.00717 0.01018 0.01191 0.01407 0.01425 Eigenvalues --- 0.01577 0.01660 0.01690 0.01794 0.01834 Eigenvalues --- 0.01922 0.01988 0.02017 0.02074 0.02119 Eigenvalues --- 0.02148 0.02228 0.02243 0.02286 0.02343 Eigenvalues --- 0.02372 0.02559 0.02646 0.02770 0.02836 Eigenvalues --- 0.03134 0.03409 0.03798 0.04258 0.04520 Eigenvalues --- 0.04664 0.04817 0.05102 0.05317 0.05404 Eigenvalues --- 0.05644 0.05950 0.06178 0.06665 0.07291 Eigenvalues --- 0.07485 0.07935 0.08051 0.08437 0.09931 Eigenvalues --- 0.11394 0.12972 0.13539 0.13752 0.13985 Eigenvalues --- 0.14084 0.14589 0.14810 0.14896 0.15151 Eigenvalues --- 0.15481 0.15729 0.15750 0.15976 0.16318 Eigenvalues --- 0.16446 0.17666 0.17953 0.18590 0.19042 Eigenvalues --- 0.19947 0.20633 0.21004 0.21462 0.21876 Eigenvalues --- 0.22259 0.22370 0.22675 0.22843 0.23701 Eigenvalues --- 0.24119 0.24545 0.25206 0.25741 0.26501 Eigenvalues --- 0.27571 0.28183 0.28675 0.28968 0.29229 Eigenvalues --- 0.30238 0.30864 0.32658 0.32865 0.33691 Eigenvalues --- 0.33963 0.34067 0.34477 0.34543 0.34858 Eigenvalues --- 0.35090 0.35308 0.35377 0.35497 0.35640 Eigenvalues --- 0.35658 0.35909 0.36007 0.36068 0.36774 Eigenvalues --- 0.36972 0.37329 0.37867 0.38614 0.39310 Eigenvalues --- 0.39844 0.41803 0.42222 0.42817 0.43582 Eigenvalues --- 0.44625 0.45384 0.45817 0.46074 0.46508 Eigenvalues --- 0.47626 0.48325 0.48622 0.49176 0.50396 Eigenvalues --- 0.51156 0.52057 0.53486 0.55641 0.57411 Eigenvalues --- 0.59756 0.64290 1.23517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-3.48962576D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09544 0.39692 0.15435 0.02284 0.33044 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 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0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00312 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10887 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02626 D103 0.00143 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02330 0.00000 0.00000 0.00000 0.00000 -0.02329 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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 0.000017 0.000004 NO Predicted change in Energy=-5.004502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992081 7.926260 6.673699 2 9 0 -2.014838 10.809352 2.836349 3 9 0 2.403564 9.481225 -0.007306 4 8 0 1.073330 8.394751 4.462056 5 7 0 1.118714 11.163845 5.087794 6 7 0 2.143224 10.900696 5.930138 7 7 0 2.713873 12.533243 4.472626 8 7 0 -0.509834 7.358276 6.485080 9 7 0 3.787383 4.284580 11.983367 10 6 0 3.070905 11.746385 5.522152 11 6 0 1.479615 12.132315 4.227390 12 6 0 -0.105603 10.394865 5.142200 13 6 0 -0.065292 9.168650 4.189082 14 6 0 -1.364268 8.316384 4.369068 15 6 0 -1.369595 7.100447 3.431418 16 6 0 -1.497265 7.857341 5.797628 17 6 0 -2.208346 7.236656 8.038637 18 6 0 -0.889746 7.008717 7.764426 19 6 0 2.997195 4.747575 11.271972 20 6 0 0.110851 6.432130 8.681621 21 6 0 -0.107463 6.402902 10.064235 22 6 0 0.833239 5.848457 10.917197 23 6 0 2.017871 5.319957 10.391894 24 6 0 2.251825 5.352188 9.013035 25 6 0 1.301836 5.905439 8.168704 26 6 0 0.057834 9.654019 2.747343 27 6 0 1.183268 9.331012 1.991465 28 6 0 1.306144 9.807516 0.696396 29 6 0 0.343040 10.607134 0.103588 30 6 0 -0.785385 10.935809 0.846435 31 6 0 -0.906449 10.458279 2.140031 32 1 0 4.037430 11.802013 6.002452 33 1 0 0.820405 12.508996 3.458582 34 1 0 0.916335 7.957460 5.317655 35 1 0 -2.220431 8.952041 4.132474 36 1 0 -2.756591 7.023094 8.943983 37 1 0 -1.010494 6.831431 10.484958 38 1 0 0.658972 5.831191 11.986853 39 1 0 3.171021 4.943538 8.609169 40 1 0 1.477122 5.927158 7.099626 41 1 0 1.959037 8.713494 2.423645 42 1 0 0.474334 10.962665 -0.911106 43 1 0 -1.570785 11.558088 0.434465 44 1 0 -0.944916 11.045772 4.894982 45 1 0 -0.214879 10.059253 6.173893 46 1 0 -0.487685 6.482560 3.612519 47 1 0 -2.263810 6.495538 3.598429 48 1 0 -1.361976 7.422311 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898212 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651711 4.243819 4.788021 0.000000 5 N 5.467695 3.874767 5.517435 2.839277 0.000000 6 N 5.980928 5.183565 6.110312 3.095109 1.352187 7 N 7.656822 5.292438 5.429631 4.451810 2.190482 8 N 2.553376 5.242919 7.426027 2.770075 4.368860 9 N 9.349628 12.645408 13.141397 8.990535 10.099258 10 C 7.258045 5.827207 6.012587 4.043212 2.083043 11 C 6.608433 3.987032 5.080808 3.766899 1.344796 12 C 4.095272 3.022238 5.800696 2.419284 1.446805 13 C 4.035213 2.884878 4.878794 1.403529 2.488043 14 C 2.848385 2.997892 5.891185 2.440629 3.845751 15 C 3.718443 3.811354 5.632908 2.950478 5.044450 16 C 1.733991 4.213244 7.179883 2.946272 4.275533 17 C 1.718385 6.313905 9.541750 4.990242 5.932927 18 C 2.539957 6.324286 8.795397 4.084165 5.335107 19 C 8.192654 11.533661 12.246712 7.961037 9.107210 20 C 3.986522 7.605645 9.489519 4.752155 6.026650 21 C 4.705036 8.677396 10.826692 6.061860 6.995360 22 C 6.079277 9.900612 11.619281 6.943349 7.894098 23 C 6.761465 10.172633 11.207510 6.746073 7.943110 24 C 6.292605 9.280975 9.921619 5.599772 7.104000 25 C 4.975588 7.967603 8.991507 4.470809 6.097244 26 C 5.263402 2.374592 3.622209 2.357377 2.980394 27 C 6.428856 3.623148 2.346651 2.644332 3.598708 28 C 7.598817 4.075782 1.343872 4.028685 4.599906 29 C 7.840694 3.615033 2.350686 4.942085 5.074830 30 C 6.919819 2.342500 3.607503 4.794217 4.654753 31 C 5.595992 1.355226 4.064711 3.683677 3.645328 32 H 8.055188 6.902139 6.646259 4.771597 3.124541 33 H 6.772998 3.363713 4.866844 4.242399 2.133717 34 H 4.137094 4.783507 5.734886 0.973612 3.220978 35 H 2.847015 2.274162 6.228896 3.356793 4.117597 36 H 2.454660 7.224205 10.620508 6.052884 6.858134 37 H 4.432948 8.679503 11.347458 6.562137 7.241045 38 H 6.778577 10.754677 12.658049 7.960283 8.731872 39 H 7.115230 9.727608 9.768482 5.788759 7.436684 40 H 4.914427 7.362412 7.999885 3.634396 5.621282 41 H 6.572386 4.511610 2.587767 2.245260 3.715919 42 H 8.874967 4.501433 2.594888 5.985302 6.036762 43 H 7.357874 2.554767 4.505993 5.763640 5.389091 44 H 4.133530 2.332080 6.139426 3.359860 2.075979 45 H 3.537275 3.865449 6.737772 2.713012 2.044066 46 H 4.210356 4.653576 5.518554 2.610547 5.164435 47 H 3.469097 4.387681 6.610599 3.935652 5.954223 48 H 4.613171 3.478447 4.914699 3.343572 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460428 6.420479 0.000000 9 N 9.116899 11.207324 7.625277 0.000000 10 C 1.319937 1.359457 5.744948 9.896423 0.000000 11 C 2.203772 1.320711 5.643272 11.272441 2.087475 12 C 2.435966 3.601449 3.344787 9.964562 3.472920 13 C 3.302847 4.373173 2.957478 9.972368 4.272882 14 C 4.627970 5.867185 2.474981 10.038551 5.724095 15 C 5.746772 6.875616 3.182847 10.375903 6.758251 16 C 4.746865 6.430659 1.302565 8.885690 6.005724 17 C 6.066887 8.062165 2.305054 7.760439 7.385177 18 C 5.264126 7.371730 1.379584 6.862647 6.569631 19 C 8.193007 10.340600 6.483005 1.159674 9.058102 20 C 5.627547 7.855886 2.463289 5.387985 6.854595 21 C 6.510492 8.763967 3.726257 4.831168 7.699699 22 C 7.218860 9.473945 4.871043 3.508475 8.300555 23 C 7.146162 9.357011 5.080082 2.595374 8.131559 24 C 6.348385 8.508605 4.247553 3.510071 7.330956 25 C 5.538205 7.718979 2.868358 4.832885 6.652105 26 C 4.004152 4.280312 4.423048 11.315677 4.599582 27 C 4.347248 4.330496 5.191422 11.492868 4.675784 28 C 5.411820 4.865306 6.542585 12.808399 5.491950 29 C 6.105368 5.330969 7.211513 13.891269 6.172518 30 C 5.867028 5.286385 6.683486 13.754284 6.114764 31 C 4.884787 4.780502 5.352268 12.531476 5.377481 32 H 2.098956 2.151016 6.376311 9.609665 1.080719 33 H 3.231882 2.148044 6.120387 12.211304 3.147164 34 H 3.247003 4.988286 1.938005 8.134168 4.363478 35 H 5.105911 6.106395 3.316773 10.932317 6.143110 36 H 6.937380 8.959952 3.347606 7.717571 8.244884 37 H 6.873954 9.084586 4.065372 5.634830 8.089749 38 H 8.036585 10.276368 5.828174 3.489839 9.088416 39 H 6.612210 8.655842 4.887884 3.492755 7.471173 40 H 5.152424 7.216026 2.524630 5.646796 6.236343 41 H 4.136819 4.399839 4.942387 10.693288 4.476095 42 H 7.042133 6.038776 8.286360 14.894312 6.981633 43 H 6.665467 5.967911 7.441370 14.662573 6.889507 44 H 3.260246 3.972114 4.039225 10.879043 4.124442 45 H 2.515570 4.194344 2.734797 9.116740 3.750674 46 H 5.640299 6.899313 3.003161 9.652897 6.634615 47 H 6.653137 7.873717 3.486187 10.574141 7.728602 48 H 6.077396 6.861578 4.185583 11.333088 6.940684 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761205 2.549912 1.563998 0.000000 15 C 5.837060 3.921434 2.559829 1.535487 0.000000 16 C 5.440851 2.967379 2.521407 1.506383 2.487597 17 C 7.217626 4.773380 4.810857 3.917144 4.684926 18 C 6.661513 4.353958 4.257712 3.669280 4.360462 19 C 10.318118 8.893444 8.893371 8.911164 9.277885 20 C 7.362459 5.317671 5.263314 4.931988 5.495726 21 C 8.331491 6.337365 6.493732 6.138069 6.787769 22 C 9.200988 7.409577 7.556359 7.334691 7.902965 23 C 9.203209 7.604152 7.591237 7.529401 7.943129 24 C 8.334796 6.780075 6.573045 6.590069 6.879356 25 C 7.371536 5.594243 5.324939 5.230488 5.568346 26 C 3.217756 2.512152 1.526222 2.538037 3.004370 27 C 3.596454 3.566526 2.532743 3.629381 3.683204 28 C 4.231159 4.701403 3.806290 4.779445 4.687019 29 C 4.541335 5.062998 4.350545 5.133884 5.128784 30 C 4.241782 4.382730 3.848984 4.427803 4.661914 31 C 3.585075 3.107796 2.563065 3.125047 3.627288 32 H 3.130872 4.459240 5.201465 6.632940 7.612546 33 H 1.080514 2.856853 3.532139 4.814538 5.835173 34 H 4.351479 2.648789 1.924642 2.495956 3.085100 35 H 4.879907 2.752051 2.166737 1.092269 2.154949 36 H 8.142225 5.731503 5.869887 4.953888 5.684903 37 H 8.570716 6.485518 6.781891 6.303518 7.067797 38 H 10.029302 8.262020 8.512839 8.264402 8.883782 39 H 8.587163 7.243832 6.918270 7.065649 7.216548 40 H 6.837669 5.128054 4.621425 4.608453 4.789170 41 H 3.895084 3.805298 2.724306 3.871269 3.833708 42 H 5.364962 6.107474 5.433379 6.185749 6.097074 43 H 4.901118 5.065829 4.698200 5.102196 5.375200 44 H 2.739454 1.090524 2.189891 2.811050 4.229417 45 H 3.310252 1.090397 2.180601 2.759725 4.196317 46 H 6.013990 4.218062 2.779554 2.168796 1.091947 47 H 6.795740 4.716549 3.511108 2.172220 1.092441 48 H 5.800292 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400048 22 C 5.973010 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939008 3.764649 2.454370 2.420719 25 C 4.155345 3.756386 2.486704 3.720909 1.399619 26 C 3.866603 6.243157 5.750361 10.265589 6.752706 27 C 4.883015 7.242766 6.558774 10.508379 7.369653 28 C 6.138799 8.536361 7.912791 11.845061 8.751330 29 C 6.585604 8.990812 8.553175 12.888436 9.542915 30 C 5.873504 8.211962 7.955598 12.700157 9.081658 31 C 4.526804 6.845973 6.597998 11.456130 7.748366 32 H 6.799649 7.999890 7.096287 8.866511 7.171583 33 H 5.699177 7.612345 7.191521 11.226180 8.044371 34 H 2.462897 4.205584 3.185707 7.077233 3.780437 35 H 2.119923 4.266240 4.328777 9.791506 5.699085 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822914 2.753823 2.728975 4.585131 2.160759 38 H 6.860113 5.077918 4.649085 2.674429 3.403839 39 H 6.179636 5.875499 4.633399 2.675656 3.403792 40 H 3.777271 4.022337 2.685850 4.594618 2.150442 41 H 4.905382 7.146766 6.288543 9.751880 6.912502 42 H 7.650970 10.058718 9.631161 13.907536 10.615002 43 H 6.516476 8.769532 8.653839 13.590478 9.854894 44 H 3.359457 5.097861 4.953238 9.791503 6.061268 45 H 2.575754 3.926606 3.505854 8.032544 4.421632 46 H 2.771999 4.808312 4.204382 8.591961 5.104566 47 H 2.697884 4.501976 4.416666 9.466616 5.610872 48 H 3.440268 5.717024 5.413288 10.251225 6.539392 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008370 9.045997 9.003610 7.910640 6.707499 27 C 8.683860 9.587461 9.346247 8.140964 7.064481 28 C 10.067079 10.970987 10.707354 9.482128 8.429805 29 C 10.820952 11.824527 11.687966 10.518373 9.384633 30 C 10.294399 11.398304 11.424177 10.348663 9.125609 31 C 8.937420 10.065566 10.151219 9.126064 7.870818 32 H 7.926451 8.358611 8.084730 7.338408 6.851694 33 H 9.043228 9.999694 10.059176 9.171739 8.125515 34 H 5.098513 5.984118 5.823891 4.714532 3.533820 35 H 6.793271 8.061613 8.386631 7.535243 6.162735 36 H 2.942359 4.261481 5.271870 5.280239 4.280308 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034173 8.660978 7.402983 6.428280 42 H 11.899076 12.891574 12.727154 11.538002 10.426084 43 H 11.020423 12.176489 12.285892 11.256883 10.001143 44 H 6.998482 8.151134 8.472255 7.719742 6.495243 45 H 5.339963 6.428708 6.725893 6.025099 4.851172 46 H 6.463401 7.450185 7.320477 6.160214 4.928923 47 H 6.816528 7.973380 8.115784 7.142560 5.826617 48 H 7.844923 8.947011 8.939298 7.825636 6.543491 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571965 5.508185 6.292231 7.062071 7.112972 33 H 3.039453 3.519046 3.894048 3.885993 3.446273 34 H 3.197161 3.608523 4.993064 5.876728 5.635443 35 H 2.757146 4.038899 4.997520 5.053973 4.097895 36 H 7.296650 8.317841 9.606327 10.030237 9.206806 37 H 8.305360 9.121399 10.489988 11.129278 10.478441 38 H 10.017182 10.603369 11.987678 12.810989 12.339053 39 H 8.138892 8.185054 9.473544 10.602769 10.574522 40 H 5.903069 6.145395 7.489176 8.493106 8.325137 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404378 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987479 4.922264 4.980833 4.053181 45 H 3.461189 4.469659 5.690330 6.120461 5.429147 46 H 3.332307 3.678801 4.772518 5.478578 5.250835 47 H 4.011281 4.743900 5.668823 5.992896 5.429108 48 H 2.669410 3.205990 3.958337 4.274009 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416062 0.000000 33 H 2.987649 4.161771 0.000000 34 H 4.435530 4.999076 4.917502 0.000000 35 H 2.822257 7.126007 4.727869 3.497592 0.000000 36 H 7.843296 8.811889 8.542812 5.245349 5.211422 37 H 9.099597 8.383381 9.217206 5.628644 6.805511 38 H 10.991833 9.103722 10.832846 7.004675 8.928714 39 H 9.428037 7.388120 9.449344 5.000140 8.073206 40 H 7.128116 6.501760 7.550434 2.758990 5.623682 41 H 3.366856 5.163964 4.095536 3.167666 4.521610 42 H 3.386798 7.822879 4.648126 6.929941 6.061523 43 H 2.135387 7.906583 3.970807 6.557121 4.570426 44 H 2.817159 5.159667 2.705666 3.630507 2.567502 45 H 4.112120 4.598775 3.800784 2.535808 3.068476 46 H 4.260273 7.381397 6.168690 2.655955 3.061226 47 H 4.435388 8.581586 6.759705 3.899523 2.514258 48 H 3.079923 7.835949 5.637732 3.749928 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336705 0.000000 38 H 4.727130 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222494 8.794603 10.072378 7.344534 5.464494 42 H 11.094227 12.212373 13.882487 11.581781 9.514921 43 H 9.715154 11.120595 13.085368 11.535285 9.242374 44 H 5.988198 7.000914 8.947567 8.244598 6.076753 45 H 4.832387 5.443999 7.240901 6.600412 4.560050 46 H 5.819332 6.901120 8.477534 6.381319 4.040897 47 H 5.394081 7.007703 8.907844 7.553384 5.155192 48 H 6.714888 8.126434 9.937828 8.087000 5.700753 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469896 5.977611 4.533254 0.000000 45 H 4.538869 7.175539 6.084901 1.772508 0.000000 46 H 3.518087 6.438944 6.085567 4.762004 4.407698 47 H 4.912421 6.912926 6.010022 4.911737 4.850897 48 H 3.563365 5.175711 4.578561 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729798 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410387561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4985851725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2406 73. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1400 614. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000200 0.000001345 0.000000926 2 9 0.000000384 0.000001697 0.000001082 3 9 -0.000000995 0.000000062 -0.000000447 4 8 -0.000000198 -0.000000146 -0.000000348 5 7 0.000001154 -0.000000160 0.000000363 6 7 0.000001304 -0.000000963 -0.000000115 7 7 0.000001794 -0.000000919 0.000000164 8 7 -0.000000082 0.000000305 -0.000000095 9 7 0.000000024 -0.000003103 -0.000001512 10 6 0.000001403 -0.000001263 -0.000000128 11 6 0.000001292 -0.000000473 0.000000370 12 6 0.000000908 0.000000321 0.000000466 13 6 -0.000000299 0.000000309 0.000000104 14 6 -0.000000364 0.000001092 0.000000355 15 6 -0.000001277 0.000001171 0.000000164 16 6 -0.000000336 0.000000872 0.000000297 17 6 -0.000000040 0.000000642 0.000000465 18 6 -0.000000270 0.000000083 0.000000032 19 6 -0.000000336 -0.000002074 -0.000001671 20 6 0.000000038 -0.000000561 -0.000000559 21 6 0.000000232 -0.000000719 0.000000030 22 6 0.000000324 -0.000001256 -0.000000667 23 6 -0.000000178 -0.000001806 -0.000001338 24 6 -0.000000679 -0.000001615 -0.000000950 25 6 -0.000000342 -0.000000923 -0.000000709 26 6 -0.000000086 0.000000482 0.000000187 27 6 -0.000000776 0.000000367 0.000000142 28 6 -0.000000821 0.000000612 0.000000000 29 6 -0.000000317 0.000000927 0.000000378 30 6 -0.000000201 0.000001426 0.000000816 31 6 0.000000116 0.000001194 0.000000820 32 1 0.000001658 -0.000001858 -0.000000398 33 1 0.000001304 0.000000173 0.000000594 34 1 -0.000000331 -0.000000263 -0.000000283 35 1 -0.000000114 0.000001382 0.000000896 36 1 0.000000244 0.000000772 0.000000479 37 1 0.000000545 -0.000000344 0.000000066 38 1 0.000000486 -0.000001419 -0.000000642 39 1 -0.000000838 -0.000001907 -0.000001455 40 1 -0.000000795 -0.000000841 -0.000000804 41 1 -0.000000716 -0.000000232 -0.000000358 42 1 -0.000000626 0.000001153 0.000000425 43 1 -0.000000011 0.000001862 0.000001072 44 1 0.000000994 0.000000820 0.000000853 45 1 0.000000909 0.000000126 0.000000481 46 1 -0.000001447 0.000000724 -0.000000178 47 1 -0.000001483 0.000001550 0.000000314 48 1 -0.000001358 0.000001379 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000899 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 0.000000398 RMS 0.000000069 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 157 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= -3.04D-10 DEPred=-5.00D-11 R= 6.08D+00 Trust test= 6.08D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00104 0.00230 0.00252 0.00385 0.00578 Eigenvalues --- 0.00831 0.00858 0.00932 0.01327 0.01417 Eigenvalues --- 0.01539 0.01572 0.01688 0.01817 0.01875 Eigenvalues --- 0.01915 0.01955 0.01970 0.02063 0.02106 Eigenvalues --- 0.02173 0.02219 0.02258 0.02277 0.02336 Eigenvalues --- 0.02469 0.02496 0.02545 0.02657 0.03113 Eigenvalues --- 0.03204 0.03348 0.03617 0.04284 0.04521 Eigenvalues --- 0.04641 0.04719 0.05042 0.05363 0.05458 Eigenvalues --- 0.05593 0.05740 0.06659 0.06729 0.06897 Eigenvalues --- 0.07312 0.07671 0.07943 0.08531 0.10062 Eigenvalues --- 0.11398 0.12398 0.13310 0.13419 0.13880 Eigenvalues --- 0.13958 0.14289 0.14665 0.14932 0.15037 Eigenvalues --- 0.15526 0.15579 0.15809 0.15861 0.16050 Eigenvalues --- 0.16238 0.17859 0.18708 0.18972 0.19334 Eigenvalues --- 0.19493 0.20618 0.21118 0.21209 0.21542 Eigenvalues --- 0.21816 0.22130 0.22732 0.22823 0.23481 Eigenvalues --- 0.24156 0.24446 0.24671 0.25789 0.26392 Eigenvalues --- 0.26524 0.28026 0.28712 0.29410 0.29634 Eigenvalues --- 0.30127 0.30907 0.32254 0.32768 0.32803 Eigenvalues --- 0.33875 0.33916 0.34334 0.34412 0.34632 Eigenvalues --- 0.34833 0.35177 0.35461 0.35586 0.35641 Eigenvalues --- 0.35717 0.35835 0.35916 0.36219 0.36503 Eigenvalues --- 0.36946 0.37286 0.37989 0.38499 0.39611 Eigenvalues --- 0.40278 0.40994 0.42062 0.42407 0.43916 Eigenvalues --- 0.44372 0.45462 0.45732 0.46016 0.46936 Eigenvalues --- 0.47989 0.48480 0.48979 0.49661 0.50504 Eigenvalues --- 0.50951 0.51848 0.53487 0.53801 0.57387 Eigenvalues --- 0.59523 0.63865 1.24933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-3.05438612D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29940 0.08785 0.48710 0.09485 0.03081 Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95552 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78777 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90272 A32 1.88973 0.00000 0.00000 0.00000 -0.00001 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 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0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09480 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14258 0.00000 0.00000 0.00000 0.00000 3.14258 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D3 0.00818 0.00000 0.00000 0.00000 0.00000 0.00819 D4 -3.11231 0.00000 0.00000 0.00001 0.00001 -3.11230 D5 1.24831 0.00000 0.00000 0.00000 0.00000 1.24831 D6 -0.86633 0.00000 0.00000 0.00000 -0.00001 -0.86633 D7 -2.96653 0.00000 0.00000 -0.00001 -0.00001 -2.96654 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08553 0.00000 0.00000 0.00000 0.00000 3.08552 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D12 -3.08009 0.00000 0.00000 0.00000 0.00000 -3.08008 D13 0.06785 0.00000 0.00000 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-0.00001 -0.00001 2.04195 D51 -1.06656 0.00000 0.00000 0.00001 0.00001 -1.06655 D52 -2.13224 0.00000 0.00000 -0.00001 -0.00001 -2.13225 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04243 D54 1.00526 0.00000 0.00000 -0.00001 -0.00001 1.00525 D55 3.10225 0.00000 0.00000 -0.00001 -0.00001 3.10225 D56 -1.08952 0.00000 0.00000 -0.00001 0.00000 -1.08953 D57 -1.13325 0.00000 0.00000 -0.00001 -0.00001 -1.13326 D58 0.96375 0.00000 0.00000 -0.00001 -0.00001 0.96374 D59 3.05516 0.00000 0.00000 -0.00001 -0.00001 3.05515 D60 3.08315 0.00000 0.00000 -0.00001 -0.00001 3.08314 D61 -1.10304 0.00000 0.00000 -0.00001 -0.00001 -1.10304 D62 0.98838 0.00000 0.00000 -0.00001 0.00000 0.98837 D63 2.36828 0.00000 0.00000 0.00000 0.00000 2.36828 D64 -0.78808 0.00000 0.00000 0.00000 0.00000 -0.78809 D65 -1.76652 0.00000 0.00000 0.00000 0.00000 -1.76652 D66 1.36031 0.00000 0.00000 0.00000 0.00000 1.36030 D67 0.30829 0.00000 0.00000 0.00000 0.00000 0.30829 D68 -2.84808 0.00000 0.00000 0.00000 0.00000 -2.84808 D69 -0.01461 0.00000 0.00000 0.00000 0.00000 -0.01462 D70 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 -0.00001 -0.00001 3.10377 D72 -0.02666 0.00000 0.00000 -0.00001 -0.00001 -0.02666 D73 2.83219 0.00000 0.00000 0.00000 0.00000 2.83219 D74 -0.30761 0.00000 0.00000 0.00000 0.00000 -0.30761 D75 -0.32106 0.00000 0.00000 0.00000 0.00000 -0.32106 D76 2.82232 0.00000 0.00000 0.00000 0.00000 2.82232 D77 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00811 0.00000 0.00000 0.00001 0.00000 0.00812 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 -0.00001 -0.00001 0.01636 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13872 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00692 D92 -3.13084 0.00000 0.00000 0.00001 0.00001 -3.13083 D93 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D94 0.00208 0.00000 0.00000 0.00001 0.00001 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00001 0.00001 -3.10886 D102 0.02626 0.00000 0.00000 0.00001 0.00001 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 -0.00001 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10758 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00100 D116 3.13970 0.00000 0.00000 0.00001 0.00001 3.13971 D117 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 -0.00001 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.976889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992080 7.926255 6.673695 2 9 0 -2.014844 10.809354 2.836359 3 9 0 2.403557 9.481263 -0.007314 4 8 0 1.073331 8.394748 4.462041 5 7 0 1.118718 11.163829 5.087793 6 7 0 2.143222 10.900672 5.930144 7 7 0 2.713897 12.533207 4.472631 8 7 0 -0.509834 7.358275 6.485080 9 7 0 3.787384 4.284610 11.983388 10 6 0 3.070914 11.746350 5.522163 11 6 0 1.479635 12.132293 4.227389 12 6 0 -0.105606 10.394858 5.142193 13 6 0 -0.065297 9.168642 4.189072 14 6 0 -1.364268 8.316374 4.369060 15 6 0 -1.369589 7.100436 3.431412 16 6 0 -1.497265 7.857336 5.797623 17 6 0 -2.208346 7.236654 8.038636 18 6 0 -0.889745 7.008718 7.764426 19 6 0 2.997195 4.747596 11.271986 20 6 0 0.110851 6.432134 8.681623 21 6 0 -0.107466 6.402907 10.064237 22 6 0 0.833236 5.848465 10.917202 23 6 0 2.017869 5.319964 10.391901 24 6 0 2.251824 5.352194 9.013044 25 6 0 1.301839 5.905445 8.168710 26 6 0 0.057825 9.654017 2.747335 27 6 0 1.183261 9.331025 1.991456 28 6 0 1.306137 9.807544 0.696392 29 6 0 0.343028 10.607159 0.103589 30 6 0 -0.785399 10.935825 0.846440 31 6 0 -0.906459 10.458284 2.140032 32 1 0 4.037438 11.801966 6.002466 33 1 0 0.820436 12.508982 3.458575 34 1 0 0.916342 7.957462 5.317643 35 1 0 -2.220434 8.952028 4.132468 36 1 0 -2.756592 7.023087 8.943980 37 1 0 -1.010499 6.831436 10.484958 38 1 0 0.658971 5.831205 11.986859 39 1 0 3.171022 4.943545 8.609182 40 1 0 1.477127 5.927166 7.099632 41 1 0 1.959031 8.713506 2.423634 42 1 0 0.474318 10.962696 -0.911102 43 1 0 -1.570803 11.558104 0.434477 44 1 0 -0.944916 11.045770 4.894977 45 1 0 -0.214885 10.059245 6.173884 46 1 0 -0.487670 6.482558 3.612508 47 1 0 -2.263797 6.495518 3.598426 48 1 0 -1.361976 7.422300 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898203 0.000000 3 F 8.727361 5.419647 0.000000 4 O 4.651716 4.243817 4.788021 0.000000 5 N 5.467689 3.874767 5.517422 2.839266 0.000000 6 N 5.980915 5.183566 6.110311 3.095100 1.352189 7 N 7.656818 5.292452 5.429602 4.451787 2.190483 8 N 2.553375 5.242916 7.426042 2.770086 4.368848 9 N 9.349628 12.645405 13.141427 8.990550 10.099241 10 C 7.258033 5.827216 6.012578 4.043196 2.083046 11 C 6.608434 3.987044 5.080777 3.766880 1.344797 12 C 4.095270 3.022228 5.800687 2.419285 1.446805 13 C 4.035212 2.884875 4.878793 1.403530 2.488043 14 C 2.848386 2.997895 5.891190 2.440630 3.845750 15 C 3.718448 3.811366 5.632921 2.950474 5.044445 16 C 1.733991 4.213239 7.179892 2.946278 4.275525 17 C 1.718387 6.313898 9.541762 4.990252 5.932919 18 C 2.539957 6.324280 8.795411 4.084176 5.335094 19 C 8.192654 11.533658 12.246739 7.961051 9.107193 20 C 3.986522 7.605639 9.489537 4.752168 6.026637 21 C 4.705036 8.677390 10.826710 6.061874 6.995349 22 C 6.079277 9.900607 11.619302 6.943365 7.894087 23 C 6.761465 10.172630 11.207535 6.746088 7.943098 24 C 6.292605 9.280975 9.921648 5.599787 7.103987 25 C 4.975588 7.967602 8.991531 4.470821 6.097227 26 C 5.263401 2.374592 3.622208 2.357377 2.980397 27 C 6.428858 3.623147 2.346652 2.644331 3.598700 28 C 7.598820 4.075781 1.343873 4.028684 4.599895 29 C 7.840694 3.615034 2.350686 4.942085 5.074826 30 C 6.919815 2.342500 3.607505 4.794217 4.654752 31 C 5.595988 1.355226 4.064711 3.683677 3.645329 32 H 8.055173 6.902147 6.646253 4.771580 3.124544 33 H 6.773009 3.363733 4.866800 4.242383 2.133719 34 H 4.137102 4.783504 5.734889 0.973612 3.220959 35 H 2.847012 2.274165 6.228899 3.356794 4.117601 36 H 2.454661 7.224198 10.620519 6.052895 6.858130 37 H 4.432947 8.679494 11.347472 6.562151 7.241035 38 H 6.778578 10.754669 12.658068 7.960298 8.731859 39 H 7.115230 9.727611 9.768515 5.788773 7.436670 40 H 4.914427 7.362413 7.999910 3.634405 5.621262 41 H 6.572388 4.511608 2.587771 2.245256 3.715905 42 H 8.874967 4.501434 2.594888 5.985302 6.036758 43 H 7.357866 2.554768 4.505995 5.763639 5.389093 44 H 4.133533 2.332069 6.139414 3.359862 2.075982 45 H 3.537268 3.865435 6.737767 2.713016 2.044064 46 H 4.210367 4.653583 5.518563 2.610537 5.164421 47 H 3.469104 4.387699 6.610614 3.935648 5.954220 48 H 4.613173 3.478463 4.914716 3.343570 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460407 6.420460 0.000000 9 N 9.116869 11.207283 7.625279 0.000000 10 C 1.319936 1.359457 5.744925 9.896379 0.000000 11 C 2.203772 1.320711 5.643262 11.272415 2.087477 12 C 2.435968 3.601450 3.344785 9.964560 3.472922 13 C 3.302849 4.373170 2.957481 9.972376 4.272883 14 C 4.627965 5.867183 2.474985 10.038557 5.724091 15 C 5.746764 6.875609 3.182853 10.375912 6.758241 16 C 4.746851 6.430650 1.302566 8.885695 6.005711 17 C 6.066869 8.062154 2.305053 7.760438 7.385159 18 C 5.264103 7.371711 1.379582 6.862648 6.569605 19 C 8.192978 10.340562 6.483006 1.159675 9.058060 20 C 5.627522 7.855861 2.463288 5.387987 6.854564 21 C 6.510469 8.763945 3.726257 4.831167 7.699670 22 C 7.218837 9.473920 4.871044 3.508472 8.300524 23 C 7.146139 9.356981 5.080083 2.595375 8.131525 24 C 6.348360 8.508573 4.247555 3.510074 7.330920 25 C 5.538176 7.718946 2.868358 4.832888 6.652068 26 C 4.004160 4.280315 4.423054 11.315689 4.599591 27 C 4.347249 4.330479 5.191432 11.492888 4.675780 28 C 5.411820 4.865286 6.542597 12.808421 5.491946 29 C 6.105374 5.330967 7.211522 13.891286 6.172525 30 C 5.867035 5.286394 6.683492 13.754294 6.114776 31 C 4.884793 4.780513 5.352271 12.531483 5.377492 32 H 2.098956 2.151016 6.376283 9.609610 1.080718 33 H 3.231884 2.148044 6.120386 12.211286 3.147166 34 H 3.246979 4.988256 1.938017 8.134179 4.363448 35 H 5.105912 6.106404 3.316773 10.932319 6.143114 36 H 6.937366 8.959946 3.347605 7.717569 8.244869 37 H 6.873934 9.084569 4.065371 5.634828 8.089724 38 H 8.036560 10.276340 5.828174 3.489833 9.088383 39 H 6.612184 8.655807 4.887886 3.492759 7.471135 40 H 5.152392 7.215990 2.524631 5.646800 6.236302 41 H 4.136814 4.399811 4.942397 10.693311 4.476082 42 H 7.042140 6.038775 8.286370 14.894332 6.981642 43 H 6.665475 5.967929 7.441373 14.662580 6.889523 44 H 3.260249 3.972122 4.039226 10.879041 4.124448 45 H 2.515567 4.194343 2.734789 9.116737 3.750672 46 H 5.640280 6.899290 3.003172 9.652911 6.634592 47 H 6.653127 7.873713 3.486189 10.574143 7.728592 48 H 6.077394 6.861577 4.185589 11.333099 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342381 1.553599 0.000000 14 C 4.761207 2.549914 1.563996 0.000000 15 C 5.837058 3.921434 2.559825 1.535486 0.000000 16 C 5.440848 2.967376 2.521407 1.506385 2.487601 17 C 7.217623 4.773379 4.810860 3.917147 4.684931 18 C 6.661502 4.353955 4.257716 3.669283 4.360467 19 C 10.318095 8.893443 8.893379 8.911168 9.277892 20 C 7.362444 5.317669 5.263319 4.931991 5.495730 21 C 8.331480 6.337366 6.493738 6.138073 6.787774 22 C 9.200974 7.409579 7.556367 7.334695 7.902970 23 C 9.203192 7.604153 7.591245 7.529405 7.943134 24 C 8.334778 6.780077 6.573054 6.590074 6.879361 25 C 7.371517 5.594242 5.324945 5.230491 5.568350 26 C 3.217756 2.512150 1.526222 2.538037 3.004371 27 C 3.596434 3.566520 2.532742 3.629383 3.683211 28 C 4.231134 4.701393 3.806289 4.779450 4.687032 29 C 4.541325 5.062990 4.350543 5.133887 5.128797 30 C 4.241784 4.382722 3.848983 4.427806 4.661927 31 C 3.585081 3.107789 2.563063 3.125050 3.627298 32 H 3.130873 4.459242 5.201464 6.632932 7.612532 33 H 1.080515 2.856858 3.532140 4.814548 5.835179 34 H 4.351456 2.648785 1.924642 2.495958 3.085100 35 H 4.879919 2.752053 2.166735 1.092270 2.154950 36 H 8.142226 5.731506 5.869891 4.953892 5.684907 37 H 8.570707 6.485519 6.781897 6.303522 7.067802 38 H 10.029286 8.262020 8.512845 8.264406 8.883788 39 H 8.587141 7.243834 6.918279 7.065654 7.216553 40 H 6.837645 5.128049 4.621428 4.608455 4.789175 41 H 3.895056 3.805290 2.724302 3.871267 3.833708 42 H 5.364952 6.107465 5.433377 6.185753 6.097087 43 H 4.901128 5.065820 4.698198 5.102198 5.375212 44 H 2.739463 1.090525 2.189895 2.811058 4.229425 45 H 3.310253 1.090397 2.180603 2.759722 4.196313 46 H 6.013973 4.218057 2.779545 2.168796 1.091948 47 H 6.795742 4.716551 3.511105 2.172221 1.092441 48 H 5.800294 4.242883 2.824216 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226554 1.365962 0.000000 19 C 7.735587 6.614198 5.702978 0.000000 20 C 3.596483 2.537589 1.474752 4.228313 0.000000 21 C 4.717086 3.035110 2.503618 3.719897 1.400049 22 C 5.973013 4.411852 3.775560 2.453671 2.420810 23 C 6.316788 5.203119 4.267287 1.435700 2.792614 24 C 5.538081 4.939006 3.764649 2.454371 2.420719 25 C 4.155347 3.756385 2.486704 3.720910 1.399619 26 C 3.866604 6.243159 5.750365 10.265600 6.752712 27 C 4.883020 7.242773 6.558784 10.508398 7.369665 28 C 6.138805 8.536369 7.912801 11.845081 8.751343 29 C 6.585607 8.990816 8.553182 12.888451 9.542924 30 C 5.873505 8.211962 7.955600 12.700166 9.081662 31 C 4.526804 6.845972 6.597999 11.456136 7.748369 32 H 6.799632 7.999867 7.096257 8.866459 7.171545 33 H 5.699183 7.612352 7.191520 11.226165 8.044365 34 H 2.462906 4.205596 3.185720 7.077244 3.780450 35 H 2.119921 4.266239 4.328776 9.791508 5.699085 36 H 3.490191 1.079737 2.208319 6.610865 2.939436 37 H 4.822916 2.753821 2.728975 4.585129 2.160760 38 H 6.860116 5.077919 4.649086 2.674424 3.403841 39 H 6.179640 5.875498 4.633399 2.675657 3.403791 40 H 3.777273 4.022337 2.685850 4.594620 2.150442 41 H 4.905386 7.146773 6.288552 9.751901 6.912515 42 H 7.650974 10.058722 9.631168 13.907553 10.615012 43 H 6.516474 8.769528 8.653838 13.590484 9.854895 44 H 3.359460 5.097863 4.953239 9.791501 6.061269 45 H 2.575746 3.926601 3.505848 8.032541 4.421628 46 H 2.772007 4.808325 4.204394 8.591972 5.104576 47 H 2.697886 4.501980 4.416667 9.466615 5.610870 48 H 3.440270 5.717028 5.413292 10.251234 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425797 1.398936 0.000000 25 C 2.413842 2.788735 2.407918 1.386168 0.000000 26 C 8.008377 9.046006 9.003621 7.910653 6.707508 27 C 8.683873 9.587475 9.346265 8.140984 7.064497 28 C 10.067092 10.971002 10.707373 9.482150 8.429824 29 C 10.820961 11.824538 11.687981 10.518391 9.384647 30 C 10.294402 11.398309 11.424187 10.348676 9.125619 31 C 8.937421 10.065569 10.151225 9.126073 7.870824 32 H 7.926415 8.358571 8.084687 7.338362 6.851648 33 H 9.043225 9.999688 10.059167 9.171729 8.125504 34 H 5.098527 5.984132 5.823904 4.714544 3.533831 35 H 6.793271 8.061614 8.386633 7.535246 6.162736 36 H 2.942358 4.261480 5.271867 5.280236 4.280307 37 H 1.084486 2.133642 3.385885 3.872653 3.401377 38 H 2.147264 1.083897 2.156817 3.407375 3.872603 39 H 3.872391 3.407504 2.156280 1.083985 2.147816 40 H 3.395019 3.872290 3.391185 2.142871 1.083571 41 H 8.245490 9.034189 8.660998 7.403005 6.428297 42 H 11.899085 12.891585 12.727171 11.538022 10.426100 43 H 11.020422 12.176490 12.285897 11.256893 10.001150 44 H 6.998483 8.151136 8.472257 7.719744 6.495243 45 H 5.339962 6.428708 6.725894 6.025099 4.851168 46 H 6.463413 7.450196 7.320487 6.160223 4.928933 47 H 6.816528 7.973379 8.115781 7.142557 5.826615 48 H 7.844928 8.947017 8.939304 7.825644 6.543499 26 27 28 29 30 26 C 0.000000 27 C 1.393658 0.000000 28 C 2.405871 1.385409 0.000000 29 C 2.824750 2.428693 1.385055 0.000000 30 C 2.442838 2.786049 2.381188 1.390394 0.000000 31 C 1.394814 2.379017 2.720871 2.393843 1.384226 32 H 5.571973 5.508183 6.292229 7.062080 7.112985 33 H 3.039451 3.519019 3.894012 3.885973 3.446270 34 H 3.197161 3.608524 4.993066 5.876729 5.635444 35 H 2.757145 4.038900 4.997522 5.053975 4.097896 36 H 7.296653 8.317849 9.606334 10.030240 9.206805 37 H 8.305365 9.121409 10.489997 11.129283 10.478440 38 H 10.017189 10.603381 11.987691 12.810997 12.339055 39 H 8.138906 8.185076 9.473570 10.602791 10.574538 40 H 5.903078 6.145411 7.489195 8.493122 8.325148 41 H 2.145676 1.081631 2.146288 3.402939 3.867575 42 H 3.907719 3.404379 2.147170 1.083163 2.162537 43 H 3.409882 3.868971 3.377846 2.162530 1.083423 44 H 2.748606 3.987471 4.922251 4.980821 4.053169 45 H 3.461188 4.469656 5.690323 6.120454 5.429138 46 H 3.332303 3.678802 4.772526 5.478586 5.250844 47 H 4.011284 4.743907 5.668839 5.992913 5.429126 48 H 2.669413 3.206000 3.958355 4.274027 3.879772 31 32 33 34 35 31 C 0.000000 32 H 6.416073 0.000000 33 H 2.987655 4.161773 0.000000 34 H 4.435530 4.999043 4.917486 0.000000 35 H 2.822258 7.126008 4.727889 3.497594 0.000000 36 H 7.843295 8.811869 8.542823 5.245361 5.211422 37 H 9.099595 8.383351 9.217206 5.628658 6.805511 38 H 10.991835 9.103680 10.832839 7.004687 8.928716 39 H 9.428049 7.388070 9.449330 5.000150 8.073209 40 H 7.128124 6.501710 7.550419 2.758997 5.623683 41 H 3.366855 5.163952 4.095502 3.167664 4.521607 42 H 3.386798 7.822891 4.648105 6.929942 6.061524 43 H 2.135387 7.906601 3.970814 6.557121 4.570426 44 H 2.817150 5.159672 2.705680 3.630507 2.567512 45 H 4.112112 4.598773 3.800790 2.535806 3.068474 46 H 4.260278 7.381369 6.168680 2.655951 3.061227 47 H 4.435402 8.581570 6.759718 3.899522 2.514264 48 H 3.079937 7.835944 5.637741 3.749930 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727131 2.458312 0.000000 39 H 6.290723 4.956590 4.301982 0.000000 40 H 4.746266 4.297257 4.956165 2.472960 0.000000 41 H 8.222501 8.794614 10.072392 7.344558 5.464511 42 H 11.094230 12.212378 13.882496 11.581805 9.514938 43 H 9.715149 11.120589 13.085366 11.535298 9.242383 44 H 5.988203 7.000915 8.947566 8.244600 6.076752 45 H 4.832386 5.443997 7.240899 6.600411 4.560042 46 H 5.819344 6.901133 8.477547 6.381327 4.040906 47 H 5.394082 7.007704 8.907844 7.553380 5.155190 48 H 6.714889 8.126438 9.937835 8.087009 5.700761 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950577 2.519447 0.000000 44 H 4.469888 5.977598 4.533242 0.000000 45 H 4.538865 7.175532 6.084890 1.772508 0.000000 46 H 3.518081 6.438953 6.085576 4.762006 4.407691 47 H 4.912421 6.912944 6.010041 4.911750 4.850893 48 H 3.563368 5.175729 4.578579 4.426076 4.754454 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321924 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412396443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987860557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000002 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2346 2292. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 -0.000000044 0.000001029 0.000001268 2 9 0.000000152 0.000001434 0.000000822 3 9 -0.000001292 0.000000281 0.000000002 4 8 -0.000001401 -0.000000582 0.000000533 5 7 0.000003083 0.000000849 0.000000382 6 7 -0.000000503 -0.000001774 -0.000000091 7 7 0.000001523 -0.000000455 0.000000092 8 7 -0.000000549 0.000001093 -0.000002526 9 7 -0.000001500 -0.000002200 -0.000002936 10 6 0.000000650 -0.000001184 -0.000001516 11 6 0.000001291 -0.000000655 0.000000720 12 6 0.000001210 -0.000000576 0.000000922 13 6 0.000001037 0.000001741 0.000000719 14 6 -0.000001270 0.000001109 0.000001589 15 6 -0.000000593 0.000000367 0.000000527 16 6 0.000001516 -0.000000232 0.000001600 17 6 -0.000000755 0.000000917 -0.000000212 18 6 -0.000000324 0.000000062 0.000000127 19 6 0.000001210 -0.000003475 -0.000000594 20 6 0.000000079 -0.000000498 0.000000736 21 6 0.000000638 -0.000001123 -0.000000564 22 6 -0.000000587 -0.000000499 -0.000000887 23 6 -0.000000115 -0.000001205 0.000000158 24 6 -0.000000082 -0.000001496 -0.000002378 25 6 -0.000000545 -0.000001336 -0.000000564 26 6 -0.000001048 0.000001947 0.000000982 27 6 -0.000000324 0.000000107 -0.000000271 28 6 -0.000000481 -0.000000532 -0.000000861 29 6 -0.000001381 0.000001790 0.000001120 30 6 0.000000329 0.000000964 0.000000516 31 6 0.000000600 0.000000888 0.000000615 32 1 0.000001803 -0.000001754 -0.000000102 33 1 0.000001596 -0.000000193 0.000001048 34 1 -0.000000140 -0.000000070 -0.000000873 35 1 0.000000124 0.000001277 0.000000507 36 1 0.000000228 0.000001040 0.000000546 37 1 0.000000730 -0.000000355 0.000000055 38 1 0.000000323 -0.000001585 -0.000000726 39 1 -0.000000793 -0.000001946 -0.000001563 40 1 -0.000000728 -0.000000946 -0.000000839 41 1 -0.000000473 -0.000000228 -0.000000653 42 1 -0.000000559 0.000001144 0.000000440 43 1 0.000000298 0.000001837 0.000001009 44 1 0.000001386 0.000000767 0.000000657 45 1 0.000000840 0.000000090 0.000000370 46 1 -0.000002155 0.000001017 -0.000000156 47 1 -0.000001542 0.000001575 0.000000363 48 1 -0.000001461 0.000001574 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003475 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 0.000002007 RMS 0.000000380 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 158 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= 1.58D-10 DEPred=-9.98D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 ITU= 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00275 0.00361 0.00562 0.00632 Eigenvalues --- 0.00818 0.00902 0.01105 0.01304 0.01469 Eigenvalues --- 0.01539 0.01610 0.01758 0.01846 0.01888 Eigenvalues --- 0.01944 0.02002 0.02032 0.02083 0.02115 Eigenvalues --- 0.02208 0.02230 0.02275 0.02295 0.02322 Eigenvalues --- 0.02458 0.02569 0.02612 0.02655 0.02817 Eigenvalues --- 0.03349 0.03505 0.03954 0.04371 0.04626 Eigenvalues --- 0.04659 0.04693 0.05127 0.05277 0.05391 Eigenvalues --- 0.05516 0.05917 0.06307 0.06444 0.06811 Eigenvalues --- 0.07660 0.07830 0.07981 0.08209 0.10062 Eigenvalues --- 0.11163 0.12921 0.12941 0.13836 0.13923 Eigenvalues --- 0.14152 0.14621 0.14709 0.14999 0.15305 Eigenvalues --- 0.15478 0.15687 0.15829 0.16047 0.16167 Eigenvalues --- 0.16304 0.17617 0.18314 0.18684 0.19065 Eigenvalues --- 0.19424 0.20157 0.21074 0.21403 0.21837 Eigenvalues --- 0.22081 0.22448 0.22747 0.22881 0.23305 Eigenvalues --- 0.23951 0.24249 0.24782 0.25742 0.26106 Eigenvalues --- 0.27554 0.27995 0.28753 0.29109 0.30139 Eigenvalues --- 0.30735 0.31287 0.32418 0.32701 0.33248 Eigenvalues --- 0.33786 0.33952 0.34278 0.34501 0.34679 Eigenvalues --- 0.35116 0.35245 0.35450 0.35561 0.35583 Eigenvalues --- 0.35659 0.35811 0.36010 0.36367 0.36571 Eigenvalues --- 0.36798 0.37254 0.37953 0.38297 0.39843 Eigenvalues --- 0.40779 0.41587 0.42611 0.43013 0.44029 Eigenvalues --- 0.44387 0.45183 0.45848 0.46082 0.46789 Eigenvalues --- 0.47413 0.48358 0.48893 0.49715 0.50696 Eigenvalues --- 0.50812 0.51013 0.52645 0.54693 0.57465 Eigenvalues --- 0.60065 0.63643 1.25210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-6.90054646D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05199 0.39921 0.15167 0.26206 0.13507 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78777 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.880209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992083 7.926253 6.673698 2 9 0 -2.014838 10.809356 2.836349 3 9 0 2.403562 9.481226 -0.007306 4 8 0 1.073327 8.394750 4.462053 5 7 0 1.118718 11.163841 5.087795 6 7 0 2.143223 10.900690 5.930143 7 7 0 2.713884 12.533231 4.472630 8 7 0 -0.509835 7.358278 6.485080 9 7 0 3.787388 4.284592 11.983369 10 6 0 3.070909 11.746375 5.522159 11 6 0 1.479625 12.132307 4.227390 12 6 0 -0.105603 10.394866 5.142199 13 6 0 -0.065294 9.168650 4.189081 14 6 0 -1.364271 8.316386 4.369069 15 6 0 -1.369601 7.100449 3.431417 16 6 0 -1.497266 7.857341 5.797628 17 6 0 -2.208348 7.236648 8.038634 18 6 0 -0.889747 7.008714 7.764424 19 6 0 2.997200 4.747586 11.271973 20 6 0 0.110851 6.432130 8.681620 21 6 0 -0.107466 6.402897 10.064234 22 6 0 0.833238 5.848456 10.917196 23 6 0 2.017874 5.319964 10.391895 24 6 0 2.251831 5.352199 9.013037 25 6 0 1.301841 5.905447 8.168705 26 6 0 0.057832 9.654019 2.747342 27 6 0 1.183265 9.331012 1.991465 28 6 0 1.306142 9.807517 0.696396 29 6 0 0.343039 10.607135 0.103587 30 6 0 -0.785387 10.935810 0.846434 31 6 0 -0.906450 10.458281 2.140030 32 1 0 4.037432 11.802000 6.002463 33 1 0 0.820420 12.508989 3.458579 34 1 0 0.916333 7.957460 5.317652 35 1 0 -2.220434 8.952044 4.132477 36 1 0 -2.756594 7.023081 8.943979 37 1 0 -1.010500 6.831419 10.484956 38 1 0 0.658967 5.831185 11.986852 39 1 0 3.171030 4.943556 8.609172 40 1 0 1.477129 5.927170 7.099627 41 1 0 1.959034 8.713494 2.423645 42 1 0 0.474332 10.962665 -0.911106 43 1 0 -1.570787 11.558090 0.434464 44 1 0 -0.944912 11.045777 4.894979 45 1 0 -0.214883 10.059255 6.173891 46 1 0 -0.487691 6.482561 3.612515 47 1 0 -2.263816 6.495541 3.598429 48 1 0 -1.361983 7.422314 2.387658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898218 0.000000 3 F 8.727356 5.419646 0.000000 4 O 4.651712 4.243819 4.788019 0.000000 5 N 5.467701 3.874770 5.517433 2.839275 0.000000 6 N 5.980929 5.183568 6.110315 3.095109 1.352187 7 N 7.656828 5.292445 5.429628 4.451805 2.190482 8 N 2.553376 5.242920 7.426026 2.770074 4.368856 9 N 9.349627 12.645409 13.141395 8.990535 10.099248 10 C 7.258047 5.827212 6.012590 4.043210 2.083043 11 C 6.608441 3.987038 5.080801 3.766893 1.344796 12 C 4.095279 3.022239 5.800694 2.419285 1.446805 13 C 4.035215 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997894 5.891186 2.440629 3.845752 15 C 3.718438 3.811355 5.632910 2.950479 5.044450 16 C 1.733991 4.213247 7.179883 2.946272 4.275533 17 C 1.718385 6.313910 9.541750 4.990243 5.932931 18 C 2.539957 6.324290 8.795396 4.084166 5.335106 19 C 8.192654 11.533661 12.246710 7.961037 9.107200 20 C 3.986522 7.605647 9.489518 4.752156 6.026646 21 C 4.705036 8.677400 10.826693 6.061863 6.995360 22 C 6.079276 9.900614 11.619281 6.943352 7.894096 23 C 6.761465 10.172634 11.207508 6.746073 7.943102 24 C 6.292606 9.280975 9.921616 5.599771 7.103988 25 C 4.975589 7.967603 8.991504 4.470807 6.097233 26 C 5.263404 2.374592 3.622209 2.357376 2.980396 27 C 6.428856 3.623147 2.346651 2.644330 3.598707 28 C 7.598818 4.075781 1.343872 4.028683 4.599906 29 C 7.840696 3.615033 2.350686 4.942084 5.074832 30 C 6.919823 2.342499 3.607503 4.794216 4.654756 31 C 5.595996 1.355226 4.064710 3.683676 3.645331 32 H 8.055188 6.902144 6.646265 4.771596 3.124541 33 H 6.773008 3.363720 4.866831 4.242391 2.133717 34 H 4.137094 4.783507 5.734884 0.973612 3.220974 35 H 2.847014 2.274165 6.228898 3.356793 4.117598 36 H 2.454659 7.224211 10.620508 6.052886 6.858140 37 H 4.432947 8.679508 11.347460 6.562141 7.241050 38 H 6.778576 10.754679 12.658050 7.960286 8.731872 39 H 7.115230 9.727606 9.768477 5.788756 7.436668 40 H 4.914427 7.362412 7.999880 3.634391 5.621268 41 H 6.572386 4.511610 2.587768 2.245257 3.715915 42 H 8.874969 4.501432 2.594888 5.985301 6.036764 43 H 7.357878 2.554767 4.505993 5.763639 5.389096 44 H 4.133543 2.332079 6.139422 3.359860 2.075978 45 H 3.537280 3.865447 6.737772 2.713015 2.044066 46 H 4.210352 4.653576 5.518555 2.610548 5.164435 47 H 3.469090 4.387683 6.610602 3.935653 5.954223 48 H 4.613167 3.478447 4.914703 3.343573 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460421 6.420472 0.000000 9 N 9.116884 11.207304 7.625278 0.000000 10 C 1.319937 1.359456 5.744940 9.896403 0.000000 11 C 2.203772 1.320711 5.643268 11.272427 2.087475 12 C 2.435966 3.601449 3.344787 9.964559 3.472920 13 C 3.302849 4.373173 2.957477 9.972367 4.272884 14 C 4.627969 5.867185 2.474982 10.038552 5.724095 15 C 5.746773 6.875616 3.182849 10.375909 6.758251 16 C 4.746862 6.430657 1.302565 8.885691 6.005722 17 C 6.066887 8.062168 2.305054 7.760439 7.385177 18 C 5.264121 7.371727 1.379584 6.862647 6.569625 19 C 8.192992 10.340581 6.483005 1.159674 9.058082 20 C 5.627538 7.855878 2.463289 5.387986 6.854585 21 C 6.510488 8.763963 3.726258 4.831168 7.699693 22 C 7.218853 9.473937 4.871044 3.508475 8.300545 23 C 7.146149 9.356995 5.080083 2.595374 8.131542 24 C 6.348368 8.508584 4.247554 3.510071 7.330934 25 C 5.538189 7.718961 2.868358 4.832885 6.652086 26 C 4.004156 4.280315 4.423048 11.315676 4.599587 27 C 4.347251 4.330494 5.191420 11.492866 4.675786 28 C 5.411824 4.865306 6.542584 12.808398 5.491955 29 C 6.105374 5.330974 7.211512 13.891267 6.172525 30 C 5.867034 5.286393 6.683486 13.754283 6.114772 31 C 4.884791 4.780508 5.352268 12.531475 5.377487 32 H 2.098956 2.151015 6.376301 9.609640 1.080719 33 H 3.231882 2.148044 6.120385 12.211292 3.147164 34 H 3.247000 4.988280 1.938004 8.134169 4.363473 35 H 5.105911 6.106398 3.316772 10.932316 6.143111 36 H 6.937382 8.959958 3.347606 7.717572 8.244886 37 H 6.873955 9.084589 4.065373 5.634830 8.089749 38 H 8.036580 10.276363 5.828174 3.489839 9.088409 39 H 6.612188 8.655815 4.887885 3.492755 7.471146 40 H 5.152405 7.216004 2.524631 5.646796 6.236320 41 H 4.136820 4.399833 4.942385 10.693286 4.476095 42 H 7.042139 6.038782 8.286360 14.894311 6.981641 43 H 6.665473 5.967922 7.441370 14.662572 6.889516 44 H 3.260245 3.972114 4.039228 10.879043 4.124441 45 H 2.515569 4.194344 2.734797 9.116740 3.750674 46 H 5.640299 6.899311 3.003164 9.652904 6.634615 47 H 6.653136 7.873718 3.486189 10.574147 7.728602 48 H 6.077398 6.861579 4.185584 11.333093 6.940687 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342381 1.553597 0.000000 14 C 4.761205 2.549913 1.563998 0.000000 15 C 5.837060 3.921435 2.559829 1.535487 0.000000 16 C 5.440852 2.967380 2.521408 1.506383 2.487597 17 C 7.217632 4.773386 4.810860 3.917143 4.684922 18 C 6.661512 4.353961 4.257713 3.669281 4.360462 19 C 10.318105 8.893441 8.893371 8.911165 9.277890 20 C 7.362454 5.317672 5.263314 4.931988 5.495728 21 C 8.331491 6.337369 6.493734 6.138070 6.787770 22 C 9.200984 7.409579 7.556360 7.334692 7.902967 23 C 9.203198 7.604150 7.591237 7.529402 7.943134 24 C 8.334781 6.780071 6.573044 6.590070 6.879362 25 C 7.371523 5.594240 5.324937 5.230489 5.568351 26 C 3.217756 2.512151 1.526222 2.538037 3.004370 27 C 3.596449 3.566524 2.532742 3.629381 3.683206 28 C 4.231155 4.701401 3.806290 4.779446 4.687020 29 C 4.541336 5.062998 4.350544 5.133884 5.128785 30 C 4.241786 4.382730 3.848984 4.427804 4.661913 31 C 3.585079 3.107796 2.563065 3.125048 3.627289 32 H 3.130872 4.459239 5.201466 6.632939 7.612547 33 H 1.080514 2.856853 3.532137 4.814539 5.835172 34 H 4.351473 2.648789 1.924642 2.495955 3.085101 35 H 4.879910 2.752051 2.166737 1.092269 2.154949 36 H 8.142233 5.731511 5.869890 4.953888 5.684899 37 H 8.570722 6.485526 6.781895 6.303519 7.067796 38 H 10.029300 8.262023 8.512841 8.264402 8.883783 39 H 8.587142 7.243825 6.918267 7.065650 7.216555 40 H 6.837651 5.128047 4.621421 4.608454 4.789177 41 H 3.895076 3.805295 2.724305 3.871269 3.833710 42 H 5.364963 6.107473 5.433378 6.185750 6.097074 43 H 4.901125 5.065829 4.698200 5.102196 5.375199 44 H 2.739454 1.090525 2.189892 2.811054 4.229420 45 H 3.310252 1.090397 2.180602 2.759723 4.196317 46 H 6.013987 4.218063 2.779554 2.168797 1.091947 47 H 6.795740 4.716550 3.511108 2.172221 1.092441 48 H 5.800292 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228313 0.000000 21 C 4.717084 3.035111 2.503617 3.719898 1.400049 22 C 5.973010 4.411852 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538078 4.939008 3.764649 2.454369 2.420719 25 C 4.155345 3.756386 2.486704 3.720909 1.399619 26 C 3.866603 6.243158 5.750361 10.265589 6.752706 27 C 4.883015 7.242767 6.558774 10.508378 7.369652 28 C 6.138799 8.536362 7.912791 11.845059 8.751330 29 C 6.585604 8.990814 8.553176 12.888434 9.542915 30 C 5.873505 8.211965 7.955600 12.700156 9.081658 31 C 4.526806 6.845976 6.598000 11.456130 7.748367 32 H 6.799645 7.999888 7.096280 8.866486 7.171570 33 H 5.699180 7.612354 7.191523 11.226169 8.044368 34 H 2.462897 4.205585 3.185708 7.077234 3.780438 35 H 2.119923 4.266239 4.328776 9.791505 5.699084 36 H 3.490189 1.079737 2.208319 6.610868 2.939438 37 H 4.822914 2.753823 2.728975 4.585131 2.160759 38 H 6.860113 5.077918 4.649085 2.674429 3.403839 39 H 6.179637 5.875499 4.633399 2.675656 3.403791 40 H 3.777272 4.022338 2.685850 4.594618 2.150442 41 H 4.905381 7.146765 6.288541 9.751878 6.912500 42 H 7.650970 10.058719 9.631161 13.907534 10.615002 43 H 6.516477 8.769536 8.653841 13.590478 9.854895 44 H 3.359464 5.097873 4.953245 9.791503 6.061273 45 H 2.575754 3.926612 3.505858 8.032543 4.421634 46 H 2.771999 4.808309 4.204383 8.591967 5.104569 47 H 2.697883 4.501971 4.416665 9.466621 5.610873 48 H 3.440267 5.717021 5.413288 10.251229 6.539393 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008372 9.045998 9.003610 7.910639 6.707497 27 C 8.683861 9.587461 9.346246 8.140962 7.064479 28 C 10.067081 10.970988 10.707353 9.482125 8.429803 29 C 10.820954 11.824528 11.687965 10.518371 9.384631 30 C 10.294402 11.398306 11.424177 10.348661 9.125608 31 C 8.937422 10.065567 10.151219 9.126063 7.870817 32 H 7.926441 8.358597 8.084709 7.338382 6.851671 33 H 9.043230 9.999692 10.059167 9.171727 8.125504 34 H 5.098516 5.984120 5.823892 4.714531 3.533819 35 H 6.793270 8.061612 8.386630 7.535243 6.162735 36 H 2.942359 4.261481 5.271870 5.280239 4.280309 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245476 9.034172 8.660976 7.402980 6.428277 42 H 11.899078 12.891574 12.727153 11.538000 10.426082 43 H 11.020426 12.176491 12.285892 11.256882 10.001142 44 H 6.998489 8.151139 8.472256 7.719740 6.495242 45 H 5.339968 6.428712 6.725894 6.025097 4.851170 46 H 6.463403 7.450188 7.320483 6.160221 4.928930 47 H 6.816528 7.973382 8.115789 7.142567 5.826623 48 H 7.844924 8.947013 8.939302 7.825641 6.543496 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571970 5.508190 6.292238 7.062080 7.112981 33 H 3.039450 3.519036 3.894038 3.885989 3.446275 34 H 3.197160 3.608521 4.993063 5.876727 5.635442 35 H 2.757147 4.038901 4.997522 5.053976 4.097898 36 H 7.296652 8.317842 9.606328 10.030239 9.206809 37 H 8.305364 9.121402 10.489990 11.129282 10.478445 38 H 10.017183 10.603370 11.987679 12.810991 12.339055 39 H 8.138889 8.185050 9.473539 10.602765 10.574519 40 H 5.903066 6.145390 7.489172 8.493103 8.325135 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987475 4.922260 4.980829 4.053179 45 H 3.461189 4.469659 5.690329 6.120460 5.429146 46 H 3.332306 3.678801 4.772518 5.478577 5.250834 47 H 4.011281 4.743902 5.668825 5.992897 5.429108 48 H 2.669410 3.205993 3.958340 4.274010 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416069 0.000000 33 H 2.987651 4.161772 0.000000 34 H 4.435530 4.999071 4.917496 0.000000 35 H 2.822259 7.126007 4.727874 3.497591 0.000000 36 H 7.843299 8.811888 8.542823 5.245350 5.211421 37 H 9.099601 8.383378 9.217214 5.628648 6.805510 38 H 10.991835 9.103711 10.832847 7.004678 8.928713 39 H 9.428034 7.388088 9.449326 5.000138 8.073206 40 H 7.128114 6.501734 7.550419 2.758986 5.623682 41 H 3.366856 5.163966 4.095523 3.167663 4.521611 42 H 3.386798 7.822890 4.648122 6.929939 6.061526 43 H 2.135388 7.906594 3.970813 6.557120 4.570429 44 H 2.817157 5.159665 2.705667 3.630508 2.567505 45 H 4.112119 4.598774 3.800785 2.535811 3.068472 46 H 4.260272 7.381397 6.168686 2.655956 3.061226 47 H 4.435389 8.581585 6.759706 3.899523 2.514259 48 H 3.079922 7.835952 5.637731 3.749929 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336704 0.000000 38 H 4.727130 2.458309 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746268 4.297257 4.956165 2.472959 0.000000 41 H 8.222493 8.794605 10.072378 7.344529 5.464489 42 H 11.094228 12.212377 13.882489 11.581777 9.514917 43 H 9.715158 11.120599 13.085370 11.535282 9.242372 44 H 5.988211 7.000925 8.947573 8.244593 6.076750 45 H 4.832394 5.444007 7.240905 6.600407 4.560046 46 H 5.819328 6.901121 8.477537 6.381328 4.040906 47 H 5.394074 7.007701 8.907843 7.553393 5.155201 48 H 6.714883 8.126434 9.937829 8.087007 5.700760 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977607 4.533253 0.000000 45 H 4.538869 7.175539 6.084900 1.772508 0.000000 46 H 3.518087 6.438942 6.085565 4.762007 4.407699 47 H 4.912422 6.912927 6.010022 4.911741 4.850896 48 H 3.563369 5.175711 4.578559 4.426069 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729798 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5410792616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986256815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000001 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3004 2531. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3288 3003. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000017 0.000001360 0.000000779 2 9 0.000000371 0.000001536 0.000001139 3 9 -0.000001053 0.000000118 -0.000000369 4 8 -0.000000364 -0.000000143 -0.000000176 5 7 0.000001166 -0.000000390 0.000000361 6 7 0.000001320 -0.000000852 0.000000042 7 7 0.000001555 -0.000000835 -0.000000048 8 7 -0.000000233 0.000000127 0.000000101 9 7 -0.000000232 -0.000002803 -0.000001700 10 6 0.000001400 -0.000001570 -0.000000062 11 6 0.000001497 -0.000000237 0.000000403 12 6 0.000000749 0.000000443 0.000000391 13 6 -0.000000046 0.000000284 0.000000192 14 6 -0.000000313 0.000000926 0.000000433 15 6 -0.000001200 0.000001210 0.000000195 16 6 -0.000000273 0.000000862 0.000000311 17 6 0.000000188 0.000000683 0.000000463 18 6 -0.000000185 0.000000221 0.000000080 19 6 -0.000000172 -0.000002408 -0.000001507 20 6 -0.000000120 -0.000000542 -0.000000366 21 6 0.000000272 -0.000000685 -0.000000249 22 6 0.000000365 -0.000001296 -0.000000649 23 6 -0.000000194 -0.000001774 -0.000001129 24 6 -0.000000529 -0.000001650 -0.000001012 25 6 -0.000000501 -0.000000965 -0.000000822 26 6 -0.000000179 0.000000629 0.000000279 27 6 -0.000000524 0.000000209 -0.000000069 28 6 -0.000000668 0.000000543 -0.000000083 29 6 -0.000000420 0.000001004 0.000000395 30 6 -0.000000155 0.000001423 0.000000833 31 6 -0.000000112 0.000001356 0.000000619 32 1 0.000001704 -0.000001846 -0.000000412 33 1 0.000001306 0.000000174 0.000000594 34 1 -0.000000258 -0.000000261 -0.000000243 35 1 -0.000000260 0.000001521 0.000000750 36 1 0.000000286 0.000000783 0.000000557 37 1 0.000000552 -0.000000300 0.000000027 38 1 0.000000562 -0.000001372 -0.000000605 39 1 -0.000000824 -0.000001966 -0.000001471 40 1 -0.000000780 -0.000000837 -0.000000843 41 1 -0.000000780 -0.000000174 -0.000000421 42 1 -0.000000593 0.000001161 0.000000433 43 1 0.000000042 0.000001843 0.000001117 44 1 0.000000992 0.000000643 0.000000848 45 1 0.000000960 0.000000108 0.000000505 46 1 -0.000001481 0.000000776 -0.000000169 47 1 -0.000001479 0.000001571 0.000000330 48 1 -0.000001373 0.000001390 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002803 RMS 0.000000896 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 0.000000273 RMS 0.000000068 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 159 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -1.61D-10 DEPred=-8.88D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 1 ITU= -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00070 0.00166 0.00342 0.00394 Eigenvalues --- 0.00431 0.00739 0.00930 0.01213 0.01324 Eigenvalues --- 0.01452 0.01537 0.01631 0.01741 0.01768 Eigenvalues --- 0.01861 0.01898 0.01998 0.02035 0.02096 Eigenvalues --- 0.02122 0.02179 0.02233 0.02280 0.02310 Eigenvalues --- 0.02347 0.02394 0.02489 0.02675 0.02787 Eigenvalues --- 0.03079 0.03338 0.03582 0.03903 0.04089 Eigenvalues --- 0.04168 0.04605 0.05046 0.05120 0.05355 Eigenvalues --- 0.05413 0.05798 0.06346 0.06667 0.06707 Eigenvalues --- 0.07126 0.07727 0.08081 0.08662 0.09866 Eigenvalues --- 0.11223 0.12108 0.12261 0.12636 0.12920 Eigenvalues --- 0.13739 0.13838 0.14240 0.14553 0.14814 Eigenvalues --- 0.15311 0.15562 0.15686 0.15748 0.15886 Eigenvalues --- 0.16272 0.17099 0.17206 0.18042 0.18343 Eigenvalues --- 0.19622 0.20084 0.20575 0.20971 0.21374 Eigenvalues --- 0.21801 0.22470 0.22497 0.22773 0.23466 Eigenvalues --- 0.23947 0.24403 0.24559 0.25190 0.25530 Eigenvalues --- 0.25883 0.26774 0.28123 0.28519 0.28823 Eigenvalues --- 0.29971 0.30965 0.31310 0.31716 0.32379 Eigenvalues --- 0.33120 0.33833 0.34124 0.34463 0.34774 Eigenvalues --- 0.34947 0.35147 0.35424 0.35502 0.35586 Eigenvalues --- 0.35602 0.35799 0.35933 0.36322 0.36427 Eigenvalues --- 0.36525 0.36883 0.37800 0.38064 0.39381 Eigenvalues --- 0.39747 0.40043 0.41452 0.42412 0.42924 Eigenvalues --- 0.43196 0.43787 0.44762 0.45361 0.46100 Eigenvalues --- 0.47054 0.48054 0.48125 0.49029 0.49424 Eigenvalues --- 0.49991 0.50981 0.52048 0.53408 0.58727 Eigenvalues --- 0.59364 0.64594 1.23611 Eigenvalue 1 is 9.12D-08 Eigenvector: D76 D75 D18 D17 D74 1 0.36314 0.27453 -0.23963 -0.22524 0.22025 D13 D19 D72 D2 D52 1 0.21626 -0.18997 -0.14519 0.14501 -0.13935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-2.66692197D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.37153 0.15746 -0.60056 -0.08680 0.15837 Iteration 1 RMS(Cart)= 0.00008554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00001 0.00001 2.56101 R4 2.53955 0.00000 0.00000 -0.00001 -0.00001 2.53954 R5 2.65229 0.00000 0.00000 -0.00001 -0.00001 2.65228 R6 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 -0.00001 -0.00001 2.49577 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19146 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 0.00001 0.00001 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00001 0.00001 2.95553 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71308 R33 2.64571 0.00000 0.00000 0.00001 0.00001 2.64572 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64360 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61947 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 -0.00001 -0.00001 2.63581 R45 2.61804 0.00000 0.00000 0.00001 0.00001 2.61805 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 -0.00001 -0.00001 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 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0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.674405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992117 7.926252 6.673695 2 9 0 -2.014833 10.809362 2.836347 3 9 0 2.403607 9.481304 -0.007273 4 8 0 1.073283 8.394682 4.462028 5 7 0 1.118719 11.163754 5.087838 6 7 0 2.143189 10.900573 5.930223 7 7 0 2.713949 12.533075 4.472710 8 7 0 -0.509879 7.358229 6.485042 9 7 0 3.787528 4.284809 11.983298 10 6 0 3.070913 11.746228 5.522267 11 6 0 1.479691 12.132191 4.227425 12 6 0 -0.105620 10.394800 5.142203 13 6 0 -0.065321 9.168598 4.189058 14 6 0 -1.364315 8.316354 4.369042 15 6 0 -1.369687 7.100423 3.431385 16 6 0 -1.497313 7.857302 5.797600 17 6 0 -2.208370 7.236661 8.038632 18 6 0 -0.889778 7.008696 7.764397 19 6 0 2.997289 4.747753 11.271931 20 6 0 0.110838 6.432143 8.681593 21 6 0 -0.107470 6.402921 10.064212 22 6 0 0.833267 5.848537 10.917175 23 6 0 2.017922 5.320084 10.391864 24 6 0 2.251865 5.352307 9.013005 25 6 0 1.301845 5.905502 8.168676 26 6 0 0.057821 9.653996 2.747335 27 6 0 1.183269 9.331018 1.991471 28 6 0 1.306176 9.807568 0.696417 29 6 0 0.343082 10.607210 0.103620 30 6 0 -0.785359 10.935858 0.846456 31 6 0 -0.906442 10.458281 2.140030 32 1 0 4.037413 11.801842 6.002618 33 1 0 0.820516 12.508891 3.458602 34 1 0 0.916273 7.957377 5.317621 35 1 0 -2.220470 8.952023 4.132468 36 1 0 -2.756614 7.023122 8.943985 37 1 0 -1.010520 6.831408 10.484940 38 1 0 0.659001 5.831265 11.986833 39 1 0 3.171081 4.943699 8.609140 40 1 0 1.477127 5.927209 7.099597 41 1 0 1.959031 8.713485 2.423643 42 1 0 0.474396 10.962782 -0.911058 43 1 0 -1.570743 11.558163 0.434492 44 1 0 -0.944901 11.045747 4.894983 45 1 0 -0.214925 10.059179 6.173891 46 1 0 -0.487795 6.482506 3.612474 47 1 0 -2.263920 6.495542 3.598401 48 1 0 -1.362065 7.422295 2.387628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898229 0.000000 3 F 8.727391 5.419642 0.000000 4 O 4.651707 4.243817 4.788022 0.000000 5 N 5.467662 3.874785 5.517402 2.839272 0.000000 6 N 5.980861 5.183583 6.110319 3.095123 1.352189 7 N 7.656784 5.292471 5.429536 4.451764 2.190476 8 N 2.553380 5.242917 7.426035 2.770058 4.368813 9 N 9.349630 12.645312 13.141255 8.990422 10.099000 10 C 7.257984 5.827237 6.012569 4.043204 2.083042 11 C 6.608421 3.987063 5.080697 3.766853 1.344798 12 C 4.095248 3.022239 5.800672 2.419282 1.446808 13 C 4.035217 2.884879 4.878789 1.403524 2.488052 14 C 2.848393 2.997902 5.891221 2.440628 3.845752 15 C 3.718447 3.811366 5.633002 2.950497 5.044468 16 C 1.733994 4.213254 7.179910 2.946268 4.275513 17 C 1.718385 6.313907 9.541768 4.990226 5.932855 18 C 2.539954 6.324278 8.795398 4.084141 5.335029 19 C 8.192656 11.533584 12.246608 7.960947 9.106981 20 C 3.986520 7.605618 9.489497 4.752114 6.026528 21 C 4.705032 8.677372 10.826668 6.061828 6.995239 22 C 6.079274 9.900568 11.619231 6.943298 7.893933 23 C 6.761462 10.172567 11.207432 6.745995 7.942904 24 C 6.292608 9.280909 9.921545 5.599687 7.103793 25 C 4.975591 7.967555 8.991461 4.470738 6.097074 26 C 5.263413 2.374592 3.622210 2.357373 2.980407 27 C 6.428875 3.623143 2.346655 2.644329 3.598691 28 C 7.598851 4.075781 1.343869 4.028686 4.599887 29 C 7.840726 3.615027 2.350686 4.942084 5.074819 30 C 6.919843 2.342493 3.607504 4.794214 4.654758 31 C 5.596010 1.355229 4.064704 3.683670 3.645345 32 H 8.055113 6.902172 6.646278 4.771607 3.124541 33 H 6.773003 3.363748 4.866698 4.242343 2.133712 34 H 4.137079 4.783505 5.734894 0.973615 3.220968 35 H 2.847013 2.274186 6.228939 3.356792 4.117605 36 H 2.454653 7.224202 10.620525 6.052869 6.858054 37 H 4.432945 8.679502 11.347455 6.562129 7.240966 38 H 6.778574 10.754638 12.658001 7.960240 8.731718 39 H 7.115235 9.727530 9.768390 5.788659 7.436453 40 H 4.914439 7.362370 7.999847 3.634320 5.621123 41 H 6.572408 4.511609 2.587768 2.245261 3.715895 42 H 8.875004 4.501426 2.594891 5.985303 6.036745 43 H 7.357903 2.554765 4.505992 5.763639 5.389100 44 H 4.133540 2.332084 6.139389 3.359861 2.075969 45 H 3.537227 3.865442 6.737762 2.713025 2.044065 46 H 4.210357 4.653590 5.518656 2.610579 5.164462 47 H 3.469098 4.387689 6.610709 3.935672 5.954232 48 H 4.613178 3.478459 4.914810 3.343590 5.238696 6 7 8 9 10 6 N 0.000000 7 N 2.261676 0.000000 8 N 4.460358 6.420403 0.000000 9 N 9.116573 11.206936 7.625250 0.000000 10 C 1.319937 1.359457 5.744871 9.896022 0.000000 11 C 2.203777 1.320707 5.643220 11.272138 2.087479 12 C 2.435965 3.601446 3.344757 9.964396 3.472920 13 C 3.302864 4.373158 2.957467 9.972263 4.272890 14 C 4.627965 5.867173 2.474979 10.038513 5.724090 15 C 5.746793 6.875620 3.182853 10.375922 6.758270 16 C 4.746824 6.430624 1.302565 8.885669 6.005684 17 C 6.066770 8.062074 2.305058 7.760452 7.385060 18 C 5.264009 7.371623 1.379582 6.862644 6.569507 19 C 8.192712 10.340258 6.482987 1.159672 9.057744 20 C 5.627375 7.855715 2.463282 5.387982 6.854406 21 C 6.510315 8.763795 3.726258 4.831180 7.699501 22 C 7.218632 9.473708 4.871038 3.508493 8.300292 23 C 7.145893 9.356713 5.080065 2.595374 8.131242 24 C 6.348119 8.508304 4.247535 3.510050 7.330643 25 C 5.537984 7.718739 2.868342 4.832867 6.651854 26 C 4.004184 4.280307 4.423039 11.315560 4.599609 27 C 4.347266 4.330439 5.191419 11.492738 4.675785 28 C 5.411837 4.865244 6.542591 12.808266 5.491951 29 C 6.105387 5.330939 7.211516 13.891138 6.172533 30 C 5.867054 5.286395 6.683485 13.754163 6.114797 31 C 4.884817 4.780523 5.352262 12.531362 5.377517 32 H 2.098955 2.151019 6.376229 9.609202 1.080719 33 H 3.231882 2.148043 6.120343 12.211025 3.147166 34 H 3.247000 4.988239 1.937978 8.134071 4.363455 35 H 5.105908 6.106406 3.316762 10.932268 6.143115 36 H 6.937251 8.959852 3.347614 7.717614 8.244753 37 H 6.873822 9.084470 4.065386 5.634847 8.089603 38 H 8.036368 10.276143 5.828173 3.489873 9.088163 39 H 6.611921 8.655498 4.887863 3.492720 7.470824 40 H 5.152225 7.215797 2.524616 5.646767 6.236113 41 H 4.136832 4.399755 4.942388 10.693156 4.476079 42 H 7.042149 6.038739 8.286367 14.894179 6.981644 43 H 6.665492 5.967935 7.441373 14.662458 6.889542 44 H 3.260230 3.972109 4.039222 10.878896 4.124430 45 H 2.515555 4.194340 2.734765 9.116589 3.750664 46 H 5.640333 6.899316 3.003169 9.652925 6.634642 47 H 6.653143 7.873717 3.486200 10.574208 7.728610 48 H 6.077434 6.861599 4.185586 11.333094 6.940724 11 12 13 14 15 11 C 0.000000 12 C 2.523600 0.000000 13 C 3.342367 1.553602 0.000000 14 C 4.761201 2.549907 1.564001 0.000000 15 C 5.837064 3.921438 2.559841 1.535486 0.000000 16 C 5.440834 2.967364 2.521410 1.506385 2.487595 17 C 7.217569 4.773332 4.810848 3.917149 4.684941 18 C 6.661438 4.353907 4.257694 3.669276 4.360472 19 C 10.317853 8.893298 8.893287 8.911138 9.277914 20 C 7.362330 5.317592 5.263277 4.931979 5.495746 21 C 8.331368 6.337292 6.493703 6.138065 6.787789 22 C 9.200811 7.409475 7.556310 7.334680 7.902991 23 C 9.202977 7.604019 7.591163 7.529378 7.943158 24 C 8.334558 6.779940 6.572967 6.590047 6.879392 25 C 7.371346 5.594130 5.324876 5.230472 5.568379 26 C 3.217736 2.512149 1.526217 2.538048 3.004403 27 C 3.596377 3.566508 2.532735 3.629404 3.683272 28 C 4.231075 4.701386 3.806288 4.779479 4.687103 29 C 4.541279 5.062981 4.350540 5.133912 5.128855 30 C 4.241770 4.382720 3.848980 4.427822 4.661959 31 C 3.585083 3.107795 2.563061 3.125059 3.627314 32 H 3.130876 4.459239 5.201481 6.632938 7.612576 33 H 1.080511 2.856855 3.532114 4.814535 5.835174 34 H 4.351440 2.648786 1.924640 2.495946 3.085104 35 H 4.879926 2.752046 2.166743 1.092266 2.154941 36 H 8.142162 5.731450 5.869877 4.953892 5.684918 37 H 8.570644 6.485480 6.781887 6.303526 7.067815 38 H 10.029138 8.261928 8.512798 8.264394 8.883806 39 H 8.586887 7.243681 6.918178 7.065624 7.216590 40 H 6.837483 5.127947 4.621362 4.608441 4.789212 41 H 3.894990 3.805283 2.724302 3.871295 3.833781 42 H 5.364899 6.107453 5.433375 6.185781 6.097152 43 H 4.901122 5.065821 4.698199 5.102217 5.375243 44 H 2.739460 1.090523 2.189904 2.811068 4.229437 45 H 3.310261 1.090398 2.180614 2.759712 4.196313 46 H 6.013992 4.218077 2.779573 2.168797 1.091947 47 H 6.795742 4.716545 3.511117 2.172219 1.092442 48 H 5.800306 4.242891 2.824229 2.173787 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226549 1.365964 0.000000 19 C 7.735569 6.614210 5.702977 0.000000 20 C 3.596476 2.537592 1.474752 4.228312 0.000000 21 C 4.717082 3.035107 2.503620 3.719905 1.400053 22 C 5.973004 4.411854 3.775561 2.453685 2.420811 23 C 6.316771 5.203125 4.267283 1.435702 2.792610 24 C 5.538065 4.939017 3.764647 2.454361 2.420719 25 C 4.155335 3.756396 2.486703 3.720901 1.399619 26 C 3.866609 6.243152 5.750345 10.265497 6.752670 27 C 4.883030 7.242769 6.558764 10.508279 7.369621 28 C 6.138824 8.536376 7.912790 11.844961 8.751306 29 C 6.585625 8.990824 8.553172 12.888337 9.542889 30 C 5.873518 8.211968 7.955590 12.700063 9.081629 31 C 4.526814 6.845974 6.597986 11.456040 7.748334 32 H 6.799605 7.999753 7.096149 8.866098 7.171371 33 H 5.699169 7.612308 7.191461 11.225939 8.044261 34 H 2.462883 4.205559 3.185676 7.077155 3.780393 35 H 2.119915 4.266232 4.328761 9.791468 5.699064 36 H 3.490191 1.079738 2.208328 6.610902 2.939453 37 H 4.822922 2.753816 2.728986 4.585139 2.160768 38 H 6.860110 5.077917 4.649088 2.674448 3.403843 39 H 6.179622 5.875512 4.633398 2.675641 3.403792 40 H 3.777267 4.022355 2.685854 4.594604 2.150445 41 H 4.905400 7.146772 6.288535 9.751780 6.912473 42 H 7.650996 10.058735 9.631162 13.907436 10.614980 43 H 6.516494 8.769543 8.653836 13.590389 9.854870 44 H 3.359473 5.097844 4.953216 9.791376 6.061215 45 H 2.575728 3.926537 3.505793 8.032408 4.421547 46 H 2.771997 4.808326 4.204394 8.592000 5.104592 47 H 2.697880 4.501999 4.416687 9.466686 5.610912 48 H 3.440266 5.717039 5.413295 10.251243 6.539406 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407734 1.399507 0.000000 24 C 2.788420 2.425805 1.398935 0.000000 25 C 2.413846 2.788737 2.407912 1.386165 0.000000 26 C 8.008339 9.045944 9.003533 7.910561 6.707439 27 C 8.683830 9.587407 9.346167 8.140884 7.064424 28 C 10.067055 10.970937 10.707277 9.482053 8.429757 29 C 10.820926 11.824475 11.687889 10.518298 9.384584 30 C 10.294371 11.398252 11.424102 10.348589 9.125558 31 C 8.937391 10.065515 10.151144 9.125988 7.870763 32 H 7.926219 8.358305 8.084368 7.338059 6.851421 33 H 9.043125 9.999539 10.058968 9.171524 8.125344 34 H 5.098481 5.984071 5.823820 4.714452 3.533748 35 H 6.793252 8.061587 8.386596 7.535210 6.162709 36 H 2.942366 4.261498 5.271895 5.280270 4.280335 37 H 1.084487 2.133638 3.385885 3.872659 3.401384 38 H 2.147263 1.083898 2.156825 3.407384 3.872606 39 H 3.872397 3.407511 2.156281 1.083985 2.147816 40 H 3.395025 3.872292 3.391177 2.142864 1.083571 41 H 8.245449 9.034122 8.660900 7.402903 6.428225 42 H 11.899052 12.891523 12.727079 11.537930 10.426040 43 H 11.020399 12.176441 12.285821 11.256814 10.001097 44 H 6.998432 8.151053 8.472144 7.719629 6.495156 45 H 5.339884 6.428604 6.725765 6.024970 4.851061 46 H 6.463428 7.450220 7.320517 6.160262 4.928968 47 H 6.816565 7.973433 8.115849 7.142636 5.826684 48 H 7.844939 8.947031 8.939317 7.825661 6.543516 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405877 1.385414 0.000000 29 C 2.824752 2.428695 1.385057 0.000000 30 C 2.442839 2.786048 2.381190 1.390394 0.000000 31 C 1.394811 2.379008 2.720868 2.393837 1.384223 32 H 5.572008 5.508214 6.292262 7.062111 7.113021 33 H 3.039412 3.518940 3.893928 3.885903 3.446240 34 H 3.197159 3.608525 4.993071 5.876731 5.635443 35 H 2.757167 4.038929 4.997563 5.054014 4.097929 36 H 7.296643 8.317843 9.606341 10.030247 9.206808 37 H 8.305353 9.121391 10.489986 11.129273 10.478434 38 H 10.017135 10.603320 11.987632 12.810940 12.339005 39 H 8.138798 8.184956 9.473451 10.602678 10.574433 40 H 5.903012 6.145341 7.489134 8.493065 8.325093 41 H 2.145679 1.081632 2.146287 3.402938 3.867575 42 H 3.907722 3.404383 2.147172 1.083164 2.162536 43 H 3.409885 3.868971 3.377847 2.162525 1.083423 44 H 2.748602 3.987453 4.922235 4.980801 4.053159 45 H 3.461191 4.469653 5.690323 6.120449 5.429136 46 H 3.332343 3.678876 4.772605 5.478649 5.250880 47 H 4.011313 4.743971 5.668917 5.992977 5.429158 48 H 2.669449 3.206071 3.958439 4.274097 3.879810 31 32 33 34 35 31 C 0.000000 32 H 6.416109 0.000000 33 H 2.987644 4.161774 0.000000 34 H 4.435527 4.999065 4.917458 0.000000 35 H 2.822285 7.126012 4.727896 3.497581 0.000000 36 H 7.843294 8.811731 8.542771 5.245326 5.211411 37 H 9.099592 8.383201 9.217154 5.628634 6.805505 38 H 10.991788 9.103421 10.832704 7.004636 8.928692 39 H 9.427947 7.387734 9.449091 5.000050 8.073170 40 H 7.128065 6.501518 7.550265 2.758908 5.623663 41 H 3.366851 5.163980 4.095419 3.167673 4.521639 42 H 3.386793 7.822917 4.648029 6.929946 6.061568 43 H 2.135391 7.906632 3.970799 6.557123 4.570463 44 H 2.817155 5.159651 2.705675 3.630512 2.567525 45 H 4.112118 4.598760 3.800792 2.535819 3.068455 46 H 4.260299 7.381439 6.168684 2.655970 3.061221 47 H 4.435414 8.581602 6.759709 3.899527 2.514243 48 H 3.079953 7.836004 5.637739 3.749933 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336694 0.000000 38 H 4.727142 2.458306 0.000000 39 H 6.290761 4.956597 4.301991 0.000000 40 H 4.746299 4.297268 4.956169 2.472952 0.000000 41 H 8.222500 8.794599 10.072332 7.344435 5.464440 42 H 11.094242 12.212370 13.882439 11.581693 9.514885 43 H 9.715161 11.120592 13.085323 11.535202 9.242336 44 H 5.988174 7.000898 8.947494 8.244468 6.076674 45 H 4.832312 5.443953 7.240808 6.600273 4.559950 46 H 5.819348 6.901142 8.477567 6.381376 4.040952 47 H 5.394104 7.007727 8.907891 7.553473 5.155270 48 H 6.714903 8.126450 9.937847 8.087030 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950578 2.519440 0.000000 44 H 4.469876 5.977575 4.533236 0.000000 45 H 4.538870 7.175525 6.084891 1.772508 0.000000 46 H 3.518174 6.439023 6.085609 4.762031 4.407709 47 H 4.912499 6.913019 6.010070 4.911752 4.850880 48 H 3.563446 5.175806 4.578612 4.426088 4.754458 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774204 1.771492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321902 0.0729816 0.0655232 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5479073399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5054536047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000076 -0.000009 0.000014 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 6.00D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3043 2471. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000001551 0.000001806 -0.000000910 2 9 0.000000968 -0.000000364 0.000001034 3 9 0.000000582 -0.000000397 -0.000001072 4 8 0.000001311 -0.000003434 0.000001911 5 7 0.000001007 -0.000005674 0.000000105 6 7 -0.000000959 0.000001269 -0.000000550 7 7 0.000006619 0.000002966 -0.000000217 8 7 -0.000003064 0.000000924 0.000000239 9 7 0.000003550 -0.000006010 0.000002688 10 6 0.000001491 -0.000001827 -0.000000872 11 6 -0.000000668 -0.000003260 0.000006434 12 6 0.000003126 0.000003519 0.000000017 13 6 -0.000003946 0.000002308 0.000005755 14 6 -0.000001207 -0.000000883 0.000001170 15 6 -0.000000406 0.000001246 -0.000000756 16 6 0.000000429 0.000001854 -0.000000068 17 6 0.000000239 -0.000000206 -0.000001366 18 6 0.000000140 -0.000000127 0.000003477 19 6 -0.000005142 0.000002313 -0.000006329 20 6 -0.000000320 -0.000000142 0.000002442 21 6 0.000001481 -0.000000629 -0.000002264 22 6 0.000002336 -0.000004111 -0.000002266 23 6 -0.000000747 -0.000002382 0.000003264 24 6 -0.000000266 -0.000001552 -0.000000270 25 6 -0.000001684 -0.000000979 -0.000002485 26 6 0.000000394 0.000000534 -0.000000621 27 6 0.000002437 -0.000000589 -0.000004833 28 6 -0.000004826 0.000000925 0.000003731 29 6 0.000000702 0.000000386 -0.000000494 30 6 0.000002341 0.000001692 -0.000001698 31 6 -0.000005246 0.000004839 0.000003271 32 1 0.000001618 -0.000002178 -0.000001551 33 1 0.000000713 0.000000880 -0.000002113 34 1 0.000000376 0.000001317 -0.000002852 35 1 -0.000001030 0.000003708 -0.000000424 36 1 0.000001594 0.000000677 0.000000501 37 1 0.000000888 -0.000000309 -0.000000877 38 1 0.000001341 -0.000001086 -0.000001466 39 1 -0.000001167 -0.000002144 -0.000001443 40 1 -0.000001392 -0.000000160 -0.000000716 41 1 -0.000001091 -0.000000042 -0.000000175 42 1 -0.000000618 0.000000734 0.000001049 43 1 -0.000000007 0.000001253 0.000001957 44 1 -0.000000804 -0.000000484 0.000000244 45 1 0.000001052 -0.000000162 -0.000000925 46 1 -0.000001475 0.000000749 -0.000000133 47 1 -0.000000811 0.000001987 0.000000029 48 1 -0.000001412 0.000001246 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000002220 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 0.000006539 RMS 0.000001130 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 160 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 9.32D-10 DEPred=-1.67D-11 R=-5.56D+01 Trust test=-5.56D+01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00087 0.00277 0.00375 0.00406 Eigenvalues --- 0.00520 0.00647 0.00701 0.01054 0.01101 Eigenvalues --- 0.01273 0.01513 0.01583 0.01632 0.01756 Eigenvalues --- 0.01820 0.01843 0.01921 0.01983 0.02102 Eigenvalues --- 0.02126 0.02166 0.02195 0.02258 0.02290 Eigenvalues --- 0.02317 0.02364 0.02515 0.02554 0.02644 Eigenvalues --- 0.02886 0.03489 0.03566 0.03815 0.03899 Eigenvalues --- 0.04239 0.04408 0.04648 0.05075 0.05170 Eigenvalues --- 0.05404 0.05460 0.05665 0.06297 0.06547 Eigenvalues --- 0.07014 0.07408 0.07907 0.07980 0.09985 Eigenvalues --- 0.10963 0.12063 0.12546 0.12927 0.13120 Eigenvalues --- 0.13520 0.13767 0.14232 0.14581 0.14751 Eigenvalues --- 0.15065 0.15433 0.15542 0.15632 0.15765 Eigenvalues --- 0.15928 0.16553 0.16966 0.17864 0.19080 Eigenvalues --- 0.19529 0.19878 0.20222 0.20678 0.20997 Eigenvalues --- 0.21556 0.21723 0.22210 0.22823 0.22957 Eigenvalues --- 0.23487 0.24223 0.25004 0.25239 0.25259 Eigenvalues --- 0.26396 0.27048 0.28049 0.28643 0.29297 Eigenvalues --- 0.30142 0.30745 0.31340 0.31615 0.31887 Eigenvalues --- 0.32714 0.33618 0.33834 0.34197 0.34339 Eigenvalues --- 0.34984 0.35060 0.35187 0.35501 0.35579 Eigenvalues --- 0.35607 0.35769 0.35868 0.36076 0.36578 Eigenvalues --- 0.36717 0.36757 0.37512 0.38044 0.39048 Eigenvalues --- 0.39751 0.40563 0.41758 0.42581 0.42914 Eigenvalues --- 0.43425 0.43539 0.44218 0.44642 0.45880 Eigenvalues --- 0.46984 0.47198 0.48076 0.48303 0.49224 Eigenvalues --- 0.49954 0.51129 0.51205 0.52647 0.57571 Eigenvalues --- 0.59337 0.63884 1.25930 Eigenvalue 1 is 3.22D-07 Eigenvector: D63 D16 D57 D15 D67 1 0.21984 0.21366 0.21175 0.20999 0.20365 D58 D64 D65 D68 D59 1 0.19740 0.19190 0.18247 0.17571 0.17409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-5.77055131D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01343 0.45036 0.07624 0.42749 0.03248 Iteration 1 RMS(Cart)= 0.00008046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 -0.00001 2.56101 R4 2.53954 0.00000 0.00001 0.00000 0.00001 2.53955 R5 2.65228 0.00000 0.00001 0.00000 0.00001 2.65229 R6 1.83987 0.00000 -0.00001 0.00000 -0.00001 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 -0.00001 0.00000 0.00000 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49577 0.00000 0.00001 0.00000 0.00001 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19146 0.00001 0.00000 0.00000 0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 -0.00001 0.00000 -0.00001 2.95553 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64572 0.00000 -0.00001 0.00000 -0.00001 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64469 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61947 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00001 0.00000 0.00000 2.63582 R45 2.61805 0.00000 -0.00001 0.00000 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61580 0.00000 0.00001 0.00000 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A5 2.25742 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 -0.00001 0.00000 -0.00001 1.78552 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92902 0.00000 0.00001 0.00000 0.00001 1.92903 A13 2.14427 0.00000 0.00001 0.00000 0.00001 2.14428 A14 2.20987 0.00000 -0.00001 0.00000 -0.00001 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90234 0.00000 0.00002 0.00000 0.00002 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85873 A18 1.93051 0.00000 -0.00001 0.00000 -0.00001 1.93050 A19 1.91786 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91445 0.00000 0.00000 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3.13905 D87 -3.11542 0.00000 0.00001 0.00000 0.00001 -3.11541 D88 0.01638 0.00000 -0.00001 0.00000 -0.00001 0.01636 D89 3.13874 0.00000 -0.00001 0.00000 -0.00001 3.13873 D90 0.00097 0.00000 -0.00001 0.00000 -0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00001 0.00693 D92 -3.13085 0.00000 0.00001 0.00000 0.00001 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00208 0.00000 0.00001 0.00000 0.00001 0.00208 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13873 0.00000 0.00000 0.00000 -0.00001 3.13872 D100 0.00314 0.00000 -0.00001 0.00000 -0.00001 0.00313 D101 -3.10885 0.00000 -0.00002 0.00000 -0.00002 -3.10886 D102 0.02628 0.00000 -0.00002 0.00000 -0.00002 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 -0.00001 0.00000 0.00000 -0.02329 D106 3.10757 0.00000 0.00002 0.00000 0.00002 3.10759 D107 -3.13276 0.00000 -0.00003 0.00000 -0.00003 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D119 -3.14014 0.00000 -0.00001 0.00000 -0.00001 -3.14014 D120 0.00049 0.00000 0.00001 0.00000 0.00001 0.00050 D121 3.13196 0.00000 0.00003 0.00000 0.00003 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00868 D124 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-8.281298D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926242 6.673693 2 9 0 -2.014840 10.809354 2.836352 3 9 0 2.403566 9.481240 -0.007302 4 8 0 1.073324 8.394745 4.462050 5 7 0 1.118719 11.163835 5.087797 6 7 0 2.143225 10.900678 5.930143 7 7 0 2.713889 12.533219 4.472630 8 7 0 -0.509836 7.358276 6.485078 9 7 0 3.787393 4.284613 11.983376 10 6 0 3.070913 11.746360 5.522158 11 6 0 1.479629 12.132299 4.227393 12 6 0 -0.105604 10.394862 5.142201 13 6 0 -0.065296 9.168647 4.189080 14 6 0 -1.364273 8.316384 4.369067 15 6 0 -1.369606 7.100449 3.431412 16 6 0 -1.497268 7.857337 5.797625 17 6 0 -2.208351 7.236637 8.038629 18 6 0 -0.889749 7.008708 7.764421 19 6 0 2.997205 4.747602 11.271977 20 6 0 0.110850 6.432129 8.681619 21 6 0 -0.107465 6.402904 10.064233 22 6 0 0.833242 5.848469 10.917197 23 6 0 2.017877 5.319974 10.391897 24 6 0 2.251830 5.352201 9.013038 25 6 0 1.301838 5.905443 8.168705 26 6 0 0.057830 9.654019 2.747343 27 6 0 1.183266 9.331017 1.991466 28 6 0 1.306144 9.807526 0.696399 29 6 0 0.343040 10.607145 0.103592 30 6 0 -0.785387 10.935816 0.846438 31 6 0 -0.906452 10.458282 2.140032 32 1 0 4.037437 11.801982 6.002459 33 1 0 0.820423 12.508983 3.458582 34 1 0 0.916331 7.957455 5.317649 35 1 0 -2.220435 8.952045 4.132477 36 1 0 -2.756597 7.023068 8.943973 37 1 0 -1.010498 6.831429 10.484953 38 1 0 0.658974 5.831206 11.986853 39 1 0 3.171028 4.943554 8.609174 40 1 0 1.477123 5.927158 7.099626 41 1 0 1.959035 8.713498 2.423645 42 1 0 0.474334 10.962679 -0.911100 43 1 0 -1.570787 11.558097 0.434469 44 1 0 -0.944912 11.045775 4.894982 45 1 0 -0.214883 10.059250 6.173893 46 1 0 -0.487697 6.482560 3.612509 47 1 0 -2.263822 6.495542 3.598424 48 1 0 -1.361989 7.422317 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898217 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651711 4.243818 4.788019 0.000000 5 N 5.467705 3.874772 5.517427 2.839274 0.000000 6 N 5.980933 5.183570 6.110306 3.095107 1.352187 7 N 7.656832 5.292447 5.429610 4.451801 2.190482 8 N 2.553376 5.242917 7.426028 2.770073 4.368852 9 N 9.349627 12.645402 13.141395 8.990534 10.099233 10 C 7.258050 5.827214 6.012575 4.043206 2.083042 11 C 6.608444 3.987040 5.080789 3.766890 1.344796 12 C 4.095282 3.022239 5.800691 2.419286 1.446805 13 C 4.035216 2.884877 4.878793 1.403529 2.488043 14 C 2.848383 2.997891 5.891189 2.440629 3.845751 15 C 3.718434 3.811351 5.632917 2.950478 5.044450 16 C 1.733991 4.213244 7.179885 2.946271 4.275532 17 C 1.718385 6.313909 9.541752 4.990243 5.932932 18 C 2.539956 6.324287 8.795398 4.084166 5.335104 19 C 8.192654 11.533655 12.246708 7.961034 9.107185 20 C 3.986522 7.605643 9.489519 4.752155 6.026640 21 C 4.705036 8.677393 10.826691 6.061860 6.995348 22 C 6.079277 9.900606 11.619278 6.943348 7.894080 23 C 6.761465 10.172628 11.207507 6.746071 7.943089 24 C 6.292605 9.280972 9.921619 5.599772 7.103981 25 C 4.975588 7.967603 8.991508 4.470809 6.097229 26 C 5.263405 2.374591 3.622209 2.357376 2.980395 27 C 6.428857 3.623147 2.346651 2.644330 3.598702 28 C 7.598819 4.075782 1.343872 4.028683 4.599901 29 C 7.840697 3.615033 2.350686 4.942083 5.074829 30 C 6.919823 2.342500 3.607504 4.794215 4.654755 31 C 5.595996 1.355226 4.064711 3.683675 3.645332 32 H 8.055192 6.902145 6.646248 4.771592 3.124540 33 H 6.773011 3.363722 4.866819 4.242389 2.133716 34 H 4.137094 4.783506 5.734884 0.973612 3.220972 35 H 2.847014 2.274161 6.228901 3.356792 4.117597 36 H 2.454659 7.224209 10.620509 6.052886 6.858142 37 H 4.432946 8.679499 11.347456 6.562137 7.241036 38 H 6.778576 10.754670 12.658046 7.960282 8.731854 39 H 7.115230 9.727606 9.768482 5.788758 7.436663 40 H 4.914426 7.362415 7.999889 3.634397 5.621271 41 H 6.572387 4.511610 2.587767 2.245258 3.715910 42 H 8.874971 4.501433 2.594889 5.985300 6.036760 43 H 7.357878 2.554768 4.505993 5.763638 5.389096 44 H 4.133548 2.332080 6.139419 3.359861 2.075980 45 H 3.537284 3.865447 6.737770 2.713017 2.044066 46 H 4.210348 4.653572 5.518561 2.610547 5.164434 47 H 3.469084 4.387678 6.610610 3.935653 5.954223 48 H 4.613163 3.478443 4.914711 3.343573 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460415 6.420466 0.000000 9 N 9.116865 11.207284 7.625277 0.000000 10 C 1.319937 1.359457 5.744934 9.896381 0.000000 11 C 2.203772 1.320711 5.643263 11.272410 2.087475 12 C 2.435967 3.601449 3.344784 9.964549 3.472920 13 C 3.302847 4.373170 2.957476 9.972364 4.272881 14 C 4.627967 5.867182 2.474983 10.038553 5.724092 15 C 5.746771 6.875613 3.182853 10.375917 6.758248 16 C 4.746860 6.430655 1.302565 8.885691 6.005719 17 C 6.066888 8.062170 2.305054 7.760439 7.385178 18 C 5.264118 7.371724 1.379584 6.862647 6.569622 19 C 8.192974 10.340562 6.483005 1.159674 9.058061 20 C 5.627531 7.855871 2.463289 5.387985 6.854577 21 C 6.510474 8.763950 3.726256 4.831168 7.699679 22 C 7.218835 9.473920 4.871042 3.508474 8.300526 23 C 7.146133 9.356979 5.080082 2.595374 8.131524 24 C 6.348357 8.508574 4.247554 3.510072 7.330922 25 C 5.538183 7.718956 2.868359 4.832886 6.652079 26 C 4.004154 4.280310 4.423047 11.315673 4.599583 27 C 4.347245 4.330483 5.191421 11.492865 4.675777 28 C 5.411818 4.865293 6.542585 12.808396 5.491944 29 C 6.105369 5.330964 7.211513 13.891265 6.172517 30 C 5.867032 5.286388 6.683486 13.754279 6.114768 31 C 4.884791 4.780507 5.352267 12.531471 5.377486 32 H 2.098956 2.151015 6.376295 9.609616 1.080718 33 H 3.231882 2.148044 6.120380 12.211276 3.147164 34 H 3.246996 4.988275 1.938003 8.134167 4.363468 35 H 5.105910 6.106396 3.316773 10.932316 6.143109 36 H 6.937384 8.959960 3.347606 7.717572 8.244888 37 H 6.873941 9.084575 4.065370 5.634829 8.089735 38 H 8.036560 10.276342 5.828172 3.489838 9.088387 39 H 6.612179 8.655807 4.887885 3.492756 7.471136 40 H 5.152406 7.216006 2.524633 5.646797 6.236320 41 H 4.136811 4.399819 4.942387 10.693286 4.476082 42 H 7.042134 6.038771 8.286360 14.894309 6.981632 43 H 6.665472 5.967919 7.441370 14.662568 6.889514 44 H 3.260246 3.972115 4.039226 10.879032 4.124442 45 H 2.515570 4.194345 2.734793 9.116729 3.750674 46 H 5.640297 6.899307 3.003168 9.652915 6.634611 47 H 6.653135 7.873715 3.486194 10.574158 7.728599 48 H 6.077396 6.861576 4.185588 11.333101 6.940683 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342379 1.553597 0.000000 14 C 4.761203 2.549912 1.563998 0.000000 15 C 5.837057 3.921435 2.559829 1.535487 0.000000 16 C 5.440850 2.967380 2.521407 1.506383 2.487597 17 C 7.217633 4.773388 4.810860 3.917143 4.684921 18 C 6.661510 4.353959 4.257713 3.669281 4.360464 19 C 10.318089 8.893431 8.893367 8.911165 9.277897 20 C 7.362447 5.317667 5.263313 4.931989 5.495732 21 C 8.331479 6.337360 6.493730 6.138069 6.787774 22 C 9.200968 7.409568 7.556355 7.334691 7.902972 23 C 9.203184 7.604141 7.591234 7.529402 7.943140 24 C 8.334773 6.780067 6.573044 6.590073 6.879369 25 C 7.371519 5.594238 5.324939 5.230491 5.568356 26 C 3.217752 2.512151 1.526222 2.538038 3.004371 27 C 3.596441 3.566522 2.532742 3.629383 3.683210 28 C 4.231145 4.701399 3.806289 4.779448 4.687025 29 C 4.541328 5.062996 4.350544 5.133885 5.128787 30 C 4.241783 4.382729 3.848983 4.427803 4.661914 31 C 3.585078 3.107796 2.563064 3.125047 3.627287 32 H 3.130872 4.459240 5.201463 6.632936 7.612543 33 H 1.080514 2.856852 3.532134 4.814537 5.835170 34 H 4.351470 2.648789 1.924642 2.495956 3.085102 35 H 4.879908 2.752050 2.166736 1.092269 2.154949 36 H 8.142234 5.731512 5.869890 4.953887 5.684897 37 H 8.570707 6.485514 6.781889 6.303516 7.067798 38 H 10.029281 8.262010 8.512834 8.264400 8.883788 39 H 8.587136 7.243823 6.918268 7.065653 7.216562 40 H 6.837654 5.128052 4.621427 4.608458 4.789182 41 H 3.895066 3.805293 2.724305 3.871272 3.833715 42 H 5.364955 6.107471 5.433378 6.185751 6.097077 43 H 4.901123 5.065828 4.698199 5.102196 5.375199 44 H 2.739454 1.090524 2.189892 2.811054 4.229420 45 H 3.310252 1.090397 2.180603 2.759724 4.196318 46 H 6.013984 4.218063 2.779554 2.168796 1.091947 47 H 6.795738 4.716550 3.511108 2.172221 1.092441 48 H 5.800290 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365962 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228312 0.000000 21 C 4.717082 3.035112 2.503617 3.719898 1.400048 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316786 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939007 3.764649 2.454369 2.420719 25 C 4.155346 3.756385 2.486704 3.720909 1.399619 26 C 3.866603 6.243159 5.750361 10.265585 6.752705 27 C 4.883016 7.242768 6.558775 10.508375 7.369653 28 C 6.138800 8.536363 7.912792 11.845057 8.751330 29 C 6.585605 8.990814 8.553176 12.888431 9.542915 30 C 5.873505 8.211965 7.955599 12.700151 9.081657 31 C 4.526805 6.845975 6.597999 11.456125 7.748365 32 H 6.799643 7.999890 7.096277 8.866463 7.171562 33 H 5.699177 7.612354 7.191520 11.226154 8.044362 34 H 2.462896 4.205585 3.185708 7.077232 3.780438 35 H 2.119923 4.266239 4.328776 9.791504 5.699084 36 H 3.490189 1.079737 2.208318 6.610869 2.939438 37 H 4.822912 2.753824 2.728975 4.585131 2.160759 38 H 6.860112 5.077919 4.649085 2.674429 3.403839 39 H 6.179638 5.875498 4.633399 2.675656 3.403791 40 H 3.777274 4.022336 2.685849 4.594618 2.150442 41 H 4.905383 7.146767 6.288543 9.751877 6.912501 42 H 7.650971 10.058720 9.631162 13.907531 10.615002 43 H 6.516477 8.769536 8.653840 13.590473 9.854894 44 H 3.359464 5.097875 4.953244 9.791493 6.061269 45 H 2.575754 3.926614 3.505856 8.032532 4.421629 46 H 2.771999 4.808308 4.204385 8.591977 5.104574 47 H 2.697884 4.501969 4.416667 9.466631 5.610879 48 H 3.440268 5.717020 5.413289 10.251236 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788734 2.407918 1.386167 0.000000 26 C 8.008367 9.045993 9.003607 7.910639 6.707499 27 C 8.683858 9.587457 9.346244 8.140963 7.064482 28 C 10.067078 10.970984 10.707351 9.482127 8.429806 29 C 10.820950 11.824523 11.687963 10.518372 9.384633 30 C 10.294397 11.398300 11.424174 10.348662 9.125610 31 C 8.937417 10.065561 10.151215 9.126062 7.870818 32 H 7.926428 8.358578 8.084690 7.338368 6.851664 33 H 9.043218 9.999677 10.059154 9.171719 8.125500 34 H 5.098513 5.984117 5.823890 4.714531 3.533821 35 H 6.793268 8.061609 8.386630 7.535244 6.162737 36 H 2.942361 4.261483 5.271870 5.280238 4.280307 37 H 1.084486 2.133641 3.385885 3.872653 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872391 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872289 3.391185 2.142870 1.083571 41 H 8.245474 9.034170 8.660976 7.402982 6.428281 42 H 11.899074 12.891570 12.727151 11.538001 10.426086 43 H 11.020421 12.176485 12.285888 11.256882 10.001144 44 H 6.998480 8.151128 8.472248 7.719736 6.495241 45 H 5.339958 6.428699 6.725884 6.025092 4.851168 46 H 6.463409 7.450196 7.320492 6.160230 4.928937 47 H 6.816534 7.973390 8.115798 7.142575 5.826630 48 H 7.844927 8.947018 8.939308 7.825648 6.543502 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394813 2.379016 2.720871 2.393842 1.384226 32 H 5.571966 5.508179 6.292225 7.062071 7.112977 33 H 3.039446 3.519028 3.894028 3.885981 3.446271 34 H 3.197159 3.608521 4.993063 5.876726 5.635442 35 H 2.757147 4.038903 4.997524 5.053977 4.097898 36 H 7.296652 8.317843 9.606329 10.030239 9.206809 37 H 8.305357 9.121397 10.489985 11.129275 10.478437 38 H 10.017177 10.603364 11.987674 12.810984 12.339047 39 H 8.138891 8.185053 9.473544 10.602769 10.574521 40 H 5.903072 6.145397 7.489179 8.493110 8.325140 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748605 3.987473 4.922257 4.980827 4.053177 45 H 3.461189 4.469658 5.690328 6.120459 5.429145 46 H 3.332306 3.678805 4.772522 5.478579 5.250834 47 H 4.011282 4.743906 5.668831 5.992901 5.429109 48 H 2.669411 3.205998 3.958346 4.274014 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416067 0.000000 33 H 2.987649 4.161771 0.000000 34 H 4.435529 4.999066 4.917493 0.000000 35 H 2.822258 7.126005 4.727871 3.497591 0.000000 36 H 7.843299 8.811891 8.542824 5.245350 5.211421 37 H 9.099593 8.383365 9.217200 5.628644 6.805506 38 H 10.991827 9.103689 10.832829 7.004674 8.928710 39 H 9.428036 7.388076 9.449320 5.000140 8.073208 40 H 7.128119 6.501734 7.550422 2.758992 5.623686 41 H 3.366856 5.163952 4.095514 3.167664 4.521613 42 H 3.386797 7.822879 4.648114 6.929939 6.061527 43 H 2.135388 7.906591 3.970810 6.557120 4.570428 44 H 2.817157 5.159667 2.705667 3.630508 2.567504 45 H 4.112119 4.598775 3.800784 2.535811 3.068472 46 H 4.260271 7.381392 6.168683 2.655958 3.061226 47 H 4.435388 8.581582 6.759704 3.899525 2.514259 48 H 3.079921 7.835948 5.637728 3.749931 2.474147 36 37 38 39 40 36 H 0.000000 37 H 2.336709 0.000000 38 H 4.727133 2.458310 0.000000 39 H 6.290724 4.956590 4.301984 0.000000 40 H 4.746264 4.297256 4.956165 2.472959 0.000000 41 H 8.222494 8.794601 10.072374 7.344534 5.464497 42 H 11.094229 12.212371 13.882482 11.581781 9.514925 43 H 9.715158 11.120591 13.085362 11.535284 9.242377 44 H 5.988213 7.000914 8.947559 8.244591 6.076754 45 H 4.832396 5.443994 7.240890 6.600404 4.560049 46 H 5.819327 6.901125 8.477544 6.381337 4.040912 47 H 5.394071 7.007705 8.907852 7.553401 5.155205 48 H 6.714882 8.126435 9.937834 8.087015 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469891 5.977604 4.533251 0.000000 45 H 4.538868 7.175537 6.084899 1.772508 0.000000 46 H 3.518093 6.438945 6.085565 4.762007 4.407700 47 H 4.912429 6.912931 6.010022 4.911741 4.850897 48 H 3.563375 5.175715 4.578559 4.426069 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321915 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5416408804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4991872840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000057 0.000008 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2262 856. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000059 0.000001427 0.000000835 2 9 0.000000263 0.000001610 0.000001058 3 9 -0.000001217 0.000000117 -0.000000307 4 8 -0.000000296 -0.000000020 -0.000000272 5 7 0.000000538 -0.000000717 0.000000212 6 7 0.000001082 -0.000000781 -0.000000051 7 7 0.000001758 -0.000001030 0.000000198 8 7 -0.000000338 0.000000179 -0.000000204 9 7 -0.000000260 -0.000002797 -0.000001923 10 6 0.000001700 -0.000001127 -0.000000296 11 6 0.000001487 -0.000000239 0.000000531 12 6 0.000001393 0.000000379 0.000000554 13 6 -0.000000087 0.000000216 0.000000450 14 6 -0.000000465 0.000000989 0.000000322 15 6 -0.000001311 0.000001222 0.000000232 16 6 -0.000000260 0.000000722 0.000000402 17 6 -0.000000015 0.000000679 0.000000455 18 6 0.000000199 0.000000254 0.000000089 19 6 -0.000000013 -0.000002496 -0.000001103 20 6 -0.000000319 -0.000000505 -0.000000450 21 6 0.000000336 -0.000000686 -0.000000087 22 6 0.000000098 -0.000001257 -0.000000656 23 6 -0.000000266 -0.000001701 -0.000001122 24 6 -0.000000629 -0.000001577 -0.000001319 25 6 -0.000000301 -0.000001052 -0.000000947 26 6 -0.000000013 0.000000601 0.000000265 27 6 -0.000000579 0.000000257 -0.000000076 28 6 -0.000000613 0.000000470 -0.000000172 29 6 -0.000000423 0.000001012 0.000000412 30 6 -0.000000149 0.000001438 0.000000783 31 6 -0.000000039 0.000001462 0.000000565 32 1 0.000001734 -0.000001871 -0.000000331 33 1 0.000001236 0.000000237 0.000000539 34 1 -0.000000288 -0.000000301 -0.000000125 35 1 -0.000000115 0.000001319 0.000000873 36 1 0.000000155 0.000000726 0.000000735 37 1 0.000000562 -0.000000338 0.000000079 38 1 0.000000539 -0.000001410 -0.000000579 39 1 -0.000000712 -0.000001955 -0.000001496 40 1 -0.000000709 -0.000000801 -0.000000781 41 1 -0.000000773 -0.000000206 -0.000000379 42 1 -0.000000582 0.000001152 0.000000430 43 1 0.000000000 0.000001833 0.000001123 44 1 0.000001040 0.000000699 0.000000835 45 1 0.000000909 0.000000102 0.000000310 46 1 -0.000001455 0.000000727 -0.000000178 47 1 -0.000001386 0.000001646 0.000000322 48 1 -0.000001355 0.000001391 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002797 RMS 0.000000903 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 0.000000358 RMS 0.000000078 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 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= -8.44D-10 DEPred=-8.28D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00046 0.00211 0.00301 0.00391 Eigenvalues --- 0.00554 0.00665 0.00724 0.00963 0.01001 Eigenvalues --- 0.01226 0.01558 0.01687 0.01747 0.01772 Eigenvalues --- 0.01825 0.01902 0.01919 0.02038 0.02059 Eigenvalues --- 0.02138 0.02197 0.02231 0.02261 0.02293 Eigenvalues --- 0.02340 0.02458 0.02508 0.02569 0.02735 Eigenvalues --- 0.03144 0.03493 0.03517 0.03708 0.04103 Eigenvalues --- 0.04456 0.04665 0.04915 0.05184 0.05221 Eigenvalues --- 0.05484 0.05777 0.05903 0.06153 0.06708 Eigenvalues --- 0.07494 0.07913 0.08000 0.08495 0.09536 Eigenvalues --- 0.10596 0.11080 0.12633 0.12914 0.13603 Eigenvalues --- 0.13679 0.13953 0.14594 0.14781 0.14932 Eigenvalues --- 0.15178 0.15555 0.15699 0.15873 0.15930 Eigenvalues --- 0.16177 0.16731 0.17445 0.17842 0.18861 Eigenvalues --- 0.19610 0.19786 0.20548 0.20959 0.21202 Eigenvalues --- 0.21621 0.22061 0.22251 0.22572 0.23404 Eigenvalues --- 0.23772 0.24492 0.24756 0.25084 0.25685 Eigenvalues --- 0.26080 0.27021 0.27684 0.28506 0.29152 Eigenvalues --- 0.30339 0.31057 0.31254 0.31609 0.32257 Eigenvalues --- 0.33097 0.33324 0.33999 0.34280 0.34451 Eigenvalues --- 0.34595 0.35252 0.35383 0.35476 0.35613 Eigenvalues --- 0.35678 0.35755 0.35857 0.36049 0.36447 Eigenvalues --- 0.36746 0.37276 0.37613 0.37932 0.39263 Eigenvalues --- 0.39779 0.40208 0.40830 0.42456 0.43032 Eigenvalues --- 0.44087 0.44705 0.45191 0.45886 0.46583 Eigenvalues --- 0.47246 0.47775 0.49187 0.49525 0.49797 Eigenvalues --- 0.50523 0.51733 0.52044 0.54812 0.58784 Eigenvalues --- 0.61132 0.66238 1.25963 Eigenvalue 1 is 4.12D-08 Eigenvector: D57 D60 D58 D61 D59 1 0.27285 0.26876 0.26273 0.25863 0.25085 D62 D54 D55 D56 D89 1 0.24676 0.23354 0.22342 0.21154 -0.17048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-2.85906702D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31876 0.01226 0.24812 0.05960 0.36127 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 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00963 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85873 0.00000 0.00000 0.00000 0.00000 1.85874 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92936 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15356 0.00000 0.00000 0.00000 0.00000 2.15355 A42 1.92600 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A64 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13813 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02666 0.00000 0.00000 0.00000 0.00000 -0.02666 D73 2.83218 0.00000 0.00001 0.00000 0.00000 2.83219 D74 -0.30762 0.00000 0.00001 0.00000 0.00000 -0.30761 D75 -0.32107 0.00000 0.00000 0.00000 0.00000 -0.32107 D76 2.82232 0.00000 0.00000 0.00000 0.00000 2.82232 D77 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D78 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D79 -0.01177 0.00000 0.00000 0.00000 0.00000 -0.01177 D80 3.11067 0.00000 0.00000 0.00000 0.00000 3.11067 D81 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D82 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D83 0.00811 0.00000 0.00000 0.00000 0.00000 0.00811 D84 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01637 D89 3.13873 0.00000 0.00000 -0.00001 -0.00001 3.13873 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 -0.00001 -0.00001 0.00692 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D94 0.00208 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D102 0.02627 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10758 D107 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.651038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992090 7.926245 6.673696 2 9 0 -2.014836 10.809359 2.836348 3 9 0 2.403569 9.481232 -0.007300 4 8 0 1.073318 8.394733 4.462045 5 7 0 1.118718 11.163832 5.087800 6 7 0 2.143225 10.900677 5.930144 7 7 0 2.713883 12.533226 4.472640 8 7 0 -0.509841 7.358274 6.485076 9 7 0 3.787403 4.284625 11.983367 10 6 0 3.070909 11.746364 5.522164 11 6 0 1.479623 12.132304 4.227400 12 6 0 -0.105602 10.394856 5.142203 13 6 0 -0.065299 9.168643 4.189080 14 6 0 -1.364278 8.316380 4.369065 15 6 0 -1.369611 7.100445 3.431410 16 6 0 -1.497274 7.857334 5.797624 17 6 0 -2.208353 7.236645 8.038634 18 6 0 -0.889752 7.008712 7.764423 19 6 0 2.997210 4.747612 11.271972 20 6 0 0.110849 6.432131 8.681618 21 6 0 -0.107461 6.402908 10.064232 22 6 0 0.833247 5.848472 10.917194 23 6 0 2.017880 5.319976 10.391891 24 6 0 2.251830 5.352200 9.013032 25 6 0 1.301837 5.905441 8.168700 26 6 0 0.057831 9.654016 2.747342 27 6 0 1.183267 9.331011 1.991466 28 6 0 1.306149 9.807522 0.696401 29 6 0 0.343050 10.607147 0.103594 30 6 0 -0.785378 10.935820 0.846438 31 6 0 -0.906447 10.458283 2.140030 32 1 0 4.037433 11.801985 6.002465 33 1 0 0.820418 12.508991 3.458592 34 1 0 0.916324 7.957444 5.317645 35 1 0 -2.220439 8.952040 4.132475 36 1 0 -2.756597 7.023080 8.943980 37 1 0 -1.010493 6.831436 10.484955 38 1 0 0.658981 5.831208 11.986851 39 1 0 3.171027 4.943554 8.609166 40 1 0 1.477120 5.927156 7.099621 41 1 0 1.959033 8.713489 2.423646 42 1 0 0.474348 10.962684 -0.911097 43 1 0 -1.570775 11.558103 0.434469 44 1 0 -0.944913 11.045767 4.894987 45 1 0 -0.214880 10.059241 6.173894 46 1 0 -0.487706 6.482551 3.612510 47 1 0 -2.263830 6.495542 3.598418 48 1 0 -1.361988 7.422313 2.387653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898225 0.000000 3 F 8.727361 5.419646 0.000000 4 O 4.651712 4.243820 4.788016 0.000000 5 N 5.467703 3.874771 5.517430 2.839285 0.000000 6 N 5.980934 5.183569 6.110307 3.095120 1.352187 7 N 7.656830 5.292444 5.429625 4.451819 2.190483 8 N 2.553376 5.242921 7.426026 2.770071 4.368851 9 N 9.349627 12.645398 13.141378 8.990524 10.099219 10 C 7.258050 5.827212 6.012583 4.043223 2.083042 11 C 6.608443 3.987036 5.080802 3.766906 1.344797 12 C 4.095280 3.022244 5.800693 2.419289 1.446805 13 C 4.035217 2.884879 4.878794 1.403530 2.488047 14 C 2.848386 2.997898 5.891190 2.440626 3.845755 15 C 3.718440 3.811359 5.632918 2.950473 5.044455 16 C 1.733992 4.213250 7.179886 2.946270 4.275534 17 C 1.718385 6.313914 9.541753 4.990243 5.932927 18 C 2.539956 6.324291 8.795396 4.084164 5.335100 19 C 8.192653 11.533652 12.246695 7.961027 9.107173 20 C 3.986522 7.605645 9.489514 4.752152 6.026634 21 C 4.705037 8.677396 10.826685 6.061857 6.995341 22 C 6.079278 9.900609 11.619270 6.943344 7.894073 23 C 6.761465 10.172628 11.207497 6.746066 7.943081 24 C 6.292606 9.280973 9.921609 5.599766 7.103975 25 C 4.975589 7.967604 8.991500 4.470804 6.097225 26 C 5.263408 2.374592 3.622209 2.357374 2.980398 27 C 6.428861 3.623148 2.346651 2.644327 3.598706 28 C 7.598824 4.075781 1.343872 4.028680 4.599902 29 C 7.840704 3.615033 2.350686 4.942081 5.074827 30 C 6.919831 2.342499 3.607503 4.794214 4.654752 31 C 5.596002 1.355226 4.064710 3.683675 3.645331 32 H 8.055191 6.902143 6.646254 4.771607 3.124540 33 H 6.773011 3.363719 4.866837 4.242405 2.133718 34 H 4.137094 4.783508 5.734882 0.973612 3.220981 35 H 2.847017 2.274171 6.228903 3.356791 4.117602 36 H 2.454660 7.224216 10.620511 6.052885 6.858135 37 H 4.432949 8.679503 11.347452 6.562135 7.241028 38 H 6.778577 10.754673 12.658038 7.960279 8.731847 39 H 7.115230 9.727604 9.768470 5.788751 7.436656 40 H 4.914428 7.362415 7.999880 3.634391 5.621268 41 H 6.572389 4.511610 2.587768 2.245254 3.715915 42 H 8.874978 4.501432 2.594888 5.985298 6.036757 43 H 7.357886 2.554766 4.505993 5.763637 5.389092 44 H 4.133540 2.332085 6.139424 3.359862 2.075979 45 H 3.537282 3.865454 6.737770 2.713018 2.044067 46 H 4.210351 4.653582 5.518567 2.610545 5.164443 47 H 3.469093 4.387683 6.610610 3.935649 5.954227 48 H 4.613171 3.478451 4.914709 3.343564 5.238670 6 7 8 9 10 6 N 0.000000 7 N 2.261678 0.000000 8 N 4.460417 6.420470 0.000000 9 N 9.116851 11.207270 7.625275 0.000000 10 C 1.319937 1.359456 5.744938 9.896366 0.000000 11 C 2.203772 1.320711 5.643265 11.272397 2.087475 12 C 2.435966 3.601450 3.344779 9.964534 3.472919 13 C 3.302851 4.373178 2.957474 9.972355 4.272887 14 C 4.627972 5.867189 2.474981 10.038549 5.724099 15 C 5.746777 6.875623 3.182853 10.375914 6.758257 16 C 4.746864 6.430660 1.302565 8.885689 6.005724 17 C 6.066884 8.062164 2.305055 7.760440 7.385174 18 C 5.264116 7.371722 1.379585 6.862646 6.569620 19 C 8.192961 10.340550 6.483003 1.159674 9.058049 20 C 5.627526 7.855867 2.463289 5.387985 6.854573 21 C 6.510468 8.763942 3.726257 4.831166 7.699671 22 C 7.218828 9.473913 4.871043 3.508472 8.300519 23 C 7.146126 9.356973 5.080082 2.595372 8.131518 24 C 6.348353 8.508572 4.247554 3.510070 7.330920 25 C 5.538180 7.718955 2.868360 4.832884 6.652078 26 C 4.004156 4.280318 4.423046 11.315663 4.599587 27 C 4.347247 4.330496 5.191419 11.492851 4.675784 28 C 5.411816 4.865302 6.542584 12.808381 5.491947 29 C 6.105365 5.330966 7.211513 13.891252 6.172515 30 C 5.867028 5.286386 6.683487 13.754269 6.114765 31 C 4.884790 4.780507 5.352268 12.531463 5.377485 32 H 2.098955 2.151015 6.376299 9.609599 1.080718 33 H 3.231883 2.148044 6.120383 12.211265 3.147164 34 H 3.247008 4.988290 1.938000 8.134159 4.363483 35 H 5.105915 6.106402 3.316771 10.932312 6.143114 36 H 6.937378 8.959952 3.347608 7.717573 8.244881 37 H 6.873933 9.084565 4.065372 5.634828 8.089725 38 H 8.036553 10.276334 5.828173 3.489836 9.088380 39 H 6.612174 8.655805 4.887885 3.492755 7.471133 40 H 5.152405 7.216008 2.524634 5.646795 6.236322 41 H 4.136816 4.399837 4.942384 10.693271 4.476094 42 H 7.042129 6.038770 8.286360 14.894294 6.981628 43 H 6.665467 5.967913 7.441371 14.662558 6.889508 44 H 3.260245 3.972116 4.039217 10.879015 4.124441 45 H 2.515569 4.194345 2.734787 9.116712 3.750673 46 H 5.640306 6.899323 3.003167 9.652910 6.634625 47 H 6.653141 7.873723 3.486198 10.574164 7.728607 48 H 6.077399 6.861584 4.185586 11.333095 6.940689 11 12 13 14 15 11 C 0.000000 12 C 2.523595 0.000000 13 C 3.342386 1.553599 0.000000 14 C 4.761209 2.549915 1.563998 0.000000 15 C 5.837066 3.921438 2.559830 1.535488 0.000000 16 C 5.440853 2.967380 2.521407 1.506384 2.487598 17 C 7.217628 4.773381 4.810859 3.917146 4.684928 18 C 6.661506 4.353952 4.257711 3.669281 4.360467 19 C 10.318078 8.893418 8.893359 8.911162 9.277896 20 C 7.362443 5.317659 5.263309 4.931988 5.495733 21 C 8.331472 6.337351 6.493726 6.138069 6.787776 22 C 9.200962 7.409559 7.556351 7.334690 7.902973 23 C 9.203178 7.604131 7.591228 7.529400 7.943139 24 C 8.334770 6.780058 6.573039 6.590070 6.879368 25 C 7.371518 5.594230 5.324934 5.230489 5.568355 26 C 3.217760 2.512154 1.526223 2.538040 3.004374 27 C 3.596453 3.566524 2.532743 3.629385 3.683212 28 C 4.231154 4.701400 3.806290 4.779450 4.687029 29 C 4.541331 5.062997 4.350545 5.133890 5.128794 30 C 4.241781 4.382731 3.848984 4.427809 4.661921 31 C 3.585079 3.107799 2.563065 3.125052 3.627293 32 H 3.130872 4.459238 5.201468 6.632942 7.612551 33 H 1.080514 2.856856 3.532143 4.814545 5.835181 34 H 4.351482 2.648790 1.924642 2.495953 3.085097 35 H 4.879914 2.752055 2.166737 1.092268 2.154948 36 H 8.142227 5.731505 5.869889 4.953890 5.684904 37 H 8.570699 6.485506 6.781886 6.303518 7.067802 38 H 10.029274 8.262002 8.512831 8.264401 8.883789 39 H 8.587133 7.243813 6.918262 7.065650 7.216560 40 H 6.837654 5.128044 4.621422 4.608456 4.789181 41 H 3.895081 3.805295 2.724305 3.871271 3.833715 42 H 5.364955 6.107472 5.433379 6.185756 6.097085 43 H 4.901119 5.065830 4.698200 5.102201 5.375206 44 H 2.739455 1.090524 2.189891 2.811051 4.229419 45 H 3.310253 1.090397 2.180603 2.759725 4.196319 46 H 6.013999 4.218068 2.779559 2.168798 1.091947 47 H 6.795745 4.716553 3.511109 2.172221 1.092441 48 H 5.800297 4.242885 2.824218 2.173789 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431669 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614200 5.702977 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717084 3.035113 2.503617 3.719896 1.400048 22 C 5.973010 4.411855 3.775559 2.453670 2.420810 23 C 6.316786 5.203122 4.267287 1.435698 2.792614 24 C 5.538079 4.939009 3.764650 2.454369 2.420720 25 C 4.155347 3.756388 2.486705 3.720908 1.399620 26 C 3.866605 6.243160 5.750360 10.265577 6.752702 27 C 4.883017 7.242768 6.558773 10.508364 7.369648 28 C 6.138802 8.536365 7.912791 11.845045 8.751326 29 C 6.585609 8.990818 8.553177 12.888421 9.542912 30 C 5.873509 8.211969 7.955601 12.700143 9.081656 31 C 4.526809 6.845979 6.598000 11.456118 7.748364 32 H 6.799648 7.999884 7.096275 8.866450 7.171558 33 H 5.699182 7.612350 7.191518 11.226145 8.044359 34 H 2.462895 4.205584 3.185706 7.077225 3.780434 35 H 2.119922 4.266240 4.328776 9.791501 5.699083 36 H 3.490191 1.079737 2.208319 6.610869 2.939439 37 H 4.822914 2.753825 2.728975 4.585128 2.160759 38 H 6.860113 5.077920 4.649085 2.674425 3.403839 39 H 6.179637 5.875500 4.633400 2.675657 3.403792 40 H 3.777274 4.022340 2.685853 4.594618 2.150444 41 H 4.905383 7.146766 6.288540 9.751864 6.912495 42 H 7.650975 10.058724 9.631163 13.907520 10.614999 43 H 6.516481 8.769540 8.653842 13.590465 9.854893 44 H 3.359458 5.097862 4.953233 9.791477 6.061257 45 H 2.575753 3.926606 3.505847 8.032516 4.421617 46 H 2.771999 4.808311 4.204386 8.591973 5.104572 47 H 2.697887 4.501981 4.416676 9.466638 5.610886 48 H 3.440269 5.717027 5.413292 10.251232 6.539396 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399502 0.000000 24 C 2.788416 2.425798 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008365 9.045989 9.003601 7.910634 6.707495 27 C 8.683854 9.587451 9.346236 8.140955 7.064475 28 C 10.067073 10.970977 10.707342 9.482119 8.429799 29 C 10.820947 11.824519 11.687956 10.518365 9.384628 30 C 10.294396 11.398298 11.424169 10.348657 9.125606 31 C 8.937416 10.065560 10.151212 9.126059 7.870816 32 H 7.926420 8.358570 8.084683 7.338366 6.851663 33 H 9.043213 9.999672 10.059150 9.171718 8.125500 34 H 5.098510 5.984114 5.823885 4.714526 3.533815 35 H 6.793268 8.061610 8.386628 7.535242 6.162735 36 H 2.942362 4.261485 5.271872 5.280241 4.280310 37 H 1.084486 2.133641 3.385884 3.872653 3.401378 38 H 2.147263 1.083897 2.156817 3.407376 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395020 3.872290 3.391185 2.142870 1.083571 41 H 8.245467 9.034162 8.660966 7.402972 6.428272 42 H 11.899071 12.891565 12.727144 11.537994 10.426080 43 H 11.020420 12.176483 12.285884 11.256878 10.001141 44 H 6.998468 8.151116 8.472235 7.719725 6.495231 45 H 5.339947 6.428689 6.725872 6.025081 4.851157 46 H 6.463408 7.450193 7.320488 6.160226 4.928933 47 H 6.816543 7.973398 8.115804 7.142581 5.826635 48 H 7.844928 8.947017 8.939305 7.825644 6.543498 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405872 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786047 2.381186 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571969 5.508184 6.292227 7.062067 7.112972 33 H 3.039458 3.519045 3.894043 3.885988 3.446273 34 H 3.197159 3.608519 4.993061 5.876725 5.635442 35 H 2.757151 4.038905 4.997528 5.053983 4.097905 36 H 7.296654 8.317844 9.606331 10.030243 9.206814 37 H 8.305356 9.121394 10.489982 11.129274 10.478438 38 H 10.017174 10.603359 11.987667 12.810980 12.339045 39 H 8.138884 8.185043 9.473533 10.602759 10.574514 40 H 5.903067 6.145390 7.489172 8.493105 8.325137 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162535 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748609 3.987477 4.922262 4.980832 4.053183 45 H 3.461191 4.469658 5.690328 6.120460 5.429148 46 H 3.332314 3.678812 4.772530 5.478590 5.250845 47 H 4.011283 4.743907 5.668833 5.992905 5.429114 48 H 2.669412 3.205996 3.958347 4.274020 3.879762 31 32 33 34 35 31 C 0.000000 32 H 6.416065 0.000000 33 H 2.987654 4.161771 0.000000 34 H 4.435529 4.999079 4.917505 0.000000 35 H 2.822265 7.126010 4.727879 3.497589 0.000000 36 H 7.843303 8.811883 8.542818 5.245349 5.211423 37 H 9.099594 8.383354 9.217193 5.628642 6.805508 38 H 10.991827 9.103680 10.832823 7.004671 8.928710 39 H 9.428030 7.388073 9.449319 5.000133 8.073205 40 H 7.128116 6.501735 7.550424 2.758985 5.623684 41 H 3.366856 5.163961 4.095533 3.167661 4.521614 42 H 3.386797 7.822873 4.648119 6.929938 6.061533 43 H 2.135387 7.906584 3.970807 6.557120 4.570435 44 H 2.817163 5.159666 2.705670 3.630506 2.567506 45 H 4.112123 4.598773 3.800788 2.535810 3.068477 46 H 4.260280 7.381405 6.168700 2.655954 3.061226 47 H 4.435391 8.581590 6.759712 3.899523 2.514255 48 H 3.079927 7.835952 5.637740 3.749923 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336710 0.000000 38 H 4.727133 2.458310 0.000000 39 H 6.290728 4.956591 4.301984 0.000000 40 H 4.746269 4.297258 4.956165 2.472958 0.000000 41 H 8.222494 8.794596 10.072366 7.344522 5.464488 42 H 11.094234 12.212369 13.882478 11.581771 9.514919 43 H 9.715163 11.120593 13.085361 11.535278 9.242374 44 H 5.988201 7.000902 8.947548 8.244579 6.076744 45 H 4.832388 5.443985 7.240881 6.600392 4.560039 46 H 5.819330 6.901125 8.477542 6.381333 4.040908 47 H 5.394085 7.007716 8.907860 7.553406 5.155210 48 H 6.714890 8.126438 9.937833 8.087008 5.700761 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469893 5.977610 4.533257 0.000000 45 H 4.538866 7.175538 6.084903 1.772508 0.000000 46 H 3.518098 6.438956 6.085575 4.762008 4.407701 47 H 4.912428 6.912937 6.010027 4.911739 4.850899 48 H 3.563371 5.175723 4.578568 4.426070 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321910 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5411104772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4986569069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2414 617. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1283 225. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 -0.000000055 0.000001588 0.000000556 2 9 0.000000489 0.000001319 0.000001158 3 9 -0.000000898 0.000000156 -0.000000316 4 8 -0.000000313 0.000000416 0.000000650 5 7 0.000000824 -0.000000215 -0.000000148 6 7 0.000000969 -0.000001092 0.000000132 7 7 0.000000871 -0.000000886 -0.000000101 8 7 -0.000000768 -0.000000062 0.000000774 9 7 -0.000000032 -0.000002797 -0.000001468 10 6 0.000002084 -0.000001515 -0.000000301 11 6 0.000001896 -0.000000441 0.000000626 12 6 0.000000956 -0.000000708 0.000000085 13 6 0.000000586 -0.000000120 -0.000000166 14 6 -0.000000578 0.000001005 0.000000314 15 6 -0.000000861 0.000001183 0.000000321 16 6 -0.000000027 0.000000767 0.000000637 17 6 0.000000550 0.000000388 0.000000141 18 6 0.000000252 0.000000374 -0.000000533 19 6 0.000000335 -0.000003267 -0.000001368 20 6 0.000000753 -0.000000928 -0.000000619 21 6 0.000000580 -0.000000951 -0.000000270 22 6 -0.000000687 -0.000000864 -0.000000751 23 6 -0.000000248 -0.000001305 -0.000001201 24 6 -0.000000493 -0.000001361 -0.000001731 25 6 -0.000001334 -0.000000542 -0.000000543 26 6 -0.000000619 0.000001072 0.000000558 27 6 -0.000000607 0.000000236 0.000000272 28 6 -0.000000686 0.000000385 -0.000000396 29 6 -0.000000409 0.000000925 0.000000358 30 6 -0.000000493 0.000001487 0.000000836 31 6 0.000000120 0.000001376 0.000001056 32 1 0.000001820 -0.000001733 -0.000000238 33 1 0.000001325 -0.000000042 0.000000771 34 1 -0.000000121 -0.000000169 -0.000000441 35 1 -0.000000506 0.000001827 0.000000665 36 1 0.000000239 0.000000783 0.000000500 37 1 0.000000428 -0.000000362 0.000000093 38 1 0.000000600 -0.000001288 -0.000000497 39 1 -0.000000825 -0.000001998 -0.000001371 40 1 -0.000000888 -0.000000835 -0.000000527 41 1 -0.000000837 -0.000000164 -0.000000499 42 1 -0.000000565 0.000001123 0.000000277 43 1 0.000000068 0.000001897 0.000001067 44 1 0.000000706 0.000001127 0.000000734 45 1 0.000001026 0.000000218 0.000000364 46 1 -0.000001665 0.000000970 -0.000000162 47 1 -0.000001573 0.000001546 0.000000388 48 1 -0.000001388 0.000001476 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000000947 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 0.000001160 RMS 0.000000248 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 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 8.55D-11 DEPred=-4.65D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00245 0.00347 0.00396 0.00679 Eigenvalues --- 0.00765 0.00853 0.00913 0.01106 0.01230 Eigenvalues --- 0.01550 0.01573 0.01640 0.01709 0.01833 Eigenvalues --- 0.01860 0.01948 0.01975 0.02020 0.02073 Eigenvalues --- 0.02168 0.02188 0.02240 0.02243 0.02344 Eigenvalues --- 0.02379 0.02434 0.02516 0.02582 0.02889 Eigenvalues --- 0.03019 0.03420 0.03794 0.03893 0.04435 Eigenvalues --- 0.04635 0.04675 0.04822 0.05307 0.05358 Eigenvalues --- 0.05528 0.05830 0.06063 0.06535 0.06676 Eigenvalues --- 0.07111 0.07539 0.07958 0.08147 0.08879 Eigenvalues --- 0.10494 0.11743 0.12932 0.13379 0.13461 Eigenvalues --- 0.13734 0.13927 0.14591 0.14725 0.14996 Eigenvalues --- 0.15240 0.15447 0.15672 0.15859 0.16051 Eigenvalues --- 0.16468 0.17264 0.17701 0.18193 0.18640 Eigenvalues --- 0.19583 0.20343 0.20789 0.21168 0.21488 Eigenvalues --- 0.21653 0.21896 0.22384 0.22569 0.23380 Eigenvalues --- 0.23632 0.24191 0.24811 0.25418 0.25521 Eigenvalues --- 0.27089 0.27516 0.28322 0.28983 0.29555 Eigenvalues --- 0.29886 0.30665 0.31454 0.32326 0.32685 Eigenvalues --- 0.33459 0.33904 0.34029 0.34493 0.34679 Eigenvalues --- 0.34928 0.35099 0.35347 0.35550 0.35584 Eigenvalues --- 0.35709 0.35717 0.35802 0.36037 0.36511 Eigenvalues --- 0.36628 0.36842 0.37385 0.38079 0.39136 Eigenvalues --- 0.39361 0.40214 0.41080 0.42008 0.43072 Eigenvalues --- 0.43900 0.44882 0.45658 0.45780 0.46178 Eigenvalues --- 0.47752 0.48209 0.49059 0.49319 0.49957 Eigenvalues --- 0.50469 0.51378 0.52442 0.54296 0.56857 Eigenvalues --- 0.59840 0.64954 1.24635 Eigenvalue 1 is 2.02D-07 Eigenvector: D57 D60 D58 D59 D61 1 0.28188 0.26245 0.24671 0.23879 0.22728 D62 D54 D55 D56 D35 1 0.21937 0.20673 0.17156 0.16365 -0.16171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-2.82260979D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05394 0.50132 0.00882 0.35618 0.07974 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 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 0.000027 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.494834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992086 7.926247 6.673694 2 9 0 -2.014842 10.809351 2.836352 3 9 0 2.403567 9.481245 -0.007301 4 8 0 1.073325 8.394743 4.462051 5 7 0 1.118719 11.163833 5.087797 6 7 0 2.143224 10.900679 5.930144 7 7 0 2.713890 12.533217 4.472628 8 7 0 -0.509838 7.358274 6.485077 9 7 0 3.787395 4.284616 11.983373 10 6 0 3.070913 11.746360 5.522159 11 6 0 1.479630 12.132297 4.227391 12 6 0 -0.105603 10.394860 5.142201 13 6 0 -0.065296 9.168645 4.189081 14 6 0 -1.364274 8.316382 4.369066 15 6 0 -1.369604 7.100447 3.431412 16 6 0 -1.497269 7.857337 5.797625 17 6 0 -2.208351 7.236644 8.038632 18 6 0 -0.889750 7.008711 7.764422 19 6 0 2.997205 4.747602 11.271975 20 6 0 0.110849 6.432130 8.681619 21 6 0 -0.107466 6.402902 10.064233 22 6 0 0.833241 5.848466 10.917196 23 6 0 2.017876 5.319972 10.391894 24 6 0 2.251829 5.352201 9.013036 25 6 0 1.301837 5.905444 8.168704 26 6 0 0.057831 9.654018 2.747343 27 6 0 1.183266 9.331018 1.991466 28 6 0 1.306144 9.807528 0.696399 29 6 0 0.343039 10.607146 0.103593 30 6 0 -0.785388 10.935815 0.846439 31 6 0 -0.906452 10.458281 2.140033 32 1 0 4.037436 11.801983 6.002462 33 1 0 0.820426 12.508980 3.458579 34 1 0 0.916332 7.957453 5.317650 35 1 0 -2.220436 8.952041 4.132476 36 1 0 -2.756597 7.023079 8.943976 37 1 0 -1.010500 6.831427 10.484955 38 1 0 0.658974 5.831202 11.986853 39 1 0 3.171028 4.943556 8.609171 40 1 0 1.477124 5.927164 7.099625 41 1 0 1.959036 8.713499 2.423645 42 1 0 0.474333 10.962681 -0.911099 43 1 0 -1.570789 11.558095 0.434470 44 1 0 -0.944912 11.045772 4.894982 45 1 0 -0.214882 10.059247 6.173892 46 1 0 -0.487695 6.482557 3.612512 47 1 0 -2.263820 6.495541 3.598421 48 1 0 -1.361983 7.422315 2.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898212 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651712 4.243819 4.788020 0.000000 5 N 5.467701 3.874773 5.517423 2.839274 0.000000 6 N 5.980930 5.183571 6.110305 3.095109 1.352187 7 N 7.656829 5.292449 5.429604 4.451801 2.190482 8 N 2.553376 5.242916 7.426029 2.770074 4.368852 9 N 9.349628 12.645399 13.141392 8.990529 10.099229 10 C 7.258048 5.827216 6.012572 4.043207 2.083043 11 C 6.608442 3.987042 5.080782 3.766889 1.344796 12 C 4.095279 3.022240 5.800689 2.419285 1.446805 13 C 4.035215 2.884878 4.878793 1.403529 2.488043 14 C 2.848384 2.997890 5.891190 2.440630 3.845752 15 C 3.718439 3.811351 5.632918 2.950478 5.044449 16 C 1.733991 4.213242 7.179886 2.946272 4.275532 17 C 1.718385 6.313905 9.541753 4.990243 5.932928 18 C 2.539957 6.324284 8.795399 4.084165 5.335102 19 C 8.192654 11.533652 12.246707 7.961031 9.107183 20 C 3.986522 7.605641 9.489520 4.752154 6.026639 21 C 4.705037 8.677392 10.826693 6.061860 6.995349 22 C 6.079277 9.900606 11.619279 6.943347 7.894081 23 C 6.761465 10.172625 11.207507 6.746068 7.943088 24 C 6.292606 9.280969 9.921618 5.599768 7.103978 25 C 4.975588 7.967599 8.991508 4.470806 6.097227 26 C 5.263404 2.374592 3.622208 2.357377 2.980394 27 C 6.428858 3.623148 2.346651 2.644331 3.598701 28 C 7.598819 4.075782 1.343871 4.028684 4.599899 29 C 7.840696 3.615033 2.350686 4.942084 5.074827 30 C 6.919821 2.342500 3.607503 4.794216 4.654754 31 C 5.595994 1.355226 4.064710 3.683676 3.645330 32 H 8.055189 6.902147 6.646247 4.771594 3.124541 33 H 6.773009 3.363725 4.866810 4.242388 2.133717 34 H 4.137096 4.783507 5.734886 0.973612 3.220973 35 H 2.847014 2.274160 6.228901 3.356793 4.117599 36 H 2.454659 7.224204 10.620510 6.052885 6.858137 37 H 4.432948 8.679499 11.347459 6.562138 7.241038 38 H 6.778577 10.754669 12.658047 7.960281 8.731855 39 H 7.115230 9.727602 9.768481 5.788753 7.436659 40 H 4.914427 7.362409 7.999887 3.634391 5.621265 41 H 6.572388 4.511610 2.587768 2.245259 3.715908 42 H 8.874969 4.501433 2.594888 5.985301 6.036758 43 H 7.357875 2.554768 4.505993 5.763639 5.389096 44 H 4.133542 2.332081 6.139416 3.359860 2.075979 45 H 3.537281 3.865447 6.737767 2.713015 2.044066 46 H 4.210350 4.653574 5.518567 2.610547 5.164434 47 H 3.469091 4.387675 6.610610 3.935653 5.954222 48 H 4.613168 3.478444 4.914709 3.343570 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460417 6.420468 0.000000 9 N 9.116862 11.207279 7.625276 0.000000 10 C 1.319937 1.359457 5.744936 9.896376 0.000000 11 C 2.203772 1.320711 5.643264 11.272406 2.087475 12 C 2.435966 3.601449 3.344783 9.964545 3.472920 13 C 3.302848 4.373170 2.957476 9.972360 4.272882 14 C 4.627969 5.867183 2.474982 10.038551 5.724094 15 C 5.746772 6.875612 3.182851 10.375913 6.758248 16 C 4.746861 6.430656 1.302565 8.885690 6.005720 17 C 6.066884 8.062166 2.305054 7.760440 7.385174 18 C 5.264117 7.371722 1.379584 6.862647 6.569620 19 C 8.192972 10.340559 6.483004 1.159674 9.058059 20 C 5.627531 7.855870 2.463289 5.387985 6.854576 21 C 6.510476 8.763951 3.726257 4.831167 7.699680 22 C 7.218837 9.473921 4.871043 3.508474 8.300528 23 C 7.146133 9.356978 5.080082 2.595374 8.131523 24 C 6.348356 8.508571 4.247553 3.510071 7.330920 25 C 5.538181 7.718953 2.868358 4.832886 6.652077 26 C 4.004155 4.280309 4.423047 11.315670 4.599583 27 C 4.347246 4.330480 5.191422 11.492861 4.675776 28 C 5.411818 4.865289 6.542586 12.808393 5.491943 29 C 6.105369 5.330962 7.211513 13.891262 6.172517 30 C 5.867032 5.286388 6.683485 13.754276 6.114769 31 C 4.884791 4.780506 5.352266 12.531467 5.377486 32 H 2.098956 2.151016 6.376297 9.609611 1.080718 33 H 3.231882 2.148044 6.120381 12.211273 3.147164 34 H 3.246998 4.988275 1.938004 8.134162 4.363469 35 H 5.105912 6.106398 3.316772 10.932314 6.143111 36 H 6.937379 8.959956 3.347606 7.717574 8.244883 37 H 6.873943 9.084578 4.065373 5.634829 8.089737 38 H 8.036561 10.276344 5.828173 3.489837 9.088389 39 H 6.612177 8.655802 4.887884 3.492756 7.471132 40 H 5.152401 7.215999 2.524631 5.646796 6.236314 41 H 4.136813 4.399816 4.942388 10.693283 4.476081 42 H 7.042134 6.038768 8.286360 14.894305 6.981632 43 H 6.665473 5.967920 7.441368 14.662564 6.889515 44 H 3.260245 3.972116 4.039224 10.879028 4.124442 45 H 2.515569 4.194345 2.734793 9.116724 3.750674 46 H 5.640298 6.899307 3.003165 9.652909 6.634611 47 H 6.653136 7.873714 3.486194 10.574158 7.728599 48 H 6.077395 6.861572 4.185586 11.333096 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342378 1.553597 0.000000 14 C 4.761204 2.549913 1.563998 0.000000 15 C 5.837056 3.921435 2.559829 1.535487 0.000000 16 C 5.440850 2.967379 2.521407 1.506383 2.487598 17 C 7.217630 4.773383 4.810858 3.917144 4.684925 18 C 6.661508 4.353956 4.257712 3.669281 4.360465 19 C 10.318087 8.893428 8.893364 8.911163 9.277894 20 C 7.362447 5.317665 5.263312 4.931988 5.495731 21 C 8.331480 6.337360 6.493730 6.138069 6.787774 22 C 9.200970 7.409568 7.556355 7.334691 7.902970 23 C 9.203183 7.604139 7.591231 7.529400 7.943137 24 C 8.334770 6.780063 6.573040 6.590070 6.879365 25 C 7.371516 5.594234 5.324935 5.230489 5.568353 26 C 3.217750 2.512150 1.526222 2.538038 3.004371 27 C 3.596437 3.566521 2.532742 3.629384 3.683210 28 C 4.231140 4.701398 3.806290 4.779449 4.687026 29 C 4.541325 5.062995 4.350544 5.133885 5.128788 30 C 4.241782 4.382729 3.848984 4.427803 4.661914 31 C 3.585077 3.107795 2.563064 3.125047 3.627288 32 H 3.130872 4.459240 5.201464 6.632938 7.612543 33 H 1.080514 2.856854 3.532134 4.814538 5.835168 34 H 4.351470 2.648789 1.924642 2.495957 3.085102 35 H 4.879910 2.752052 2.166737 1.092269 2.154949 36 H 8.142230 5.731507 5.869889 4.953888 5.684901 37 H 8.570711 6.485516 6.781890 6.303519 7.067800 38 H 10.029284 8.262010 8.512834 8.264401 8.883787 39 H 8.587132 7.243819 6.918264 7.065650 7.216558 40 H 6.837647 5.128045 4.621421 4.608455 4.789179 41 H 3.895062 3.805292 2.724305 3.871272 3.833715 42 H 5.364951 6.107470 5.433378 6.185751 6.097078 43 H 4.901124 5.065828 4.698200 5.102195 5.375199 44 H 2.739456 1.090524 2.189892 2.811053 4.229419 45 H 3.310253 1.090397 2.180602 2.759724 4.196317 46 H 6.013984 4.218063 2.779554 2.168796 1.091947 47 H 6.795737 4.716550 3.511107 2.172220 1.092441 48 H 5.800287 4.242881 2.824217 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735583 6.614201 5.702977 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717084 3.035112 2.503618 3.719897 1.400049 22 C 5.973010 4.411854 3.775559 2.453673 2.420809 23 C 6.316785 5.203122 4.267287 1.435700 2.792613 24 C 5.538078 4.939008 3.764649 2.454369 2.420719 25 C 4.155345 3.756386 2.486704 3.720908 1.399619 26 C 3.866603 6.243157 5.750360 10.265582 6.752704 27 C 4.883017 7.242768 6.558775 10.508374 7.369653 28 C 6.138801 8.536363 7.912792 11.845055 8.751330 29 C 6.585605 8.990813 8.553176 12.888429 9.542914 30 C 5.873504 8.211963 7.955598 12.700149 9.081656 31 C 4.526804 6.845973 6.597997 11.456123 7.748364 32 H 6.799644 7.999885 7.096275 8.866461 7.171562 33 H 5.699178 7.612351 7.191519 11.226152 8.044362 34 H 2.462898 4.205586 3.185708 7.077228 3.780437 35 H 2.119922 4.266238 4.328775 9.791503 5.699083 36 H 3.490189 1.079737 2.208319 6.610870 2.939439 37 H 4.822914 2.753824 2.728976 4.585130 2.160759 38 H 6.860113 5.077920 4.649085 2.674428 3.403840 39 H 6.179636 5.875499 4.633399 2.675656 3.403791 40 H 3.777272 4.022338 2.685850 4.594618 2.150442 41 H 4.905384 7.146768 6.288544 9.751875 6.912502 42 H 7.650971 10.058719 9.631161 13.907529 10.615002 43 H 6.516475 8.769532 8.653838 13.590471 9.854892 44 H 3.359462 5.097869 4.953240 9.791489 6.061266 45 H 2.575753 3.926609 3.505852 8.032529 4.421626 46 H 2.771998 4.808309 4.204384 8.591971 5.104571 47 H 2.697885 4.501975 4.416671 9.466631 5.610880 48 H 3.440268 5.717024 5.413290 10.251232 6.539395 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407917 1.386167 0.000000 26 C 8.008368 9.045993 9.003605 7.910636 6.707496 27 C 8.683860 9.587458 9.346243 8.140962 7.064480 28 C 10.067079 10.970985 10.707350 9.482126 8.429805 29 C 10.820951 11.824523 11.687961 10.518370 9.384631 30 C 10.294397 11.398300 11.424172 10.348659 9.125607 31 C 8.937417 10.065561 10.151213 9.126059 7.870815 32 H 7.926428 8.358579 8.084689 7.338367 6.851662 33 H 9.043220 9.999679 10.059154 9.171717 8.125498 34 H 5.098513 5.984116 5.823887 4.714527 3.533817 35 H 6.793269 8.061610 8.386629 7.535242 6.162735 36 H 2.942362 4.261484 5.271872 5.280240 4.280309 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395019 3.872290 3.391184 2.142870 1.083571 41 H 8.245476 9.034171 8.660975 7.402981 6.428280 42 H 11.899075 12.891570 12.727150 11.537999 10.426084 43 H 11.020420 12.176484 12.285886 11.256879 10.001141 44 H 6.998479 8.151127 8.472245 7.719732 6.495237 45 H 5.339958 6.428699 6.725881 6.025088 4.851164 46 H 6.463406 7.450191 7.320486 6.160224 4.928932 47 H 6.816536 7.973391 8.115797 7.142574 5.826629 48 H 7.844927 8.947016 8.939303 7.825643 6.543498 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571967 5.508180 6.292226 7.062072 7.112978 33 H 3.039443 3.519023 3.894022 3.885975 3.446268 34 H 3.197160 3.608523 4.993064 5.876728 5.635443 35 H 2.757148 4.038903 4.997524 5.053976 4.097897 36 H 7.296651 8.317843 9.606329 10.030238 9.206806 37 H 8.305359 9.121399 10.489988 11.129277 10.478439 38 H 10.017177 10.603365 11.987675 12.810984 12.339047 39 H 8.138887 8.185050 9.473541 10.602766 10.574517 40 H 5.903067 6.145394 7.489177 8.493106 8.325136 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907719 3.404378 2.147170 1.083163 2.162535 43 H 3.409882 3.868970 3.377845 2.162527 1.083423 44 H 2.748604 3.987472 4.922256 4.980826 4.053177 45 H 3.461188 4.469656 5.690326 6.120458 5.429144 46 H 3.332309 3.678809 4.772527 5.478583 5.250837 47 H 4.011281 4.743905 5.668830 5.992899 5.429107 48 H 2.669410 3.205995 3.958344 4.274013 3.879754 31 32 33 34 35 31 C 0.000000 32 H 6.416068 0.000000 33 H 2.987647 4.161771 0.000000 34 H 4.435530 4.999067 4.917493 0.000000 35 H 2.822258 7.126008 4.727874 3.497593 0.000000 36 H 7.843296 8.811885 8.542821 5.245351 5.211420 37 H 9.099594 8.383366 9.217204 5.628646 6.805509 38 H 10.991828 9.103690 10.832831 7.004673 8.928711 39 H 9.428032 7.388073 9.449316 5.000134 8.073205 40 H 7.128114 6.501728 7.550415 2.758985 5.623683 41 H 3.366856 5.163953 4.095509 3.167665 4.521614 42 H 3.386797 7.822880 4.648108 6.929940 6.061526 43 H 2.135388 7.906593 3.970810 6.557121 4.570427 44 H 2.817156 5.159667 2.705669 3.630508 2.567506 45 H 4.112118 4.598775 3.800786 2.535810 3.068474 46 H 4.260274 7.381394 6.168683 2.655957 3.061226 47 H 4.435386 8.581583 6.759702 3.899526 2.514257 48 H 3.079921 7.835946 5.637726 3.749929 2.474148 36 37 38 39 40 36 H 0.000000 37 H 2.336708 0.000000 38 H 4.727134 2.458310 0.000000 39 H 6.290727 4.956591 4.301984 0.000000 40 H 4.746267 4.297257 4.956165 2.472959 0.000000 41 H 8.222496 8.794604 10.072375 7.344531 5.464494 42 H 11.094228 12.212372 13.882483 11.581778 9.514921 43 H 9.715154 11.120592 13.085362 11.535281 9.242373 44 H 5.988207 7.000915 8.947559 8.244586 6.076747 45 H 4.832391 5.443996 7.240891 6.600399 4.560042 46 H 5.819329 6.901123 8.477540 6.381331 4.040907 47 H 5.394078 7.007709 8.907853 7.553400 5.155205 48 H 6.714886 8.126436 9.937832 8.087008 5.700760 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519444 0.000000 44 H 4.469890 5.977603 4.533251 0.000000 45 H 4.538867 7.175536 6.084899 1.772508 0.000000 46 H 3.518096 6.438949 6.085567 4.762006 4.407699 47 H 4.912428 6.912929 6.010019 4.911740 4.850897 48 H 3.563371 5.175715 4.578560 4.426069 4.754456 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321916 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5418202351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4993666270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000007 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3657 3654. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 3 cycles NFock= 3 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 0.000000034 0.000001390 0.000000896 2 9 0.000000534 0.000001613 0.000000966 3 9 -0.000000839 -0.000000094 -0.000000602 4 8 -0.000000331 -0.000000161 -0.000000317 5 7 0.000001226 -0.000000159 0.000000170 6 7 0.000001402 -0.000001101 -0.000000051 7 7 0.000001620 -0.000000930 0.000000259 8 7 -0.000000203 0.000000265 0.000000050 9 7 -0.000000001 -0.000003051 -0.000001611 10 6 0.000001322 -0.000001196 -0.000000184 11 6 0.000001250 -0.000000380 0.000000497 12 6 0.000000861 0.000000347 0.000000411 13 6 -0.000000175 0.000000380 0.000000323 14 6 -0.000000162 0.000001074 0.000000430 15 6 -0.000001368 0.000001224 0.000000332 16 6 -0.000000234 0.000000656 0.000000318 17 6 0.000000004 0.000000680 0.000000416 18 6 -0.000000154 0.000000059 -0.000000047 19 6 -0.000000324 -0.000002235 -0.000001590 20 6 -0.000000087 -0.000000408 -0.000000157 21 6 0.000000162 -0.000000670 -0.000000446 22 6 0.000000248 -0.000001232 -0.000000634 23 6 -0.000000109 -0.000001763 -0.000000808 24 6 -0.000000518 -0.000001650 -0.000001291 25 6 -0.000000453 -0.000000915 -0.000000860 26 6 -0.000000263 0.000000682 0.000000198 27 6 -0.000000516 0.000000259 -0.000000127 28 6 -0.000000896 0.000000533 0.000000289 29 6 -0.000000423 0.000001087 0.000000340 30 6 -0.000000156 0.000001385 0.000000973 31 6 -0.000000142 0.000001225 0.000000688 32 1 0.000001723 -0.000001898 -0.000000387 33 1 0.000001322 0.000000175 0.000000620 34 1 -0.000000389 -0.000000186 -0.000000308 35 1 -0.000000095 0.000001458 0.000000745 36 1 0.000000288 0.000000755 0.000000610 37 1 0.000000650 -0.000000342 -0.000000018 38 1 0.000000526 -0.000001428 -0.000000627 39 1 -0.000000834 -0.000001918 -0.000001443 40 1 -0.000000834 -0.000000897 -0.000000814 41 1 -0.000000793 -0.000000165 -0.000000430 42 1 -0.000000602 0.000001176 0.000000393 43 1 0.000000032 0.000001874 0.000001121 44 1 0.000001014 0.000000724 0.000000857 45 1 0.000000961 0.000000152 0.000000497 46 1 -0.000001424 0.000000707 -0.000000199 47 1 -0.000001493 0.000001509 0.000000283 48 1 -0.000001362 0.000001389 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000000900 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 0.000000076 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 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= -1.46D-10 DEPred=-3.49D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00154 0.00334 0.00555 0.00671 Eigenvalues --- 0.00752 0.00947 0.01163 0.01193 0.01417 Eigenvalues --- 0.01547 0.01654 0.01705 0.01849 0.01861 Eigenvalues --- 0.01916 0.01982 0.02030 0.02035 0.02088 Eigenvalues --- 0.02133 0.02244 0.02260 0.02318 0.02354 Eigenvalues --- 0.02386 0.02574 0.02656 0.02834 0.03002 Eigenvalues --- 0.03269 0.03427 0.03718 0.04058 0.04487 Eigenvalues --- 0.04578 0.04850 0.04997 0.05323 0.05466 Eigenvalues --- 0.05557 0.05877 0.06312 0.06543 0.06842 Eigenvalues --- 0.07564 0.07877 0.08196 0.08481 0.09181 Eigenvalues --- 0.11265 0.12482 0.12970 0.13474 0.13580 Eigenvalues --- 0.13890 0.14085 0.14526 0.14671 0.14897 Eigenvalues --- 0.15271 0.15427 0.15711 0.15786 0.15967 Eigenvalues --- 0.16357 0.17491 0.18085 0.18307 0.18538 Eigenvalues --- 0.19983 0.20484 0.21030 0.21278 0.21547 Eigenvalues --- 0.21754 0.22273 0.22449 0.22759 0.23201 Eigenvalues --- 0.23829 0.24214 0.25128 0.25413 0.25633 Eigenvalues --- 0.27184 0.27689 0.28653 0.28880 0.29559 Eigenvalues --- 0.30284 0.31768 0.32004 0.32434 0.32554 Eigenvalues --- 0.33540 0.33970 0.34150 0.34675 0.34755 Eigenvalues --- 0.35110 0.35386 0.35453 0.35593 0.35605 Eigenvalues --- 0.35780 0.35920 0.35990 0.36156 0.36681 Eigenvalues --- 0.36722 0.37639 0.38153 0.38316 0.39394 Eigenvalues --- 0.40236 0.40857 0.41188 0.42228 0.42978 Eigenvalues --- 0.43832 0.44998 0.45491 0.45950 0.46254 Eigenvalues --- 0.47410 0.48627 0.48751 0.49295 0.49747 Eigenvalues --- 0.50374 0.52161 0.53124 0.53653 0.58572 Eigenvalues --- 0.59555 0.65426 1.26679 Eigenvalue 1 is 3.98D-07 Eigenvector: D75 D76 D19 D38 D18 1 -0.25152 -0.23785 0.20421 -0.19851 0.19739 D17 D73 D36 D37 D35 1 0.18208 -0.18186 -0.18074 -0.17329 -0.17029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-3.00022193D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.72177 0.16615 -0.01878 -0.00394 0.13480 Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00001 0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60704 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64570 R34 2.64490 0.00000 0.00000 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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 0.000016 0.000004 NO Predicted change in Energy=-5.385268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992083 7.926262 6.673712 2 9 0 -2.014847 10.809336 2.836338 3 9 0 2.403584 9.481242 -0.007290 4 8 0 1.073319 8.394744 4.462056 5 7 0 1.118708 11.163845 5.087785 6 7 0 2.143215 10.900703 5.930136 7 7 0 2.713879 12.533218 4.472595 8 7 0 -0.509836 7.358270 6.485079 9 7 0 3.787390 4.284587 11.983374 10 6 0 3.070902 11.746375 5.522136 11 6 0 1.479617 12.132299 4.227368 12 6 0 -0.105609 10.394865 5.142200 13 6 0 -0.065300 9.168646 4.189084 14 6 0 -1.364277 8.316381 4.369072 15 6 0 -1.369617 7.100445 3.431420 16 6 0 -1.497269 7.857338 5.797632 17 6 0 -2.208343 7.236652 8.038643 18 6 0 -0.889746 7.008711 7.764424 19 6 0 2.997200 4.747582 11.271980 20 6 0 0.110854 6.432128 8.681620 21 6 0 -0.107466 6.402892 10.064230 22 6 0 0.833238 5.848455 10.917197 23 6 0 2.017877 5.319963 10.391899 24 6 0 2.251837 5.352202 9.013039 25 6 0 1.301847 5.905450 8.168705 26 6 0 0.057831 9.654017 2.747344 27 6 0 1.183273 9.331017 1.991472 28 6 0 1.306160 9.807533 0.696408 29 6 0 0.343062 10.607157 0.103601 30 6 0 -0.785372 10.935820 0.846439 31 6 0 -0.906450 10.458278 2.140028 32 1 0 4.037429 11.801999 6.002432 33 1 0 0.820411 12.508968 3.458550 34 1 0 0.916325 7.957456 5.317657 35 1 0 -2.220439 8.952042 4.132480 36 1 0 -2.756581 7.023088 8.943992 37 1 0 -1.010506 6.831406 10.484948 38 1 0 0.658963 5.831177 11.986852 39 1 0 3.171038 4.943562 8.609177 40 1 0 1.477136 5.927175 7.099627 41 1 0 1.959038 8.713495 2.423654 42 1 0 0.474363 10.962697 -0.911089 43 1 0 -1.570772 11.558099 0.434466 44 1 0 -0.944927 11.045766 4.894986 45 1 0 -0.214871 10.059258 6.173896 46 1 0 -0.487712 6.482549 3.612512 47 1 0 -2.263837 6.495542 3.598431 48 1 0 -1.362001 7.422315 2.387662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727370 5.419648 0.000000 4 O 4.651709 4.243818 4.788021 0.000000 5 N 5.467698 3.874772 5.517414 2.839281 0.000000 6 N 5.980927 5.183572 6.110294 3.095119 1.352189 7 N 7.656825 5.292443 5.429569 4.451799 2.190482 8 N 2.553380 5.242922 7.426028 2.770069 4.368866 9 N 9.349630 12.645418 13.141392 8.990539 10.099268 10 C 7.258043 5.827212 6.012545 4.043208 2.083042 11 C 6.608438 3.987038 5.080763 3.766892 1.344796 12 C 4.095274 3.022247 5.800690 2.419287 1.446805 13 C 4.035215 2.884878 4.878797 1.403528 2.488044 14 C 2.848388 2.997890 5.891199 2.440627 3.845753 15 C 3.718444 3.811341 5.632937 2.950485 5.044455 16 C 1.733995 4.213247 7.179892 2.946268 4.275536 17 C 1.718385 6.313912 9.541755 4.990236 5.932932 18 C 2.539956 6.324290 8.795396 4.084158 5.335113 19 C 8.192655 11.533670 12.246708 7.961041 9.107219 20 C 3.986521 7.605648 9.489514 4.752149 6.026655 21 C 4.705028 8.677401 10.826686 6.061855 6.995369 22 C 6.079271 9.900617 11.619275 6.943347 7.894107 23 C 6.761465 10.172639 11.207504 6.746073 7.943116 24 C 6.292609 9.280978 9.921610 5.599769 7.103999 25 C 4.975593 7.967603 8.991497 4.470800 6.097239 26 C 5.263410 2.374590 3.622212 2.357376 2.980387 27 C 6.428865 3.623147 2.346652 2.644331 3.598692 28 C 7.598831 4.075782 1.343874 4.028684 4.599882 29 C 7.840711 3.615033 2.350688 4.942083 5.074803 30 C 6.919835 2.342499 3.607505 4.794214 4.654732 31 C 5.596004 1.355224 4.064714 3.683677 3.645320 32 H 8.055185 6.902143 6.646211 4.771592 3.124540 33 H 6.773003 3.363715 4.866786 4.242384 2.133716 34 H 4.137090 4.783507 5.734887 0.973613 3.220984 35 H 2.847019 2.274158 6.228911 3.356791 4.117595 36 H 2.454660 7.224215 10.620512 6.052877 6.858139 37 H 4.432931 8.679508 11.347454 6.562132 7.241060 38 H 6.778568 10.754685 12.658046 7.960283 8.731886 39 H 7.115237 9.727610 9.768471 5.788756 7.436679 40 H 4.914435 7.362410 7.999874 3.634384 5.621272 41 H 6.572392 4.511609 2.587768 2.245258 3.715907 42 H 8.874986 4.501432 2.594890 5.985300 6.036731 43 H 7.357891 2.554767 4.505994 5.763637 5.389074 44 H 4.133524 2.332093 6.139428 3.359861 2.075983 45 H 3.537286 3.865466 6.737765 2.713013 2.044061 46 H 4.210360 4.653566 5.518580 2.610562 5.164451 47 H 3.469100 4.387665 6.610632 3.935661 5.954229 48 H 4.613172 3.478424 4.914734 3.343579 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460434 6.420477 0.000000 9 N 9.116907 11.207325 7.625282 0.000000 10 C 1.319935 1.359457 5.744947 9.896425 0.000000 11 C 2.203772 1.320710 5.643274 11.272446 2.087474 12 C 2.435965 3.601449 3.344792 9.964568 3.472917 13 C 3.302851 4.373164 2.957477 9.972372 4.272877 14 C 4.627973 5.867179 2.474981 10.038557 5.724092 15 C 5.746784 6.875610 3.182849 10.375919 6.758252 16 C 4.746867 6.430657 1.302565 8.885695 6.005722 17 C 6.066887 8.062169 2.305054 7.760439 7.385177 18 C 5.264130 7.371732 1.379582 6.862652 6.569631 19 C 8.193014 10.340601 6.483010 1.159675 9.058104 20 C 5.627549 7.855885 2.463287 5.387990 6.854593 21 C 6.510499 8.763976 3.726254 4.831173 7.699705 22 C 7.218866 9.473952 4.871043 3.508480 8.300560 23 C 7.146166 9.357010 5.080086 2.595376 8.131557 24 C 6.348382 8.508591 4.247555 3.510074 7.330943 25 C 5.538198 7.718962 2.868358 4.832890 6.652089 26 C 4.004150 4.280290 4.423049 11.315681 4.599568 27 C 4.347238 4.330453 5.191422 11.492867 4.675755 28 C 5.411801 4.865246 6.542587 12.808397 5.491909 29 C 6.105345 5.330910 7.211517 13.891268 6.172476 30 C 5.867012 5.286346 6.683490 13.754286 6.114736 31 C 4.884784 4.780484 5.352273 12.531483 5.377469 32 H 2.098954 2.151015 6.376308 9.609666 1.080719 33 H 3.231883 2.148045 6.120386 12.211307 3.147165 34 H 3.247013 4.988280 1.937997 8.134173 4.363476 35 H 5.105911 6.106390 3.316775 10.932323 6.143105 36 H 6.937379 8.959959 3.347605 7.717564 8.244884 37 H 6.873968 9.084607 4.065366 5.634836 8.089766 38 H 8.036597 10.276385 5.828173 3.489843 9.088430 39 H 6.612201 8.655818 4.887888 3.492756 7.471152 40 H 5.152412 7.215999 2.524631 5.646801 6.236318 41 H 4.136813 4.399799 4.942383 10.693286 4.476069 42 H 7.042107 6.038710 8.286365 14.894310 6.981586 43 H 6.665452 5.967879 7.441375 14.662576 6.889482 44 H 3.260246 3.972127 4.039224 10.879045 4.124446 45 H 2.515555 4.194339 2.734809 9.116741 3.750661 46 H 5.640323 6.899314 3.003168 9.652920 6.634626 47 H 6.653149 7.873713 3.486195 10.574164 7.728604 48 H 6.077405 6.861566 4.185584 11.333104 6.940681 11 12 13 14 15 11 C 0.000000 12 C 2.523596 0.000000 13 C 3.342376 1.553599 0.000000 14 C 4.761202 2.549915 1.563999 0.000000 15 C 5.837056 3.921439 2.559834 1.535487 0.000000 16 C 5.440852 2.967382 2.521407 1.506383 2.487597 17 C 7.217633 4.773383 4.810856 3.917143 4.684924 18 C 6.661517 4.353961 4.257709 3.669277 4.360460 19 C 10.318123 8.893449 8.893376 8.911170 9.277901 20 C 7.362460 5.317672 5.263310 4.931986 5.495729 21 C 8.331501 6.337368 6.493729 6.138065 6.787766 22 C 9.200996 7.409580 7.556358 7.334689 7.902968 23 C 9.203211 7.604154 7.591238 7.529404 7.943141 24 C 8.334788 6.780074 6.573044 6.590073 6.879371 25 C 7.371526 5.594239 5.324934 5.230489 5.568357 26 C 3.217737 2.512151 1.526224 2.538043 3.004380 27 C 3.596419 3.566521 2.532745 3.629391 3.683226 28 C 4.231111 4.701394 3.806292 4.779459 4.687046 29 C 4.541286 5.062988 4.350546 5.133898 5.128809 30 C 4.241747 4.382724 3.848985 4.427814 4.661928 31 C 3.585059 3.107796 2.563067 3.125055 3.627294 32 H 3.130871 4.459236 5.201458 6.632935 7.612546 33 H 1.080515 2.856855 3.532126 4.814530 5.835159 34 H 4.351477 2.648792 1.924642 2.495953 3.085107 35 H 4.879903 2.752050 2.166736 1.092270 2.154946 36 H 8.142233 5.731506 5.869886 4.953888 5.684901 37 H 8.570734 6.485525 6.781888 6.303510 7.067785 38 H 10.029317 8.262027 8.512840 8.264400 8.883782 39 H 8.587147 7.243829 6.918269 7.065655 7.216568 40 H 6.837649 5.128046 4.621418 4.608455 4.789186 41 H 3.895055 3.805294 2.724307 3.871275 3.833727 42 H 5.364908 6.107462 5.433380 6.185764 6.097101 43 H 4.901090 5.065824 4.698200 5.102205 5.375209 44 H 2.739468 1.090524 2.189891 2.811046 4.229414 45 H 3.310251 1.090398 2.180606 2.759736 4.196330 46 H 6.013993 4.218076 2.779565 2.168799 1.091946 47 H 6.795737 4.716555 3.511114 2.172222 1.092442 48 H 5.800282 4.242883 2.824221 2.173786 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226550 1.365962 0.000000 19 C 7.735588 6.614198 5.702982 0.000000 20 C 3.596480 2.537588 1.474752 4.228316 0.000000 21 C 4.717078 3.035102 2.503614 3.719901 1.400046 22 C 5.973008 4.411846 3.775559 2.453676 2.420810 23 C 6.316788 5.203119 4.267290 1.435701 2.792616 24 C 5.538081 4.939008 3.764651 2.454373 2.420720 25 C 4.155346 3.756387 2.486705 3.720914 1.399619 26 C 3.866607 6.243159 5.750360 10.265594 6.752704 27 C 4.883021 7.242769 6.558772 10.508380 7.369648 28 C 6.138808 8.536367 7.912791 11.845060 8.751326 29 C 6.585614 8.990821 8.553178 12.888436 9.542914 30 C 5.873513 8.211972 7.955602 12.700159 9.081658 31 C 4.526812 6.845981 6.598002 11.456137 7.748368 32 H 6.799645 7.999888 7.096287 8.866511 7.171579 33 H 5.699176 7.612353 7.191524 11.226184 8.044371 34 H 2.462891 4.205576 3.185699 7.077238 3.780430 35 H 2.119925 4.266241 4.328776 9.791512 5.699084 36 H 3.490189 1.079737 2.208316 6.610859 2.939431 37 H 4.822904 2.753806 2.728968 4.585134 2.160755 38 H 6.860110 5.077909 4.649084 2.674429 3.403840 39 H 6.179642 5.875501 4.633402 2.675659 3.403793 40 H 3.777275 4.022342 2.685852 4.594624 2.150443 41 H 4.905384 7.146763 6.288536 9.751878 6.912493 42 H 7.650982 10.058728 9.631164 13.907535 10.615001 43 H 6.516485 8.769544 8.653844 13.590483 9.854896 44 H 3.359453 5.097857 4.953235 9.791504 6.061264 45 H 2.575766 3.926616 3.505863 8.032544 4.421634 46 H 2.772003 4.808313 4.204385 8.591983 5.104574 47 H 2.697888 4.501977 4.416669 9.466638 5.610881 48 H 3.440267 5.717022 5.413286 10.251241 6.539394 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407734 1.399504 0.000000 24 C 2.788416 2.425800 1.398940 0.000000 25 C 2.413840 2.788736 2.407921 1.386169 0.000000 26 C 8.008368 9.045997 9.003612 7.910639 6.707495 27 C 8.683856 9.587457 9.346245 8.140958 7.064473 28 C 10.067075 10.970983 10.707351 9.482121 8.429798 29 C 10.820950 11.824525 11.687964 10.518368 9.384627 30 C 10.294400 11.398305 11.424179 10.348661 9.125606 31 C 8.937422 10.065569 10.151223 9.126065 7.870817 32 H 7.926457 8.358615 8.084726 7.338391 6.851674 33 H 9.043237 9.999701 10.059177 9.171730 8.125502 34 H 5.098507 5.984115 5.823892 4.714529 3.533812 35 H 6.793267 8.061612 8.386635 7.535247 6.162737 36 H 2.942344 4.261468 5.271861 5.280235 4.280306 37 H 1.084485 2.133641 3.385885 3.872653 3.401374 38 H 2.147265 1.083896 2.156817 3.407378 3.872603 39 H 3.872392 3.407507 2.156284 1.083985 2.147818 40 H 3.395017 3.872291 3.391189 2.142872 1.083571 41 H 8.245468 9.034166 8.660973 7.402974 6.428269 42 H 11.899074 12.891571 12.727152 11.537997 10.426079 43 H 11.020425 12.176491 12.285894 11.256882 10.001141 44 H 6.998479 8.151131 8.472253 7.719737 6.495235 45 H 5.339967 6.428710 6.725893 6.025094 4.851167 46 H 6.463405 7.450195 7.320497 6.160235 4.928941 47 H 6.816529 7.973388 8.115803 7.142584 5.826638 48 H 7.844920 8.947015 8.939310 7.825650 6.543502 26 27 28 29 30 26 C 0.000000 27 C 1.393661 0.000000 28 C 2.405874 1.385409 0.000000 29 C 2.824750 2.428692 1.385056 0.000000 30 C 2.442836 2.786047 2.381187 1.390393 0.000000 31 C 1.394814 2.379018 2.720873 2.393842 1.384225 32 H 5.571950 5.508154 6.292186 7.062026 7.112942 33 H 3.039422 3.518999 3.893986 3.885927 3.446223 34 H 3.197161 3.608523 4.993065 5.876728 5.635443 35 H 2.757152 4.038910 4.997535 5.053990 4.097909 36 H 7.296653 8.317844 9.606333 10.030247 9.206818 37 H 8.305359 9.121395 10.489984 11.129277 10.478442 38 H 10.017184 10.603367 11.987676 12.810989 12.339055 39 H 8.138890 8.185047 9.473536 10.602763 10.574518 40 H 5.903062 6.145384 7.489167 8.493100 8.325132 41 H 2.145680 1.081631 2.146286 3.402937 3.867573 42 H 3.907719 3.404378 2.147170 1.083163 2.162535 43 H 3.409880 3.868969 3.377844 2.162526 1.083423 44 H 2.748610 3.987480 4.922263 4.980830 4.053181 45 H 3.461192 4.469655 5.690323 6.120455 5.429146 46 H 3.332318 3.678822 4.772542 5.478598 5.250846 47 H 4.011291 4.743923 5.668854 5.992924 5.429124 48 H 2.669418 3.206015 3.958370 4.274038 3.879767 31 32 33 34 35 31 C 0.000000 32 H 6.416049 0.000000 33 H 2.987620 4.161772 0.000000 34 H 4.435532 4.999072 4.917493 0.000000 35 H 2.822265 7.126001 4.727861 3.497590 0.000000 36 H 7.843305 8.811887 8.542823 5.245339 5.211426 37 H 9.099599 8.383399 9.217225 5.628637 6.805504 38 H 10.991839 9.103737 10.832861 7.004673 8.928713 39 H 9.428037 7.388093 9.449327 5.000139 8.073212 40 H 7.128113 6.501730 7.550412 2.758979 5.623686 41 H 3.366857 5.163935 4.095497 3.167665 4.521616 42 H 3.386797 7.822828 4.648058 6.929941 6.061540 43 H 2.135385 7.906557 3.970767 6.557121 4.570438 44 H 2.817164 5.159670 2.705684 3.630506 2.567495 45 H 4.112127 4.598761 3.800788 2.535808 3.068487 46 H 4.260279 7.381407 6.168680 2.655972 3.061226 47 H 4.435394 8.581588 6.759692 3.899533 2.514256 48 H 3.079923 7.835946 5.637709 3.749935 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336679 0.000000 38 H 4.727113 2.458313 0.000000 39 H 6.290724 4.956590 4.301984 0.000000 40 H 4.746269 4.297254 4.956166 2.472962 0.000000 41 H 8.222490 8.794596 10.072373 7.344524 5.464480 42 H 11.094238 12.212372 13.882487 11.581774 9.514915 43 H 9.715168 11.120598 13.085372 11.535283 9.242371 44 H 5.988195 7.000914 8.947567 8.244591 6.076743 45 H 4.832396 5.444009 7.240906 6.600404 4.560041 46 H 5.819332 6.901115 8.477542 6.381347 4.040921 47 H 5.394082 7.007692 8.907847 7.553415 5.155220 48 H 6.714886 8.126423 9.937829 8.087021 5.700768 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950575 2.519443 0.000000 44 H 4.469897 5.977607 4.533255 0.000000 45 H 4.538863 7.175531 6.084903 1.772509 0.000000 46 H 3.518109 6.438965 6.085573 4.762010 4.407718 47 H 4.912442 6.912957 6.010033 4.911732 4.850913 48 H 3.563389 5.175741 4.578567 4.426062 4.754466 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774203 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321919 0.0729798 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5413319629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4988783150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000005 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2738 2722. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2899 1496. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000001706 0.000000904 -0.000000268 2 9 -0.000000402 0.000002375 0.000001561 3 9 -0.000001984 0.000000766 0.000000393 4 8 0.000000234 -0.000000360 0.000000567 5 7 0.000001025 -0.000000413 0.000001247 6 7 -0.000000195 -0.000002109 -0.000000888 7 7 0.000001679 -0.000000572 0.000000875 8 7 -0.000001504 0.000000862 -0.000001088 9 7 -0.000001368 -0.000002302 -0.000002478 10 6 0.000003418 -0.000000024 -0.000000686 11 6 0.000000698 -0.000000879 -0.000001024 12 6 0.000001300 -0.000000856 0.000001341 13 6 -0.000000337 0.000000169 -0.000000724 14 6 -0.000001422 0.000002253 0.000000331 15 6 -0.000001583 0.000001288 -0.000000957 16 6 -0.000000944 0.000001190 0.000000521 17 6 -0.000000981 0.000000731 0.000000638 18 6 0.000001262 -0.000000277 0.000001601 19 6 0.000000464 -0.000002358 -0.000001611 20 6 0.000000721 -0.000000942 -0.000001803 21 6 0.000000714 -0.000001111 0.000001753 22 6 0.000000444 -0.000002158 -0.000001581 23 6 -0.000000241 -0.000001505 -0.000002436 24 6 -0.000001587 -0.000000891 0.000000107 25 6 0.000000252 -0.000001695 0.000000060 26 6 0.000000501 0.000000022 0.000000061 27 6 -0.000002090 0.000000841 0.000000858 28 6 -0.000000090 -0.000000238 -0.000000658 29 6 -0.000000271 0.000000742 0.000000073 30 6 -0.000000623 0.000002000 -0.000000120 31 6 0.000001532 -0.000000204 0.000001655 32 1 0.000001639 -0.000001656 -0.000000180 33 1 0.000001822 0.000000326 0.000001148 34 1 -0.000000125 -0.000000025 -0.000001002 35 1 0.000000232 0.000001019 0.000001391 36 1 0.000000017 0.000000886 0.000000546 37 1 0.000000419 0.000000009 0.000000592 38 1 0.000000368 -0.000001010 -0.000000332 39 1 -0.000000909 -0.000002057 -0.000001583 40 1 -0.000000697 -0.000000853 -0.000000655 41 1 -0.000000415 -0.000000321 -0.000000188 42 1 -0.000000634 0.000001143 0.000000400 43 1 -0.000000030 0.000002048 0.000000974 44 1 0.000000964 0.000001432 0.000000742 45 1 0.000000284 -0.000000108 -0.000000433 46 1 -0.000001055 0.000000694 0.000000112 47 1 -0.000000948 0.000002095 0.000000507 48 1 -0.000001261 0.000001130 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 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 0.000002010 RMS 0.000000486 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 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 2.05D-10 DEPred=-5.39D-12 R=-3.81D+01 Trust test=-3.81D+01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00174 0.00367 0.00438 0.00575 Eigenvalues --- 0.00729 0.00881 0.01060 0.01076 0.01308 Eigenvalues --- 0.01510 0.01564 0.01667 0.01816 0.01877 Eigenvalues --- 0.01907 0.01976 0.02038 0.02089 0.02110 Eigenvalues --- 0.02176 0.02207 0.02254 0.02280 0.02372 Eigenvalues --- 0.02472 0.02516 0.02563 0.02634 0.02803 Eigenvalues --- 0.03174 0.03558 0.03720 0.04312 0.04441 Eigenvalues --- 0.04551 0.04759 0.05006 0.05232 0.05375 Eigenvalues --- 0.05481 0.05751 0.05977 0.06591 0.06886 Eigenvalues --- 0.06971 0.07691 0.07870 0.08174 0.10496 Eigenvalues --- 0.11007 0.12512 0.12953 0.13489 0.13830 Eigenvalues --- 0.14026 0.14052 0.14617 0.14786 0.14916 Eigenvalues --- 0.15248 0.15643 0.15743 0.16057 0.16085 Eigenvalues --- 0.16507 0.16784 0.17589 0.18051 0.18620 Eigenvalues --- 0.19112 0.20159 0.20907 0.21221 0.21625 Eigenvalues --- 0.21794 0.21950 0.22371 0.22795 0.23378 Eigenvalues --- 0.23825 0.24415 0.25189 0.25433 0.25787 Eigenvalues --- 0.26782 0.27451 0.28320 0.28978 0.29370 Eigenvalues --- 0.30016 0.30929 0.31940 0.32025 0.32976 Eigenvalues --- 0.33740 0.34033 0.34179 0.34616 0.34768 Eigenvalues --- 0.35162 0.35397 0.35467 0.35535 0.35611 Eigenvalues --- 0.35682 0.35853 0.36007 0.36266 0.36619 Eigenvalues --- 0.37144 0.37428 0.38067 0.38224 0.39427 Eigenvalues --- 0.40247 0.40782 0.42408 0.43009 0.43556 Eigenvalues --- 0.43907 0.44369 0.45046 0.45406 0.46361 Eigenvalues --- 0.47324 0.47725 0.48737 0.48914 0.49027 Eigenvalues --- 0.50293 0.51148 0.51977 0.53299 0.57568 Eigenvalues --- 0.59465 0.64231 1.25185 Eigenvalue 1 is 2.12D-06 Eigenvector: D15 D16 D14 D18 D19 1 0.29731 0.28276 0.23042 0.22518 0.21063 D63 D65 D31 D67 D30 1 0.20731 0.19984 0.19931 0.18292 0.16824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-1.08789415D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02526 -0.01884 -0.07060 1.04265 0.02153 Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06442 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64570 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61839 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 -0.00001 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 0.00001 0.00001 1.86269 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00001 2.11098 A5 2.25742 0.00000 0.00000 0.00000 -0.00001 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78553 A8 1.95815 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00964 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15099 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90237 0.00000 -0.00001 0.00000 -0.00001 1.90236 A17 1.85873 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92936 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90775 A26 1.92732 0.00000 0.00000 0.00000 -0.00001 1.92731 A27 1.94350 0.00000 0.00000 0.00000 -0.00001 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00001 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00001 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 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0.00001 2.04196 D51 -1.06656 0.00000 0.00000 0.00000 0.00001 -1.06656 D52 -2.13225 0.00000 0.00000 0.00001 0.00001 -2.13224 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00526 0.00000 0.00000 0.00000 0.00000 1.00525 D55 3.10226 0.00000 -0.00001 0.00000 -0.00001 3.10225 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13325 0.00000 0.00000 0.00000 0.00000 -1.13326 D58 0.96375 0.00000 0.00000 0.00000 -0.00001 0.96374 D59 3.05516 0.00000 0.00000 0.00000 0.00000 3.05515 D60 3.08315 0.00000 0.00000 0.00000 0.00000 3.08315 D61 -1.10303 0.00000 0.00000 0.00000 0.00000 -1.10304 D62 0.98838 0.00000 0.00000 0.00000 0.00000 0.98837 D63 2.36828 0.00000 0.00001 0.00002 0.00003 2.36831 D64 -0.78809 0.00000 0.00001 0.00001 0.00002 -0.78807 D65 -1.76651 0.00000 0.00001 0.00002 0.00002 -1.76649 D66 1.36031 0.00000 0.00000 0.00001 0.00001 1.36032 D67 0.30828 0.00000 0.00001 0.00001 0.00003 0.30831 D68 -2.84808 0.00000 0.00001 0.00000 0.00001 -2.84807 D69 -0.01462 0.00000 0.00000 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D88 0.01637 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13874 0.00000 0.00000 -0.00001 -0.00001 3.13873 D90 0.00097 0.00000 0.00000 -0.00001 -0.00001 0.00096 D91 0.00692 0.00000 0.00001 0.00000 0.00000 0.00693 D92 -3.13085 0.00000 0.00001 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00001 3.14086 D94 0.00208 0.00000 0.00000 0.00000 0.00001 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10886 0.00000 -0.00001 -0.00001 -0.00001 -3.10887 D102 0.02627 0.00000 -0.00001 0.00000 -0.00001 0.02626 D103 0.00143 0.00000 -0.00001 0.00000 -0.00001 0.00142 D104 3.13656 0.00000 -0.00001 0.00000 0.00000 3.13655 D105 -0.02331 0.00000 0.00001 0.00000 0.00002 -0.02329 D106 3.10757 0.00000 0.00001 0.00001 0.00002 3.10759 D107 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D109 3.13969 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14072 0.00000 0.00001 0.00000 0.00001 -3.14070 D114 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D115 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D116 3.13970 0.00000 0.00000 0.00000 0.00000 3.13971 D117 0.00057 0.00000 0.00000 0.00000 -0.00001 0.00056 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00001 0.00000 3.13199 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.613092D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992098 7.926232 6.673691 2 9 0 -2.014823 10.809378 2.836363 3 9 0 2.403558 9.481205 -0.007303 4 8 0 1.073327 8.394737 4.462056 5 7 0 1.118730 11.163839 5.087793 6 7 0 2.143256 10.900676 5.930114 7 7 0 2.713879 12.533237 4.472607 8 7 0 -0.509844 7.358271 6.485082 9 7 0 3.787418 4.284661 11.983374 10 6 0 3.070930 11.746368 5.522118 11 6 0 1.479617 12.132316 4.227391 12 6 0 -0.105588 10.394860 5.142211 13 6 0 -0.065289 9.168647 4.189090 14 6 0 -1.364273 8.316395 4.369076 15 6 0 -1.369616 7.100466 3.431416 16 6 0 -1.497274 7.857340 5.797631 17 6 0 -2.208367 7.236607 8.038622 18 6 0 -0.889761 7.008688 7.764419 19 6 0 2.997214 4.747633 11.271982 20 6 0 0.110838 6.432110 8.681616 21 6 0 -0.107487 6.402870 10.064227 22 6 0 0.833224 5.848447 10.917195 23 6 0 2.017876 5.319984 10.391899 24 6 0 2.251837 5.352223 9.013042 25 6 0 1.301837 5.905447 8.168705 26 6 0 0.057837 9.654021 2.747352 27 6 0 1.183266 9.331004 1.991471 28 6 0 1.306144 9.807507 0.696402 29 6 0 0.343046 10.607135 0.103596 30 6 0 -0.785374 10.935822 0.846447 31 6 0 -0.906439 10.458293 2.140043 32 1 0 4.037464 11.801988 6.002400 33 1 0 0.820393 12.509004 3.458600 34 1 0 0.916338 7.957445 5.317656 35 1 0 -2.220430 8.952063 4.132491 36 1 0 -2.756617 7.023023 8.943960 37 1 0 -1.010532 6.831374 10.484945 38 1 0 0.658950 5.831174 11.986850 39 1 0 3.171048 4.943600 8.609182 40 1 0 1.477130 5.927174 7.099628 41 1 0 1.959029 8.713477 2.423649 42 1 0 0.474339 10.962661 -0.911099 43 1 0 -1.570769 11.558109 0.434479 44 1 0 -0.944901 11.045770 4.894997 45 1 0 -0.214858 10.059250 6.173904 46 1 0 -0.487711 6.482569 3.612507 47 1 0 -2.263835 6.495565 3.598426 48 1 0 -1.361999 7.422340 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898233 0.000000 3 F 8.727355 5.419646 0.000000 4 O 4.651720 4.243823 4.788017 0.000000 5 N 5.467730 3.874755 5.517431 2.839284 0.000000 6 N 5.980976 5.183555 6.110285 3.095104 1.352188 7 N 7.656856 5.292410 5.429622 4.451820 2.190481 8 N 2.553377 5.242923 7.426023 2.770076 4.368869 9 N 9.349631 12.645384 13.141365 8.990508 10.099209 10 C 7.258089 5.827187 6.012558 4.043214 2.083042 11 C 6.608461 3.987008 5.080816 3.766913 1.344797 12 C 4.095301 3.022240 5.800696 2.419286 1.446805 13 C 4.035226 2.884883 4.878792 1.403529 2.488043 14 C 2.848384 2.997897 5.891182 2.440631 3.845750 15 C 3.718425 3.811352 5.632899 2.950479 5.044447 16 C 1.733991 4.213252 7.179881 2.946276 4.275544 17 C 1.718386 6.313925 9.541749 4.990250 5.932968 18 C 2.539959 6.324298 8.795394 4.084170 5.335132 19 C 8.192656 11.533643 12.246689 7.961017 9.107172 20 C 3.986524 7.605649 9.489514 4.752155 6.026663 21 C 4.705034 8.677400 10.826690 6.061862 6.995379 22 C 6.079276 9.900608 11.619274 6.943346 7.894100 23 C 6.761467 10.172621 11.207494 6.746059 7.943088 24 C 6.292609 9.280964 9.921600 5.599754 7.103970 25 C 4.975592 7.967599 8.991493 4.470797 6.097231 26 C 5.263411 2.374593 3.622209 2.357377 2.980387 27 C 6.428859 3.623148 2.346651 2.644329 3.598702 28 C 7.598820 4.075782 1.343872 4.028682 4.599900 29 C 7.840700 3.615033 2.350686 4.942084 5.074823 30 C 6.919829 2.342498 3.607504 4.794216 4.654741 31 C 5.596005 1.355226 4.064711 3.683678 3.645317 32 H 8.055238 6.902118 6.646219 4.771596 3.124540 33 H 6.773013 3.363682 4.866874 4.242416 2.133716 34 H 4.137109 4.783517 5.734881 0.973612 3.220988 35 H 2.847016 2.274168 6.228897 3.356794 4.117590 36 H 2.454661 7.224229 10.620507 6.052894 6.858184 37 H 4.432942 8.679511 11.347461 6.562146 7.241081 38 H 6.778575 10.754673 12.658045 7.960282 8.731878 39 H 7.115236 9.727592 9.768456 5.788733 7.436636 40 H 4.914433 7.362410 7.999868 3.634379 5.621262 41 H 6.572387 4.511610 2.587767 2.245255 3.715917 42 H 8.874972 4.501432 2.594888 5.985301 6.036756 43 H 7.357885 2.554766 4.505994 5.763640 5.389080 44 H 4.133556 2.332078 6.139429 3.359860 2.075978 45 H 3.537317 3.865455 6.737771 2.713014 2.044067 46 H 4.210340 4.653573 5.518539 2.610548 5.164437 47 H 3.469068 4.387680 6.610589 3.935653 5.954221 48 H 4.613154 3.478439 4.914691 3.343574 5.238659 6 7 8 9 10 6 N 0.000000 7 N 2.261680 0.000000 8 N 4.460444 6.420492 0.000000 9 N 9.116845 11.207279 7.625271 0.000000 10 C 1.319938 1.359456 5.744966 9.896376 0.000000 11 C 2.203774 1.320709 5.643281 11.272395 2.087474 12 C 2.435968 3.601447 3.344787 9.964514 3.472920 13 C 3.302841 4.373171 2.957476 9.972338 4.272877 14 C 4.627970 5.867180 2.474981 10.038542 5.724093 15 C 5.746769 6.875610 3.182852 10.375921 6.758246 16 C 4.746883 6.430670 1.302565 8.885686 6.005742 17 C 6.066945 8.062211 2.305053 7.760444 7.385235 18 C 5.264165 7.371763 1.379583 6.862646 6.569672 19 C 8.192968 10.340571 6.483000 1.159675 9.058071 20 C 5.627572 7.855911 2.463287 5.387985 6.854627 21 C 6.510529 8.764002 3.726254 4.831171 7.699744 22 C 7.218876 9.473964 4.871039 3.508480 8.300581 23 C 7.146143 9.357001 5.080079 2.595374 8.131550 24 C 6.348351 8.508584 4.247551 3.510067 7.330932 25 C 5.538193 7.718977 2.868357 4.832883 6.652102 26 C 4.004134 4.280298 4.423048 11.315648 4.599562 27 C 4.347224 4.330486 5.191419 11.492837 4.675759 28 C 5.411794 4.865290 6.542582 12.808368 5.491920 29 C 6.105345 5.330945 7.211511 13.891238 6.172486 30 C 5.867007 5.286354 6.683486 13.754254 6.114733 31 C 4.884770 4.780476 5.352269 12.531448 5.377456 32 H 2.098956 2.151016 6.376332 9.609619 1.080719 33 H 3.231883 2.148043 6.120390 12.211258 3.147163 34 H 3.247005 4.988300 1.938011 8.134140 4.363486 35 H 5.105908 6.106382 3.316770 10.932303 6.143101 36 H 6.937450 8.960010 3.347605 7.717581 8.244955 37 H 6.874014 9.084640 4.065368 5.634834 8.089817 38 H 8.036608 10.276392 5.828170 3.489846 9.088450 39 H 6.612149 8.655799 4.887883 3.492747 7.471121 40 H 5.152398 7.216014 2.524633 5.646791 6.236326 41 H 4.136795 4.399840 4.942384 10.693258 4.476077 42 H 7.042111 6.038753 8.286358 14.894281 6.981602 43 H 6.665448 5.967877 7.441370 14.662543 6.889476 44 H 3.260251 3.972108 4.039219 10.878995 4.124441 45 H 2.515578 4.194345 2.734800 9.116689 3.750679 46 H 5.640297 6.899314 3.003170 9.652924 6.634615 47 H 6.653137 7.873711 3.486191 10.574172 7.728599 48 H 6.077385 6.861564 4.185587 11.333104 6.940670 11 12 13 14 15 11 C 0.000000 12 C 2.523593 0.000000 13 C 3.342384 1.553596 0.000000 14 C 4.761201 2.549910 1.563998 0.000000 15 C 5.837055 3.921430 2.559827 1.535486 0.000000 16 C 5.440860 2.967385 2.521410 1.506383 2.487595 17 C 7.217663 4.773409 4.810868 3.917142 4.684910 18 C 6.661537 4.353971 4.257717 3.669280 4.360459 19 C 10.318086 8.893404 8.893348 8.911158 9.277904 20 C 7.362474 5.317670 5.263311 4.931986 5.495730 21 C 8.331513 6.337368 6.493731 6.138065 6.787768 22 C 9.200995 7.409566 7.556351 7.334686 7.902970 23 C 9.203192 7.604123 7.591220 7.529396 7.943145 24 C 8.334773 6.780043 6.573026 6.590067 6.879377 25 C 7.371530 5.594224 5.324926 5.230487 5.568361 26 C 3.217750 2.512150 1.526223 2.538037 3.004365 27 C 3.596458 3.566524 2.532741 3.629379 3.683198 28 C 4.231160 4.701403 3.806290 4.779443 4.687010 29 C 4.541327 5.063000 4.350546 5.133882 5.128774 30 C 4.241764 4.382731 3.848986 4.427802 4.661905 31 C 3.585057 3.107796 2.563068 3.125048 3.627283 32 H 3.130871 4.459240 5.201457 6.632938 7.612541 33 H 1.080514 2.856850 3.532143 4.814530 5.835166 34 H 4.351495 2.648793 1.924646 2.495964 3.085109 35 H 4.879894 2.752045 2.166737 1.092269 2.154948 36 H 8.142271 5.731539 5.869901 4.953887 5.684884 37 H 8.570753 6.485535 6.781896 6.303513 7.067788 38 H 10.029312 8.262012 8.512832 8.264396 8.883785 39 H 8.587122 7.243788 6.918245 7.065648 7.216576 40 H 6.837656 5.128031 4.621410 4.608456 4.789192 41 H 3.895097 3.805295 2.724303 3.871266 3.833703 42 H 5.364956 6.107477 5.433380 6.185747 6.097061 43 H 4.901097 5.065830 4.698202 5.102196 5.375190 44 H 2.739447 1.090525 2.189889 2.811041 4.229406 45 H 3.310251 1.090397 2.180603 2.759728 4.196321 46 H 6.013992 4.218060 2.779551 2.168796 1.091947 47 H 6.795734 4.716546 3.511105 2.172220 1.092441 48 H 5.800281 4.242876 2.824216 2.173787 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431667 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735581 6.614203 5.702976 0.000000 20 C 3.596481 2.537591 1.474751 4.228312 0.000000 21 C 4.717079 3.035110 2.503615 3.719898 1.400048 22 C 5.973006 4.411852 3.775557 2.453675 2.420809 23 C 6.316784 5.203122 4.267286 1.435700 2.792613 24 C 5.538078 4.939009 3.764648 2.454368 2.420718 25 C 4.155346 3.756387 2.486703 3.720908 1.399618 26 C 3.866605 6.243164 5.750364 10.265568 6.752704 27 C 4.883015 7.242769 6.558774 10.508357 7.369649 28 C 6.138798 8.536364 7.912791 11.845038 8.751326 29 C 6.585604 8.990817 8.553177 12.888413 9.542913 30 C 5.873506 8.211971 7.955602 12.700134 9.081657 31 C 4.526808 6.845985 6.598004 11.456109 7.748367 32 H 6.799670 7.999956 7.096336 8.866484 7.171624 33 H 5.699178 7.612368 7.191535 11.226146 8.044378 34 H 2.462908 4.205596 3.185715 7.077212 3.780437 35 H 2.119921 4.266239 4.328774 9.791495 5.699080 36 H 3.490189 1.079738 2.208319 6.610873 2.939438 37 H 4.822908 2.753819 2.728972 4.585131 2.160758 38 H 6.860108 5.077918 4.649083 2.674430 3.403839 39 H 6.179638 5.875502 4.633399 2.675653 3.403791 40 H 3.777276 4.022339 2.685851 4.594617 2.150442 41 H 4.905380 7.146765 6.288540 9.751858 6.912496 42 H 7.650969 10.058722 9.631162 13.907513 10.615000 43 H 6.516478 8.769543 8.653844 13.590456 9.854894 44 H 3.359457 5.097886 4.953247 9.791462 6.061265 45 H 2.575768 3.926647 3.505874 8.032501 4.421633 46 H 2.771999 4.808298 4.204381 8.591988 5.104574 47 H 2.697879 4.501951 4.416659 9.466645 5.610875 48 H 3.440265 5.717010 5.413285 10.251242 6.539395 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407732 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386167 0.000000 26 C 8.008369 9.045990 9.003595 7.910624 6.707489 27 C 8.683859 9.587454 9.346232 8.140946 7.064469 28 C 10.067078 10.970980 10.707338 9.482109 8.429793 29 C 10.820952 11.824521 11.687951 10.518356 9.384622 30 C 10.294399 11.398298 11.424163 10.348647 9.125600 31 C 8.937420 10.065560 10.151205 9.126049 7.870811 32 H 7.926508 8.358649 8.084727 7.338386 6.851695 33 H 9.043238 9.999691 10.059156 9.171716 8.125506 34 H 5.098515 5.984113 5.823876 4.714511 3.533806 35 H 6.793262 8.061603 8.386622 7.535237 6.162732 36 H 2.942359 4.261483 5.271873 5.280241 4.280309 37 H 1.084486 2.133640 3.385883 3.872652 3.401376 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872391 3.407505 2.156282 1.083985 2.147817 40 H 3.395017 3.872290 3.391185 2.142870 1.083571 41 H 8.245474 9.034166 8.660963 7.402964 6.428266 42 H 11.899076 12.891568 12.727140 11.537985 10.426074 43 H 11.020424 12.176483 12.285878 11.256868 10.001135 44 H 6.998480 8.151120 8.472225 7.719709 6.495223 45 H 5.339968 6.428696 6.725862 6.025063 4.851151 46 H 6.463406 7.450198 7.320501 6.160242 4.928945 47 H 6.816525 7.973388 8.115807 7.142590 5.826638 48 H 7.844922 8.947016 8.939312 7.825655 6.543506 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824751 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381188 1.390394 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384225 32 H 5.571941 5.508154 6.292192 7.062032 7.112936 33 H 3.039456 3.519066 3.894069 3.886003 3.446263 34 H 3.197164 3.608521 4.993062 5.876728 5.635446 35 H 2.757147 4.038900 4.997521 5.053975 4.097898 36 H 7.296660 8.317846 9.606331 10.030244 9.206818 37 H 8.305365 9.121403 10.489992 11.129283 10.478446 38 H 10.017176 10.603364 11.987673 12.810984 12.339047 39 H 8.138870 8.185029 9.473519 10.602746 10.574500 40 H 5.903057 6.145379 7.489161 8.493094 8.325128 41 H 2.145678 1.081631 2.146286 3.402937 3.867574 42 H 3.907720 3.404379 2.147170 1.083164 2.162537 43 H 3.409882 3.868970 3.377846 2.162528 1.083423 44 H 2.748605 3.987478 4.922266 4.980836 4.053183 45 H 3.461189 4.469658 5.690330 6.120464 5.429149 46 H 3.332300 3.678791 4.772504 5.478563 5.250824 47 H 4.011276 4.743894 5.668815 5.992885 5.429099 48 H 2.669403 3.205985 3.958328 4.273996 3.879741 31 32 33 34 35 31 C 0.000000 32 H 6.416034 0.000000 33 H 2.987634 4.161771 0.000000 34 H 4.435536 4.999082 4.917518 0.000000 35 H 2.822260 7.126000 4.727850 3.497599 0.000000 36 H 7.843311 8.811970 8.542843 5.245362 5.211423 37 H 9.099603 8.383464 9.217228 5.628653 6.805501 38 H 10.991828 9.103770 10.832845 7.004672 8.928703 39 H 9.428017 7.388063 9.449308 5.000113 8.073201 40 H 7.128108 6.501743 7.550422 2.758970 5.623683 41 H 3.366856 5.163938 4.095563 3.167660 4.521609 42 H 3.386798 7.822839 4.648139 6.929941 6.061525 43 H 2.135387 7.906548 3.970789 6.557126 4.570429 44 H 2.817158 5.159668 2.705652 3.630510 2.567489 45 H 4.112123 4.598782 3.800779 2.535813 3.068477 46 H 4.260266 7.381397 6.168690 2.655964 3.061226 47 H 4.435383 8.581585 6.759694 3.899531 2.514258 48 H 3.079913 7.835934 5.637721 3.749937 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336702 0.000000 38 H 4.727132 2.458310 0.000000 39 H 6.290730 4.956590 4.301983 0.000000 40 H 4.746267 4.297256 4.956165 2.472960 0.000000 41 H 8.222494 8.794606 10.072373 7.344508 5.464476 42 H 11.094233 12.212379 13.882483 11.581757 9.514908 43 H 9.715169 11.120600 13.085362 11.535265 9.242366 44 H 5.988231 7.000926 8.947555 8.244555 6.076731 45 H 4.832434 5.444019 7.240891 6.600364 4.560026 46 H 5.819314 6.901117 8.477545 6.381356 4.040926 47 H 5.394050 7.007687 8.907848 7.553425 5.155221 48 H 6.714870 8.126426 9.937832 8.087027 5.700774 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519446 0.000000 44 H 4.469895 5.977617 4.533257 0.000000 45 H 4.538866 7.175543 6.084905 1.772509 0.000000 46 H 3.518078 6.438927 6.085555 4.761996 4.407703 47 H 4.912415 6.912913 6.010013 4.911726 4.850902 48 H 3.563363 5.175695 4.578546 4.426054 4.754458 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321907 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5412272370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4987736249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000008 -0.000010 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2346 2292. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 4 cycles NFock= 4 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 0.000000779 0.000000695 0.000001282 2 9 0.000000224 0.000001587 0.000001470 3 9 -0.000000886 0.000000025 -0.000000420 4 8 0.000000136 -0.000000626 -0.000000138 5 7 0.000001363 -0.000000654 0.000000201 6 7 0.000000506 0.000000395 -0.000001109 7 7 0.000003499 -0.000000305 0.000000355 8 7 -0.000000601 0.000000928 -0.000000842 9 7 -0.000000664 -0.000002740 -0.000001756 10 6 0.000002196 -0.000001723 0.000000481 11 6 -0.000000274 -0.000001699 0.000001262 12 6 0.000000879 0.000000924 0.000000489 13 6 -0.000000858 0.000000712 0.000000462 14 6 -0.000000289 0.000001024 0.000000373 15 6 -0.000001433 0.000000782 -0.000000219 16 6 0.000000979 0.000000291 0.000000610 17 6 -0.000000437 0.000000931 0.000001082 18 6 -0.000001028 0.000000236 -0.000000420 19 6 0.000000317 -0.000002529 -0.000001573 20 6 -0.000000277 -0.000000684 -0.000000601 21 6 -0.000000124 -0.000000620 0.000000453 22 6 0.000000899 -0.000001263 -0.000000075 23 6 -0.000000341 -0.000001979 -0.000001146 24 6 -0.000000596 -0.000001660 -0.000001073 25 6 0.000000384 -0.000000824 -0.000000636 26 6 -0.000000045 0.000000418 0.000000239 27 6 -0.000000824 0.000000424 -0.000000107 28 6 -0.000001097 0.000000740 -0.000000308 29 6 -0.000000778 0.000001201 0.000000688 30 6 0.000000451 0.000001236 -0.000000232 31 6 0.000000295 0.000000799 0.000001279 32 1 0.000001528 -0.000001761 -0.000000605 33 1 0.000001237 0.000000414 0.000000391 34 1 -0.000001028 0.000000360 -0.000000752 35 1 -0.000000213 0.000001646 0.000000524 36 1 0.000000373 0.000001009 0.000000266 37 1 0.000000506 -0.000000263 0.000000073 38 1 0.000000432 -0.000001413 -0.000000880 39 1 -0.000000952 -0.000002004 -0.000001556 40 1 -0.000000794 -0.000000831 -0.000000975 41 1 -0.000000558 -0.000000320 -0.000000286 42 1 -0.000000624 0.000001167 0.000000710 43 1 0.000000102 0.000001809 0.000001142 44 1 0.000001186 0.000000614 0.000001136 45 1 0.000000872 -0.000000024 0.000000298 46 1 -0.000001487 0.000000804 -0.000000110 47 1 -0.000001544 0.000001457 0.000000267 48 1 -0.000001390 0.000001291 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003499 RMS 0.000001005 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 0.000002030 RMS 0.000000313 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 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= -1.26D-10 DEPred=-1.61D-10 R= 7.78D-01 Trust test= 7.78D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00002 0.00306 0.00389 0.00424 0.00604 Eigenvalues --- 0.00764 0.00940 0.01100 0.01319 0.01435 Eigenvalues --- 0.01505 0.01571 0.01655 0.01781 0.01844 Eigenvalues --- 0.01918 0.02003 0.02046 0.02080 0.02111 Eigenvalues --- 0.02117 0.02211 0.02283 0.02285 0.02368 Eigenvalues --- 0.02442 0.02585 0.02660 0.02730 0.02809 Eigenvalues --- 0.03155 0.03490 0.03941 0.04152 0.04519 Eigenvalues --- 0.04628 0.04866 0.04973 0.05172 0.05349 Eigenvalues --- 0.05534 0.05766 0.06082 0.06502 0.06835 Eigenvalues --- 0.07226 0.07303 0.08102 0.08284 0.10460 Eigenvalues --- 0.11127 0.12908 0.13167 0.13352 0.13695 Eigenvalues --- 0.13865 0.14130 0.14291 0.14788 0.15073 Eigenvalues --- 0.15251 0.15425 0.15758 0.16043 0.16112 Eigenvalues --- 0.16230 0.17473 0.18089 0.18282 0.19403 Eigenvalues --- 0.19624 0.19957 0.20818 0.21322 0.21740 Eigenvalues --- 0.21925 0.22324 0.22561 0.23010 0.23416 Eigenvalues --- 0.23903 0.24335 0.24583 0.25519 0.25857 Eigenvalues --- 0.27233 0.27956 0.28785 0.29091 0.29711 Eigenvalues --- 0.30182 0.30907 0.31601 0.32257 0.33425 Eigenvalues --- 0.33680 0.34034 0.34189 0.34512 0.34692 Eigenvalues --- 0.34868 0.35323 0.35483 0.35506 0.35615 Eigenvalues --- 0.35744 0.35895 0.35945 0.36382 0.36567 Eigenvalues --- 0.37059 0.37281 0.37611 0.38215 0.38865 Eigenvalues --- 0.39790 0.40870 0.41743 0.42618 0.43272 Eigenvalues --- 0.43793 0.44820 0.45181 0.46160 0.46590 Eigenvalues --- 0.47760 0.47882 0.48329 0.49267 0.49934 Eigenvalues --- 0.50134 0.50760 0.52981 0.54305 0.57456 Eigenvalues --- 0.60118 0.65137 1.25120 Eigenvalue 1 is 2.18D-05 Eigenvector: D61 D15 D60 D62 D14 1 0.25531 -0.23785 0.23553 0.23456 -0.23361 D16 D13 D58 D57 D59 1 -0.22166 -0.21444 0.20755 0.18777 0.18680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-4.54202303D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08864 0.01971 0.36833 0.12350 0.39982 Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56101 R4 2.53955 0.00000 0.00000 0.00000 0.00000 2.53955 R5 2.65228 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55527 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00000 0.00000 2.73406 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60704 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71308 0.00000 0.00000 0.00000 0.00000 2.71308 R33 2.64571 0.00000 0.00000 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 0.00000 0.00000 0.00000 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 0.00000 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86269 0.00000 -0.00001 0.00000 -0.00001 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11098 0.00000 0.00000 0.00000 0.00000 2.11098 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25742 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78553 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95816 0.00000 0.00000 0.00000 0.00000 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12253 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A21 1.91446 0.00000 0.00000 0.00000 0.00000 1.91445 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 0.00000 0.00000 1.86882 A24 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A25 1.90775 0.00000 0.00000 0.00000 0.00000 1.90776 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A34 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A35 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89609 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 0.00000 0.00000 0.00000 0.00000 2.14496 A41 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 0.00000 0.00000 2.20850 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07915 0.00000 0.00000 0.00000 0.00000 2.07915 A51 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 A52 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A53 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09359 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A60 2.08858 0.00000 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D88 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D89 3.13873 0.00000 0.00001 0.00000 0.00001 3.13873 D90 0.00096 0.00000 0.00001 0.00000 0.00001 0.00096 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D92 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D95 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00005 D98 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D99 3.13873 0.00000 -0.00001 0.00000 -0.00001 3.13872 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00001 0.00000 0.00001 -3.10886 D102 0.02626 0.00000 0.00000 0.00000 0.00000 0.02627 D103 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 0.00000 0.00000 -0.02330 D106 3.10759 0.00000 0.00000 0.00000 0.00000 3.10759 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D109 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D110 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D111 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D112 -3.13509 0.00000 0.00000 0.00000 0.00000 -3.13509 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D121 3.13199 0.00000 0.00000 0.00000 0.00000 3.13198 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 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 0.000021 0.000004 NO Predicted change in Energy=-7.050200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992088 7.926242 6.673693 2 9 0 -2.014837 10.809358 2.836354 3 9 0 2.403562 9.481233 -0.007305 4 8 0 1.073325 8.394742 4.462050 5 7 0 1.118722 11.163833 5.087796 6 7 0 2.143229 10.900677 5.930140 7 7 0 2.713888 12.533223 4.472631 8 7 0 -0.509837 7.358275 6.485078 9 7 0 3.787396 4.284619 11.983375 10 6 0 3.070914 11.746362 5.522156 11 6 0 1.479628 12.132302 4.227394 12 6 0 -0.105600 10.394859 5.142201 13 6 0 -0.065295 9.168645 4.189080 14 6 0 -1.364274 8.316383 4.369067 15 6 0 -1.369607 7.100449 3.431412 16 6 0 -1.497269 7.857336 5.797625 17 6 0 -2.208353 7.236637 8.038630 18 6 0 -0.889750 7.008708 7.764421 19 6 0 2.997205 4.747606 11.271977 20 6 0 0.110849 6.432129 8.681619 21 6 0 -0.107468 6.402900 10.064232 22 6 0 0.833239 5.848465 10.917197 23 6 0 2.017876 5.319975 10.391896 24 6 0 2.251832 5.352206 9.013038 25 6 0 1.301840 5.905447 8.168705 26 6 0 0.057831 9.654018 2.747343 27 6 0 1.183264 9.331013 1.991464 28 6 0 1.306143 9.807523 0.696397 29 6 0 0.343041 10.607145 0.103592 30 6 0 -0.785385 10.935819 0.846440 31 6 0 -0.906449 10.458284 2.140034 32 1 0 4.037439 11.801984 6.002457 33 1 0 0.820421 12.508987 3.458586 34 1 0 0.916331 7.957453 5.317650 35 1 0 -2.220435 8.952044 4.132478 36 1 0 -2.756598 7.023068 8.943974 37 1 0 -1.010503 6.831421 10.484953 38 1 0 0.658970 5.831199 11.986853 39 1 0 3.171032 4.943563 8.609175 40 1 0 1.477127 5.927167 7.099626 41 1 0 1.959032 8.713491 2.423642 42 1 0 0.474335 10.962680 -0.911100 43 1 0 -1.570784 11.558101 0.434472 44 1 0 -0.944910 11.045772 4.894985 45 1 0 -0.214877 10.059246 6.173893 46 1 0 -0.487698 6.482559 3.612508 47 1 0 -2.263823 6.495543 3.598423 48 1 0 -1.361990 7.422317 2.387655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898219 0.000000 3 F 8.727358 5.419646 0.000000 4 O 4.651713 4.243819 4.788019 0.000000 5 N 5.467707 3.874769 5.517428 2.839276 0.000000 6 N 5.980937 5.183566 6.110307 3.095108 1.352187 7 N 7.656834 5.292443 5.429620 4.451807 2.190482 8 N 2.553376 5.242918 7.426028 2.770074 4.368853 9 N 9.349628 12.645399 13.141393 8.990530 10.099229 10 C 7.258054 5.827210 6.012579 4.043210 2.083043 11 C 6.608446 3.987036 5.080797 3.766895 1.344796 12 C 4.095284 3.022239 5.800691 2.419285 1.446805 13 C 4.035217 2.884878 4.878793 1.403529 2.488044 14 C 2.848384 2.997893 5.891188 2.440629 3.845752 15 C 3.718435 3.811354 5.632914 2.950479 5.044450 16 C 1.733991 4.213245 7.179885 2.946272 4.275534 17 C 1.718385 6.313910 9.541753 4.990244 5.932935 18 C 2.539957 6.324287 8.795398 4.084166 5.335105 19 C 8.192654 11.533653 12.246708 7.961032 9.107183 20 C 3.986522 7.605643 9.489519 4.752155 6.026641 21 C 4.705036 8.677393 10.826693 6.061861 6.995352 22 C 6.079277 9.900607 11.619280 6.943348 7.894083 23 C 6.761465 10.172626 11.207507 6.746069 7.943088 24 C 6.292606 9.280970 9.921617 5.599768 7.103976 25 C 4.975589 7.967600 8.991506 4.470805 6.097225 26 C 5.263406 2.374592 3.622209 2.357376 2.980394 27 C 6.428858 3.623147 2.346651 2.644330 3.598703 28 C 7.598820 4.075782 1.343872 4.028684 4.599901 29 C 7.840698 3.615033 2.350686 4.942084 5.074827 30 C 6.919824 2.342499 3.607504 4.794216 4.654751 31 C 5.595998 1.355226 4.064710 3.683676 3.645328 32 H 8.055196 6.902142 6.646253 4.771596 3.124541 33 H 6.773012 3.363718 4.866829 4.242395 2.133717 34 H 4.137096 4.783507 5.734885 0.973612 3.220973 35 H 2.847015 2.274164 6.228900 3.356793 4.117598 36 H 2.454660 7.224211 10.620510 6.052887 6.858145 37 H 4.432946 8.679501 11.347459 6.562139 7.241043 38 H 6.778576 10.754670 12.658048 7.960283 8.731858 39 H 7.115231 9.727602 9.768479 5.788752 7.436655 40 H 4.914428 7.362411 7.999884 3.634390 5.621262 41 H 6.572387 4.511610 2.587768 2.245258 3.715913 42 H 8.874972 4.501432 2.594888 5.985301 6.036758 43 H 7.357879 2.554767 4.505993 5.763639 5.389092 44 H 4.133546 2.332080 6.139421 3.359860 2.075979 45 H 3.537288 3.865448 6.737769 2.713014 2.044066 46 H 4.210349 4.653575 5.518559 2.610547 5.164435 47 H 3.469085 4.387681 6.610606 3.935653 5.954223 48 H 4.613164 3.478446 4.914708 3.343573 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460418 6.420470 0.000000 9 N 9.116862 11.207282 7.625277 0.000000 10 C 1.319937 1.359456 5.744938 9.896378 0.000000 11 C 2.203772 1.320711 5.643265 11.272407 2.087475 12 C 2.435966 3.601449 3.344783 9.964543 3.472919 13 C 3.302847 4.373173 2.957475 9.972360 4.272883 14 C 4.627969 5.867185 2.474982 10.038551 5.724095 15 C 5.746772 6.875617 3.182853 10.375917 6.758251 16 C 4.746863 6.430659 1.302565 8.885690 6.005723 17 C 6.066892 8.062172 2.305054 7.760440 7.385182 18 C 5.264121 7.371727 1.379584 6.862647 6.569626 19 C 8.192972 10.340562 6.483005 1.159674 9.058061 20 C 5.627533 7.855873 2.463289 5.387985 6.854580 21 C 6.510481 8.763956 3.726257 4.831168 7.699686 22 C 7.218840 9.473925 4.871043 3.508475 8.300532 23 C 7.146133 9.356980 5.080082 2.595374 8.131526 24 C 6.348353 8.508572 4.247554 3.510071 7.330920 25 C 5.538179 7.718954 2.868359 4.832886 6.652077 26 C 4.004153 4.280313 4.423047 11.315670 4.599583 27 C 4.347246 4.330490 5.191421 11.492862 4.675780 28 C 5.411817 4.865298 6.542585 12.808394 5.491946 29 C 6.105366 5.330965 7.211513 13.891262 6.172515 30 C 5.867028 5.286385 6.683486 13.754276 6.114765 31 C 4.884788 4.780504 5.352267 12.531468 5.377483 32 H 2.098956 2.151016 6.376299 9.609614 1.080719 33 H 3.231882 2.148044 6.120382 12.211274 3.147164 34 H 3.246997 4.988280 1.938004 8.134164 4.363472 35 H 5.105911 6.106398 3.316771 10.932314 6.143110 36 H 6.937388 8.959963 3.347606 7.717572 8.244892 37 H 6.873950 9.084583 4.065371 5.634830 8.089744 38 H 8.036567 10.276349 5.828173 3.489838 9.088395 39 H 6.612171 8.655802 4.887885 3.492756 7.471130 40 H 5.152397 7.216000 2.524632 5.646796 6.236313 41 H 4.136815 4.399831 4.942386 10.693284 4.476090 42 H 7.042131 6.038771 8.286360 14.894306 6.981631 43 H 6.665468 5.967914 7.441369 14.662564 6.889509 44 H 3.260245 3.972115 4.039222 10.879025 4.124441 45 H 2.515568 4.194344 2.734792 9.116721 3.750673 46 H 5.640298 6.899312 3.003169 9.652916 6.634614 47 H 6.653136 7.873718 3.486194 10.574160 7.728601 48 H 6.077396 6.861579 4.185587 11.333101 6.940685 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553597 0.000000 14 C 4.761206 2.549913 1.563998 0.000000 15 C 5.837060 3.921435 2.559829 1.535487 0.000000 16 C 5.440852 2.967381 2.521408 1.506384 2.487597 17 C 7.217635 4.773388 4.810860 3.917144 4.684922 18 C 6.661511 4.353958 4.257712 3.669281 4.360464 19 C 10.318088 8.893426 8.893364 8.911164 9.277898 20 C 7.362449 5.317665 5.263312 4.931988 5.495732 21 C 8.331483 6.337360 6.493730 6.138069 6.787774 22 C 9.200972 7.409568 7.556355 7.334691 7.902972 23 C 9.203184 7.604137 7.591231 7.529401 7.943140 24 C 8.334770 6.780060 6.573040 6.590071 6.879369 25 C 7.371517 5.594232 5.324935 5.230490 5.568357 26 C 3.217755 2.512151 1.526222 2.538038 3.004371 27 C 3.596447 3.566523 2.532742 3.629383 3.683208 28 C 4.231150 4.701399 3.806290 4.779448 4.687024 29 C 4.541329 5.062995 4.350544 5.133886 5.128788 30 C 4.241781 4.382728 3.848984 4.427805 4.661916 31 C 3.585076 3.107795 2.563065 3.125049 3.627289 32 H 3.130872 4.459239 5.201465 6.632939 7.612546 33 H 1.080514 2.856853 3.532138 4.814540 5.835173 34 H 4.351474 2.648787 1.924642 2.495957 3.085103 35 H 4.879909 2.752051 2.166737 1.092269 2.154949 36 H 8.142236 5.731513 5.869891 4.953888 5.684898 37 H 8.570714 6.485518 6.781891 6.303517 7.067798 38 H 10.029286 8.262011 8.512835 8.264401 8.883788 39 H 8.587131 7.243815 6.918263 7.065651 7.216564 40 H 6.837648 5.128042 4.621420 4.608456 4.789184 41 H 3.895076 3.805294 2.724305 3.871270 3.833711 42 H 5.364955 6.107470 5.433378 6.185752 6.097078 43 H 4.901120 5.065827 4.698200 5.102197 5.375201 44 H 2.739454 1.090524 2.189892 2.811052 4.229419 45 H 3.310251 1.090397 2.180602 2.759725 4.196318 46 H 6.013988 4.218063 2.779554 2.168796 1.091947 47 H 6.795740 4.716550 3.511108 2.172221 1.092441 48 H 5.800292 4.242882 2.824219 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226552 1.365963 0.000000 19 C 7.735584 6.614200 5.702978 0.000000 20 C 3.596482 2.537591 1.474752 4.228312 0.000000 21 C 4.717083 3.035111 2.503617 3.719898 1.400049 22 C 5.973009 4.411853 3.775559 2.453673 2.420809 23 C 6.316785 5.203121 4.267287 1.435700 2.792613 24 C 5.538079 4.939008 3.764649 2.454370 2.420719 25 C 4.155346 3.756386 2.486704 3.720909 1.399619 26 C 3.866604 6.243159 5.750361 10.265583 6.752704 27 C 4.883016 7.242768 6.558775 10.508374 7.369652 28 C 6.138800 8.536364 7.912792 11.845056 8.751330 29 C 6.585606 8.990815 8.553176 12.888430 9.542915 30 C 5.873506 8.211965 7.955599 12.700150 9.081657 31 C 4.526806 6.845976 6.597999 11.456123 7.748365 32 H 6.799647 7.999894 7.096281 8.866464 7.171566 33 H 5.699180 7.612355 7.191521 11.226153 8.044363 34 H 2.462898 4.205586 3.185708 7.077229 3.780437 35 H 2.119922 4.266239 4.328775 9.791503 5.699083 36 H 3.490190 1.079737 2.208319 6.610869 2.939438 37 H 4.822913 2.753823 2.728975 4.585131 2.160759 38 H 6.860112 5.077919 4.649085 2.674428 3.403840 39 H 6.179638 5.875499 4.633399 2.675656 3.403791 40 H 3.777273 4.022338 2.685850 4.594618 2.150442 41 H 4.905382 7.146767 6.288542 9.751876 6.912501 42 H 7.650972 10.058721 9.631162 13.907530 10.615002 43 H 6.516477 8.769536 8.653840 13.590471 9.854893 44 H 3.359462 5.097872 4.953240 9.791486 6.061264 45 H 2.575755 3.926616 3.505855 8.032526 4.421625 46 H 2.771999 4.808309 4.204386 8.591978 5.104575 47 H 2.697883 4.501970 4.416668 9.466633 5.610879 48 H 3.440267 5.717021 5.413290 10.251237 6.539397 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788416 2.425799 1.398937 0.000000 25 C 2.413842 2.788735 2.407918 1.386167 0.000000 26 C 8.008368 9.045994 9.003605 7.910636 6.707496 27 C 8.683860 9.587458 9.346243 8.140961 7.064479 28 C 10.067079 10.970985 10.707350 9.482125 8.429804 29 C 10.820951 11.824524 11.687962 10.518369 9.384631 30 C 10.294398 11.398300 11.424172 10.348659 9.125607 31 C 8.937418 10.065562 10.151214 9.126059 7.870815 32 H 7.926435 8.358585 8.084692 7.338367 6.851662 33 H 9.043221 9.999680 10.059155 9.171717 8.125498 34 H 5.098514 5.984117 5.823888 4.714528 3.533817 35 H 6.793267 8.061609 8.386628 7.535242 6.162735 36 H 2.942360 4.261482 5.271870 5.280239 4.280308 37 H 1.084486 2.133641 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156818 3.407377 3.872603 39 H 3.872392 3.407505 2.156282 1.083985 2.147816 40 H 3.395018 3.872290 3.391185 2.142870 1.083571 41 H 8.245475 9.034171 8.660975 7.402980 6.428278 42 H 11.899076 12.891571 12.727150 11.537999 10.426083 43 H 11.020421 12.176485 12.285886 11.256879 10.001141 44 H 6.998478 8.151125 8.472242 7.719729 6.495234 45 H 5.339958 6.428698 6.725878 6.025083 4.851160 46 H 6.463410 7.450196 7.320493 6.160231 4.928938 47 H 6.816534 7.973390 8.115799 7.142577 5.826632 48 H 7.844927 8.947018 8.939308 7.825649 6.543502 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720871 2.393842 1.384226 32 H 5.571966 5.508183 6.292228 7.062070 7.112973 33 H 3.039450 3.519037 3.894036 3.885984 3.446270 34 H 3.197160 3.608522 4.993064 5.876727 5.635443 35 H 2.757148 4.038902 4.997524 5.053977 4.097899 36 H 7.296653 8.317843 9.606330 10.030240 9.206810 37 H 8.305360 9.121400 10.489988 11.129278 10.478439 38 H 10.017178 10.603366 11.987676 12.810986 12.339048 39 H 8.138887 8.185049 9.473540 10.602765 10.574517 40 H 5.903066 6.145392 7.489175 8.493106 8.325136 41 H 2.145679 1.081631 2.146286 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748606 3.987475 4.922259 4.980829 4.053178 45 H 3.461188 4.469657 5.690327 6.120459 5.429145 46 H 3.332307 3.678803 4.772521 5.478579 5.250836 47 H 4.011282 4.743904 5.668829 5.992901 5.429111 48 H 2.669411 3.205995 3.958344 4.274014 3.879756 31 32 33 34 35 31 C 0.000000 32 H 6.416064 0.000000 33 H 2.987648 4.161771 0.000000 34 H 4.435530 4.999069 4.917497 0.000000 35 H 2.822260 7.126007 4.727873 3.497592 0.000000 36 H 7.843300 8.811895 8.542825 5.245352 5.211422 37 H 9.099595 8.383375 9.217205 5.628647 6.805507 38 H 10.991828 9.103698 10.832832 7.004674 8.928710 39 H 9.428032 7.388069 9.449316 5.000134 8.073206 40 H 7.128114 6.501727 7.550417 2.758984 5.623684 41 H 3.366856 5.163960 4.095526 3.167664 4.521611 42 H 3.386798 7.822878 4.648117 6.929940 6.061527 43 H 2.135387 7.906586 3.970807 6.557121 4.570429 44 H 2.817157 5.159666 2.705667 3.630506 2.567504 45 H 4.112119 4.598773 3.800785 2.535808 3.068475 46 H 4.260273 7.381396 6.168688 2.655959 3.061226 47 H 4.435390 8.581585 6.759707 3.899526 2.514259 48 H 3.079923 7.835950 5.637732 3.749932 2.474146 36 37 38 39 40 36 H 0.000000 37 H 2.336706 0.000000 38 H 4.727131 2.458310 0.000000 39 H 6.290726 4.956591 4.301984 0.000000 40 H 4.746266 4.297257 4.956165 2.472959 0.000000 41 H 8.222495 8.794604 10.072376 7.344529 5.464491 42 H 11.094230 12.212373 13.882484 11.581777 9.514920 43 H 9.715158 11.120593 13.085362 11.535280 9.242373 44 H 5.988211 7.000914 8.947558 8.244582 6.076744 45 H 4.832399 5.443998 7.240891 6.600393 4.560037 46 H 5.819328 6.901125 8.477545 6.381339 4.040915 47 H 5.394073 7.007704 8.907852 7.553405 5.155209 48 H 6.714883 8.126435 9.937834 8.087016 5.700766 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469893 5.977606 4.533252 0.000000 45 H 4.538867 7.175537 6.084899 1.772508 0.000000 46 H 3.518089 6.438946 6.085566 4.762006 4.407700 47 H 4.912424 6.912931 6.010024 4.911740 4.850898 48 H 3.563370 5.175716 4.578561 4.426068 4.754457 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321914 0.0729800 0.0655226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5414398052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4989862150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000002 0.000008 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3605 3438. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000044 0.000001339 0.000000800 2 9 0.000000361 0.000001626 0.000001115 3 9 -0.000001078 0.000000047 -0.000000390 4 8 -0.000000328 -0.000000230 -0.000000224 5 7 0.000000952 -0.000000146 0.000000160 6 7 0.000001562 -0.000001124 0.000000044 7 7 0.000001296 -0.000001076 0.000000139 8 7 -0.000000204 0.000000183 0.000000194 9 7 -0.000000091 -0.000002841 -0.000001743 10 6 0.000001631 -0.000001239 -0.000000186 11 6 0.000001632 -0.000000044 0.000000368 12 6 0.000000569 0.000000124 0.000000444 13 6 0.000000021 0.000000529 0.000000236 14 6 -0.000000356 0.000001050 0.000000430 15 6 -0.000001194 0.000001173 0.000000167 16 6 -0.000000279 0.000000955 0.000000311 17 6 0.000000188 0.000000585 0.000000424 18 6 -0.000000062 0.000000035 0.000000145 19 6 -0.000000210 -0.000002443 -0.000001448 20 6 -0.000000111 -0.000000535 -0.000000328 21 6 0.000000238 -0.000000711 -0.000000502 22 6 0.000000119 -0.000001267 -0.000000629 23 6 -0.000000115 -0.000001734 -0.000001011 24 6 -0.000000451 -0.000001508 -0.000001222 25 6 -0.000000652 -0.000000865 -0.000000698 26 6 -0.000000175 0.000000668 0.000000284 27 6 -0.000000552 0.000000253 -0.000000097 28 6 -0.000000675 0.000000440 -0.000000007 29 6 -0.000000492 0.000000991 0.000000362 30 6 -0.000000140 0.000001431 0.000000769 31 6 -0.000000027 0.000001230 0.000000764 32 1 0.000001687 -0.000001888 -0.000000411 33 1 0.000001318 0.000000149 0.000000728 34 1 -0.000000307 -0.000000236 -0.000000308 35 1 -0.000000204 0.000001526 0.000000748 36 1 0.000000229 0.000000754 0.000000500 37 1 0.000000577 -0.000000400 0.000000049 38 1 0.000000523 -0.000001450 -0.000000593 39 1 -0.000000776 -0.000001905 -0.000001460 40 1 -0.000000744 -0.000000850 -0.000000812 41 1 -0.000000777 -0.000000173 -0.000000429 42 1 -0.000000612 0.000001145 0.000000428 43 1 0.000000062 0.000001887 0.000001114 44 1 0.000001026 0.000000730 0.000000824 45 1 0.000000915 0.000000101 0.000000528 46 1 -0.000001470 0.000000747 -0.000000157 47 1 -0.000001502 0.000001573 0.000000336 48 1 -0.000001368 0.000001394 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002841 RMS 0.000000898 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 0.000000560 RMS 0.000000123 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 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= -9.09D-12 DEPred=-7.05D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00003 0.00029 0.00147 0.00256 Eigenvalues --- 0.00507 0.00672 0.00845 0.01036 0.01243 Eigenvalues --- 0.01379 0.01476 0.01587 0.01640 0.01733 Eigenvalues --- 0.01788 0.01867 0.01979 0.02021 0.02037 Eigenvalues --- 0.02057 0.02143 0.02225 0.02234 0.02292 Eigenvalues --- 0.02356 0.02421 0.02541 0.02660 0.02913 Eigenvalues --- 0.03085 0.03272 0.03403 0.03663 0.03737 Eigenvalues --- 0.04438 0.04497 0.04735 0.05146 0.05283 Eigenvalues --- 0.05499 0.05580 0.05917 0.06404 0.06718 Eigenvalues --- 0.07264 0.07810 0.08122 0.08652 0.09114 Eigenvalues --- 0.09803 0.11330 0.11960 0.12454 0.13025 Eigenvalues --- 0.13668 0.13904 0.14158 0.14455 0.14729 Eigenvalues --- 0.15097 0.15343 0.15659 0.15749 0.15851 Eigenvalues --- 0.16231 0.16479 0.17056 0.17738 0.17970 Eigenvalues --- 0.19086 0.19735 0.20301 0.20848 0.21038 Eigenvalues --- 0.21322 0.21775 0.22012 0.23138 0.23489 Eigenvalues --- 0.23734 0.24194 0.24288 0.25415 0.25602 Eigenvalues --- 0.25998 0.27680 0.27823 0.28691 0.29572 Eigenvalues --- 0.30266 0.31159 0.31990 0.32388 0.33067 Eigenvalues --- 0.33615 0.33674 0.34147 0.34412 0.34809 Eigenvalues --- 0.34959 0.35317 0.35499 0.35521 0.35660 Eigenvalues --- 0.35714 0.35800 0.35952 0.36535 0.36984 Eigenvalues --- 0.37094 0.37714 0.38133 0.39080 0.39126 Eigenvalues --- 0.40573 0.41573 0.42324 0.42869 0.44288 Eigenvalues --- 0.44575 0.45149 0.46314 0.46946 0.47443 Eigenvalues --- 0.48097 0.49044 0.49169 0.50530 0.51562 Eigenvalues --- 0.51933 0.52821 0.55011 0.59259 0.61483 Eigenvalues --- 0.64127 0.73801 1.27225 Eigenvalue 1 is 1.19D-09 Eigenvector: D17 D19 D18 D65 D74 1 -0.28124 -0.27357 -0.24389 -0.21412 0.21239 D66 D12 D67 D13 D63 1 -0.19673 0.19460 -0.18552 0.18449 -0.18058 Eigenvalue 2 is 3.32D-05 Eigenvector: D13 D106 D14 D25 D81 1 -0.24837 -0.23901 -0.19175 0.18526 -0.17556 D73 D16 D11 D50 D6 1 -0.17554 -0.17006 -0.16631 -0.15488 -0.15123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-1.14487997D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35509 0.25103 0.10091 -0.09899 0.39196 Iteration 1 RMS(Cart)= 0.00027388 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 3.27677 0.00000 0.00000 0.00005 0.00005 3.27681 R2 3.24728 0.00000 0.00000 0.00002 0.00002 3.24730 R3 2.56101 0.00000 0.00000 0.00000 0.00000 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65229 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00002 0.00002 1.83988 R7 2.55526 0.00000 0.00000 0.00002 0.00002 2.55528 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54129 R9 2.73406 0.00000 0.00000 -0.00002 -0.00002 2.73404 R10 2.49432 0.00000 0.00000 -0.00004 -0.00004 2.49428 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00000 -0.00001 2.49578 R13 2.46149 0.00000 0.00000 -0.00002 -0.00002 2.46147 R14 2.60704 0.00000 0.00000 0.00003 0.00003 2.60707 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19145 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04227 R17 2.04188 0.00000 0.00000 -0.00001 -0.00001 2.04187 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93587 R19 2.06079 0.00000 0.00000 0.00001 0.00001 2.06080 R20 2.06055 0.00000 0.00000 0.00003 0.00003 2.06058 R21 2.95553 0.00000 0.00000 -0.00002 -0.00002 2.95551 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90165 0.00000 0.00000 0.00003 0.00003 2.90168 R24 2.84665 0.00000 0.00000 0.00003 0.00003 2.84669 R25 2.06409 0.00000 0.00000 0.00001 0.00001 2.06409 R26 2.06348 0.00000 0.00000 0.00001 0.00001 2.06349 R27 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00000 0.00000 0.00001 0.00001 2.78688 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 0.00000 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00003 0.00003 2.64493 R35 2.61840 0.00000 0.00000 0.00004 0.00004 2.61843 R36 2.04938 0.00000 0.00000 -0.00001 -0.00001 2.04938 R37 2.64468 0.00000 0.00000 0.00001 0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04826 R39 2.64361 0.00000 0.00000 0.00002 0.00002 2.64362 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61949 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63363 0.00000 0.00000 -0.00001 -0.00001 2.63362 R44 2.63582 0.00000 0.00000 -0.00003 -0.00003 2.63579 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61738 0.00000 0.00000 0.00003 0.00003 2.61740 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 2.61581 0.00000 0.00000 -0.00001 -0.00001 2.61579 R51 2.04737 0.00000 0.00000 -0.00001 -0.00001 2.04736 A1 1.56298 0.00000 0.00000 -0.00001 -0.00001 1.56298 A2 1.86268 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-0.00012 0.00080 D123 -0.00868 0.00000 0.00000 0.00005 0.00005 -0.00863 D124 -3.13975 0.00000 0.00000 -0.00008 -0.00008 -3.13983 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001756 0.000006 NO RMS Displacement 0.000274 0.000004 NO Predicted change in Energy=-9.562076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992048 7.926446 6.673763 2 9 0 -2.014692 10.809444 2.836274 3 9 0 2.403552 9.480811 -0.007412 4 8 0 1.073432 8.394969 4.462154 5 7 0 1.118590 11.164107 5.087829 6 7 0 2.143097 10.900900 5.930175 7 7 0 2.713726 12.533599 4.472866 8 7 0 -0.509800 7.358440 6.485136 9 7 0 3.787226 4.283690 11.983062 10 6 0 3.070753 11.746651 5.522327 11 6 0 1.479490 12.132673 4.227534 12 6 0 -0.105653 10.395026 5.142150 13 6 0 -0.065227 9.168783 4.189074 14 6 0 -1.364179 8.316506 4.369091 15 6 0 -1.369524 7.100500 3.431501 16 6 0 -1.497216 7.857486 5.797673 17 6 0 -2.208321 7.236778 8.038685 18 6 0 -0.889706 7.008882 7.764503 19 6 0 2.997108 4.747034 11.271829 20 6 0 0.110892 6.432256 8.681677 21 6 0 -0.107420 6.402866 10.064284 22 6 0 0.833250 5.848240 10.917197 23 6 0 2.017848 5.319698 10.391851 24 6 0 2.251842 5.352176 9.012995 25 6 0 1.301915 5.905639 8.168723 26 6 0 0.057922 9.654041 2.747298 27 6 0 1.183312 9.330883 1.991429 28 6 0 1.306139 9.807179 0.696278 29 6 0 0.342968 10.606659 0.103359 30 6 0 -0.785407 10.935480 0.846227 31 6 0 -0.906355 10.458247 2.139936 32 1 0 4.037273 11.802232 6.002648 33 1 0 0.820256 12.509520 3.458834 34 1 0 0.916442 7.957626 5.317739 35 1 0 -2.220326 8.952174 4.132457 36 1 0 -2.756572 7.023240 8.944036 37 1 0 -1.010437 6.831381 10.485043 38 1 0 0.658969 5.830802 11.986846 39 1 0 3.171020 4.943525 8.609096 40 1 0 1.477257 5.927563 7.099653 41 1 0 1.959080 8.713405 2.423662 42 1 0 0.474202 10.961968 -0.911423 43 1 0 -1.570838 11.557676 0.434201 44 1 0 -0.945015 11.045868 4.894911 45 1 0 -0.214947 10.059414 6.173856 46 1 0 -0.487592 6.482645 3.612628 47 1 0 -2.263721 6.495579 3.598579 48 1 0 -1.361928 7.422302 2.387725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898288 0.000000 3 F 8.727350 5.419658 0.000000 4 O 4.651757 4.243782 4.788037 0.000000 5 N 5.467630 3.874628 5.517798 2.839302 0.000000 6 N 5.980804 5.183416 6.110600 3.094990 1.352199 7 N 7.656740 5.292361 5.430342 4.451847 2.190467 8 N 2.553383 5.242931 7.425986 2.770103 4.368893 9 N 9.349699 12.645610 13.141388 8.990625 10.099802 10 C 7.257915 5.827092 6.013086 4.043147 2.083048 11 C 6.608406 3.986959 5.081440 3.767010 1.344795 12 C 4.095241 3.022124 5.800852 2.419269 1.446793 13 C 4.035264 2.884831 4.878804 1.403533 2.488072 14 C 2.848441 2.997905 5.891110 2.440648 3.845720 15 C 3.718471 3.811405 5.632771 2.950581 5.044506 16 C 1.734016 4.213280 7.179846 2.946307 4.275520 17 C 1.718395 6.313994 9.541736 4.990278 5.932942 18 C 2.539976 6.324343 8.795377 4.084196 5.335142 19 C 8.192732 11.533844 12.246723 7.961132 9.107663 20 C 3.986547 7.605697 9.489480 4.752167 6.026742 21 C 4.705105 8.677543 10.826717 6.061910 6.995544 22 C 6.079356 9.900790 11.619316 6.943421 7.894390 23 C 6.761536 10.172779 11.207510 6.746148 7.943452 24 C 6.292635 9.281001 9.921511 5.599767 7.104206 25 C 4.975609 7.967572 8.991365 4.470752 6.097295 26 C 5.263462 2.374574 3.622211 2.357383 2.980504 27 C 6.428866 3.623138 2.346663 2.644333 3.598971 28 C 7.598808 4.075787 1.343879 4.028686 4.600233 29 C 7.840668 3.615039 2.350704 4.942089 5.075163 30 C 6.919807 2.342501 3.607523 4.794206 4.654961 31 C 5.596045 1.355225 4.064722 3.683663 3.645369 32 H 8.055027 6.902016 6.646717 4.771469 3.124549 33 H 6.773035 3.363744 4.867726 4.242674 2.133721 34 H 4.137157 4.783522 5.734877 0.973621 3.221063 35 H 2.847087 2.274166 6.228822 3.356787 4.117493 36 H 2.454663 7.224299 10.620497 6.052919 6.858134 37 H 4.433036 8.679700 11.347529 6.562203 7.241216 38 H 6.778680 10.754920 12.658134 7.960384 8.732229 39 H 7.115247 9.727594 9.768325 5.788736 7.436897 40 H 4.914428 7.362260 7.999623 3.634222 5.621163 41 H 6.572391 4.511595 2.587777 2.245267 3.716201 42 H 8.874927 4.501454 2.594890 5.985307 6.037145 43 H 7.357840 2.554763 4.506014 5.763618 5.389265 44 H 4.133455 2.331972 6.139631 3.359862 2.075973 45 H 3.537195 3.865370 6.737907 2.712973 2.044046 46 H 4.210392 4.653595 5.518369 2.610646 5.164506 47 H 3.469092 4.387774 6.610463 3.935738 5.954247 48 H 4.613195 3.478509 4.914568 3.343698 5.238763 6 7 8 9 10 6 N 0.000000 7 N 2.261653 0.000000 8 N 4.460366 6.420485 0.000000 9 N 9.117459 11.207874 7.625333 0.000000 10 C 1.319917 1.359457 5.744890 9.896980 0.000000 11 C 2.203776 1.320708 5.643345 11.272994 2.087492 12 C 2.435934 3.601435 3.344817 9.964990 3.472893 13 C 3.302781 4.373226 2.957514 9.972551 4.272861 14 C 4.627857 5.867193 2.474976 10.038582 5.724026 15 C 5.746731 6.875750 3.182820 10.375725 6.758279 16 C 4.746768 6.430644 1.302553 8.885740 6.005645 17 C 6.066831 8.062129 2.305058 7.760504 7.385096 18 C 5.264072 7.371709 1.379601 6.862697 6.569555 19 C 8.193452 10.341025 6.483075 1.159667 9.058523 20 C 5.627557 7.855904 2.463304 5.388034 6.854565 21 C 6.510607 8.764058 3.726303 4.831240 7.699754 22 C 7.219103 9.474155 4.871103 3.508541 8.300741 23 C 7.146471 9.357296 5.080146 2.595374 8.131826 24 C 6.348539 8.508757 4.247568 3.510037 7.331078 25 C 5.538169 7.718966 2.868345 4.832874 6.652040 26 C 4.004163 4.280506 4.423068 11.315817 4.599669 27 C 4.347398 4.330945 5.191394 11.492922 4.676068 28 C 5.412061 4.865931 6.542540 12.808443 5.492373 29 C 6.105639 5.331621 7.211465 13.891371 6.172974 30 C 5.867185 5.286816 6.683448 13.754431 6.115053 31 C 4.884774 4.780652 5.352273 12.531639 5.377541 32 H 2.098941 2.151024 6.376202 9.610221 1.080721 33 H 3.231888 2.148038 6.120554 12.211866 3.147175 34 H 3.246940 4.988343 1.938042 8.134233 4.363442 35 H 5.105760 6.106338 3.316774 10.932402 6.142993 36 H 6.937317 8.959887 3.347616 7.717649 8.244782 37 H 6.874052 9.084655 4.065426 5.634923 8.089781 38 H 8.036901 10.276644 5.828250 3.489922 9.088673 39 H 6.612379 8.656023 4.887888 3.492669 7.471326 40 H 5.152194 7.215856 2.524567 5.646765 6.236103 41 H 4.136983 4.400297 4.942355 10.693298 4.476397 42 H 7.042472 6.039542 8.286300 14.894404 6.982188 43 H 6.665614 5.968311 7.441318 14.662739 6.889783 44 H 3.260250 3.972135 4.039227 10.879478 4.124457 45 H 2.515522 4.194292 2.734793 9.117195 3.750611 46 H 5.640259 6.899456 3.003134 9.652649 6.634646 47 H 6.653063 7.873821 3.486113 10.573834 7.728596 48 H 6.077401 6.861788 4.185569 11.332924 6.940778 11 12 13 14 15 11 C 0.000000 12 C 2.523612 0.000000 13 C 3.342495 1.553596 0.000000 14 C 4.761262 2.549853 1.563988 0.000000 15 C 5.837235 3.921427 2.559863 1.535504 0.000000 16 C 5.440895 2.967367 2.521445 1.506402 2.487589 17 C 7.217659 4.773432 4.810925 3.917182 4.684901 18 C 6.661567 4.354015 4.257773 3.669309 4.360450 19 C 10.318571 8.893813 8.893547 8.911215 9.277769 20 C 7.362554 5.317771 5.263371 4.932001 5.495682 21 C 8.331664 6.337567 6.493857 6.138134 6.787740 22 C 9.201267 7.409856 7.556514 7.334761 7.902911 23 C 9.203546 7.604444 7.591383 7.529449 7.943048 24 C 8.335005 6.780234 6.573090 6.590046 6.879244 25 C 7.371598 5.594282 5.324922 5.230444 5.568262 26 C 3.218007 2.512197 1.526224 2.538027 3.004382 27 C 3.596931 3.566633 2.532740 3.629317 3.683122 28 C 4.231754 4.701542 3.806286 4.779357 4.686868 29 C 4.541940 5.063147 4.350538 5.133772 5.128578 30 C 4.242200 4.382819 3.848961 4.427705 4.661750 31 C 3.585251 3.107798 2.563041 3.125026 3.627276 32 H 3.130890 4.459207 5.201404 6.632833 7.612524 33 H 1.080511 2.856912 3.532401 4.814737 5.835528 34 H 4.351619 2.648854 1.924697 2.495989 3.085158 35 H 4.879883 2.751934 2.166698 1.092272 2.154971 36 H 8.142230 5.731549 5.869954 4.953930 5.684884 37 H 8.570872 6.485732 6.782043 6.303619 7.067802 38 H 10.029643 8.262364 8.513038 8.264505 8.883740 39 H 8.587386 7.243974 6.918287 7.065598 7.216409 40 H 6.837577 5.127929 4.621281 4.608338 4.789079 41 H 3.895556 3.805410 2.724310 3.871210 3.833641 42 H 5.365635 6.107651 5.433375 6.185624 6.096824 43 H 4.901480 5.065896 4.698165 5.102083 5.375013 44 H 2.739482 1.090528 2.189905 2.810979 4.229386 45 H 3.310239 1.090412 2.180597 2.759645 4.196276 46 H 6.014178 4.218061 2.779571 2.168798 1.091950 47 H 6.795885 4.716520 3.511137 2.172244 1.092444 48 H 5.800530 4.242896 2.824268 2.173802 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431683 0.000000 18 C 2.226571 1.365964 0.000000 19 C 7.735647 6.614268 5.703036 0.000000 20 C 3.596494 2.537606 1.474755 4.228369 0.000000 21 C 4.717142 3.035168 2.503641 3.719951 1.400046 22 C 5.973078 4.411918 3.775599 2.453712 2.420831 23 C 6.316844 5.203181 4.267338 1.435707 2.792662 24 C 5.538078 4.939035 3.764669 2.454373 2.420746 25 C 4.155324 3.756408 2.486713 3.720929 1.399636 26 C 3.866634 6.243220 5.750410 10.265728 6.752745 27 C 4.882993 7.242773 6.558771 10.508442 7.369637 28 C 6.138757 8.536353 7.912775 11.845113 8.751303 29 C 6.585548 8.990805 8.553164 12.888537 9.542905 30 C 5.873460 8.211975 7.955601 12.700293 9.081666 31 C 4.526822 6.846037 6.598042 11.456284 7.748404 32 H 6.799530 7.999766 7.096158 8.866907 7.171492 33 H 5.699322 7.612433 7.191647 11.226655 8.044528 34 H 2.462948 4.205629 3.185741 7.077306 3.780442 35 H 2.119946 4.266303 4.328821 9.791601 5.699120 36 H 3.490207 1.079740 2.208323 6.610943 2.939464 37 H 4.822996 2.753896 2.728996 4.585188 2.160744 38 H 6.860207 5.078001 4.649134 2.674452 3.403862 39 H 6.179619 5.875516 4.633415 2.675631 3.403817 40 H 3.777201 4.022352 2.685851 4.594632 2.150458 41 H 4.905357 7.146757 6.288526 9.751905 6.912466 42 H 7.650900 10.058698 9.631139 13.907627 10.614983 43 H 6.516415 8.769534 8.653832 13.590628 9.854898 44 H 3.359418 5.097884 4.953269 9.791871 6.061349 45 H 2.575698 3.926627 3.505881 8.032932 4.421721 46 H 2.771993 4.808285 4.204365 8.591789 5.104505 47 H 2.697839 4.501888 4.416597 9.466388 5.610765 48 H 3.440266 5.717006 5.413285 10.251125 6.539360 21 22 23 24 25 21 C 0.000000 22 C 1.385615 0.000000 23 C 2.407762 1.399507 0.000000 24 C 2.788418 2.425792 1.398946 0.000000 25 C 2.413838 2.788736 2.407942 1.386174 0.000000 26 C 8.008482 9.046132 9.003723 7.910644 6.707451 27 C 8.683909 9.587528 9.346291 8.140901 7.064371 28 C 10.067127 10.971053 10.707387 9.482045 8.429678 29 C 10.821033 11.824636 11.688038 10.518318 9.384523 30 C 10.294505 11.398442 11.424280 10.348636 9.125523 31 C 8.937545 10.065719 10.151342 9.126068 7.870767 32 H 7.926445 8.358742 8.084950 7.338472 6.851560 33 H 9.043439 10.000000 10.059547 9.172008 8.125657 34 H 5.098556 5.984176 5.823948 4.714508 3.533745 35 H 6.793373 8.061726 8.386716 7.535246 6.162710 36 H 2.942418 4.261550 5.271936 5.280286 4.280357 37 H 1.084483 2.133660 3.385909 3.872653 3.401369 38 H 2.147289 1.083894 2.156800 3.407362 3.872601 39 H 3.872392 3.407493 2.156276 1.083983 2.147824 40 H 3.395019 3.872297 3.391210 2.142879 1.083576 41 H 8.245491 9.034201 8.660989 7.402897 6.428152 42 H 11.899154 12.891679 12.727217 11.537931 10.425960 43 H 11.020534 12.176638 12.286002 11.256857 10.001054 44 H 6.998676 8.151410 8.472540 7.719886 6.495267 45 H 5.340163 6.428995 6.726199 6.025268 4.851207 46 H 6.463340 7.450088 7.320351 6.160067 4.928820 47 H 6.816420 7.973233 8.115607 7.142380 5.826492 48 H 7.844910 8.946976 8.939232 7.825533 6.543414 26 27 28 29 30 26 C 0.000000 27 C 1.393653 0.000000 28 C 2.405863 1.385409 0.000000 29 C 2.824738 2.428701 1.385070 0.000000 30 C 2.442818 2.786049 2.381200 1.390398 0.000000 31 C 1.394800 2.379014 2.720877 2.393842 1.384219 32 H 5.572007 5.508406 6.292605 7.062499 7.113239 33 H 3.039934 3.519775 3.894925 3.886888 3.446950 34 H 3.197194 3.608517 4.993056 5.876734 5.635452 35 H 2.757118 4.038834 4.997432 5.053853 4.097781 36 H 7.296716 8.317851 9.606324 10.030235 9.206825 37 H 8.305511 9.121488 10.490082 11.129412 10.478600 38 H 10.017368 10.603484 11.987799 12.811164 12.339260 39 H 8.138858 8.184950 9.473415 10.602666 10.574449 40 H 5.902893 6.145157 7.488919 8.492860 8.324916 41 H 2.145678 1.081629 2.146282 3.402945 3.867573 42 H 3.907710 3.404383 2.147176 1.083167 2.162556 43 H 3.409854 3.868967 3.377858 2.162532 1.083419 44 H 2.748692 3.987625 4.922455 4.981042 4.053332 45 H 3.461227 4.469741 5.690447 6.120595 5.429231 46 H 3.332287 3.678677 4.772326 5.478347 5.250658 47 H 4.011308 4.743830 5.668682 5.992693 5.428958 48 H 2.669443 3.205929 3.958183 4.273772 3.879563 31 32 33 34 35 31 C 0.000000 32 H 6.416096 0.000000 33 H 2.988043 4.161783 0.000000 34 H 4.435552 4.998968 4.917776 0.000000 35 H 2.822219 7.125868 4.727962 3.497618 0.000000 36 H 7.843364 8.811745 8.542858 5.245393 5.211491 37 H 9.099770 8.383353 9.217393 5.628706 6.805655 38 H 10.992048 9.103929 10.833203 7.004760 8.928870 39 H 9.427999 7.388222 9.449633 5.000096 8.073176 40 H 7.127938 6.501449 7.550456 2.758784 5.623579 41 H 3.366852 5.164192 4.096216 3.167645 4.521551 42 H 3.386807 7.823420 4.649066 6.929943 6.061393 43 H 2.135372 7.906853 3.971366 6.557123 4.570293 44 H 2.817211 5.159686 2.705694 3.630571 2.567355 45 H 4.112132 4.598706 3.800791 2.535841 3.068361 46 H 4.260234 7.381368 6.169063 2.655990 3.061235 47 H 4.435406 8.581529 6.760025 3.899556 2.514313 48 H 3.079920 7.835995 5.638173 3.750003 2.474156 36 37 38 39 40 36 H 0.000000 37 H 2.336771 0.000000 38 H 4.727211 2.458350 0.000000 39 H 6.290767 4.956588 4.301959 0.000000 40 H 4.746322 4.297253 4.956169 2.472970 0.000000 41 H 8.222488 8.794653 10.072446 7.344412 5.464244 42 H 11.094213 12.212508 13.882663 11.581657 9.514657 43 H 9.715162 11.120763 13.085593 11.535212 9.242149 44 H 5.988213 7.001126 8.947917 8.244726 6.076623 45 H 4.832402 5.444202 7.241252 6.600567 4.559918 46 H 5.819315 6.901092 8.477442 6.381146 4.040803 47 H 5.394001 7.007630 8.907697 7.553183 5.155103 48 H 6.714872 8.126457 9.937808 8.086867 5.700657 41 42 43 44 45 41 H 0.000000 42 H 4.287621 0.000000 43 H 4.950571 2.519476 0.000000 44 H 4.470036 5.977853 4.533381 0.000000 45 H 4.538952 7.175703 6.084972 1.772510 0.000000 46 H 3.517972 6.438666 6.085373 4.761984 4.407664 47 H 4.912355 6.912668 6.009843 4.911680 4.850820 48 H 3.563331 5.175421 4.578342 4.426063 4.754442 46 47 48 46 H 0.000000 47 H 1.776232 0.000000 48 H 1.774206 1.771501 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321832 0.0729767 0.0655228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5192514402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4767989965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000404 0.000069 -0.000090 Rot= 1.000000 -0.000003 -0.000004 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 5.77D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3640 3580. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3672 3560. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356222 A.U. after 6 cycles NFock= 6 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 0.000007512 -0.000005302 -0.000004131 2 9 -0.000001206 0.000003992 -0.000000601 3 9 -0.000007364 -0.000000348 0.000002555 4 8 0.000000543 -0.000008532 0.000000854 5 7 0.000013083 -0.000008312 0.000006051 6 7 -0.000015868 -0.000011333 0.000003846 7 7 0.000007838 0.000009518 -0.000004657 8 7 0.000006237 -0.000006241 0.000013783 9 7 0.000012989 -0.000005778 0.000011776 10 6 0.000009218 0.000004378 -0.000011662 11 6 0.000001968 0.000000805 0.000010924 12 6 -0.000009288 0.000002648 0.000012253 13 6 0.000008280 0.000000315 0.000014520 14 6 -0.000011797 -0.000010852 0.000000891 15 6 0.000002987 0.000007187 0.000005182 16 6 -0.000005034 0.000013091 -0.000002299 17 6 0.000003349 0.000009617 0.000002858 18 6 -0.000002012 -0.000000666 -0.000011956 19 6 -0.000019885 0.000000598 -0.000018912 20 6 0.000016062 -0.000004529 -0.000004334 21 6 0.000007630 -0.000007343 0.000006783 22 6 -0.000002853 -0.000002818 -0.000009090 23 6 -0.000003525 0.000007802 -0.000007605 24 6 -0.000005701 0.000001394 0.000000295 25 6 -0.000004782 -0.000002639 0.000003170 26 6 0.000002676 -0.000004808 0.000014811 27 6 0.000004727 0.000002509 -0.000005728 28 6 -0.000007350 0.000006155 -0.000007061 29 6 0.000007509 -0.000003765 0.000006984 30 6 0.000006836 0.000006248 -0.000005817 31 6 -0.000008043 -0.000004030 -0.000003043 32 1 0.000000199 0.000000157 -0.000000955 33 1 0.000001517 -0.000004026 -0.000004869 34 1 -0.000005893 0.000009591 -0.000009774 35 1 -0.000001629 -0.000002383 0.000001766 36 1 0.000001142 -0.000000030 -0.000000839 37 1 -0.000001368 -0.000000535 0.000003051 38 1 -0.000002788 0.000001402 0.000000947 39 1 0.000000806 -0.000001202 -0.000003929 40 1 -0.000002087 -0.000003883 0.000003004 41 1 -0.000000012 -0.000000673 0.000001033 42 1 -0.000002533 0.000001785 0.000003024 43 1 -0.000001617 0.000003469 -0.000001330 44 1 0.000003686 -0.000000482 -0.000000561 45 1 0.000000671 0.000001737 -0.000009517 46 1 -0.000003077 0.000001079 -0.000001028 47 1 0.000000204 0.000003900 -0.000000261 48 1 -0.000001957 0.000001131 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019885 RMS 0.000006573 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 0.000019368 RMS 0.000004464 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 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= 1.37D-08 DEPred=-9.56D-11 R=-1.43D+02 Trust test=-1.43D+02 RLast= 8.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00027 0.00123 0.00233 0.00495 Eigenvalues --- 0.00507 0.00677 0.00823 0.01020 0.01134 Eigenvalues --- 0.01301 0.01503 0.01566 0.01658 0.01758 Eigenvalues --- 0.01794 0.01879 0.01962 0.01984 0.02032 Eigenvalues --- 0.02130 0.02165 0.02175 0.02222 0.02259 Eigenvalues --- 0.02306 0.02355 0.02432 0.02559 0.02664 Eigenvalues --- 0.02994 0.03229 0.03548 0.03655 0.03958 Eigenvalues --- 0.04371 0.04463 0.04702 0.04839 0.05148 Eigenvalues --- 0.05380 0.05528 0.05830 0.06177 0.06488 Eigenvalues --- 0.07217 0.07435 0.08000 0.08512 0.09184 Eigenvalues --- 0.09773 0.11014 0.11846 0.12643 0.13251 Eigenvalues --- 0.13682 0.13897 0.14220 0.14475 0.14836 Eigenvalues --- 0.14993 0.15533 0.15729 0.15886 0.15958 Eigenvalues --- 0.16117 0.16603 0.17097 0.17865 0.18635 Eigenvalues --- 0.18953 0.19174 0.20198 0.20533 0.20939 Eigenvalues --- 0.21278 0.21592 0.21921 0.22081 0.22944 Eigenvalues --- 0.23685 0.23844 0.24118 0.25216 0.25402 Eigenvalues --- 0.25980 0.27320 0.27808 0.28255 0.29317 Eigenvalues --- 0.30306 0.30887 0.31940 0.32093 0.33047 Eigenvalues --- 0.33479 0.33789 0.34052 0.34269 0.34637 Eigenvalues --- 0.34856 0.35146 0.35464 0.35527 0.35565 Eigenvalues --- 0.35689 0.35765 0.35855 0.36391 0.36629 Eigenvalues --- 0.37083 0.37291 0.37900 0.38204 0.38743 Eigenvalues --- 0.40695 0.41155 0.41594 0.41994 0.44387 Eigenvalues --- 0.44634 0.44792 0.46007 0.46793 0.47295 Eigenvalues --- 0.47906 0.48548 0.49369 0.49967 0.50540 Eigenvalues --- 0.51870 0.52337 0.52860 0.54190 0.58760 Eigenvalues --- 0.61083 0.68616 1.28262 Eigenvalue 1 is 1.41D-09 Eigenvector: D17 D19 D18 D74 D65 1 -0.26445 -0.25616 -0.23254 0.21711 -0.20631 D13 D12 D9 D67 D63 1 0.20521 0.20307 -0.18541 -0.17597 -0.17063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-9.22340743D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00352 0.87315 0.97660 -0.24294 -0.61034 Iteration 1 RMS(Cart)= 0.00027834 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 3.27681 -0.00001 -0.00005 -0.00002 -0.00006 3.27675 R2 3.24730 -0.00001 -0.00002 -0.00002 -0.00003 3.24726 R3 2.56100 0.00000 0.00000 -0.00001 -0.00001 2.56100 R4 2.53956 -0.00001 -0.00001 0.00002 0.00001 2.53957 R5 2.65229 -0.00001 -0.00001 0.00001 0.00000 2.65229 R6 1.83988 -0.00001 -0.00002 -0.00001 -0.00003 1.83985 R7 2.55528 -0.00001 -0.00002 -0.00001 -0.00003 2.55526 R8 2.54129 0.00000 0.00000 -0.00002 -0.00002 2.54128 R9 2.73404 0.00001 0.00002 0.00003 0.00005 2.73409 R10 2.49428 0.00002 0.00004 0.00000 0.00004 2.49432 R11 2.56900 0.00000 0.00000 0.00001 0.00000 2.56900 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46147 0.00001 0.00002 0.00001 0.00003 2.46150 R14 2.60707 -0.00001 -0.00003 0.00001 -0.00003 2.60704 R15 2.19145 0.00002 0.00001 0.00001 0.00002 2.19147 R16 2.04227 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 -0.00001 0.00000 2.04187 R18 2.93587 0.00000 0.00000 0.00003 0.00003 2.93590 R19 2.06080 0.00000 0.00000 0.00000 -0.00001 2.06079 R20 2.06058 -0.00001 -0.00003 0.00000 -0.00003 2.06055 R21 2.95551 0.00000 0.00002 -0.00002 0.00000 2.95551 R22 2.88415 0.00000 0.00000 -0.00002 -0.00002 2.88413 R23 2.90168 -0.00001 -0.00003 0.00002 -0.00001 2.90167 R24 2.84669 -0.00001 -0.00003 0.00001 -0.00002 2.84666 R25 2.06409 0.00000 -0.00001 0.00000 0.00000 2.06409 R26 2.06349 0.00000 -0.00001 0.00001 0.00000 2.06349 R27 2.06442 0.00000 -0.00001 0.00001 0.00000 2.06442 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 -0.00001 -0.00002 2.04040 R31 2.78688 -0.00001 -0.00001 0.00001 0.00001 2.78689 R32 2.71309 -0.00001 -0.00001 -0.00002 -0.00004 2.71306 R33 2.64570 0.00000 0.00000 -0.00001 0.00000 2.64570 R34 2.64493 -0.00001 -0.00003 0.00000 -0.00004 2.64489 R35 2.61843 -0.00002 -0.00004 0.00001 -0.00003 2.61840 R36 2.04938 0.00000 0.00001 -0.00001 0.00000 2.04938 R37 2.64468 -0.00001 -0.00001 -0.00001 -0.00002 2.64467 R38 2.04826 0.00000 0.00001 0.00000 0.00000 2.04827 R39 2.64362 0.00000 -0.00002 -0.00001 -0.00003 2.64360 R40 2.61949 -0.00001 -0.00001 0.00000 -0.00001 2.61948 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 2.63362 0.00000 0.00001 0.00000 0.00001 2.63363 R44 2.63579 0.00001 0.00003 -0.00001 0.00002 2.63580 R45 2.61804 0.00000 0.00000 -0.00001 -0.00001 2.61803 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61740 -0.00001 -0.00003 0.00000 -0.00002 2.61738 R48 2.62747 -0.00001 -0.00001 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61579 0.00001 0.00001 0.00001 0.00002 2.61581 R51 2.04736 0.00000 0.00001 0.00000 0.00001 2.04737 A1 1.56298 0.00000 0.00001 0.00002 0.00002 1.56300 A2 1.86275 -0.00002 -0.00006 -0.00005 -0.00011 1.86264 A3 1.91280 0.00000 0.00001 0.00002 0.00002 1.91282 A4 2.11093 0.00001 0.00005 0.00002 0.00006 2.11100 A5 2.25747 -0.00001 -0.00005 -0.00003 -0.00008 2.25738 A6 1.78778 -0.00001 -0.00002 -0.00001 -0.00003 1.78775 A7 1.78555 -0.00001 -0.00002 -0.00001 -0.00003 1.78552 A8 1.95817 -0.00001 -0.00002 0.00001 -0.00001 1.95816 A9 2.00962 0.00000 0.00001 0.00001 0.00002 2.00964 A10 2.12254 0.00000 0.00000 0.00000 0.00000 2.12253 A11 2.15101 0.00000 -0.00001 -0.00001 -0.00002 2.15099 A12 1.92901 0.00001 0.00002 0.00000 0.00001 1.92902 A13 2.14429 -0.00001 -0.00001 0.00002 0.00000 2.14429 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95467 -0.00001 -0.00005 0.00000 -0.00004 1.95463 A16 1.90236 0.00000 -0.00001 -0.00002 -0.00003 1.90233 A17 1.85871 0.00001 0.00003 0.00001 0.00004 1.85875 A18 1.93051 0.00000 -0.00002 0.00002 0.00000 1.93052 A19 1.91783 0.00000 0.00002 -0.00002 0.00000 1.91784 A20 1.89764 0.00000 0.00002 0.00000 0.00002 1.89766 A21 1.91443 0.00000 0.00002 0.00002 0.00004 1.91448 A22 1.92939 -0.00001 -0.00003 -0.00003 -0.00005 1.92934 A23 1.86882 0.00000 0.00000 -0.00002 -0.00002 1.86880 A24 1.91547 0.00001 0.00005 -0.00002 0.00004 1.91551 A25 1.90781 -0.00001 -0.00005 0.00003 -0.00002 1.90779 A26 1.92731 0.00000 0.00000 0.00002 0.00002 1.92733 A27 1.94353 0.00000 -0.00004 0.00003 0.00000 1.94352 A28 1.92682 0.00000 -0.00003 0.00000 -0.00003 1.92680 A29 1.88486 0.00000 0.00004 -0.00002 0.00003 1.88488 A30 1.91500 0.00001 0.00004 -0.00001 0.00003 1.91502 A31 1.90272 0.00000 -0.00001 -0.00002 -0.00002 1.90270 A32 1.88974 0.00000 -0.00001 0.00001 0.00000 1.88974 A33 1.92197 0.00000 0.00002 0.00000 0.00002 1.92199 A34 1.92621 0.00000 -0.00001 0.00001 0.00000 1.92621 A35 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A36 1.89908 0.00000 0.00000 -0.00001 0.00000 1.89907 A37 1.89610 0.00000 0.00000 0.00000 -0.00001 1.89609 A38 1.89123 0.00000 -0.00001 -0.00001 -0.00002 1.89120 A39 1.98458 0.00000 0.00001 -0.00002 -0.00001 1.98457 A40 2.14498 -0.00001 -0.00003 0.00000 -0.00003 2.14495 A41 2.15354 0.00000 0.00002 0.00002 0.00004 2.15357 A42 1.92602 0.00000 -0.00001 -0.00001 -0.00002 1.92600 A43 2.11041 0.00000 0.00001 0.00000 0.00001 2.11042 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99292 0.00000 0.00001 0.00000 0.00001 1.99293 A46 2.08170 0.00000 0.00000 0.00000 0.00001 2.08171 A47 2.20852 -0.00001 -0.00002 0.00000 -0.00002 2.20850 A48 2.11365 -0.00001 -0.00003 0.00000 -0.00004 2.11361 A49 2.09041 0.00000 0.00001 0.00001 0.00002 2.09043 A50 2.07913 0.00001 0.00002 -0.00001 0.00002 2.07914 A51 2.10647 0.00000 -0.00001 0.00000 -0.00001 2.10647 A52 2.09982 0.00000 0.00002 0.00000 0.00002 2.09985 A53 2.07673 0.00000 -0.00001 -0.00001 -0.00001 2.07672 A54 2.08833 0.00000 -0.00001 0.00000 -0.00001 2.08832 A55 2.09988 0.00000 -0.00002 -0.00001 -0.00003 2.09985 A56 2.09494 0.00001 0.00003 0.00001 0.00004 2.09498 A57 2.09197 -0.00001 -0.00004 0.00000 -0.00004 2.09192 A58 2.09358 0.00000 0.00001 0.00001 0.00002 2.09360 A59 2.09763 0.00001 0.00003 -0.00001 0.00002 2.09765 A60 2.08859 0.00000 -0.00001 0.00001 -0.00001 2.08858 A61 2.09479 0.00000 0.00002 0.00000 0.00002 2.09481 A62 2.09981 0.00000 0.00000 -0.00001 -0.00001 2.09979 A63 2.10616 0.00000 -0.00001 0.00000 -0.00001 2.10616 A64 2.08480 0.00000 0.00001 0.00000 0.00000 2.08481 A65 2.09220 0.00000 0.00000 0.00000 0.00000 2.09221 A66 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A67 2.13992 0.00001 0.00002 0.00000 0.00002 2.13994 A68 2.04405 -0.00001 -0.00002 0.00000 -0.00002 2.04403 A69 2.09313 0.00000 0.00001 0.00000 0.00001 2.09314 A70 2.08840 0.00000 -0.00001 0.00000 -0.00001 2.08840 A71 2.10163 0.00000 0.00000 -0.00001 0.00000 2.10163 A72 2.06965 0.00000 -0.00001 0.00000 -0.00001 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07588 A74 2.13765 0.00000 0.00001 0.00001 0.00001 2.13766 A75 2.06251 0.00000 0.00000 -0.00001 0.00000 2.06251 A76 2.10150 0.00000 0.00002 0.00002 0.00003 2.10154 A77 2.11917 0.00000 -0.00002 -0.00001 -0.00003 2.11914 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11878 0.00000 -0.00001 -0.00001 -0.00001 2.11876 A80 2.08299 0.00000 0.00001 0.00000 0.00001 2.08300 A81 2.08411 0.00000 0.00001 0.00000 0.00001 2.08412 A82 2.05142 0.00000 -0.00001 0.00000 -0.00001 2.05141 A83 2.14760 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14100 -0.00001 -0.00006 -0.00003 -0.00009 3.14091 A85 3.14271 -0.00001 -0.00013 0.00007 -0.00006 3.14265 D1 -0.00007 0.00000 0.00006 0.00000 0.00006 -0.00001 D2 3.12808 0.00000 0.00002 -0.00002 0.00000 3.12808 D3 0.00826 0.00000 -0.00007 -0.00001 -0.00009 0.00818 D4 -3.11234 0.00000 0.00002 -0.00004 -0.00002 -3.11235 D5 1.24838 0.00000 -0.00007 -0.00002 -0.00009 1.24829 D6 -0.86620 0.00000 -0.00013 0.00001 -0.00013 -0.86632 D7 -2.96642 0.00000 -0.00012 0.00001 -0.00010 -2.96652 D8 0.00557 0.00000 -0.00001 0.00001 0.00000 0.00557 D9 3.08550 0.00000 0.00002 0.00006 0.00008 3.08558 D10 -0.00684 0.00000 0.00001 -0.00002 -0.00001 -0.00685 D11 3.14126 0.00000 -0.00015 0.00000 -0.00016 3.14110 D12 -3.08005 0.00000 -0.00004 -0.00007 -0.00011 -3.08016 D13 0.06805 0.00000 -0.00020 -0.00006 -0.00026 0.06780 D14 -1.59118 0.00000 -0.00013 0.00012 -0.00001 -1.59118 D15 2.55010 0.00000 -0.00007 0.00010 0.00003 2.55014 D16 0.50573 0.00000 -0.00011 0.00011 0.00000 0.50573 D17 1.47528 0.00000 -0.00008 0.00018 0.00010 1.47538 D18 -0.66662 0.00000 -0.00002 0.00016 0.00014 -0.66648 D19 -2.71100 0.00000 -0.00006 0.00017 0.00011 -2.71089 D20 -0.00271 0.00000 0.00002 0.00000 0.00002 -0.00269 D21 3.13205 0.00000 -0.00003 0.00003 0.00000 3.13204 D22 -0.00120 0.00000 -0.00001 -0.00001 -0.00002 -0.00122 D23 -3.13583 0.00000 0.00004 -0.00004 0.00000 -3.13583 D24 0.00477 0.00000 0.00000 0.00002 0.00002 0.00478 D25 3.13955 0.00000 0.00017 0.00000 0.00017 3.13972 D26 -0.00816 0.00000 -0.00003 0.00001 -0.00002 -0.00818 D27 -3.13623 0.00000 0.00001 0.00003 0.00004 -3.13620 D28 0.01494 0.00000 -0.00003 -0.00002 -0.00005 0.01490 D29 -3.13701 0.00000 0.00006 0.00002 0.00009 -3.13692 D30 0.94369 0.00000 0.00001 0.00003 0.00004 0.94372 D31 3.06663 0.00000 0.00002 0.00000 0.00002 3.06665 D32 -1.10042 0.00000 0.00003 0.00003 0.00005 -1.10036 D33 3.06954 0.00000 -0.00005 0.00002 -0.00003 3.06951 D34 -1.09071 0.00000 -0.00003 -0.00001 -0.00004 -1.09075 D35 1.02543 0.00000 -0.00003 0.00002 -0.00001 1.02542 D36 -1.11837 0.00000 -0.00002 0.00002 0.00000 -1.11836 D37 1.00458 0.00000 0.00000 -0.00001 -0.00001 1.00456 D38 3.12071 0.00000 0.00000 0.00002 0.00002 3.12074 D39 -1.03824 0.00000 0.00006 0.00001 0.00007 -1.03817 D40 1.09348 0.00000 0.00006 0.00002 0.00008 1.09356 D41 -3.12674 0.00000 0.00006 0.00002 0.00008 -3.12666 D42 3.13099 0.00000 0.00001 0.00002 0.00003 3.13102 D43 -1.02047 0.00000 0.00002 0.00002 0.00004 -1.02043 D44 1.04249 0.00000 0.00001 0.00003 0.00004 1.04253 D45 1.02662 0.00000 0.00004 -0.00002 0.00002 1.02664 D46 -3.12484 0.00000 0.00004 -0.00002 0.00003 -3.12481 D47 -1.06188 0.00000 0.00004 -0.00001 0.00003 -1.06185 D48 -0.03057 0.00000 -0.00015 -0.00001 -0.00016 -0.03073 D49 -3.13918 0.00000 -0.00006 0.00001 -0.00005 -3.13924 D50 2.04212 0.00000 -0.00015 0.00002 -0.00013 2.04198 D51 -1.06649 0.00000 -0.00006 0.00003 -0.00003 -1.06652 D52 -2.13212 0.00000 -0.00012 0.00003 -0.00009 -2.13221 D53 1.04245 0.00000 -0.00003 0.00004 0.00001 1.04247 D54 1.00523 0.00000 0.00002 -0.00014 -0.00012 1.00511 D55 3.10222 0.00000 0.00003 -0.00013 -0.00011 3.10211 D56 -1.08953 0.00000 0.00001 -0.00014 -0.00013 -1.08966 D57 -1.13331 0.00000 0.00005 -0.00015 -0.00010 -1.13341 D58 0.96367 0.00000 0.00006 -0.00015 -0.00009 0.96359 D59 3.05511 0.00000 0.00004 -0.00015 -0.00011 3.05500 D60 3.08310 0.00000 0.00005 -0.00015 -0.00010 3.08300 D61 -1.10310 0.00000 0.00006 -0.00015 -0.00009 -1.10318 D62 0.98834 0.00000 0.00003 -0.00015 -0.00011 0.98823 D63 2.36824 0.00000 0.00007 0.00005 0.00013 2.36837 D64 -0.78810 0.00000 0.00003 0.00003 0.00006 -0.78803 D65 -1.76652 0.00000 0.00004 0.00009 0.00012 -1.76640 D66 1.36033 0.00000 -0.00001 0.00006 0.00006 1.36039 D67 0.30827 0.00000 0.00005 0.00007 0.00011 0.30838 D68 -2.84807 0.00000 0.00000 0.00004 0.00005 -2.84802 D69 -0.01469 0.00000 0.00007 0.00002 0.00009 -0.01460 D70 3.13814 0.00000 -0.00003 -0.00002 -0.00005 3.13809 D71 3.10381 0.00000 -0.00003 0.00005 0.00002 3.10383 D72 -0.02654 0.00000 -0.00013 0.00000 -0.00013 -0.02666 D73 2.83232 0.00000 -0.00014 0.00002 -0.00012 2.83221 D74 -0.30750 0.00000 -0.00011 -0.00002 -0.00012 -0.30763 D75 -0.32103 0.00000 -0.00004 0.00007 0.00003 -0.32100 D76 2.82233 0.00000 -0.00001 0.00003 0.00003 2.82236 D77 3.13148 0.00000 0.00014 -0.00003 0.00010 3.13158 D78 -0.02923 0.00000 0.00010 -0.00006 0.00004 -0.02920 D79 -0.01187 0.00000 0.00010 0.00001 0.00011 -0.01176 D80 3.11061 0.00000 0.00007 -0.00002 0.00004 3.11065 D81 -3.13508 0.00000 -0.00017 0.00005 -0.00012 -3.13520 D82 0.00052 0.00000 -0.00014 -0.00002 -0.00015 0.00036 D83 0.00825 0.00000 -0.00014 0.00001 -0.00013 0.00812 D84 -3.13935 0.00000 -0.00011 -0.00005 -0.00016 -3.13951 D85 0.00726 0.00000 0.00002 -0.00002 0.00000 0.00726 D86 3.13910 0.00000 -0.00006 0.00000 -0.00006 3.13905 D87 -3.11546 0.00000 0.00005 0.00001 0.00006 -3.11540 D88 0.01638 0.00000 -0.00002 0.00003 0.00001 0.01639 D89 3.13882 0.00000 -0.00009 0.00004 -0.00006 3.13876 D90 0.00106 0.00000 -0.00010 0.00001 -0.00009 0.00097 D91 0.00695 0.00000 -0.00002 0.00002 0.00000 0.00695 D92 -3.13081 0.00000 -0.00003 -0.00001 -0.00003 -3.13085 D93 3.14081 0.00000 0.00005 -0.00002 0.00003 3.14085 D94 0.00206 0.00000 0.00003 -0.00001 0.00001 0.00207 D95 -0.00462 0.00000 0.00006 0.00001 0.00007 -0.00455 D96 3.13982 0.00000 0.00004 0.00001 0.00005 3.13986 D97 -0.00010 0.00000 0.00006 -0.00002 0.00004 -0.00006 D98 -3.13567 0.00000 0.00002 0.00005 0.00007 -3.13559 D99 3.13864 0.00000 0.00009 -0.00002 0.00007 3.13871 D100 0.00308 0.00000 0.00005 0.00005 0.00009 0.00317 D101 -3.10898 0.00000 0.00011 0.00000 0.00011 -3.10887 D102 0.02616 0.00000 0.00010 0.00002 0.00012 0.02628 D103 0.00140 0.00000 0.00002 -0.00002 0.00001 0.00140 D104 3.13654 0.00000 0.00001 0.00001 0.00002 3.13656 D105 -0.02320 0.00000 -0.00009 0.00004 -0.00004 -0.02325 D106 3.10780 0.00000 -0.00021 -0.00003 -0.00024 3.10757 D107 -3.13279 0.00000 0.00000 0.00006 0.00006 -3.13273 D108 -0.00178 0.00000 -0.00012 -0.00001 -0.00014 -0.00192 D109 3.13963 0.00000 0.00006 0.00007 0.00013 3.13976 D110 -0.00009 0.00000 0.00008 0.00004 0.00012 0.00003 D111 0.00453 0.00000 0.00007 0.00004 0.00012 0.00465 D112 -3.13518 0.00000 0.00009 0.00001 0.00010 -3.13508 D113 -3.14064 0.00000 -0.00007 -0.00006 -0.00013 -3.14076 D114 0.00006 0.00000 -0.00005 -0.00005 -0.00010 -0.00003 D115 -0.00092 0.00000 -0.00009 -0.00003 -0.00011 -0.00104 D116 3.13978 0.00000 -0.00007 -0.00001 -0.00008 3.13969 D117 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D118 3.14118 0.00000 0.00003 -0.00001 0.00002 3.14120 D119 -3.14012 0.00000 -0.00003 -0.00002 -0.00004 -3.14016 D120 0.00049 0.00000 0.00001 -0.00002 -0.00001 0.00048 D121 3.13199 0.00000 0.00000 -0.00005 -0.00005 3.13194 D122 0.00080 0.00000 0.00012 0.00002 0.00014 0.00094 D123 -0.00863 0.00000 -0.00005 -0.00004 -0.00009 -0.00872 D124 -3.13983 0.00000 0.00008 0.00003 0.00011 -3.13972 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001682 0.000006 NO RMS Displacement 0.000278 0.000004 NO Predicted change in Energy=-1.377155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992066 7.926161 6.673673 2 9 0 -2.014728 10.809510 2.836371 3 9 0 2.403502 9.481019 -0.007386 4 8 0 1.073308 8.394684 4.461972 5 7 0 1.118756 11.163830 5.087799 6 7 0 2.143362 10.900568 5.929983 7 7 0 2.713766 12.533421 4.472704 8 7 0 -0.509808 7.358292 6.485086 9 7 0 3.787307 4.284580 11.983488 10 6 0 3.070951 11.746384 5.522047 11 6 0 1.479503 12.132459 4.227526 12 6 0 -0.105571 10.394836 5.142215 13 6 0 -0.065291 9.168640 4.189047 14 6 0 -1.364267 8.316402 4.369060 15 6 0 -1.369684 7.100458 3.431403 16 6 0 -1.497245 7.857340 5.797621 17 6 0 -2.208345 7.236551 8.038604 18 6 0 -0.889734 7.008666 7.764413 19 6 0 2.997179 4.747627 11.272054 20 6 0 0.110879 6.432130 8.681632 21 6 0 -0.107493 6.402837 10.064231 22 6 0 0.833208 5.848422 10.917219 23 6 0 2.017885 5.320001 10.391956 24 6 0 2.251889 5.352285 9.013111 25 6 0 1.301914 5.905519 8.168756 26 6 0 0.057839 9.654007 2.747316 27 6 0 1.183247 9.330947 1.991426 28 6 0 1.306132 9.807436 0.696359 29 6 0 0.343082 10.607132 0.103564 30 6 0 -0.785312 10.935873 0.846431 31 6 0 -0.906399 10.458324 2.140021 32 1 0 4.037538 11.801959 6.002229 33 1 0 0.820199 12.509247 3.458859 34 1 0 0.916282 7.957401 5.317562 35 1 0 -2.220416 8.952089 4.132488 36 1 0 -2.756593 7.022974 8.943937 37 1 0 -1.010552 6.831317 10.484937 38 1 0 0.658883 5.831116 11.986865 39 1 0 3.171116 4.943689 8.609268 40 1 0 1.477224 5.927239 7.099681 41 1 0 1.958983 8.713376 2.423586 42 1 0 0.474376 10.962663 -0.911129 43 1 0 -1.570669 11.558221 0.434478 44 1 0 -0.944877 11.045775 4.895053 45 1 0 -0.214826 10.059174 6.173894 46 1 0 -0.487713 6.482610 3.612363 47 1 0 -2.263843 6.495498 3.598545 48 1 0 -1.362244 7.422317 2.387643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898345 0.000000 3 F 8.727330 5.419649 0.000000 4 O 4.651710 4.243810 4.787974 0.000000 5 N 5.467756 3.874686 5.517548 2.839347 0.000000 6 N 5.981037 5.183478 6.110249 3.095081 1.352183 7 N 7.656868 5.292269 5.429975 4.452006 2.190474 8 N 2.553360 5.242977 7.426004 2.770083 4.368839 9 N 9.349607 12.645476 13.141498 8.990659 10.099296 10 C 7.258136 5.827068 6.012653 4.043295 2.083029 11 C 6.608443 3.986873 5.081180 3.767084 1.344787 12 C 4.095312 3.022210 5.800767 2.419317 1.446820 13 C 4.035237 2.884873 4.878787 1.403532 2.488073 14 C 2.848379 2.997969 5.891154 2.440601 3.845755 15 C 3.718363 3.811457 5.632874 2.950475 5.044499 16 C 1.733982 4.213324 7.179852 2.946259 4.275533 17 C 1.718377 6.314012 9.541736 4.990272 5.932990 18 C 2.539943 6.324367 8.795385 4.084201 5.335136 19 C 8.192634 11.533706 12.246764 7.961126 9.107203 20 C 3.986515 7.605704 9.489515 4.752202 6.026644 21 C 4.705015 8.677458 10.826716 6.061935 6.995400 22 C 6.079260 9.900668 11.619319 6.943437 7.894127 23 C 6.761458 10.172686 11.207546 6.746156 7.943101 24 C 6.292605 9.281026 9.921633 5.599832 7.103951 25 C 4.975593 7.967657 8.991496 4.470845 6.097186 26 C 5.263426 2.374584 3.622215 2.357353 2.980431 27 C 6.428849 3.623137 2.346656 2.644289 3.598770 28 C 7.598815 4.075771 1.343885 4.028637 4.599963 29 C 7.840737 3.615032 2.350695 4.942052 5.074858 30 C 6.919890 2.342497 3.607511 4.794188 4.654744 31 C 5.596057 1.355222 4.064717 3.683654 3.645324 32 H 8.055308 6.901995 6.646226 4.771643 3.124529 33 H 6.772967 3.363541 4.867429 4.242632 2.133713 34 H 4.137052 4.783477 5.734833 0.973606 3.221021 35 H 2.847033 2.274255 6.228879 3.356766 4.117582 36 H 2.454647 7.224305 10.620487 6.052912 6.858193 37 H 4.432924 8.679571 11.347490 6.562218 7.241113 38 H 6.778544 10.754726 12.658102 7.960380 8.731920 39 H 7.115229 9.727650 9.768486 5.788803 7.436604 40 H 4.914440 7.362480 7.999860 3.634411 5.621215 41 H 6.572354 4.511601 2.587760 2.245217 3.716011 42 H 8.875009 4.501427 2.594908 5.985269 6.036790 43 H 7.357974 2.554769 4.506001 5.763617 5.389058 44 H 4.133578 2.332075 6.139544 3.359897 2.075974 45 H 3.537314 3.865451 6.737813 2.713023 2.044091 46 H 4.210373 4.653601 5.518349 2.610489 5.164444 47 H 3.468936 4.387900 6.610612 3.935606 5.954257 48 H 4.613050 3.478529 4.914800 3.343688 5.238809 6 7 8 9 10 6 N 0.000000 7 N 2.261687 0.000000 8 N 4.460401 6.420519 0.000000 9 N 9.116950 11.207486 7.625309 0.000000 10 C 1.319939 1.359459 5.744966 9.896560 0.000000 11 C 2.203775 1.320715 5.643280 11.272538 2.087474 12 C 2.435989 3.601451 3.344744 9.964574 3.472931 13 C 3.302814 4.373256 2.957490 9.972455 4.272900 14 C 4.627943 5.867226 2.475003 10.038617 5.724100 15 C 5.746758 6.875751 3.182898 10.376025 6.758303 16 C 4.746870 6.430688 1.302569 8.885722 6.005749 17 C 6.067014 8.062235 2.305052 7.760418 7.385298 18 C 5.264191 7.371802 1.379587 6.862649 6.569719 19 C 8.193010 10.340700 6.483024 1.159678 9.058180 20 C 5.627566 7.855944 2.463300 5.387982 6.854656 21 C 6.510602 8.764059 3.726263 4.831152 7.699834 22 C 7.218948 9.474042 4.871058 3.508452 8.300683 23 C 7.146165 9.357095 5.080108 2.595366 8.131627 24 C 6.348299 8.508662 4.247582 3.510077 7.330954 25 C 5.538109 7.719016 2.868384 4.832888 6.652087 26 C 4.004084 4.280413 4.423059 11.315765 4.599568 27 C 4.347155 4.330712 5.191414 11.492965 4.675794 28 C 5.411720 4.865512 6.542576 12.808491 5.491937 29 C 6.105266 5.331052 7.211533 13.891362 6.172449 30 C 5.866931 5.286357 6.683518 13.754366 6.114662 31 C 4.884714 4.780484 5.352296 12.531553 5.377408 32 H 2.098959 2.151013 6.376338 9.609842 1.080719 33 H 3.231883 2.148037 6.120401 12.211396 3.147156 34 H 3.247001 4.988456 1.937983 8.134308 4.363577 35 H 5.105891 6.106376 3.316788 10.932364 6.143088 36 H 6.937522 8.960009 3.347600 7.717532 8.245011 37 H 6.874124 9.084683 4.065373 5.634801 8.089921 38 H 8.036718 10.276480 5.828180 3.489817 9.088583 39 H 6.612054 8.655886 4.887910 3.492775 7.471120 40 H 5.152275 7.216071 2.524665 5.646803 6.236293 41 H 4.136741 4.400150 4.942364 10.693396 4.476167 42 H 7.042030 6.038858 8.286381 14.894410 6.981560 43 H 6.665366 5.967802 7.441416 14.662653 6.889369 44 H 3.260274 3.972044 4.039185 10.879027 4.124421 45 H 2.515649 4.194353 2.734706 9.116709 3.750722 46 H 5.640237 6.899418 3.003305 9.653127 6.634630 47 H 6.653098 7.873834 3.486140 10.574112 7.728629 48 H 6.077473 6.861830 4.185664 11.333292 6.940840 11 12 13 14 15 11 C 0.000000 12 C 2.523579 0.000000 13 C 3.342468 1.553612 0.000000 14 C 4.761234 2.549897 1.563986 0.000000 15 C 5.837184 3.921452 2.559852 1.535497 0.000000 16 C 5.440852 2.967356 2.521410 1.506390 2.487596 17 C 7.217649 4.773415 4.810898 3.917155 4.684888 18 C 6.661540 4.353961 4.257750 3.669302 4.360476 19 C 10.318162 8.893422 8.893428 8.911212 9.277991 20 C 7.362469 5.317647 5.263349 4.932020 5.495784 21 C 8.331522 6.337373 6.493784 6.138093 6.787799 22 C 9.201022 7.409579 7.556418 7.334726 7.903023 23 C 9.203241 7.604130 7.591293 7.529452 7.943233 24 C 8.334816 6.780027 6.573088 6.590128 6.879489 25 C 7.371541 5.594187 5.324968 5.230542 5.568467 26 C 3.217900 2.512185 1.526214 2.538036 3.004398 27 C 3.596718 3.566564 2.532731 3.629362 3.683214 28 C 4.231422 4.701444 3.806275 4.779429 4.687023 29 C 4.541491 5.063039 4.350540 5.133901 5.128825 30 C 4.241817 4.382754 3.848977 4.427836 4.661971 31 C 3.585099 3.107817 2.563056 3.125073 3.627335 32 H 3.130870 4.459257 5.201462 6.632937 7.612576 33 H 1.080509 2.856829 3.532269 4.814593 5.835353 34 H 4.351610 2.648777 1.924612 2.495886 3.085059 35 H 4.879876 2.752025 2.166716 1.092270 2.154948 36 H 8.142228 5.731532 5.869921 4.953890 5.684853 37 H 8.570745 6.485548 6.781948 6.303534 7.067797 38 H 10.029341 8.262031 8.512900 8.264426 8.883819 39 H 8.587179 7.243765 6.918301 7.065710 7.216703 40 H 6.837693 5.127995 4.621452 4.608521 4.789321 41 H 3.895412 3.805343 2.724298 3.871233 3.833696 42 H 5.365117 6.107515 5.433374 6.185766 6.097111 43 H 4.901072 5.065843 4.698196 5.102247 5.375277 44 H 2.739360 1.090525 2.189920 2.811055 4.229451 45 H 3.310229 1.090398 2.180603 2.759691 4.196302 46 H 6.014081 4.218056 2.779526 2.168809 1.091951 47 H 6.795851 4.716556 3.511127 2.172239 1.092444 48 H 5.800528 4.242966 2.824320 2.173799 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431676 0.000000 18 C 2.226564 1.365960 0.000000 19 C 7.735604 6.614183 5.702976 0.000000 20 C 3.596499 2.537593 1.474758 4.228305 0.000000 21 C 4.717091 3.035098 2.503616 3.719885 1.400044 22 C 5.973026 4.411844 3.775564 2.453656 2.420810 23 C 6.316814 5.203119 4.267297 1.435688 2.792617 24 C 5.538112 4.939009 3.764657 2.454361 2.420717 25 C 4.155378 3.756394 2.486714 3.720900 1.399616 26 C 3.866608 6.243189 5.750390 10.265644 6.752734 27 C 4.882998 7.242772 6.558781 10.508435 7.369665 28 C 6.138784 8.536367 7.912795 11.845110 8.751338 29 C 6.585625 8.990854 8.553210 12.888491 9.542946 30 C 5.873542 8.212025 7.955648 12.700206 9.081698 31 C 4.526837 6.846033 6.598045 11.456178 7.748404 32 H 6.799684 8.000051 7.096404 8.866623 7.171675 33 H 5.699175 7.612323 7.191527 11.226220 8.044368 34 H 2.462840 4.205590 3.185729 7.077341 3.780489 35 H 2.119934 4.266259 4.328797 9.791537 5.699109 36 H 3.490190 1.079731 2.208312 6.610841 2.939438 37 H 4.822916 2.753809 2.728974 4.585109 2.160755 38 H 6.860117 5.077894 4.649080 2.674422 3.403835 39 H 6.179669 5.875498 4.633402 2.675654 3.403784 40 H 3.777316 4.022349 2.685859 4.594610 2.150438 41 H 4.905346 7.146751 6.288533 9.751943 6.912504 42 H 7.650990 10.058759 9.631195 13.907594 10.615034 43 H 6.516534 8.769617 8.653904 13.590529 9.854946 44 H 3.359442 5.097887 4.953233 9.791456 6.061231 45 H 2.575703 3.926634 3.505830 8.032480 4.421570 46 H 2.772074 4.808390 4.204506 8.592177 5.104738 47 H 2.697819 4.501818 4.416557 9.466581 5.610802 48 H 3.440265 5.716971 5.413319 10.251404 6.539485 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407732 1.399497 0.000000 24 C 2.788405 2.425785 1.398932 0.000000 25 C 2.413831 2.788726 2.407917 1.386167 0.000000 26 C 8.008413 9.046048 9.003661 7.910680 6.707525 27 C 8.683894 9.587506 9.346293 8.140995 7.064491 28 C 10.067108 10.971027 10.707393 9.482151 8.429809 29 C 10.820999 11.824580 11.688017 10.518412 9.384660 30 C 10.294450 11.398357 11.424228 10.348706 9.125646 31 C 8.937468 10.065616 10.151267 9.126105 7.870852 32 H 7.926642 8.358795 8.084830 7.338409 6.851677 33 H 9.043218 9.999695 10.059202 9.171781 8.125540 34 H 5.098593 5.984217 5.823992 4.714611 3.533870 35 H 6.793284 8.061634 8.386668 7.535290 6.162780 36 H 2.942339 4.261465 5.271861 5.280235 4.280314 37 H 1.084483 2.133636 3.385876 3.872639 3.401366 38 H 2.147258 1.083897 2.156818 3.407369 3.872594 39 H 3.872378 3.407491 2.156276 1.083983 2.147810 40 H 3.395008 3.872281 3.391183 2.142870 1.083571 41 H 8.245506 9.034220 8.661026 7.403010 6.428279 42 H 11.899123 12.891627 12.727207 11.538043 10.426113 43 H 11.020481 12.176546 12.285946 11.256933 10.001191 44 H 6.998463 8.151107 8.472213 7.719685 6.495184 45 H 5.339947 6.428681 6.725831 6.025001 4.851063 46 H 6.463554 7.450365 7.320694 6.160449 4.929149 47 H 6.816416 7.973295 8.115752 7.142570 5.826622 48 H 7.844982 8.947112 8.939464 7.825843 6.543674 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405868 1.385404 0.000000 29 C 2.824754 2.428694 1.385057 0.000000 30 C 2.442836 2.786042 2.381182 1.390395 0.000000 31 C 1.394808 2.379009 2.720866 2.393848 1.384229 32 H 5.571909 5.508123 6.292135 7.061931 7.112823 33 H 3.039718 3.519483 3.894524 3.886346 3.446441 34 H 3.197118 3.608473 4.993008 5.876684 5.635400 35 H 2.757142 4.038886 4.997513 5.054000 4.097937 36 H 7.296675 8.317841 9.606326 10.030273 9.206863 37 H 8.305409 9.121437 10.490022 11.129331 10.478497 38 H 10.017236 10.603422 11.987726 12.811046 12.339105 39 H 8.138923 8.185076 9.473560 10.602800 10.574556 40 H 5.903095 6.145398 7.489175 8.493135 8.325180 41 H 2.145679 1.081629 2.146275 3.402933 3.867567 42 H 3.907724 3.404384 2.147181 1.083163 2.162533 43 H 3.409881 3.868965 3.377841 2.162526 1.083424 44 H 2.748678 3.987555 4.922352 4.980925 4.053255 45 H 3.461206 4.469671 5.690349 6.120493 5.429173 46 H 3.332221 3.678664 4.772361 5.478465 5.250762 47 H 4.011356 4.743947 5.668892 5.993037 5.429283 48 H 2.669539 3.206147 3.958467 4.274131 3.879853 31 32 33 34 35 31 C 0.000000 32 H 6.415959 0.000000 33 H 2.987768 4.161762 0.000000 34 H 4.435488 4.999163 4.917654 0.000000 35 H 2.822287 7.125986 4.727842 3.497525 0.000000 36 H 7.843348 8.812069 8.542758 5.245356 5.211431 37 H 9.099651 8.383624 9.217175 5.628722 6.805516 38 H 10.991883 9.103963 10.832837 7.004780 8.928722 39 H 9.428069 7.388045 9.449402 5.000206 8.073255 40 H 7.128157 6.501688 7.550503 2.759014 5.623744 41 H 3.366849 5.163954 4.096005 3.167620 4.521582 42 H 3.386800 7.822728 4.648474 6.929898 6.061549 43 H 2.135393 7.906405 3.970841 6.557083 4.570489 44 H 2.817229 5.159662 2.705531 3.630493 2.567494 45 H 4.112144 4.598844 3.800731 2.535776 3.068447 46 H 4.260211 7.381385 6.168838 2.655921 3.061228 47 H 4.435531 8.581587 6.759883 3.899408 2.514323 48 H 3.080008 7.836079 5.638033 3.749989 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336680 0.000000 38 H 4.727093 2.458293 0.000000 39 H 6.290721 4.956574 4.301977 0.000000 40 H 4.746274 4.297248 4.956157 2.472953 0.000000 41 H 8.222474 8.794638 10.072437 7.344553 5.464477 42 H 11.094261 12.212426 13.882546 11.581814 9.514951 43 H 9.715234 11.120659 13.085422 11.535326 9.242431 44 H 5.988214 7.000912 8.947542 8.244528 6.076707 45 H 4.832414 5.444017 7.240889 6.600290 4.559934 46 H 5.819406 6.901248 8.477701 6.381565 4.041139 47 H 5.393909 7.007561 8.907730 7.553426 5.155236 48 H 6.714810 8.126446 9.937904 8.087247 5.700977 41 42 43 44 45 41 H 0.000000 42 H 4.287620 0.000000 43 H 4.950570 2.519436 0.000000 44 H 4.469970 5.977703 4.533315 0.000000 45 H 4.538879 7.175573 6.084928 1.772510 0.000000 46 H 3.517930 6.438826 6.085522 4.762013 4.407688 47 H 4.912410 6.913072 6.010239 4.911784 4.850843 48 H 3.563520 5.175821 4.578645 4.426143 4.754500 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774202 1.771485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321906 0.0729788 0.0655221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5327108184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4902577780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000428 -0.000111 0.000132 Rot= 1.000000 0.000004 0.000004 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1110 588. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 6 cycles NFock= 6 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 -0.000008287 0.000004633 -0.000001168 2 9 -0.000003970 -0.000001059 0.000002796 3 9 -0.000007027 0.000004448 0.000005513 4 8 -0.000002543 0.000005220 0.000002723 5 7 -0.000017548 -0.000013149 0.000000132 6 7 0.000002221 0.000003458 -0.000000827 7 7 0.000001064 -0.000006516 0.000000760 8 7 -0.000000442 -0.000001050 -0.000003491 9 7 -0.000004572 0.000002493 -0.000007434 10 6 0.000006230 0.000000018 -0.000001583 11 6 0.000010172 0.000006835 0.000001796 12 6 0.000012681 -0.000001225 -0.000002444 13 6 0.000003218 -0.000000751 0.000001949 14 6 -0.000007841 -0.000003040 -0.000001092 15 6 0.000001603 0.000001169 0.000001578 16 6 0.000002878 -0.000002015 0.000004325 17 6 0.000002397 0.000000909 -0.000002034 18 6 0.000007299 0.000004639 -0.000000510 19 6 0.000008994 -0.000012303 0.000009250 20 6 -0.000004942 -0.000001817 -0.000003810 21 6 0.000004319 0.000001003 0.000004054 22 6 -0.000007095 0.000001893 -0.000000086 23 6 -0.000002120 0.000000634 -0.000003644 24 6 0.000000751 -0.000000182 -0.000005780 25 6 -0.000001354 -0.000004676 -0.000003507 26 6 -0.000000490 0.000004811 0.000001569 27 6 0.000000224 -0.000003048 -0.000000524 28 6 0.000005014 -0.000001419 -0.000011076 29 6 -0.000003296 -0.000000490 0.000003331 30 6 0.000000667 0.000000777 0.000000341 31 6 0.000002472 0.000008817 -0.000002878 32 1 0.000000873 -0.000001289 0.000000697 33 1 -0.000001914 0.000000508 -0.000001258 34 1 0.000004581 -0.000004597 0.000006010 35 1 -0.000001705 0.000000905 0.000002634 36 1 -0.000002373 -0.000001094 0.000003992 37 1 -0.000002037 -0.000000502 0.000000506 38 1 0.000001435 -0.000001697 -0.000000307 39 1 0.000000737 -0.000002754 -0.000001914 40 1 0.000000661 0.000001053 -0.000000669 41 1 -0.000000353 -0.000000780 0.000000115 42 1 0.000000416 0.000000528 0.000000430 43 1 0.000000124 0.000001389 0.000001785 44 1 0.000000882 -0.000001562 -0.000000638 45 1 0.000002083 0.000001430 -0.000000012 46 1 -0.000003485 0.000002261 0.000000483 47 1 -0.000000087 0.000004121 0.000000828 48 1 -0.000000515 0.000003059 -0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017548 RMS 0.000004177 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 0.000010877 RMS 0.000002592 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 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= -9.23D-09 DEPred=-1.38D-08 R= 6.70D-01 Trust test= 6.70D-01 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00085 0.00198 0.00354 0.00456 Eigenvalues --- 0.00497 0.00661 0.00930 0.01038 0.01290 Eigenvalues --- 0.01341 0.01457 0.01523 0.01673 0.01798 Eigenvalues --- 0.01882 0.01906 0.01962 0.02000 0.02088 Eigenvalues --- 0.02090 0.02168 0.02202 0.02254 0.02278 Eigenvalues --- 0.02335 0.02347 0.02409 0.02541 0.02706 Eigenvalues --- 0.03062 0.03513 0.03663 0.03755 0.03991 Eigenvalues --- 0.04369 0.04492 0.04704 0.04812 0.05240 Eigenvalues --- 0.05382 0.05562 0.05741 0.06090 0.06651 Eigenvalues --- 0.07221 0.07521 0.08161 0.08173 0.09163 Eigenvalues --- 0.10041 0.11759 0.11933 0.12510 0.13502 Eigenvalues --- 0.13645 0.14218 0.14337 0.14558 0.14839 Eigenvalues --- 0.15370 0.15512 0.15740 0.15904 0.15950 Eigenvalues --- 0.16332 0.16928 0.17316 0.17749 0.18855 Eigenvalues --- 0.19111 0.20025 0.20256 0.20466 0.20983 Eigenvalues --- 0.21342 0.21533 0.22050 0.22504 0.22813 Eigenvalues --- 0.23681 0.23916 0.23942 0.24929 0.25497 Eigenvalues --- 0.26149 0.27164 0.27628 0.28428 0.29452 Eigenvalues --- 0.30207 0.30982 0.31698 0.32088 0.32963 Eigenvalues --- 0.33327 0.33865 0.33957 0.34131 0.34554 Eigenvalues --- 0.34798 0.35095 0.35258 0.35415 0.35528 Eigenvalues --- 0.35567 0.35683 0.35916 0.36161 0.36330 Eigenvalues --- 0.36661 0.37424 0.37610 0.38029 0.39173 Eigenvalues --- 0.40625 0.40865 0.41318 0.42134 0.43399 Eigenvalues --- 0.44494 0.44602 0.45634 0.46790 0.47309 Eigenvalues --- 0.47766 0.48272 0.49418 0.49695 0.50470 Eigenvalues --- 0.50750 0.51766 0.52067 0.53290 0.58406 Eigenvalues --- 0.60176 0.65896 1.27821 Eigenvalue 1 is 4.45D-09 Eigenvector: D76 D74 D75 D13 D73 1 0.24924 0.23998 0.22056 0.21183 0.21130 D9 D66 D12 D15 D64 1 -0.19370 -0.19212 0.19109 0.19011 -0.18973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-3.22920310D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02776 0.00517 0.43872 0.44620 0.08215 Iteration 1 RMS(Cart)= 0.00011959 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 3.27675 0.00000 0.00002 0.00001 0.00002 3.27678 R2 3.24726 0.00000 0.00002 0.00000 0.00002 3.24728 R3 2.56100 0.00000 0.00001 -0.00001 0.00000 2.56100 R4 2.53957 -0.00001 -0.00002 0.00001 -0.00002 2.53956 R5 2.65229 0.00000 -0.00001 0.00000 -0.00001 2.65229 R6 1.83985 0.00001 0.00001 0.00000 0.00001 1.83986 R7 2.55526 0.00000 0.00001 -0.00001 0.00000 2.55526 R8 2.54128 0.00001 0.00002 -0.00001 0.00001 2.54129 R9 2.73409 -0.00001 -0.00003 -0.00002 -0.00004 2.73405 R10 2.49432 0.00000 0.00000 0.00001 0.00000 2.49433 R11 2.56900 0.00000 0.00000 -0.00002 -0.00002 2.56898 R12 2.49579 0.00000 -0.00001 0.00001 0.00000 2.49579 R13 2.46150 -0.00001 -0.00001 -0.00001 -0.00002 2.46148 R14 2.60704 0.00000 -0.00001 0.00000 -0.00001 2.60703 R15 2.19147 -0.00001 -0.00001 0.00000 -0.00001 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.93590 -0.00001 -0.00003 0.00001 -0.00002 2.93588 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95551 0.00000 0.00002 0.00000 0.00002 2.95552 R22 2.88413 0.00000 0.00002 0.00000 0.00002 2.88414 R23 2.90167 -0.00001 -0.00002 0.00000 -0.00002 2.90165 R24 2.84666 0.00000 -0.00001 0.00000 -0.00001 2.84665 R25 2.06409 0.00000 0.00000 -0.00001 -0.00001 2.06408 R26 2.06349 0.00000 -0.00001 0.00001 0.00000 2.06349 R27 2.06442 0.00000 -0.00001 0.00000 -0.00001 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00000 0.00000 0.00001 0.00002 2.58131 R30 2.04040 0.00000 0.00001 0.00001 0.00002 2.04042 R31 2.78689 0.00000 -0.00001 0.00000 -0.00001 2.78688 R32 2.71306 0.00001 0.00002 0.00001 0.00003 2.71309 R33 2.64570 0.00000 0.00001 0.00001 0.00001 2.64571 R34 2.64489 0.00000 0.00001 0.00000 0.00001 2.64490 R35 2.61840 0.00000 -0.00001 0.00000 -0.00001 2.61839 R36 2.04938 0.00000 0.00001 0.00000 0.00001 2.04938 R37 2.64467 0.00001 0.00001 0.00001 0.00002 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64360 0.00000 0.00001 0.00000 0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 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 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63580 0.00000 0.00001 0.00000 0.00001 2.63581 R45 2.61803 0.00000 0.00001 0.00000 0.00001 2.61805 R46 2.04398 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 -0.00001 -0.00001 -0.00001 2.61580 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56300 -0.00001 -0.00002 0.00000 -0.00002 1.56298 A2 1.86264 0.00001 0.00004 -0.00003 0.00001 1.86265 A3 1.91282 -0.00001 -0.00002 0.00000 -0.00001 1.91281 A4 2.11100 0.00000 -0.00002 -0.00001 -0.00003 2.11097 A5 2.25738 0.00000 0.00003 0.00001 0.00005 2.25743 A6 1.78775 0.00000 0.00001 0.00000 0.00001 1.78776 A7 1.78552 0.00000 0.00001 0.00000 0.00001 1.78552 A8 1.95816 0.00000 -0.00001 -0.00001 -0.00001 1.95815 A9 2.00964 0.00000 -0.00001 0.00000 -0.00001 2.00964 A10 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A11 2.15099 0.00000 0.00001 0.00001 0.00002 2.15100 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14429 0.00000 -0.00002 0.00001 -0.00001 2.14429 A14 2.20985 0.00000 0.00001 -0.00001 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00002 0.00001 1.95465 A16 1.90233 0.00000 0.00002 0.00000 0.00002 1.90236 A17 1.85875 0.00000 -0.00002 -0.00001 -0.00003 1.85872 A18 1.93052 0.00000 -0.00002 0.00000 -0.00002 1.93049 A19 1.91784 0.00000 0.00002 0.00000 0.00002 1.91785 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91448 0.00000 -0.00002 -0.00002 -0.00004 1.91443 A22 1.92934 0.00000 0.00002 0.00000 0.00003 1.92937 A23 1.86880 0.00000 0.00002 0.00000 0.00002 1.86882 A24 1.91551 0.00001 0.00002 0.00002 0.00004 1.91555 A25 1.90779 0.00000 -0.00003 0.00000 -0.00003 1.90775 A26 1.92733 0.00000 -0.00002 0.00000 -0.00002 1.92731 A27 1.94352 0.00000 -0.00003 0.00000 -0.00003 1.94349 A28 1.92680 0.00000 -0.00001 0.00002 0.00001 1.92681 A29 1.88488 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91502 0.00000 0.00001 -0.00001 0.00000 1.91503 A31 1.90270 0.00000 0.00001 0.00000 0.00002 1.90272 A32 1.88974 0.00000 -0.00001 0.00000 -0.00001 1.88973 A33 1.92199 0.00000 0.00000 -0.00001 -0.00001 1.92198 A34 1.92621 0.00000 -0.00001 0.00002 0.00001 1.92622 A35 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A36 1.89907 0.00000 0.00001 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 -0.00001 -0.00001 1.89608 A38 1.89120 0.00000 0.00001 0.00000 0.00001 1.89121 A39 1.98457 0.00001 0.00001 0.00001 0.00002 1.98460 A40 2.14495 0.00000 0.00000 -0.00001 -0.00001 2.14495 A41 2.15357 -0.00001 -0.00002 0.00000 -0.00002 2.15356 A42 1.92600 0.00000 0.00001 -0.00001 0.00000 1.92600 A43 2.11042 0.00000 0.00000 0.00002 0.00002 2.11045 A44 2.24653 0.00000 0.00000 -0.00002 -0.00002 2.24651 A45 1.99293 0.00000 0.00000 0.00001 0.00001 1.99294 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08170 A47 2.20850 0.00000 0.00000 -0.00001 -0.00001 2.20849 A48 2.11361 0.00000 0.00000 0.00000 0.00000 2.11361 A49 2.09043 0.00000 -0.00001 -0.00001 -0.00002 2.09041 A50 2.07914 0.00000 0.00001 0.00001 0.00001 2.07916 A51 2.10647 0.00000 0.00000 0.00000 -0.00001 2.10646 A52 2.09985 0.00000 -0.00001 -0.00001 -0.00001 2.09984 A53 2.07672 0.00000 0.00001 0.00001 0.00002 2.07673 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09985 0.00000 0.00001 0.00000 0.00001 2.09986 A56 2.09498 0.00000 -0.00001 0.00000 -0.00001 2.09497 A57 2.09192 0.00000 0.00000 0.00001 0.00001 2.09194 A58 2.09360 0.00000 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0.00051 D121 3.13194 0.00000 0.00004 0.00001 0.00005 3.13199 D122 0.00094 0.00000 -0.00002 0.00001 -0.00002 0.00092 D123 -0.00872 0.00000 0.00004 0.00000 0.00004 -0.00868 D124 -3.13972 0.00000 -0.00003 0.00000 -0.00002 -3.13975 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000711 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-4.582515D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992141 7.926069 6.673631 2 9 0 -2.014788 10.809460 2.836395 3 9 0 2.403447 9.481087 -0.007397 4 8 0 1.073310 8.394717 4.462021 5 7 0 1.118786 11.163785 5.087789 6 7 0 2.143255 10.900619 5.930172 7 7 0 2.713964 12.533209 4.472738 8 7 0 -0.509831 7.358311 6.485080 9 7 0 3.787442 4.284749 11.983395 10 6 0 3.070947 11.746335 5.522256 11 6 0 1.479714 12.132280 4.227433 12 6 0 -0.105550 10.394850 5.142187 13 6 0 -0.065307 9.168630 4.189064 14 6 0 -1.364291 8.316388 4.369067 15 6 0 -1.369665 7.100470 3.431396 16 6 0 -1.497282 7.857303 5.797613 17 6 0 -2.208396 7.236485 8.038576 18 6 0 -0.889760 7.008673 7.764397 19 6 0 2.997242 4.747718 11.271997 20 6 0 0.110849 6.432140 8.681611 21 6 0 -0.107491 6.402901 10.064223 22 6 0 0.833224 5.848499 10.917198 23 6 0 2.017898 5.320068 10.391913 24 6 0 2.251872 5.352314 9.013056 25 6 0 1.301866 5.905507 8.168707 26 6 0 0.057808 9.654001 2.747323 27 6 0 1.183198 9.330928 1.991412 28 6 0 1.306074 9.807453 0.696349 29 6 0 0.343017 10.607161 0.103585 30 6 0 -0.785370 10.935890 0.846468 31 6 0 -0.906436 10.458335 2.140050 32 1 0 4.037449 11.801945 6.002605 33 1 0 0.820542 12.508983 3.458602 34 1 0 0.916330 7.957498 5.317658 35 1 0 -2.220442 8.952065 4.132507 36 1 0 -2.756639 7.022822 8.943905 37 1 0 -1.010553 6.831386 10.484923 38 1 0 0.658931 5.831205 11.986849 39 1 0 3.171103 4.943724 8.609209 40 1 0 1.477156 5.927232 7.099630 41 1 0 1.958938 8.713352 2.423564 42 1 0 0.474311 10.962710 -0.911102 43 1 0 -1.570742 11.558230 0.434533 44 1 0 -0.944840 11.045791 4.894984 45 1 0 -0.214828 10.059243 6.173879 46 1 0 -0.487761 6.482560 3.612474 47 1 0 -2.263887 6.495571 3.598389 48 1 0 -1.362035 7.422355 2.387644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898320 0.000000 3 F 8.727348 5.419643 0.000000 4 O 4.651747 4.243818 4.788023 0.000000 5 N 5.467854 3.874739 5.517495 2.839259 0.000000 6 N 5.981051 5.183539 6.110442 3.095124 1.352184 7 N 7.656978 5.292450 5.429870 4.451851 2.190480 8 N 2.553383 5.242921 7.426010 2.770061 4.368804 9 N 9.349628 12.645368 13.141403 8.990518 10.099121 10 C 7.258177 5.827202 6.012817 4.043265 2.083041 11 C 6.608599 3.987027 5.080935 3.766905 1.344791 12 C 4.095437 3.022212 5.800711 2.419270 1.446796 13 C 4.035268 2.884877 4.878798 1.403529 2.488056 14 C 2.848378 2.997939 5.891165 2.440630 3.845765 15 C 3.718351 3.811406 5.632851 2.950490 5.044458 16 C 1.733995 4.213295 7.179869 2.946280 4.275569 17 C 1.718388 6.313978 9.541751 4.990274 5.933040 18 C 2.539959 6.324308 8.795387 4.084171 5.335115 19 C 8.192655 11.533626 12.246718 7.961023 9.107082 20 C 3.986522 7.605643 9.489518 4.752156 6.026605 21 C 4.705036 8.677387 10.826707 6.061872 6.995332 22 C 6.079274 9.900590 11.619298 6.943355 7.894038 23 C 6.761461 10.172602 11.207515 6.746061 7.942995 24 C 6.292599 9.280947 9.921609 5.599745 7.103859 25 C 4.975583 7.967591 8.991493 4.470787 6.097136 26 C 5.263443 2.374589 3.622211 2.357377 2.980420 27 C 6.428862 3.623143 2.346656 2.644329 3.598758 28 C 7.598826 4.075774 1.343876 4.028683 4.599941 29 C 7.840729 3.615027 2.350687 4.942084 5.074833 30 C 6.919877 2.342491 3.607505 4.794212 4.654734 31 C 5.596060 1.355223 4.064711 3.683675 3.645319 32 H 8.055298 6.902136 6.646539 4.771658 3.124537 33 H 6.773188 3.363721 4.866919 4.242396 2.133719 34 H 4.137124 4.783492 5.734898 0.973611 3.220886 35 H 2.847016 2.274228 6.228886 3.356787 4.117610 36 H 2.454681 7.224310 10.620517 6.052924 6.858289 37 H 4.432941 8.679490 11.347472 6.562153 7.241052 38 H 6.778574 10.754655 12.658078 7.960299 8.731834 39 H 7.115225 9.727574 9.768462 5.788718 7.436502 40 H 4.914411 7.362404 7.999859 3.634358 5.621159 41 H 6.572372 4.511606 2.587775 2.245255 3.715988 42 H 8.875002 4.501426 2.594891 5.985302 6.036760 43 H 7.357942 2.554755 4.505997 5.763634 5.389057 44 H 4.133726 2.332044 6.139436 3.359848 2.075969 45 H 3.537463 3.865421 6.737790 2.713007 2.044049 46 H 4.210264 4.653619 5.518489 2.610559 5.164437 47 H 3.468976 4.387747 6.610522 3.935670 5.954243 48 H 4.613097 3.478498 4.914617 3.343566 5.238660 6 7 8 9 10 6 N 0.000000 7 N 2.261675 0.000000 8 N 4.460351 6.420432 0.000000 9 N 9.116720 11.207115 7.625274 0.000000 10 C 1.319941 1.359447 5.744889 9.896208 0.000000 11 C 2.203768 1.320716 5.643229 11.272279 2.087473 12 C 2.435949 3.601445 3.344753 9.964479 3.472910 13 C 3.302875 4.373238 2.957456 9.972339 4.272944 14 C 4.627978 5.867239 2.474979 10.038548 5.724135 15 C 5.746792 6.875687 3.182889 10.375968 6.758313 16 C 4.746878 6.430707 1.302560 8.885682 6.005756 17 C 6.066968 8.062265 2.305063 7.760439 7.385260 18 C 5.264105 7.371727 1.379582 6.862647 6.569615 19 C 8.192837 10.340408 6.483003 1.159674 9.057902 20 C 5.627468 7.855818 2.463288 5.387986 6.854515 21 C 6.510430 8.763903 3.726252 4.831178 7.699625 22 C 7.218762 9.473838 4.871037 3.508489 8.300438 23 C 7.146006 9.356845 5.080078 2.595377 8.131382 24 C 6.348201 8.508424 4.247551 3.510069 7.330762 25 C 5.538061 7.718850 2.868360 4.832885 6.651964 26 C 4.004206 4.280428 4.423034 11.315655 4.599687 27 C 4.347352 4.330684 5.191398 11.492856 4.675965 28 C 5.411911 4.865492 6.542569 12.808390 5.492123 29 C 6.105414 5.331093 7.211508 13.891250 6.172626 30 C 5.867038 5.286454 6.683482 13.754251 6.114818 31 C 4.884798 4.780568 5.352264 12.531444 5.377531 32 H 2.098954 2.151013 6.376238 9.609400 1.080719 33 H 3.231882 2.148047 6.120366 12.211168 3.147161 34 H 3.246918 4.988237 1.937997 8.134152 4.363430 35 H 5.105909 6.106449 3.316752 10.932289 6.143138 36 H 6.937496 8.960089 3.347614 7.717547 8.245000 37 H 6.873931 9.084558 4.065357 5.634850 8.089712 38 H 8.036512 10.276278 5.828167 3.489859 9.088320 39 H 6.611982 8.655614 4.887886 3.492743 7.470932 40 H 5.152271 7.215899 2.524634 5.646798 6.236204 41 H 4.136956 4.400055 4.942354 10.693283 4.476320 42 H 7.042177 6.038895 8.286358 14.894296 6.981739 43 H 6.665453 5.967947 7.441369 14.662533 6.889527 44 H 3.260217 3.972097 4.039201 10.878958 4.124412 45 H 2.515524 4.194308 2.734759 9.116656 3.750629 46 H 5.640320 6.899381 3.003213 9.652981 6.634681 47 H 6.653161 7.873790 3.486261 10.574244 7.728663 48 H 6.077407 6.861649 4.185610 11.333142 6.940744 11 12 13 14 15 11 C 0.000000 12 C 2.523589 0.000000 13 C 3.342421 1.553601 0.000000 14 C 4.761246 2.549931 1.563995 0.000000 15 C 5.837101 3.921445 2.559824 1.535485 0.000000 16 C 5.440901 2.967431 2.521421 1.506383 2.487583 17 C 7.217740 4.773499 4.810899 3.917141 4.684878 18 C 6.661522 4.353983 4.257716 3.669273 4.360463 19 C 10.317971 8.893368 8.893346 8.911162 9.277949 20 C 7.362410 5.317652 5.263306 4.931984 5.495757 21 C 8.331454 6.337358 6.493730 6.138060 6.787790 22 C 9.200913 7.409545 7.556349 7.334683 7.902999 23 C 9.203080 7.604083 7.591212 7.529396 7.943187 24 C 8.334647 6.779988 6.573011 6.590069 6.879426 25 C 7.371430 5.594180 5.324913 5.230488 5.568405 26 C 3.217827 2.512153 1.526224 2.538036 3.004356 27 C 3.596565 3.566537 2.532742 3.629358 3.683152 28 C 4.231256 4.701403 3.806289 4.779433 4.686983 29 C 4.541386 5.062983 4.350544 5.133895 5.128789 30 C 4.241802 4.382702 3.848980 4.427826 4.661941 31 C 3.585105 3.107776 2.563064 3.125074 3.627314 32 H 3.130873 4.459224 5.201527 6.632975 7.612612 33 H 1.080516 2.856863 3.532175 4.814593 5.835217 34 H 4.351413 2.648719 1.924623 2.495968 3.085166 35 H 4.879952 2.752063 2.166728 1.092264 2.154944 36 H 8.142380 5.731658 5.869947 4.953896 5.684847 37 H 8.570712 6.485533 6.781891 6.303496 7.067788 38 H 10.029246 8.262003 8.512836 8.264392 8.883807 39 H 8.586972 7.243720 6.918226 7.065654 7.216639 40 H 6.837554 5.127978 4.621390 4.608455 4.789240 41 H 3.895210 3.805319 2.724304 3.871229 3.833629 42 H 5.365005 6.107455 5.433379 6.185763 6.097084 43 H 4.901113 5.065791 4.698194 5.102227 5.375244 44 H 2.739443 1.090523 2.189893 2.811079 4.229435 45 H 3.310228 1.090396 2.180605 2.759738 4.196332 46 H 6.014022 4.218070 2.779549 2.168792 1.091950 47 H 6.795788 4.716578 3.511111 2.172232 1.092439 48 H 5.800324 4.242875 2.824199 2.173784 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226543 1.365969 0.000000 19 C 7.735576 6.614200 5.702978 0.000000 20 C 3.596473 2.537590 1.474751 4.228314 0.000000 21 C 4.717072 3.035113 2.503618 3.719908 1.400051 22 C 5.972998 4.411850 3.775557 2.453686 2.420808 23 C 6.316775 5.203115 4.267283 1.435704 2.792610 24 C 5.538068 4.938998 3.764642 2.454369 2.420715 25 C 4.155337 3.756378 2.486698 3.720911 1.399619 26 C 3.866613 6.243189 5.750363 10.265571 6.752701 27 C 4.883003 7.242775 6.558764 10.508370 7.369645 28 C 6.138793 8.536373 7.912784 11.845053 8.751326 29 C 6.585619 8.990842 8.553180 12.888421 9.542915 30 C 5.873530 8.212004 7.955606 12.700129 9.081654 31 C 4.526835 6.846022 6.598009 11.456103 7.748363 32 H 6.799667 7.999948 7.096249 8.866263 7.171475 33 H 5.699247 7.612481 7.191552 11.226059 8.044347 34 H 2.462909 4.205611 3.185713 7.077220 3.780437 35 H 2.119916 4.266232 4.328755 9.791480 5.699061 36 H 3.490199 1.079742 2.208320 6.610844 2.939420 37 H 4.822892 2.753825 2.728971 4.585148 2.160758 38 H 6.860100 5.077917 4.649084 2.674445 3.403839 39 H 6.179631 5.875490 4.633393 2.675647 3.403789 40 H 3.777261 4.022319 2.685837 4.594623 2.150440 41 H 4.905353 7.146759 6.288522 9.751876 6.912490 42 H 7.650987 10.058747 9.631168 13.907523 10.615004 43 H 6.516509 8.769581 8.653850 13.590444 9.854889 44 H 3.359521 5.097995 4.953270 9.791425 6.061253 45 H 2.575811 3.926750 3.505889 8.032465 4.421613 46 H 2.771982 4.808259 4.204386 8.592044 5.104608 47 H 2.697885 4.501921 4.416687 9.466716 5.610930 48 H 3.440256 5.716984 5.413285 10.251278 6.539414 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407734 1.399506 0.000000 24 C 2.788419 2.425803 1.398939 0.000000 25 C 2.413849 2.788741 2.407921 1.386167 0.000000 26 C 8.008370 9.045992 9.003593 7.910615 6.707480 27 C 8.683865 9.587464 9.346237 8.140941 7.064459 28 C 10.067085 10.970992 10.707347 9.482110 8.429789 29 C 10.820955 11.824525 11.687954 10.518356 9.384622 30 C 10.294393 11.398289 11.424154 10.348638 9.125596 31 C 8.937414 10.065552 10.151195 9.126038 7.870804 32 H 7.926344 8.358456 8.084512 7.338176 6.851525 33 H 9.043214 9.999643 10.059074 9.171618 8.125433 34 H 5.098516 5.984116 5.823879 4.714512 3.533807 35 H 6.793237 8.061578 8.386602 7.535222 6.162718 36 H 2.942346 4.261459 5.271840 5.280205 4.280279 37 H 1.084486 2.133645 3.385890 3.872657 3.401381 38 H 2.147261 1.083896 2.156820 3.407382 3.872608 39 H 3.872395 3.407508 2.156282 1.083985 2.147816 40 H 3.395023 3.872296 3.391191 2.142875 1.083571 41 H 8.245482 9.034181 8.660972 7.402958 6.428251 42 H 11.899081 12.891573 12.727145 11.537989 10.426078 43 H 11.020411 12.176467 12.285863 11.256857 10.001130 44 H 6.998472 8.151099 8.472186 7.719660 6.495188 45 H 5.339956 6.428674 6.725820 6.025007 4.851105 46 H 6.463437 7.450237 7.320554 6.160303 4.928998 47 H 6.816571 7.973441 8.115877 7.142670 5.826712 48 H 7.844937 8.947038 8.939345 7.825693 6.543538 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405870 1.385410 0.000000 29 C 2.824749 2.428695 1.385056 0.000000 30 C 2.442834 2.786047 2.381185 1.390394 0.000000 31 C 1.394812 2.379014 2.720867 2.393840 1.384222 32 H 5.572079 5.508389 6.292437 7.062208 7.113043 33 H 3.039507 3.519119 3.894104 3.886013 3.446276 34 H 3.197155 3.608523 4.993068 5.876729 5.635436 35 H 2.757149 4.038885 4.997518 5.053996 4.097932 36 H 7.296700 8.317862 9.606351 10.030284 9.206872 37 H 8.305360 9.121403 10.489992 11.129277 10.478430 38 H 10.017183 10.603381 11.987691 12.810992 12.339040 39 H 8.138858 8.185021 9.473518 10.602746 10.574492 40 H 5.903044 6.145360 7.489152 8.493094 8.325125 41 H 2.145678 1.081632 2.146290 3.402942 3.867574 42 H 3.907720 3.404382 2.147172 1.083164 2.162537 43 H 3.409877 3.868970 3.377845 2.162529 1.083424 44 H 2.748605 3.987484 4.922258 4.980811 4.053146 45 H 3.461190 4.469670 5.690332 6.120447 5.429120 46 H 3.332291 3.678743 4.772477 5.478578 5.250857 47 H 4.011266 4.743840 5.668776 5.992893 5.429136 48 H 2.669376 3.205911 3.958279 4.274005 3.879780 31 32 33 34 35 31 C 0.000000 32 H 6.416122 0.000000 33 H 2.987674 4.161772 0.000000 34 H 4.435521 4.999030 4.917446 0.000000 35 H 2.822294 7.126029 4.727938 3.497583 0.000000 36 H 7.843369 8.811974 8.542994 5.245378 5.211433 37 H 9.099589 8.383314 9.217224 5.628645 6.805462 38 H 10.991823 9.103587 10.832814 7.004677 8.928676 39 H 9.428005 7.387836 9.449182 5.000115 8.073192 40 H 7.128102 6.501601 7.550343 2.758973 5.623670 41 H 3.366855 5.164218 4.095615 3.167668 4.521580 42 H 3.386796 7.823019 4.648134 6.929944 6.061549 43 H 2.135383 7.906619 3.970789 6.557111 4.570472 44 H 2.817134 5.159631 2.705679 3.630448 2.567532 45 H 4.112101 4.598718 3.800783 2.535737 3.068474 46 H 4.260294 7.381470 6.168720 2.656043 3.061221 47 H 4.435417 8.581649 6.759761 3.899602 2.514266 48 H 3.079943 7.836018 5.637764 3.749974 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.336707 0.000000 38 H 4.727111 2.458317 0.000000 39 H 6.290691 4.956594 4.301987 0.000000 40 H 4.746228 4.297255 4.956171 2.472969 0.000000 41 H 8.222494 8.794611 10.072399 7.344497 5.464446 42 H 11.094274 12.212373 13.882492 11.581762 9.514913 43 H 9.715230 11.120576 13.085346 11.535255 9.242366 44 H 5.988376 7.000925 8.947544 8.244493 6.076691 45 H 4.832566 5.444019 7.240883 6.600295 4.559971 46 H 5.819265 6.901127 8.477578 6.381431 4.040983 47 H 5.394009 7.007708 8.907890 7.553519 5.155298 48 H 6.714842 8.126421 9.937847 8.087077 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287625 0.000000 43 H 4.950577 2.519448 0.000000 44 H 4.469911 5.977586 4.533208 0.000000 45 H 4.538892 7.175523 6.084863 1.772503 0.000000 46 H 3.517993 6.438949 6.085604 4.762019 4.407714 47 H 4.912333 6.912928 6.010071 4.911776 4.850933 48 H 3.563261 5.175713 4.578610 4.426070 4.754455 46 47 48 46 H 0.000000 47 H 1.776229 0.000000 48 H 1.774197 1.771488 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321877 0.0729804 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5369704648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4945171703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000023 -0.000004 -0.000009 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2368 81. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3127 1506. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002039 0.000000028 0.000002084 2 9 -0.000001722 0.000001407 0.000003290 3 9 -0.000003124 0.000001267 0.000001796 4 8 -0.000001246 -0.000001476 -0.000000340 5 7 0.000002839 -0.000001449 0.000001372 6 7 0.000004227 0.000001987 0.000000682 7 7 -0.000003076 0.000001874 -0.000004211 8 7 -0.000000274 -0.000002015 0.000002632 9 7 0.000001052 -0.000003755 -0.000000752 10 6 0.000003000 -0.000008573 0.000004474 11 6 0.000004795 0.000003674 -0.000003111 12 6 -0.000007485 -0.000002974 0.000000035 13 6 0.000004728 0.000004443 0.000000283 14 6 -0.000000262 0.000000266 0.000001612 15 6 0.000003818 -0.000000608 -0.000002678 16 6 -0.000002783 0.000005960 -0.000002082 17 6 0.000005901 -0.000001381 0.000000742 18 6 -0.000006152 0.000000820 0.000004273 19 6 -0.000004290 0.000000737 -0.000003562 20 6 -0.000000419 -0.000000939 0.000000374 21 6 0.000001086 -0.000000986 -0.000003999 22 6 0.000002653 -0.000002860 -0.000000534 23 6 0.000000088 -0.000003203 -0.000001788 24 6 0.000000130 -0.000001441 0.000000614 25 6 -0.000001384 0.000000243 0.000001306 26 6 0.000000233 0.000000518 0.000002769 27 6 0.000001076 0.000000912 -0.000000948 28 6 0.000001872 -0.000000977 -0.000002168 29 6 -0.000001287 0.000000507 0.000000629 30 6 0.000000124 0.000002849 -0.000003229 31 6 -0.000000050 0.000000737 0.000001742 32 1 0.000001663 -0.000001150 -0.000000874 33 1 0.000001596 -0.000000675 0.000001863 34 1 0.000001511 -0.000003010 0.000000059 35 1 -0.000003212 0.000003955 -0.000000662 36 1 0.000000791 0.000002548 -0.000003371 37 1 0.000000764 -0.000000494 0.000000683 38 1 0.000001020 -0.000000906 -0.000000144 39 1 -0.000001069 -0.000002614 -0.000001639 40 1 0.000000147 -0.000000856 -0.000000754 41 1 -0.000001318 0.000000024 -0.000001119 42 1 -0.000000558 0.000000750 0.000000922 43 1 0.000000762 0.000001670 0.000001189 44 1 -0.000000217 0.000001207 0.000000591 45 1 -0.000000082 -0.000001096 0.000000764 46 1 -0.000003105 0.000001484 0.000000033 47 1 -0.000002668 0.000001990 0.000001543 48 1 -0.000002133 0.000001577 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008573 RMS 0.000002380 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 0.000006113 RMS 0.000001428 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 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= -3.02D-09 DEPred=-4.58D-09 R= 6.59D-01 Trust test= 6.59D-01 RLast= 7.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00103 0.00326 0.00368 0.00491 Eigenvalues --- 0.00655 0.00665 0.00860 0.01192 0.01271 Eigenvalues --- 0.01357 0.01473 0.01528 0.01640 0.01823 Eigenvalues --- 0.01876 0.01930 0.01982 0.02003 0.02074 Eigenvalues --- 0.02094 0.02165 0.02189 0.02246 0.02289 Eigenvalues --- 0.02302 0.02353 0.02421 0.02502 0.02726 Eigenvalues --- 0.03079 0.03499 0.03709 0.03895 0.04308 Eigenvalues --- 0.04389 0.04561 0.04801 0.05010 0.05279 Eigenvalues --- 0.05385 0.05536 0.05971 0.06231 0.06583 Eigenvalues --- 0.07179 0.07958 0.08035 0.08235 0.10022 Eigenvalues --- 0.10312 0.11786 0.11979 0.12693 0.13301 Eigenvalues --- 0.13790 0.14177 0.14378 0.14689 0.14867 Eigenvalues --- 0.15448 0.15502 0.15794 0.15877 0.16004 Eigenvalues --- 0.16457 0.16868 0.17573 0.18689 0.18968 Eigenvalues --- 0.19367 0.20055 0.20094 0.20754 0.21160 Eigenvalues --- 0.21382 0.21678 0.22126 0.22303 0.23000 Eigenvalues --- 0.23609 0.23985 0.24208 0.24817 0.26162 Eigenvalues --- 0.26423 0.27381 0.27955 0.28968 0.29693 Eigenvalues --- 0.30197 0.30928 0.31831 0.32068 0.32903 Eigenvalues --- 0.33315 0.33791 0.34059 0.34363 0.34476 Eigenvalues --- 0.34888 0.34931 0.35351 0.35455 0.35556 Eigenvalues --- 0.35600 0.35715 0.35995 0.36174 0.36298 Eigenvalues --- 0.36798 0.37432 0.37757 0.37880 0.39605 Eigenvalues --- 0.39929 0.41156 0.41398 0.42527 0.43258 Eigenvalues --- 0.44416 0.44610 0.45727 0.46775 0.46997 Eigenvalues --- 0.47373 0.48069 0.49010 0.49423 0.50000 Eigenvalues --- 0.50749 0.51323 0.51767 0.53325 0.57839 Eigenvalues --- 0.59180 0.64621 1.25802 Eigenvalue 1 is 1.60D-07 Eigenvector: D65 D67 D63 D31 D59 1 0.24253 0.23390 0.21730 0.19196 -0.18506 D34 D37 D30 D56 D57 1 0.17948 0.17748 0.16823 -0.16168 -0.15952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-1.01902583D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02464 0.02303 0.00403 0.37043 0.57787 Iteration 1 RMS(Cart)= 0.00006931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27678 0.00000 -0.00001 0.00000 -0.00001 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56100 0.00000 0.00001 0.00000 0.00001 2.56101 R4 2.53956 0.00000 -0.00001 0.00000 -0.00001 2.53955 R5 2.65229 0.00000 0.00000 0.00000 0.00000 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00001 0.00000 0.00000 2.55526 R8 2.54129 0.00000 0.00001 0.00000 0.00001 2.54130 R9 2.73405 0.00000 0.00002 0.00000 0.00002 2.73406 R10 2.49433 0.00000 -0.00001 0.00000 -0.00001 2.49432 R11 2.56898 0.00001 0.00002 0.00000 0.00002 2.56900 R12 2.49579 0.00000 -0.00001 0.00000 -0.00001 2.49578 R13 2.46148 0.00000 0.00001 0.00000 0.00001 2.46149 R14 2.60703 0.00000 0.00000 0.00000 0.00000 2.60703 R15 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.93588 0.00000 -0.00001 0.00000 -0.00001 2.93587 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95552 0.00000 0.00000 0.00000 0.00000 2.95553 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R24 2.84665 0.00000 0.00000 0.00000 0.00000 2.84665 R25 2.06408 0.00000 0.00001 0.00000 0.00001 2.06409 R26 2.06349 0.00000 -0.00001 0.00000 -0.00001 2.06348 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 -0.00001 -0.00001 0.00000 -0.00001 2.58130 R30 2.04042 0.00000 -0.00001 0.00000 -0.00001 2.04041 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78688 R32 2.71309 0.00000 -0.00001 0.00000 -0.00001 2.71308 R33 2.64571 0.00000 -0.00001 0.00000 0.00000 2.64571 R34 2.64490 0.00000 0.00000 0.00000 0.00000 2.64490 R35 2.61839 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R37 2.64468 0.00000 -0.00001 0.00000 -0.00001 2.64468 R38 2.04827 0.00000 0.00000 0.00000 0.00000 2.04827 R39 2.64361 0.00000 0.00000 0.00000 -0.00001 2.64361 R40 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R41 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61580 0.00000 0.00001 0.00000 0.00001 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86265 0.00001 0.00003 0.00000 0.00003 1.86268 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11097 0.00000 0.00001 0.00000 0.00001 2.11098 A5 2.25743 0.00000 -0.00001 0.00000 -0.00001 2.25741 A6 1.78776 0.00000 0.00000 0.00000 0.00000 1.78776 A7 1.78552 0.00000 0.00000 0.00000 0.00000 1.78552 A8 1.95815 0.00000 0.00001 0.00000 0.00001 1.95816 A9 2.00964 0.00000 0.00000 0.00000 0.00000 2.00963 A10 2.12252 0.00000 0.00001 0.00000 0.00001 2.12253 A11 2.15100 0.00000 -0.00001 0.00000 -0.00001 2.15100 A12 1.92903 0.00000 0.00000 0.00000 0.00000 1.92903 A13 2.14429 0.00000 -0.00001 0.00000 -0.00001 2.14428 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20986 A15 1.95465 -0.00001 -0.00002 0.00000 -0.00002 1.95463 A16 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A17 1.85872 0.00000 0.00001 0.00000 0.00001 1.85874 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89765 0.00000 0.00001 0.00000 0.00001 1.89766 A21 1.91443 0.00000 0.00002 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0.00000 0.00003 0.00000 0.00002 -0.02329 D106 3.10756 0.00000 0.00003 0.00000 0.00003 3.10759 D107 -3.13280 0.00000 0.00002 0.00000 0.00001 -3.13279 D108 -0.00192 0.00000 0.00002 0.00000 0.00002 -0.00190 D109 3.13970 0.00000 -0.00001 0.00000 -0.00001 3.13969 D110 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D111 0.00463 0.00000 -0.00002 0.00000 -0.00002 0.00461 D112 -3.13507 0.00000 -0.00002 0.00000 -0.00002 -3.13509 D113 -3.14073 0.00000 0.00002 0.00000 0.00002 -3.14071 D114 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D115 -0.00103 0.00000 0.00002 0.00000 0.00002 -0.00101 D116 3.13970 0.00000 0.00001 0.00000 0.00001 3.13971 D117 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D118 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14121 D119 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D120 0.00051 0.00000 -0.00001 0.00000 0.00000 0.00050 D121 3.13199 0.00000 -0.00001 0.00000 -0.00001 3.13199 D122 0.00092 0.00000 -0.00001 0.00000 -0.00001 0.00091 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.515545D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992099 7.926213 6.673681 2 9 0 -2.014823 10.809382 2.836374 3 9 0 2.403541 9.481214 -0.007320 4 8 0 1.073322 8.394725 4.462042 5 7 0 1.118740 11.163819 5.087795 6 7 0 2.143260 10.900648 5.930120 7 7 0 2.713902 12.533212 4.472624 8 7 0 -0.509840 7.358280 6.485079 9 7 0 3.787404 4.284671 11.983396 10 6 0 3.070942 11.746335 5.522134 11 6 0 1.479637 12.132298 4.227401 12 6 0 -0.105583 10.394849 5.142207 13 6 0 -0.065292 9.168639 4.189080 14 6 0 -1.364277 8.316389 4.369067 15 6 0 -1.369625 7.100460 3.431405 16 6 0 -1.497273 7.857334 5.797623 17 6 0 -2.208364 7.236607 8.038618 18 6 0 -0.889757 7.008698 7.764417 19 6 0 2.997210 4.747644 11.271993 20 6 0 0.110844 6.432127 8.681619 21 6 0 -0.107496 6.402861 10.064228 22 6 0 0.833214 5.848439 10.917197 23 6 0 2.017878 5.319998 10.391906 24 6 0 2.251855 5.352264 9.013052 25 6 0 1.301859 5.905493 8.168714 26 6 0 0.057831 9.654019 2.747345 27 6 0 1.183256 9.331003 1.991457 28 6 0 1.306131 9.807515 0.696391 29 6 0 0.343033 10.607149 0.103595 30 6 0 -0.785383 10.935834 0.846451 31 6 0 -0.906444 10.458298 2.140045 32 1 0 4.037475 11.801947 6.002420 33 1 0 0.820419 12.508998 3.458610 34 1 0 0.916330 7.957441 5.317645 35 1 0 -2.220434 8.952058 4.132485 36 1 0 -2.756614 7.023024 8.943956 37 1 0 -1.010552 6.831344 10.484943 38 1 0 0.658928 5.831145 11.986850 39 1 0 3.171076 4.943660 8.609196 40 1 0 1.477164 5.927240 7.099639 41 1 0 1.959018 8.713470 2.423628 42 1 0 0.474324 10.962684 -0.911098 43 1 0 -1.570778 11.558126 0.434490 44 1 0 -0.944892 11.045767 4.895000 45 1 0 -0.214855 10.059232 6.173898 46 1 0 -0.487719 6.482562 3.612492 47 1 0 -2.263844 6.495558 3.598419 48 1 0 -1.362013 7.422334 2.387650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898230 0.000000 3 F 8.727356 5.419647 0.000000 4 O 4.651720 4.243819 4.788020 0.000000 5 N 5.467735 3.874757 5.517434 2.839280 0.000000 6 N 5.980974 5.183556 6.110297 3.095104 1.352187 7 N 7.656862 5.292424 5.429634 4.451819 2.190483 8 N 2.553376 5.242912 7.426028 2.770072 4.368845 9 N 9.349628 12.645382 13.141400 8.990526 10.099195 10 C 7.258089 5.827195 6.012575 4.043213 2.083043 11 C 6.608469 3.987019 5.080818 3.766909 1.344796 12 C 4.095308 3.022235 5.800696 2.419285 1.446805 13 C 4.035227 2.884878 4.878793 1.403529 2.488044 14 C 2.848383 2.997895 5.891183 2.440629 3.845752 15 C 3.718420 3.811357 5.632904 2.950478 5.044450 16 C 1.733991 4.213246 7.179882 2.946273 4.275538 17 C 1.718385 6.313915 9.541753 4.990250 5.932957 18 C 2.539957 6.324285 8.795399 4.084168 5.335110 19 C 8.192654 11.533638 12.246715 7.961029 9.107153 20 C 3.986522 7.605637 9.489523 4.752156 6.026635 21 C 4.705034 8.677396 10.826710 6.061876 6.995374 22 C 6.079275 9.900605 11.619297 6.943360 7.894094 23 C 6.761465 10.172614 11.207513 6.746067 7.943065 24 C 6.292608 9.280950 9.921610 5.599750 7.103925 25 C 4.975591 7.967582 8.991497 4.470786 6.097179 26 C 5.263412 2.374592 3.622209 2.357377 2.980391 27 C 6.428860 3.623148 2.346651 2.644331 3.598706 28 C 7.598820 4.075782 1.343872 4.028685 4.599903 29 C 7.840699 3.615033 2.350686 4.942085 5.074826 30 C 6.919828 2.342500 3.607504 4.794217 4.654746 31 C 5.596005 1.355226 4.064711 3.683677 3.645321 32 H 8.055235 6.902126 6.646241 4.771596 3.124541 33 H 6.773027 3.363699 4.866870 4.242415 2.133717 34 H 4.137104 4.783506 5.734887 0.973612 3.220972 35 H 2.847017 2.274166 6.228896 3.356793 4.117595 36 H 2.454659 7.224217 10.620511 6.052894 6.858172 37 H 4.432943 8.679514 11.347486 6.562167 7.241093 38 H 6.778574 10.754673 12.658072 7.960302 8.731884 39 H 7.115234 9.727575 9.768462 5.788723 7.436580 40 H 4.914432 7.362385 7.999861 3.634349 5.621187 41 H 6.572388 4.511610 2.587768 2.245258 3.715920 42 H 8.874971 4.501433 2.594888 5.985302 6.036758 43 H 7.357883 2.554768 4.505993 5.763640 5.389085 44 H 4.133567 2.332075 6.139428 3.359860 2.075978 45 H 3.537320 3.865447 6.737771 2.713012 2.044067 46 H 4.210336 4.653576 5.518545 2.610546 5.164436 47 H 3.469059 4.387687 6.610596 3.935651 5.954223 48 H 4.613149 3.478449 4.914699 3.343576 5.238667 6 7 8 9 10 6 N 0.000000 7 N 2.261679 0.000000 8 N 4.460414 6.420468 0.000000 9 N 9.116826 11.207253 7.625277 0.000000 10 C 1.319937 1.359457 5.744936 9.896345 0.000000 11 C 2.203772 1.320711 5.643260 11.272378 2.087475 12 C 2.435967 3.601449 3.344769 9.964511 3.472920 13 C 3.302843 4.373176 2.957471 9.972350 4.272881 14 C 4.627969 5.867186 2.474984 10.038554 5.724095 15 C 5.746770 6.875619 3.182864 10.375941 6.758250 16 C 4.746872 6.430666 1.302565 8.885691 6.005732 17 C 6.066926 8.062199 2.305053 7.760440 7.385216 18 C 5.264134 7.371738 1.379583 6.862648 6.569640 19 C 8.192942 10.340539 6.483005 1.159674 9.058034 20 C 5.627534 7.855876 2.463289 5.387986 6.854585 21 C 6.510517 8.763990 3.726260 4.831167 7.699727 22 C 7.218862 9.473948 4.871045 3.508474 8.300561 23 C 7.146111 9.356965 5.080083 2.595374 8.131508 24 C 6.348293 8.508524 4.247553 3.510072 7.330863 25 C 5.538125 7.718912 2.868357 4.832886 6.652028 26 C 4.004142 4.280310 4.423045 11.315663 4.599573 27 C 4.347235 4.330498 5.191421 11.492862 4.675774 28 C 5.411806 4.865304 6.542585 12.808395 5.491937 29 C 6.105354 5.330962 7.211511 13.891259 6.172503 30 C 5.867016 5.286374 6.683483 13.754268 6.114749 31 C 4.884776 4.780492 5.352264 12.531457 5.377468 32 H 2.098956 2.151015 6.376300 9.609581 1.080719 33 H 3.231882 2.148044 6.120376 12.211246 3.147164 34 H 3.246990 4.988287 1.938004 8.134159 4.363472 35 H 5.105910 6.106393 3.316770 10.932311 6.143108 36 H 6.937430 8.959996 3.347606 7.717573 8.244934 37 H 6.874022 9.084648 4.065376 5.634828 8.089821 38 H 8.036609 10.276391 5.828176 3.489836 9.088446 39 H 6.612077 8.655723 4.887883 3.492757 7.471035 40 H 5.152305 7.215927 2.524628 5.646797 6.236226 41 H 4.136807 4.399849 4.942386 10.693287 4.476090 42 H 7.042120 6.038769 8.286359 14.894305 6.981619 43 H 6.665456 5.967898 7.441366 14.662554 6.889492 44 H 3.260247 3.972111 4.039205 10.878988 4.124441 45 H 2.515574 4.194345 2.734774 9.116682 3.750677 46 H 5.640295 6.899317 3.003186 9.652949 6.634614 47 H 6.653135 7.873720 3.486205 10.574188 7.728601 48 H 6.077393 6.861580 4.185598 11.333127 6.940682 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342387 1.553597 0.000000 14 C 4.761206 2.549913 1.563997 0.000000 15 C 5.837063 3.921434 2.559829 1.535487 0.000000 16 C 5.440856 2.967382 2.521408 1.506384 2.487597 17 C 7.217654 4.773403 4.810867 3.917144 4.684915 18 C 6.661516 4.353956 4.257713 3.669282 4.360468 19 C 10.318063 8.893397 8.893355 8.911167 9.277920 20 C 7.362446 5.317653 5.263309 4.931990 5.495743 21 C 8.331506 6.337370 6.493741 6.138073 6.787779 22 C 9.200985 7.409567 7.556361 7.334695 7.902982 23 C 9.203166 7.604113 7.591224 7.529403 7.943159 24 C 8.334725 6.780016 6.573020 6.590071 6.879396 25 C 7.371476 5.594189 5.324914 5.230489 5.568381 26 C 3.217758 2.512151 1.526222 2.538037 3.004369 27 C 3.596462 3.566525 2.532742 3.629379 3.683202 28 C 4.231164 4.701402 3.806290 4.779444 4.687016 29 C 4.541335 5.062998 4.350544 5.133882 5.128781 30 C 4.241776 4.382729 3.848984 4.427803 4.661912 31 C 3.585068 3.107794 2.563065 3.125048 3.627289 32 H 3.130872 4.459240 5.201462 6.632939 7.612544 33 H 1.080515 2.856853 3.532148 4.814541 5.835180 34 H 4.351480 2.648781 1.924641 2.495960 3.085111 35 H 4.879904 2.752050 2.166737 1.092269 2.154949 36 H 8.142260 5.731532 5.869899 4.953888 5.684888 37 H 8.570764 6.485550 6.781913 6.303524 7.067797 38 H 10.029314 8.262022 8.512847 8.264406 8.883795 39 H 8.587061 7.243754 6.918233 7.065651 7.216596 40 H 6.837581 5.127978 4.621384 4.608454 4.789216 41 H 3.895098 3.805297 2.724304 3.871266 3.833703 42 H 5.364962 6.107473 5.433378 6.185747 6.097069 43 H 4.901110 5.065828 4.698200 5.102195 5.375198 44 H 2.739449 1.090524 2.189891 2.811049 4.229415 45 H 3.310251 1.090397 2.180602 2.759727 4.196319 46 H 6.013994 4.218062 2.779552 2.168797 1.091947 47 H 6.795742 4.716550 3.511107 2.172221 1.092441 48 H 5.800295 4.242882 2.824220 2.173788 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431668 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735584 6.614201 5.702978 0.000000 20 C 3.596482 2.537590 1.474752 4.228313 0.000000 21 C 4.717085 3.035107 2.503617 3.719897 1.400049 22 C 5.973011 4.411851 3.775560 2.453672 2.420810 23 C 6.316786 5.203121 4.267287 1.435700 2.792614 24 C 5.538079 4.939010 3.764650 2.454370 2.420719 25 C 4.155345 3.756389 2.486704 3.720909 1.399619 26 C 3.866604 6.243164 5.750362 10.265577 6.752703 27 C 4.883015 7.242771 6.558776 10.508375 7.369654 28 C 6.138799 8.536366 7.912793 11.845058 8.751332 29 C 6.585603 8.990816 8.553176 12.888428 9.542915 30 C 5.873505 8.211968 7.955598 12.700142 9.081655 31 C 4.526806 6.845981 6.597998 11.456114 7.748362 32 H 6.799658 7.999934 7.096300 8.866439 7.171576 33 H 5.699181 7.612366 7.191522 11.226130 8.044357 34 H 2.462901 4.205593 3.185712 7.077225 3.780438 35 H 2.119922 4.266239 4.328774 9.791501 5.699082 36 H 3.490190 1.079737 2.208319 6.610870 2.939438 37 H 4.822916 2.753815 2.728975 4.585129 2.160760 38 H 6.860114 5.077915 4.649085 2.674427 3.403840 39 H 6.179637 5.875503 4.633400 2.675657 3.403792 40 H 3.777272 4.022343 2.685851 4.594618 2.150442 41 H 4.905381 7.146769 6.288544 9.751880 6.912504 42 H 7.650969 10.058721 9.631162 13.907529 10.615002 43 H 6.516476 8.769538 8.653838 13.590461 9.854889 44 H 3.359458 5.097881 4.953233 9.791452 6.061248 45 H 2.575759 3.926636 3.505852 8.032489 4.421609 46 H 2.772002 4.808305 4.204395 8.592009 5.104593 47 H 2.697881 4.501955 4.416669 9.466658 5.610890 48 H 3.440267 5.717014 5.413294 10.251260 6.539408 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407733 1.399503 0.000000 24 C 2.788415 2.425799 1.398937 0.000000 25 C 2.413841 2.788735 2.407918 1.386168 0.000000 26 C 8.008379 9.046001 9.003601 7.910620 6.707480 27 C 8.683874 9.587471 9.346244 8.140949 7.064466 28 C 10.067094 10.970998 10.707352 9.482115 8.429793 29 C 10.820962 11.824533 11.687960 10.518358 9.384619 30 C 10.294405 11.398305 11.424167 10.348644 9.125593 31 C 8.937425 10.065565 10.151206 9.126043 7.870800 32 H 7.926486 8.358623 8.084678 7.338307 6.851612 33 H 9.043236 9.999687 10.059136 9.171678 8.125463 34 H 5.098528 5.984127 5.823885 4.714510 3.533797 35 H 6.793268 8.061609 8.386626 7.535239 6.162732 36 H 2.942353 4.261478 5.271871 5.280244 4.280313 37 H 1.084486 2.133640 3.385884 3.872653 3.401377 38 H 2.147263 1.083897 2.156817 3.407377 3.872602 39 H 3.872392 3.407505 2.156282 1.083985 2.147817 40 H 3.395018 3.872290 3.391184 2.142870 1.083571 41 H 8.245493 9.034187 8.660979 7.402969 6.428266 42 H 11.899087 12.891581 12.727150 11.537988 10.426072 43 H 11.020426 12.176487 12.285879 11.256863 10.001126 44 H 6.998480 8.151118 8.472213 7.719683 6.495191 45 H 5.339966 6.428694 6.725847 6.025030 4.851109 46 H 6.463422 7.450214 7.320520 6.160267 4.928971 47 H 6.816533 7.973396 8.115820 7.142612 5.826664 48 H 7.844934 8.947030 8.939328 7.825675 6.543525 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405873 1.385409 0.000000 29 C 2.824750 2.428693 1.385056 0.000000 30 C 2.442838 2.786048 2.381187 1.390393 0.000000 31 C 1.394814 2.379016 2.720872 2.393842 1.384226 32 H 5.571954 5.508171 6.292213 7.062052 7.112954 33 H 3.039465 3.519068 3.894070 3.886007 3.446276 34 H 3.197161 3.608524 4.993066 5.876729 5.635444 35 H 2.757146 4.038899 4.997520 5.053973 4.097896 36 H 7.296658 8.317847 9.606332 10.030242 9.206814 37 H 8.305381 9.121425 10.490012 11.129299 10.478457 38 H 10.017192 10.603386 11.987696 12.811001 12.339058 39 H 8.138861 8.185027 9.473520 10.602744 10.574494 40 H 5.903037 6.145364 7.489150 8.493082 8.325112 41 H 2.145679 1.081631 2.146287 3.402938 3.867574 42 H 3.907720 3.404379 2.147170 1.083163 2.162536 43 H 3.409881 3.868970 3.377845 2.162527 1.083423 44 H 2.748607 3.987479 4.922265 4.980834 4.053181 45 H 3.461188 4.469658 5.690329 6.120461 5.429146 46 H 3.332303 3.678794 4.772510 5.478570 5.250830 47 H 4.011281 4.743898 5.668822 5.992895 5.429109 48 H 2.669411 3.205991 3.958337 4.274007 3.879753 31 32 33 34 35 31 C 0.000000 32 H 6.416047 0.000000 33 H 2.987648 4.161771 0.000000 34 H 4.435530 4.999068 4.917508 0.000000 35 H 2.822259 7.126005 4.727866 3.497594 0.000000 36 H 7.843305 8.811945 8.542839 5.245359 5.211422 37 H 9.099613 8.383465 9.217243 5.628671 6.805510 38 H 10.991838 9.103761 10.832852 7.004690 8.928711 39 H 9.428007 7.387965 9.449258 5.000106 8.073202 40 H 7.128089 6.501635 7.550361 2.758941 5.623679 41 H 3.366856 5.163954 4.095563 3.167666 4.521608 42 H 3.386797 7.822860 4.648141 6.929941 6.061523 43 H 2.135387 7.906566 3.970803 6.557121 4.570427 44 H 2.817157 5.159667 2.705658 3.630500 2.567500 45 H 4.112119 4.598779 3.800781 2.535798 3.068478 46 H 4.260270 7.381395 6.168698 2.655969 3.061226 47 H 4.435391 8.581585 6.759711 3.899532 2.514260 48 H 3.079924 7.835946 5.637741 3.749941 2.474145 36 37 38 39 40 36 H 0.000000 37 H 2.336689 0.000000 38 H 4.727124 2.458310 0.000000 39 H 6.290733 4.956591 4.301983 0.000000 40 H 4.746275 4.297257 4.956165 2.472959 0.000000 41 H 8.222497 8.794631 10.072400 7.344508 5.464461 42 H 11.094231 12.212394 13.882500 11.581757 9.514898 43 H 9.715161 11.120608 13.085370 11.535257 9.242350 44 H 5.988225 7.000938 8.947561 8.244522 6.076685 45 H 4.832423 5.444033 7.240899 6.600324 4.559965 46 H 5.819321 6.901129 8.477559 6.381383 4.040958 47 H 5.394053 7.007689 8.907851 7.553451 5.155257 48 H 6.714873 8.126436 9.937843 8.087048 5.700796 41 42 43 44 45 41 H 0.000000 42 H 4.287619 0.000000 43 H 4.950576 2.519445 0.000000 44 H 4.469897 5.977612 4.533254 0.000000 45 H 4.538868 7.175539 6.084901 1.772508 0.000000 46 H 3.518077 6.438935 6.085562 4.762003 4.407700 47 H 4.912416 6.912924 6.010023 4.911737 4.850899 48 H 3.563366 5.175707 4.578558 4.426066 4.754459 46 47 48 46 H 0.000000 47 H 1.776228 0.000000 48 H 1.774204 1.771489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321913 0.0729801 0.0655225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5415397135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4990861236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= -0.000047 0.000032 -0.000015 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3645 3433. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2954 903. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 A.U. after 5 cycles NFock= 5 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 0.000000107 0.000001172 0.000000816 2 9 0.000000411 0.000001611 0.000001030 3 9 -0.000000982 0.000000124 -0.000000415 4 8 -0.000000221 -0.000000335 -0.000000233 5 7 0.000001213 -0.000000098 0.000000109 6 7 0.000001432 -0.000001081 0.000000071 7 7 0.000001521 -0.000001306 0.000000344 8 7 -0.000000099 0.000000359 -0.000000438 9 7 -0.000000295 -0.000002868 -0.000001803 10 6 0.000001608 -0.000001000 -0.000000299 11 6 0.000001096 -0.000000166 0.000000355 12 6 0.000000783 0.000000407 0.000000386 13 6 -0.000000162 0.000000837 0.000000395 14 6 -0.000000426 0.000001124 0.000000540 15 6 -0.000001410 0.000001007 0.000000169 16 6 -0.000000272 0.000000726 0.000000498 17 6 -0.000000075 0.000000822 0.000000360 18 6 -0.000000221 -0.000000105 0.000000457 19 6 0.000000004 -0.000002480 -0.000001491 20 6 -0.000000053 -0.000000432 -0.000000201 21 6 0.000000329 -0.000000756 -0.000000207 22 6 -0.000000102 -0.000001034 -0.000000838 23 6 0.000000012 -0.000001828 -0.000000865 24 6 -0.000000611 -0.000001526 -0.000001332 25 6 -0.000000305 -0.000001039 -0.000000672 26 6 -0.000000109 0.000000678 0.000000071 27 6 -0.000000692 0.000000286 -0.000000031 28 6 -0.000000819 0.000000296 0.000000065 29 6 -0.000000499 0.000001108 0.000000423 30 6 -0.000000057 0.000001335 0.000000778 31 6 -0.000000002 0.000001018 0.000000851 32 1 0.000001623 -0.000001890 -0.000000352 33 1 0.000001478 0.000000024 0.000000686 34 1 -0.000000309 -0.000000176 -0.000000423 35 1 -0.000000057 0.000001374 0.000000764 36 1 0.000000221 0.000000785 0.000000512 37 1 0.000000683 -0.000000326 0.000000019 38 1 0.000000488 -0.000001404 -0.000000594 39 1 -0.000000843 -0.000001947 -0.000001497 40 1 -0.000000774 -0.000000889 -0.000000847 41 1 -0.000000714 -0.000000139 -0.000000443 42 1 -0.000000596 0.000001182 0.000000420 43 1 0.000000038 0.000001921 0.000001093 44 1 0.000000948 0.000000724 0.000000873 45 1 0.000000929 0.000000115 0.000000485 46 1 -0.000001452 0.000000778 -0.000000123 47 1 -0.000001442 0.000001588 0.000000312 48 1 -0.000001326 0.000001421 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 RMS 0.000000902 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 0.000000409 RMS 0.000000074 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 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= -1.41D-09 DEPred=-1.52D-09 R= 9.30D-01 Trust test= 9.30D-01 RLast= 3.99D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00040 0.00047 0.00212 Eigenvalues --- 0.00410 0.00463 0.00683 0.00727 0.00841 Eigenvalues --- 0.01184 0.01268 0.01426 0.01490 0.01622 Eigenvalues --- 0.01686 0.01804 0.01903 0.01955 0.02037 Eigenvalues --- 0.02072 0.02114 0.02155 0.02178 0.02247 Eigenvalues --- 0.02319 0.02362 0.02429 0.02501 0.02622 Eigenvalues --- 0.02877 0.03139 0.03175 0.03490 0.03837 Eigenvalues --- 0.03919 0.04434 0.04783 0.04869 0.05081 Eigenvalues --- 0.05335 0.05396 0.05763 0.06047 0.06394 Eigenvalues --- 0.07091 0.07140 0.07634 0.08285 0.08791 Eigenvalues --- 0.10098 0.10738 0.11657 0.12502 0.12909 Eigenvalues --- 0.13282 0.13623 0.14093 0.14356 0.14638 Eigenvalues --- 0.14873 0.15197 0.15511 0.15591 0.15904 Eigenvalues --- 0.15964 0.16354 0.16705 0.17564 0.18230 Eigenvalues --- 0.18987 0.19339 0.20129 0.20319 0.20582 Eigenvalues --- 0.20691 0.21478 0.21696 0.22358 0.22959 Eigenvalues --- 0.23110 0.23333 0.23848 0.24806 0.24997 Eigenvalues --- 0.25971 0.27002 0.27329 0.28057 0.29125 Eigenvalues --- 0.29946 0.30089 0.30606 0.31170 0.32746 Eigenvalues --- 0.32911 0.33042 0.33724 0.34054 0.34288 Eigenvalues --- 0.34515 0.34829 0.35187 0.35347 0.35496 Eigenvalues --- 0.35600 0.35634 0.35732 0.35801 0.36428 Eigenvalues --- 0.36479 0.36666 0.37306 0.38587 0.39179 Eigenvalues --- 0.39349 0.40387 0.41032 0.41933 0.43254 Eigenvalues --- 0.43883 0.44583 0.44965 0.45314 0.46730 Eigenvalues --- 0.47097 0.47552 0.48032 0.48633 0.49231 Eigenvalues --- 0.49927 0.50978 0.52485 0.53846 0.58750 Eigenvalues --- 0.60989 0.66012 1.21803 Eigenvalue 1 is 3.50D-07 Eigenvector: D75 D73 D76 D74 D71 1 0.34229 0.28705 0.28618 0.23093 0.17996 D4 D43 D40 D66 D113 1 -0.17303 -0.15502 -0.14681 -0.13655 0.13416 Eigenvalue 2 is 1.67D-06 Eigenvector: D36 D37 D38 D33 D34 1 -0.27166 -0.24578 -0.22764 -0.21398 -0.18809 D30 D35 D31 D58 D59 1 -0.17838 -0.16995 -0.15250 -0.15119 -0.15051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-3.30829856D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52251 0.01409 0.01590 0.00290 0.44459 Iteration 1 RMS(Cart)= 0.00011891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27677 0.00000 0.00000 0.00000 0.00000 3.27677 R2 3.24728 0.00000 0.00000 0.00000 0.00000 3.24728 R3 2.56101 0.00000 0.00000 0.00000 -0.00001 2.56100 R4 2.53955 0.00000 0.00000 0.00001 0.00001 2.53956 R5 2.65229 0.00000 0.00000 0.00001 0.00001 2.65229 R6 1.83986 0.00000 0.00000 0.00000 0.00000 1.83986 R7 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73406 0.00000 0.00000 0.00001 0.00001 2.73407 R10 2.49432 0.00000 0.00000 0.00000 0.00000 2.49432 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49578 0.00000 0.00000 0.00000 0.00000 2.49578 R13 2.46149 0.00000 0.00000 0.00000 0.00000 2.46150 R14 2.60703 0.00000 0.00000 0.00002 0.00002 2.60705 R15 2.19147 0.00000 0.00000 -0.00001 -0.00001 2.19145 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.93587 0.00000 0.00000 -0.00001 -0.00001 2.93586 R19 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R20 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R21 2.95553 0.00000 0.00000 0.00002 0.00002 2.95555 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90165 0.00000 0.00000 0.00001 0.00001 2.90166 R24 2.84665 0.00000 0.00000 0.00002 0.00002 2.84667 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06349 R27 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04041 0.00000 0.00000 -0.00001 -0.00001 2.04040 R31 2.78688 0.00000 0.00000 0.00000 0.00000 2.78687 R32 2.71308 0.00000 0.00000 0.00001 0.00001 2.71309 R33 2.64571 0.00000 0.00000 -0.00001 -0.00001 2.64570 R34 2.64490 0.00000 0.00000 0.00002 0.00002 2.64491 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04938 0.00000 0.00000 -0.00001 -0.00001 2.04938 R37 2.64468 0.00000 0.00000 -0.00001 -0.00001 2.64467 R38 2.04827 0.00000 0.00000 0.00001 0.00001 2.04827 R39 2.64361 0.00000 0.00000 0.00002 0.00002 2.64363 R40 2.61948 0.00000 0.00000 0.00001 0.00001 2.61948 R41 2.04844 0.00000 0.00000 0.00001 0.00001 2.04844 R42 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63582 0.00000 0.00000 0.00001 0.00001 2.63582 R45 2.61804 0.00000 0.00000 -0.00001 -0.00001 2.61804 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61738 0.00000 0.00000 0.00000 0.00000 2.61738 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 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86268 0.00000 0.00000 -0.00002 -0.00002 1.86266 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91279 A4 2.11098 0.00000 0.00000 0.00002 0.00002 2.11100 A5 2.25741 0.00000 0.00000 0.00000 0.00000 2.25741 A6 1.78776 0.00000 0.00000 0.00001 0.00001 1.78778 A7 1.78552 0.00000 0.00000 -0.00001 -0.00001 1.78552 A8 1.95816 0.00000 0.00000 0.00001 0.00001 1.95817 A9 2.00963 0.00000 0.00000 -0.00001 -0.00001 2.00963 A10 2.12253 0.00000 0.00000 0.00001 0.00001 2.12254 A11 2.15100 0.00000 0.00000 0.00000 0.00000 2.15099 A12 1.92903 0.00000 0.00000 0.00001 0.00001 1.92904 A13 2.14428 0.00000 0.00000 0.00000 0.00000 2.14428 A14 2.20986 0.00000 0.00000 -0.00002 -0.00002 2.20984 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A17 1.85874 0.00000 0.00000 0.00003 0.00003 1.85876 A18 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89766 0.00000 0.00000 -0.00001 -0.00001 1.89765 A21 1.91445 0.00000 0.00000 0.00000 0.00000 1.91446 A22 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A23 1.86882 0.00000 0.00000 -0.00001 -0.00001 1.86881 A24 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A25 1.90776 0.00000 0.00000 -0.00001 -0.00001 1.90774 A26 1.92731 0.00000 0.00000 0.00001 0.00002 1.92733 A27 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A28 1.92679 0.00000 0.00000 0.00001 0.00001 1.92680 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91504 0.00000 0.00000 0.00000 0.00000 1.91504 A31 1.90271 0.00000 0.00000 -0.00001 -0.00001 1.90271 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A33 1.92199 0.00000 0.00000 -0.00001 -0.00001 1.92198 A34 1.92620 0.00000 0.00000 -0.00001 -0.00001 1.92620 A35 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89609 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A39 1.98459 0.00000 0.00000 -0.00001 -0.00001 1.98458 A40 2.14496 0.00000 0.00000 0.00002 0.00002 2.14497 A41 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A42 1.92600 0.00000 0.00000 0.00001 0.00001 1.92602 A43 2.11042 0.00000 0.00000 -0.00001 -0.00001 2.11041 A44 2.24653 0.00000 0.00000 0.00000 0.00000 2.24653 A45 1.99293 0.00000 0.00000 -0.00002 -0.00002 1.99292 A46 2.08170 0.00000 0.00000 -0.00002 -0.00002 2.08168 A47 2.20850 0.00000 0.00000 0.00003 0.00003 2.20853 A48 2.11361 0.00000 0.00000 0.00001 0.00001 2.11362 A49 2.09042 0.00000 0.00000 0.00001 0.00001 2.09043 A50 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07913 A51 2.10646 0.00000 0.00000 0.00001 0.00001 2.10648 A52 2.09984 0.00000 0.00000 0.00001 0.00001 2.09985 A53 2.07672 0.00000 0.00000 -0.00002 -0.00002 2.07670 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A56 2.09497 0.00000 0.00000 -0.00001 -0.00001 2.09496 A57 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A60 2.08858 0.00000 0.00000 0.00000 0.00000 2.08858 A61 2.09480 0.00000 0.00000 0.00000 0.00000 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A64 2.08481 0.00000 0.00000 0.00001 0.00001 2.08482 A65 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 A66 2.09877 0.00000 0.00000 -0.00001 -0.00001 2.09876 A67 2.13993 0.00000 0.00000 0.00001 0.00001 2.13994 A68 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 A69 2.09314 0.00000 0.00000 0.00000 0.00000 2.09313 A70 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A71 2.10164 0.00000 0.00000 0.00001 0.00001 2.10164 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07589 0.00000 0.00000 0.00000 0.00000 2.07588 A74 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A75 2.06252 0.00000 0.00000 0.00000 0.00000 2.06251 A76 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 2.11877 0.00000 0.00000 0.00000 0.00000 2.11877 A80 2.08300 0.00000 0.00000 0.00000 0.00000 2.08299 A81 2.08412 0.00000 0.00000 0.00000 0.00000 2.08412 A82 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A83 2.14761 0.00000 0.00000 0.00000 0.00000 2.14760 A84 3.14093 0.00000 0.00000 -0.00002 -0.00002 3.14091 A85 3.14258 0.00000 0.00000 -0.00001 -0.00001 3.14257 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.12810 0.00000 0.00000 0.00001 0.00001 3.12812 D3 0.00819 0.00000 0.00000 -0.00001 -0.00001 0.00818 D4 -3.11231 0.00000 0.00000 -0.00001 -0.00001 -3.11232 D5 1.24830 0.00000 0.00000 0.00004 0.00004 1.24834 D6 -0.86634 0.00000 0.00000 0.00003 0.00003 -0.86631 D7 -2.96655 0.00000 0.00000 0.00002 0.00002 -2.96653 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08553 0.00000 0.00000 0.00001 0.00001 3.08553 D10 -0.00683 0.00000 0.00000 0.00002 0.00002 -0.00681 D11 3.14111 0.00000 0.00000 0.00002 0.00002 3.14113 D12 -3.08009 0.00000 0.00000 0.00001 0.00001 -3.08008 D13 0.06785 0.00000 0.00000 0.00002 0.00001 0.06787 D14 -1.59132 0.00000 0.00000 -0.00001 -0.00001 -1.59133 D15 2.55002 0.00000 0.00000 0.00001 0.00001 2.55003 D16 0.50561 0.00000 0.00000 0.00001 0.00001 0.50561 D17 1.47519 0.00000 0.00000 0.00000 0.00000 1.47519 D18 -0.66666 0.00000 0.00000 0.00002 0.00001 -0.66664 D19 -2.71107 0.00000 0.00000 0.00002 0.00001 -2.71106 D20 -0.00269 0.00000 0.00000 -0.00002 -0.00002 -0.00271 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00122 0.00000 0.00000 0.00003 0.00003 -0.00118 D23 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D24 0.00477 0.00000 0.00000 -0.00003 -0.00003 0.00474 D25 3.13972 0.00000 0.00000 -0.00004 -0.00004 3.13968 D26 -0.00819 0.00000 0.00000 -0.00002 -0.00002 -0.00821 D27 -3.13623 0.00000 0.00000 -0.00001 -0.00002 -3.13625 D28 0.01491 0.00000 0.00000 0.00001 0.00001 0.01492 D29 -3.13695 0.00000 0.00000 0.00005 0.00005 -3.13690 D30 0.94369 0.00000 0.00000 -0.00007 -0.00007 0.94362 D31 3.06665 0.00000 0.00000 -0.00006 -0.00006 3.06658 D32 -1.10039 0.00000 0.00000 -0.00005 -0.00005 -1.10044 D33 3.06949 0.00000 0.00000 -0.00009 -0.00009 3.06940 D34 -1.09074 0.00000 0.00000 -0.00008 -0.00008 -1.09082 D35 1.02540 0.00000 0.00000 -0.00007 -0.00007 1.02533 D36 -1.11839 0.00000 0.00000 -0.00011 -0.00011 -1.11849 D37 1.00457 0.00000 0.00000 -0.00010 -0.00010 1.00447 D38 3.12071 0.00000 0.00000 -0.00008 -0.00009 3.12063 D39 -1.03818 0.00000 0.00000 -0.00004 -0.00004 -1.03822 D40 1.09355 0.00000 0.00000 -0.00003 -0.00003 1.09352 D41 -3.12668 0.00000 0.00000 -0.00003 -0.00003 -3.12671 D42 3.13100 0.00000 0.00000 -0.00005 -0.00005 3.13096 D43 -1.02045 0.00000 0.00000 -0.00004 -0.00004 -1.02049 D44 1.04250 0.00000 0.00000 -0.00004 -0.00004 1.04246 D45 1.02666 0.00000 0.00000 -0.00004 -0.00004 1.02662 D46 -3.12479 0.00000 0.00000 -0.00004 -0.00004 -3.12483 D47 -1.06184 0.00000 0.00000 -0.00004 -0.00004 -1.06188 D48 -0.03073 0.00000 0.00000 -0.00001 -0.00001 -0.03074 D49 -3.13924 0.00000 0.00000 0.00001 0.00001 -3.13923 D50 2.04196 0.00000 0.00000 -0.00002 -0.00002 2.04194 D51 -1.06656 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13224 0.00000 0.00000 -0.00001 -0.00001 -2.13225 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00525 0.00000 0.00000 -0.00003 -0.00003 1.00522 D55 3.10225 0.00000 0.00000 -0.00003 -0.00003 3.10222 D56 -1.08952 0.00000 0.00000 -0.00003 -0.00003 -1.08956 D57 -1.13326 0.00000 0.00000 -0.00004 -0.00004 -1.13330 D58 0.96374 0.00000 0.00000 -0.00005 -0.00005 0.96369 D59 3.05515 0.00000 0.00000 -0.00005 -0.00005 3.05510 D60 3.08315 0.00000 0.00000 -0.00003 -0.00003 3.08312 D61 -1.10304 0.00000 0.00000 -0.00003 -0.00003 -1.10307 D62 0.98837 0.00000 0.00000 -0.00003 -0.00003 0.98834 D63 2.36832 0.00000 -0.00001 0.00006 0.00005 2.36837 D64 -0.78805 0.00000 -0.00001 0.00006 0.00005 -0.78800 D65 -1.76648 0.00000 -0.00001 0.00006 0.00005 -1.76642 D66 1.36034 0.00000 -0.00001 0.00006 0.00005 1.36039 D67 0.30832 0.00000 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0.00001 0.00729 D86 3.13905 0.00000 0.00000 -0.00001 -0.00001 3.13904 D87 -3.11541 0.00000 0.00000 0.00000 0.00000 -3.11541 D88 0.01636 0.00000 0.00000 -0.00002 -0.00002 0.01635 D89 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00693 0.00000 0.00000 0.00003 0.00003 0.00695 D92 -3.13084 0.00000 0.00000 0.00002 0.00002 -3.13083 D93 3.14086 0.00000 0.00000 -0.00002 -0.00002 3.14084 D94 0.00209 0.00000 0.00000 -0.00001 -0.00001 0.00208 D95 -0.00456 0.00000 0.00000 -0.00001 -0.00001 -0.00457 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D98 -3.13564 0.00000 0.00000 0.00002 0.00002 -3.13562 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13873 D100 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D101 -3.10887 0.00000 0.00000 0.00004 0.00004 -3.10882 D102 0.02626 0.00000 0.00000 0.00002 0.00002 0.02628 D103 0.00142 0.00000 0.00000 0.00003 0.00003 0.00145 D104 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D105 -0.02329 0.00000 0.00000 -0.00006 -0.00006 -0.02336 D106 3.10759 0.00000 0.00000 -0.00004 -0.00005 3.10755 D107 -3.13279 0.00000 0.00000 -0.00004 -0.00004 -3.13283 D108 -0.00190 0.00000 0.00000 -0.00003 -0.00003 -0.00193 D109 3.13969 0.00000 0.00000 -0.00002 -0.00002 3.13967 D110 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D111 0.00461 0.00000 0.00000 0.00001 0.00001 0.00462 D112 -3.13509 0.00000 0.00000 0.00003 0.00004 -3.13506 D113 -3.14071 0.00000 0.00000 -0.00002 -0.00002 -3.14072 D114 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00000 -0.00005 -0.00005 -0.00106 D116 3.13971 0.00000 0.00000 -0.00002 -0.00002 3.13969 D117 0.00056 0.00000 0.00000 0.00005 0.00005 0.00061 D118 3.14121 0.00000 0.00000 0.00005 0.00005 3.14126 D119 -3.14014 0.00000 0.00000 0.00002 0.00002 -3.14012 D120 0.00050 0.00000 0.00000 0.00002 0.00002 0.00052 D121 3.13199 0.00000 0.00000 0.00001 0.00001 3.13199 D122 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00090 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000504 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-3.904216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992201 7.926105 6.673683 2 9 0 -2.014861 10.809368 2.836291 3 9 0 2.403632 9.481213 -0.007213 4 8 0 1.073243 8.394693 4.462047 5 7 0 1.118744 11.163742 5.087834 6 7 0 2.143206 10.900545 5.930218 7 7 0 2.714025 12.533034 4.472712 8 7 0 -0.509931 7.358245 6.485065 9 7 0 3.787590 4.284938 11.983340 10 6 0 3.070958 11.746178 5.522276 11 6 0 1.479746 12.132186 4.227446 12 6 0 -0.105632 10.394845 5.142187 13 6 0 -0.065362 9.168626 4.189080 14 6 0 -1.364373 8.316392 4.369066 15 6 0 -1.369760 7.100486 3.431367 16 6 0 -1.497375 7.857294 5.797616 17 6 0 -2.208439 7.236501 8.038604 18 6 0 -0.889830 7.008629 7.764409 19 6 0 2.997369 4.747846 11.271936 20 6 0 0.110824 6.432120 8.681588 21 6 0 -0.107451 6.402890 10.064203 22 6 0 0.833314 5.848536 10.917163 23 6 0 2.017985 5.320138 10.391860 24 6 0 2.251916 5.352376 9.012988 25 6 0 1.301856 5.905520 8.168661 26 6 0 0.057799 9.654003 2.747348 27 6 0 1.183245 9.330968 1.991500 28 6 0 1.306190 9.807514 0.696457 29 6 0 0.343152 10.607211 0.103642 30 6 0 -0.785306 10.935877 0.846444 31 6 0 -0.906442 10.458309 2.140019 32 1 0 4.037466 11.801754 6.002616 33 1 0 0.820592 12.508925 3.458620 34 1 0 0.916212 7.957400 5.317641 35 1 0 -2.220526 8.952080 4.132513 36 1 0 -2.756685 7.022895 8.943935 37 1 0 -1.010506 6.831337 10.484952 38 1 0 0.659068 5.831280 11.986826 39 1 0 3.171145 4.943802 8.609107 40 1 0 1.477131 5.927222 7.099581 41 1 0 1.958976 8.713413 2.423699 42 1 0 0.474513 10.962784 -0.911028 43 1 0 -1.570678 11.558176 0.434453 44 1 0 -0.944876 11.045813 4.894907 45 1 0 -0.215016 10.059248 6.173872 46 1 0 -0.487844 6.482584 3.612405 47 1 0 -2.263973 6.495584 3.598406 48 1 0 -1.362192 7.422383 2.387617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898365 0.000000 3 F 8.727414 5.419648 0.000000 4 O 4.651746 4.243834 4.787979 0.000000 5 N 5.467822 3.874855 5.517367 2.839245 0.000000 6 N 5.981007 5.183650 6.110271 3.095099 1.352186 7 N 7.656964 5.292567 5.429519 4.451758 2.190493 8 N 2.553372 5.242958 7.426002 2.770066 4.368826 9 N 9.349659 12.645360 13.141156 8.990418 10.098945 10 C 7.258140 5.827322 6.012540 4.043192 2.083053 11 C 6.608593 3.987159 5.080704 3.766847 1.344796 12 C 4.095417 3.022274 5.800642 2.419286 1.446808 13 C 4.035282 2.884894 4.878782 1.403533 2.488042 14 C 2.848405 2.997910 5.891221 2.440645 3.845763 15 C 3.718411 3.811309 5.632955 2.950515 5.044461 16 C 1.733993 4.213310 7.179903 2.946289 4.275566 17 C 1.718384 6.314025 9.541755 4.990251 5.932993 18 C 2.539963 6.324370 8.795377 4.084166 5.335108 19 C 8.192692 11.533629 12.246489 7.960926 9.106924 20 C 3.986532 7.605678 9.489425 4.752101 6.026542 21 C 4.705060 8.677440 10.826588 6.061803 6.995249 22 C 6.079307 9.900628 11.619132 6.943270 7.893919 23 C 6.761499 10.172616 11.207319 6.745970 7.942861 24 C 6.292630 9.280934 9.921408 5.599645 7.103723 25 C 4.975606 7.967592 8.991352 4.470709 6.097043 26 C 5.263482 2.374594 3.622208 2.357368 2.980401 27 C 6.428906 3.623151 2.346651 2.644298 3.598681 28 C 7.598888 4.075780 1.343876 4.028647 4.599857 29 C 7.840813 3.615033 2.350688 4.942060 5.074784 30 C 6.919959 2.342499 3.607506 4.794205 4.654752 31 C 5.596120 1.355223 4.064715 3.683677 3.645357 32 H 8.055260 6.902254 6.646230 4.771587 3.124552 33 H 6.773201 3.363863 4.866729 4.242358 2.133717 34 H 4.137091 4.783514 5.734848 0.973614 3.220941 35 H 2.847043 2.274205 6.228976 3.356812 4.117621 36 H 2.454648 7.224334 10.620510 6.052891 6.858212 37 H 4.432990 8.679601 11.347409 6.562124 7.241016 38 H 6.778609 10.754699 12.657902 7.960208 8.731697 39 H 7.115254 9.727535 9.768221 5.788605 7.436355 40 H 4.914454 7.362404 7.999736 3.634298 5.621095 41 H 6.572396 4.511612 2.587773 2.245211 3.715874 42 H 8.875098 4.501435 2.594886 5.985274 6.036701 43 H 7.358034 2.554768 4.505994 5.763633 5.389112 44 H 4.133783 2.332096 6.139321 3.359853 2.075971 45 H 3.537353 3.865432 6.737748 2.713061 2.044090 46 H 4.210342 4.653514 5.518518 2.610564 5.164422 47 H 3.469011 4.387665 6.610673 3.935670 5.954231 48 H 4.613137 3.478355 4.914816 3.343649 5.238700 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460368 6.420429 0.000000 9 N 9.116498 11.206836 7.625283 0.000000 10 C 1.319937 1.359459 5.744883 9.895909 0.000000 11 C 2.203760 1.320712 5.643241 11.272061 2.087473 12 C 2.435980 3.601460 3.344805 9.964412 3.472936 13 C 3.302859 4.373178 2.957477 9.972269 4.272901 14 C 4.627975 5.867209 2.474988 10.038551 5.724114 15 C 5.746794 6.875630 3.182895 10.376022 6.758279 16 C 4.746872 6.430693 1.302567 8.885706 6.005738 17 C 6.066904 8.062227 2.305045 7.760479 7.385196 18 C 5.264082 7.371709 1.379592 6.862662 6.569578 19 C 8.192633 10.340159 6.483014 1.159668 9.057630 20 C 5.627382 7.855727 2.463282 5.388002 6.854404 21 C 6.510313 8.763798 3.726247 4.831165 7.699487 22 C 7.218602 9.473676 4.871039 3.508464 8.300243 23 C 7.145829 9.356638 5.080088 2.595371 8.131150 24 C 6.348028 8.508202 4.247553 3.510087 7.330525 25 C 5.537939 7.718693 2.868359 4.832901 6.651794 26 C 4.004180 4.280332 4.423048 11.315554 4.599625 27 C 4.347252 4.330465 5.191397 11.492689 4.675797 28 C 5.411799 4.865240 6.542568 12.808197 5.491935 29 C 6.105344 5.330910 7.211524 13.891094 6.172500 30 C 5.867043 5.286403 6.683511 13.754156 6.114799 31 C 4.884827 4.780557 5.352293 12.531377 5.377543 32 H 2.098962 2.151017 6.376233 9.609059 1.080720 33 H 3.231872 2.148035 6.120389 12.210974 3.147158 34 H 3.246978 4.988233 1.937976 8.134085 4.363444 35 H 5.105920 6.106452 3.316767 10.932299 6.143144 36 H 6.937405 8.960030 3.347597 7.717638 8.244912 37 H 6.873860 9.084521 4.065378 5.634806 8.089633 38 H 8.036330 10.276102 5.828169 3.489819 9.088104 39 H 6.611799 8.655355 4.887885 3.492786 7.470669 40 H 5.152184 7.215754 2.524653 5.646806 6.236058 41 H 4.136806 4.399779 4.942335 10.693080 4.476086 42 H 7.042092 6.038688 8.286375 14.894121 6.981592 43 H 6.665497 5.967962 7.441405 14.662463 6.889562 44 H 3.260250 3.972108 4.039299 10.878950 4.124442 45 H 2.515624 4.194383 2.734818 9.116657 3.750725 46 H 5.640307 6.899278 3.003239 9.653059 6.634613 47 H 6.653138 7.873733 3.486207 10.574284 7.728615 48 H 6.077454 6.861627 4.185635 11.333213 6.940757 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553592 0.000000 14 C 4.761234 2.549924 1.564010 0.000000 15 C 5.837074 3.921445 2.559842 1.535493 0.000000 16 C 5.440900 2.967440 2.521437 1.506392 2.487606 17 C 7.217712 4.773486 4.810896 3.917157 4.684924 18 C 6.661519 4.354017 4.257735 3.669303 4.360507 19 C 10.317776 8.893314 8.893283 8.911169 9.277999 20 C 7.362342 5.317650 5.263282 4.931991 5.495786 21 C 8.331372 6.337345 6.493700 6.138071 6.787826 22 C 9.200785 7.409513 7.556304 7.334693 7.903041 23 C 9.202919 7.604043 7.591159 7.529405 7.943232 24 C 8.334476 6.779943 6.572947 6.590064 6.879456 25 C 7.371310 5.594159 5.324868 5.230488 5.568432 26 C 3.217766 2.512133 1.526221 2.538059 3.004373 27 C 3.596414 3.566492 2.532732 3.629399 3.683219 28 C 4.231088 4.701352 3.806277 4.779478 4.687051 29 C 4.541272 5.062948 4.350541 5.133939 5.128834 30 C 4.241791 4.382703 3.848988 4.427853 4.661935 31 C 3.585123 3.107786 2.563073 3.125085 3.627288 32 H 3.130871 4.459259 5.201488 6.632955 7.612578 33 H 1.080513 2.856855 3.532149 4.814593 5.835203 34 H 4.351429 2.648789 1.924632 2.495944 3.085126 35 H 4.879969 2.752052 2.166754 1.092270 2.154950 36 H 8.142326 5.731616 5.869926 4.953897 5.684891 37 H 8.570691 6.485563 6.781904 6.303544 7.067854 38 H 10.029103 8.261959 8.512786 8.264403 8.883857 39 H 8.586773 7.243664 6.918148 7.065638 7.216655 40 H 6.837452 5.127980 4.621364 4.608470 4.789273 41 H 3.895019 3.805259 2.724286 3.871270 3.833721 42 H 5.364877 6.107416 5.433375 6.185813 6.097137 43 H 4.901160 5.065813 4.698207 5.102245 5.375208 44 H 2.739435 1.090522 2.189878 2.811089 4.229431 45 H 3.310267 1.090396 2.180597 2.759690 4.196313 46 H 6.013958 4.218069 2.779544 2.168799 1.091949 47 H 6.795763 4.716559 3.511116 2.172220 1.092439 48 H 5.800330 4.242892 2.824252 2.173798 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226570 1.365957 0.000000 19 C 7.735604 6.614248 5.702999 0.000000 20 C 3.596487 2.537605 1.474750 4.228336 0.000000 21 C 4.717090 3.035145 2.503615 3.719906 1.400044 22 C 5.973021 4.411894 3.775566 2.453674 2.420818 23 C 6.316803 5.203165 4.267305 1.435703 2.792633 24 C 5.538088 4.939040 3.764663 2.454385 2.420733 25 C 4.155355 3.756408 2.486716 3.720925 1.399628 26 C 3.866635 6.243200 5.750383 10.265479 6.752670 27 C 4.883028 7.242774 6.558762 10.508213 7.369578 28 C 6.138824 8.536384 7.912787 11.844876 8.751257 29 C 6.585660 8.990880 8.553208 12.888282 9.542877 30 C 5.873570 8.212055 7.955654 12.700049 9.081649 31 C 4.526864 6.846060 6.598054 11.456048 7.748364 32 H 6.799651 7.999882 7.096210 8.865954 7.171358 33 H 5.699258 7.612472 7.191565 11.225890 8.044297 34 H 2.462885 4.205565 3.185691 7.077152 3.780379 35 H 2.119923 4.266252 4.328789 9.791495 5.699076 36 H 3.490187 1.079734 2.208311 6.610944 2.939465 37 H 4.822939 2.753874 2.728983 4.585121 2.160758 38 H 6.860124 5.077962 4.649091 2.674425 3.403848 39 H 6.179644 5.875531 4.633416 2.675678 3.403808 40 H 3.777298 4.022363 2.685878 4.594627 2.150456 41 H 4.905367 7.146732 6.288494 9.751681 6.912390 42 H 7.651034 10.058793 9.631198 13.907367 10.614964 43 H 6.516550 8.769648 8.653911 13.590390 9.854904 44 H 3.359582 5.098066 4.953375 9.791434 6.061321 45 H 2.575774 3.926686 3.505917 8.032475 4.421636 46 H 2.772026 4.808334 4.204456 8.592115 5.104661 47 H 2.697860 4.501932 4.416680 9.466750 5.610920 48 H 3.440279 5.717022 5.413336 10.251344 6.539455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407736 1.399498 0.000000 24 C 2.788413 2.425797 1.398947 0.000000 25 C 2.413835 2.788735 2.407930 1.386171 0.000000 26 C 8.008333 9.045932 9.003515 7.910524 6.707417 27 C 8.683781 9.587348 9.346100 8.140794 7.064353 28 C 10.067000 10.970868 10.707196 9.481948 8.429675 29 C 10.820911 11.824444 11.687841 10.518227 9.384537 30 C 10.294393 11.398261 11.424095 10.348557 9.125547 31 C 8.937421 10.065536 10.151155 9.125978 7.870768 32 H 7.926194 8.358239 8.084251 7.337915 6.851342 33 H 9.043154 9.999540 10.058938 9.171471 8.125335 34 H 5.098454 5.984048 5.823810 4.714429 3.533731 35 H 6.793261 8.061600 8.386621 7.535226 6.162726 36 H 2.942422 4.261554 5.271940 5.280293 4.280343 37 H 1.084483 2.133629 3.385874 3.872647 3.401376 38 H 2.147270 1.083899 2.156812 3.407379 3.872605 39 H 3.872394 3.407509 2.156296 1.083990 2.147821 40 H 3.395017 3.872289 3.391191 2.142864 1.083570 41 H 8.245358 9.034023 8.660796 7.402777 6.428115 42 H 11.899033 12.891484 12.727020 11.537847 10.425986 43 H 11.020439 12.176468 12.285829 11.256795 10.001098 44 H 6.998545 8.151148 8.472213 7.719669 6.495221 45 H 5.339962 6.428678 6.725837 6.025029 4.851138 46 H 6.463493 7.450300 7.320620 6.160353 4.929047 47 H 6.816575 7.973459 8.115901 7.142679 5.826709 48 H 7.844980 8.947089 8.939404 7.825743 6.543585 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405868 1.385406 0.000000 29 C 2.824749 2.428695 1.385058 0.000000 30 C 2.442839 2.786051 2.381188 1.390393 0.000000 31 C 1.394817 2.379022 2.720872 2.393843 1.384226 32 H 5.572016 5.508214 6.292233 7.062067 7.113016 33 H 3.039464 3.519001 3.893966 3.885915 3.446281 34 H 3.197146 3.608491 4.993029 5.876706 5.635431 35 H 2.757198 4.038954 4.997597 5.054078 4.097994 36 H 7.296694 8.317848 9.606349 10.030308 9.206906 37 H 8.305374 9.121371 10.489964 11.129294 10.478492 38 H 10.017120 10.603259 11.987561 12.810908 12.339013 39 H 8.138743 8.184845 9.473320 10.602579 10.574375 40 H 5.902994 6.145270 7.489051 8.493018 8.325081 41 H 2.145678 1.081632 2.146288 3.402943 3.867579 42 H 3.907719 3.404379 2.147171 1.083164 2.162539 43 H 3.409882 3.868972 3.377845 2.162526 1.083422 44 H 2.748546 3.987401 4.922161 4.980724 4.053098 45 H 3.461173 4.469649 5.690300 6.120417 5.429107 46 H 3.332258 3.678744 4.772470 5.478550 5.250794 47 H 4.011300 4.743928 5.668884 5.992992 5.429176 48 H 2.669439 3.206065 3.958425 4.274092 3.879774 31 32 33 34 35 31 C 0.000000 32 H 6.416130 0.000000 33 H 2.987705 4.161765 0.000000 34 H 4.435526 4.999047 4.917467 0.000000 35 H 2.822335 7.126036 4.727967 3.497576 0.000000 36 H 7.843388 8.811886 8.542957 5.245330 5.211430 37 H 9.099651 8.383221 9.217226 5.628620 6.805526 38 H 10.991807 9.103345 10.832697 7.004608 8.928700 39 H 9.427916 7.387545 9.449006 5.000025 8.073184 40 H 7.128073 6.501444 7.550261 2.758906 5.623693 41 H 3.366861 5.163973 4.095472 3.167619 4.521642 42 H 3.386801 7.822850 4.648026 6.929917 6.061639 43 H 2.135386 7.906646 3.970854 6.557113 4.570524 44 H 2.817099 5.159671 2.705641 3.630516 2.567536 45 H 4.112090 4.598833 3.800789 2.535857 3.068393 46 H 4.260226 7.381403 6.168665 2.655990 3.061226 47 H 4.435422 8.581596 6.759759 3.899519 2.514265 48 H 3.079912 7.836033 5.637774 3.749988 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336786 0.000000 38 H 4.727209 2.458295 0.000000 39 H 6.290780 4.956590 4.301992 0.000000 40 H 4.746298 4.297266 4.956167 2.472947 0.000000 41 H 8.222457 8.794534 10.072232 7.344290 5.464330 42 H 11.094307 12.212391 13.882400 11.581578 9.514830 43 H 9.715280 11.120671 13.085352 11.535155 9.242333 44 H 5.988418 7.001051 8.947586 8.244480 6.076733 45 H 4.832470 5.444045 7.240868 6.600322 4.560037 46 H 5.819346 6.901210 8.477649 6.381464 4.041034 47 H 5.394024 7.007740 8.907921 7.553520 5.155300 48 H 6.714872 8.126491 9.937903 8.087116 5.700866 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950580 2.519447 0.000000 44 H 4.469823 5.977495 4.533188 0.000000 45 H 4.538867 7.175488 6.084861 1.772500 0.000000 46 H 3.518032 6.438925 6.085519 4.762011 4.407728 47 H 4.912433 6.913044 6.010083 4.911773 4.850870 48 H 3.563456 5.175807 4.578548 4.426048 4.754450 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774207 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321846 0.0729822 0.0655229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5405387641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4980852567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15663.chk" B after Tr= 0.000173 -0.000036 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3090 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2929 902. Error on total polarization charges = 0.00884 SCF Done: E(RwB97XD) = -1794.99356223 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 0.000000375 0.000002499 -0.000000914 2 9 0.000000028 0.000002341 0.000002787 3 9 -0.000003027 0.000000331 0.000000753 4 8 -0.000006129 -0.000000996 0.000003638 5 7 0.000005277 0.000002711 0.000001776 6 7 0.000001482 -0.000003918 0.000005837 7 7 -0.000002810 -0.000000763 0.000005688 8 7 -0.000001086 0.000001491 0.000000865 9 7 0.000010502 -0.000009633 0.000007249 10 6 -0.000000001 -0.000004199 -0.000005181 11 6 0.000001794 0.000002041 -0.000005230 12 6 0.000000573 0.000001224 0.000001215 13 6 -0.000000645 -0.000003772 -0.000001163 14 6 0.000000255 0.000000654 0.000000343 15 6 0.000001046 0.000003002 0.000002095 16 6 0.000005869 -0.000000651 0.000001691 17 6 -0.000002976 -0.000000168 0.000003080 18 6 0.000005152 0.000003998 -0.000011644 19 6 -0.000012466 0.000006349 -0.000011931 20 6 0.000006268 -0.000004411 -0.000001097 21 6 0.000000923 -0.000003026 0.000005379 22 6 -0.000001407 0.000000985 0.000000484 23 6 0.000003547 -0.000003203 -0.000009454 24 6 -0.000002986 -0.000002900 0.000002137 25 6 -0.000001213 -0.000000394 0.000002868 26 6 -0.000003131 0.000000660 -0.000002125 27 6 -0.000000858 0.000001311 0.000002057 28 6 0.000002004 0.000004002 -0.000004456 29 6 -0.000000455 -0.000002843 0.000000897 30 6 0.000001015 0.000001890 0.000000622 31 6 0.000003042 -0.000002876 0.000000877 32 1 0.000000657 -0.000002614 -0.000000312 33 1 0.000000327 -0.000001021 -0.000000621 34 1 0.000001893 -0.000000666 -0.000000413 35 1 0.000001067 0.000002412 0.000000072 36 1 -0.000000614 0.000000194 0.000003048 37 1 -0.000001967 0.000001367 -0.000000664 38 1 -0.000000297 -0.000001715 -0.000002703 39 1 -0.000003554 -0.000000707 0.000000050 40 1 -0.000001679 0.000000228 -0.000001256 41 1 -0.000001369 0.000000282 -0.000001547 42 1 -0.000001103 0.000000820 0.000000719 43 1 -0.000000240 0.000003185 0.000001111 44 1 -0.000000756 0.000001628 0.000000927 45 1 0.000003769 0.000001277 0.000001667 46 1 -0.000002884 0.000001262 -0.000000455 47 1 -0.000002040 0.000000608 0.000000057 48 1 -0.000001172 0.000001722 0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012466 RMS 0.000003358 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 0.000015520 RMS 0.000002104 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 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 161 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 2.27D-09 DEPred=-3.90D-11 R=-5.81D+01 Trust test=-5.81D+01 RLast= 4.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00003 0.00068 0.00181 0.00364 Eigenvalues --- 0.00399 0.00467 0.00591 0.00739 0.01027 Eigenvalues --- 0.01223 0.01383 0.01388 0.01513 0.01566 Eigenvalues --- 0.01683 0.01770 0.01900 0.01915 0.02011 Eigenvalues --- 0.02065 0.02114 0.02123 0.02197 0.02274 Eigenvalues --- 0.02316 0.02322 0.02507 0.02522 0.02650 Eigenvalues --- 0.02797 0.03097 0.03210 0.03706 0.03841 Eigenvalues --- 0.04248 0.04444 0.04706 0.04899 0.05053 Eigenvalues --- 0.05336 0.05376 0.06088 0.06114 0.06698 Eigenvalues --- 0.07289 0.07559 0.07747 0.08082 0.09525 Eigenvalues --- 0.10415 0.11127 0.12384 0.12700 0.13045 Eigenvalues --- 0.13526 0.13927 0.14287 0.14615 0.14768 Eigenvalues --- 0.14863 0.15169 0.15492 0.15754 0.15870 Eigenvalues --- 0.16320 0.16448 0.17085 0.17960 0.18486 Eigenvalues --- 0.18919 0.19335 0.19726 0.20224 0.20537 Eigenvalues --- 0.20880 0.21556 0.21912 0.22281 0.22984 Eigenvalues --- 0.23163 0.23673 0.24026 0.24728 0.24994 Eigenvalues --- 0.25729 0.26997 0.27862 0.28636 0.29006 Eigenvalues --- 0.29193 0.30176 0.30478 0.30974 0.32336 Eigenvalues --- 0.32648 0.32938 0.33464 0.34122 0.34157 Eigenvalues --- 0.34566 0.34872 0.35245 0.35355 0.35498 Eigenvalues --- 0.35569 0.35611 0.35765 0.35867 0.36209 Eigenvalues --- 0.36454 0.36574 0.37515 0.38112 0.38848 Eigenvalues --- 0.39290 0.39879 0.40924 0.41981 0.42636 Eigenvalues --- 0.44057 0.44502 0.44788 0.45241 0.46659 Eigenvalues --- 0.46977 0.47022 0.48053 0.48500 0.49383 Eigenvalues --- 0.50030 0.51299 0.52251 0.53826 0.57694 Eigenvalues --- 0.59200 0.63936 1.26168 Eigenvalue 1 is 5.78D-07 Eigenvector: D43 D40 D61 D46 D60 1 0.22022 0.21097 0.21013 0.19948 0.19094 D62 D19 D42 D39 D75 1 0.18396 0.17258 0.16646 0.15722 -0.14945 Eigenvalue 2 is 2.51D-05 Eigenvector: D73 D64 D63 D68 D67 1 0.26524 -0.25286 -0.24689 -0.24659 -0.24063 D74 D66 D65 D48 D75 1 0.22738 -0.21862 -0.21265 0.17658 0.16811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-1.84174043D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00592 0.92168 0.03063 0.03414 0.00764 Iteration 1 RMS(Cart)= 0.00024284 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 3.27677 0.00000 0.00000 -0.00001 -0.00002 3.27676 R2 3.24728 0.00000 0.00000 0.00002 0.00002 3.24730 R3 2.56100 0.00000 0.00000 0.00000 0.00001 2.56101 R4 2.53956 0.00000 -0.00001 -0.00002 -0.00003 2.53953 R5 2.65229 0.00000 -0.00001 -0.00002 -0.00003 2.65227 R6 1.83986 0.00000 0.00000 0.00001 0.00000 1.83987 R7 2.55526 0.00000 0.00000 -0.00004 -0.00004 2.55522 R8 2.54130 0.00000 0.00000 0.00000 0.00000 2.54130 R9 2.73407 0.00000 0.00000 0.00004 0.00003 2.73410 R10 2.49432 0.00000 0.00000 -0.00003 -0.00003 2.49429 R11 2.56901 0.00000 0.00000 0.00004 0.00003 2.56904 R12 2.49578 0.00000 0.00000 0.00001 0.00001 2.49579 R13 2.46150 0.00000 0.00000 -0.00002 -0.00002 2.46147 R14 2.60705 0.00000 -0.00002 -0.00002 -0.00004 2.60702 R15 2.19145 0.00002 0.00001 -0.00001 0.00000 2.19145 R16 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04225 R17 2.04187 0.00000 0.00000 -0.00002 -0.00002 2.04185 R18 2.93586 0.00000 0.00001 0.00003 0.00005 2.93591 R19 2.06079 0.00000 0.00000 -0.00003 -0.00002 2.06076 R20 2.06055 0.00000 0.00000 0.00001 0.00001 2.06056 R21 2.95555 -0.00001 -0.00002 -0.00002 -0.00004 2.95551 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90166 0.00000 -0.00001 0.00002 0.00001 2.90168 R24 2.84667 -0.00001 -0.00001 0.00001 -0.00001 2.84666 R25 2.06409 0.00000 0.00000 0.00000 -0.00001 2.06409 R26 2.06349 0.00000 0.00000 0.00001 0.00001 2.06349 R27 2.06441 0.00000 0.00000 -0.00001 0.00000 2.06441 R28 2.06412 0.00000 0.00000 0.00001 0.00000 2.06413 R29 2.58129 0.00000 0.00001 -0.00001 0.00000 2.58128 R30 2.04040 0.00000 0.00001 -0.00001 0.00000 2.04040 R31 2.78687 0.00000 0.00000 0.00001 0.00002 2.78689 R32 2.71309 0.00000 -0.00001 0.00001 0.00001 2.71309 R33 2.64570 0.00000 0.00001 0.00001 0.00002 2.64572 R34 2.64491 -0.00001 -0.00002 0.00000 -0.00001 2.64490 R35 2.61841 0.00000 -0.00001 0.00003 0.00002 2.61842 R36 2.04938 0.00000 0.00001 0.00001 0.00001 2.04939 R37 2.64467 0.00000 0.00001 0.00002 0.00003 2.64470 R38 2.04827 0.00000 -0.00001 0.00000 0.00000 2.04827 R39 2.64363 -0.00001 -0.00002 -0.00001 -0.00003 2.64359 R40 2.61948 0.00000 -0.00001 0.00002 0.00002 2.61950 R41 2.04844 0.00000 -0.00001 -0.00001 -0.00001 2.04843 R42 2.04765 0.00000 0.00000 0.00001 0.00001 2.04766 R43 2.63363 0.00000 0.00000 0.00003 0.00002 2.63366 R44 2.63582 0.00000 -0.00001 -0.00005 -0.00006 2.63577 R45 2.61804 0.00000 0.00001 0.00002 0.00002 2.61806 R46 2.04399 0.00000 0.00000 0.00002 0.00001 2.04400 R47 2.61738 0.00000 0.00000 0.00002 0.00002 2.61740 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 2.61581 0.00000 0.00000 -0.00001 -0.00001 2.61579 R51 2.04737 0.00000 0.00000 -0.00001 -0.00001 2.04736 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56298 A2 1.86266 0.00000 0.00002 -0.00001 0.00001 1.86267 A3 1.91279 0.00001 0.00001 0.00004 0.00005 1.91284 A4 2.11100 0.00000 -0.00002 -0.00004 -0.00005 2.11095 A5 2.25741 0.00000 0.00000 -0.00001 -0.00001 2.25741 A6 1.78778 -0.00001 -0.00001 0.00001 -0.00001 1.78777 A7 1.78552 0.00000 0.00001 0.00001 0.00002 1.78554 A8 1.95817 0.00000 -0.00001 0.00001 0.00000 1.95817 A9 2.00963 0.00000 0.00001 -0.00002 -0.00001 2.00961 A10 2.12254 0.00000 -0.00001 0.00005 0.00004 2.12258 A11 2.15099 0.00000 0.00000 -0.00003 -0.00002 2.15097 A12 1.92904 0.00000 -0.00001 -0.00004 -0.00005 1.92899 A13 2.14428 0.00000 0.00000 0.00002 0.00002 2.14430 A14 2.20984 0.00000 0.00002 0.00002 0.00003 2.20988 A15 1.95463 0.00000 0.00000 -0.00005 -0.00005 1.95458 A16 1.90235 0.00000 0.00001 0.00011 0.00011 1.90246 A17 1.85876 0.00000 -0.00003 -0.00006 -0.00009 1.85868 A18 1.93049 0.00000 0.00001 -0.00001 0.00000 1.93049 A19 1.91785 0.00000 0.00000 0.00002 0.00002 1.91787 A20 1.89765 0.00000 0.00001 -0.00001 0.00000 1.89764 A21 1.91446 0.00000 0.00000 0.00004 0.00003 1.91449 A22 1.92937 0.00000 0.00000 -0.00003 -0.00003 1.92934 A23 1.86881 0.00000 0.00001 0.00000 0.00001 1.86882 A24 1.91554 0.00000 -0.00001 -0.00002 -0.00002 1.91551 A25 1.90774 0.00000 0.00001 -0.00003 -0.00001 1.90773 A26 1.92733 0.00000 -0.00001 0.00004 0.00002 1.92735 A27 1.94349 0.00000 0.00000 -0.00005 -0.00005 1.94345 A28 1.92680 0.00000 -0.00001 0.00002 0.00001 1.92681 A29 1.88491 0.00000 -0.00001 -0.00003 -0.00004 1.88487 A30 1.91504 0.00000 0.00000 -0.00001 -0.00001 1.91503 A31 1.90271 0.00000 0.00001 0.00001 0.00002 1.90272 A32 1.88972 0.00000 0.00001 0.00006 0.00007 1.88979 A33 1.92198 0.00000 0.00001 -0.00004 -0.00003 1.92195 A34 1.92620 0.00000 0.00001 0.00001 0.00002 1.92622 A35 1.92854 0.00000 -0.00001 0.00001 0.00000 1.92854 A36 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A37 1.89610 0.00000 0.00000 0.00000 0.00000 1.89610 A38 1.89121 0.00000 0.00000 0.00001 0.00001 1.89122 A39 1.98458 0.00000 0.00001 -0.00001 0.00000 1.98458 A40 2.14497 0.00000 -0.00002 -0.00003 -0.00005 2.14493 A41 2.15355 0.00000 0.00001 0.00004 0.00004 2.15359 A42 1.92602 0.00000 -0.00001 -0.00001 -0.00002 1.92599 A43 2.11041 0.00000 0.00001 0.00004 0.00005 2.11047 A44 2.24653 0.00000 0.00000 -0.00003 -0.00003 2.24650 A45 1.99292 0.00000 0.00002 0.00000 0.00002 1.99294 A46 2.08168 0.00000 0.00002 0.00001 0.00003 2.08171 A47 2.20853 -0.00001 -0.00003 -0.00001 -0.00004 2.20849 A48 2.11362 0.00000 -0.00001 0.00002 0.00002 2.11364 A49 2.09043 0.00000 -0.00001 -0.00003 -0.00003 2.09040 A50 2.07913 0.00000 0.00001 0.00000 0.00002 2.07915 A51 2.10648 0.00000 -0.00001 -0.00001 -0.00003 2.10645 A52 2.09985 0.00000 -0.00001 -0.00003 -0.00004 2.09982 A53 2.07670 0.00000 0.00002 0.00004 0.00006 2.07676 A54 2.08832 0.00000 0.00000 0.00000 0.00000 2.08832 A55 2.09986 0.00000 0.00000 0.00002 0.00001 2.09987 A56 2.09496 0.00000 0.00001 -0.00002 -0.00002 2.09495 A57 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A58 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A59 2.09765 0.00000 0.00001 0.00000 0.00001 2.09766 A60 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08857 A61 2.09481 0.00000 0.00000 0.00001 0.00001 2.09481 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10616 0.00000 0.00000 0.00001 0.00001 2.10616 A64 2.08482 0.00000 -0.00001 -0.00002 -0.00003 2.08479 A65 2.09219 0.00000 0.00001 0.00001 0.00003 2.09222 A66 2.09876 0.00001 0.00001 0.00000 0.00002 2.09878 A67 2.13994 0.00000 -0.00001 -0.00002 -0.00003 2.13991 A68 2.04403 0.00000 0.00000 0.00001 0.00001 2.04404 A69 2.09313 0.00000 0.00000 -0.00001 0.00000 2.09313 A70 2.08839 0.00000 0.00000 0.00001 0.00002 2.08841 A71 2.10164 0.00000 -0.00001 -0.00001 -0.00001 2.10163 A72 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 A73 2.07588 0.00000 0.00000 0.00003 0.00003 2.07591 A74 2.13766 0.00000 0.00000 -0.00003 -0.00003 2.13763 A75 2.06251 0.00000 0.00000 0.00001 0.00001 2.06253 A76 2.10152 0.00000 0.00000 -0.00002 -0.00001 2.10150 A77 2.11915 0.00000 0.00000 0.00000 0.00000 2.11915 A78 2.08142 0.00000 0.00000 0.00001 0.00001 2.08143 A79 2.11877 0.00000 0.00000 -0.00001 -0.00001 2.11876 A80 2.08299 0.00000 0.00000 0.00000 0.00000 2.08300 A81 2.08412 0.00000 0.00000 -0.00002 -0.00003 2.08410 A82 2.05141 0.00000 0.00000 0.00002 0.00002 2.05143 A83 2.14760 0.00000 0.00000 0.00000 0.00000 2.14761 A84 3.14091 0.00000 0.00002 -0.00003 -0.00001 3.14090 A85 3.14257 0.00000 0.00001 -0.00002 -0.00001 3.14256 D1 0.00000 0.00000 -0.00001 0.00007 0.00005 0.00006 D2 3.12812 0.00000 -0.00001 0.00006 0.00004 3.12816 D3 0.00818 0.00000 0.00001 -0.00008 -0.00008 0.00810 D4 -3.11232 0.00000 0.00001 -0.00011 -0.00010 -3.11242 D5 1.24834 0.00000 -0.00004 -0.00011 -0.00015 1.24819 D6 -0.86631 0.00000 -0.00003 -0.00010 -0.00013 -0.86644 D7 -2.96653 0.00000 -0.00002 -0.00012 -0.00014 -2.96667 D8 0.00555 0.00000 0.00000 0.00007 0.00006 0.00562 D9 3.08553 0.00000 -0.00001 -0.00007 -0.00007 3.08546 D10 -0.00681 0.00000 -0.00002 -0.00004 -0.00006 -0.00688 D11 3.14113 0.00000 -0.00002 -0.00002 -0.00004 3.14109 D12 -3.08008 0.00000 -0.00002 0.00010 0.00009 -3.07999 D13 0.06787 0.00000 -0.00002 0.00013 0.00011 0.06798 D14 -1.59133 0.00000 0.00002 0.00003 0.00005 -1.59128 D15 2.55003 0.00000 0.00000 0.00000 0.00000 2.55002 D16 0.50561 0.00000 0.00000 -0.00001 -0.00001 0.50560 D17 1.47519 0.00000 0.00001 -0.00013 -0.00011 1.47508 D18 -0.66664 0.00000 -0.00001 -0.00016 -0.00016 -0.66681 D19 -2.71106 0.00000 -0.00001 -0.00016 -0.00017 -2.71123 D20 -0.00271 0.00000 0.00002 -0.00007 -0.00005 -0.00276 D21 3.13202 0.00000 0.00000 -0.00004 -0.00004 3.13197 D22 -0.00118 0.00000 -0.00003 0.00005 0.00001 -0.00117 D23 -3.13578 0.00000 -0.00001 0.00002 0.00001 -3.13578 D24 0.00474 0.00000 0.00003 0.00000 0.00003 0.00477 D25 3.13968 0.00000 0.00003 -0.00003 0.00001 3.13969 D26 -0.00821 0.00000 0.00002 -0.00003 -0.00002 -0.00822 D27 -3.13625 0.00000 0.00002 -0.00002 0.00000 -3.13625 D28 0.01492 0.00000 -0.00001 -0.00003 -0.00004 0.01488 D29 -3.13690 0.00000 -0.00005 0.00008 0.00003 -3.13687 D30 0.94362 0.00000 0.00007 -0.00011 -0.00004 0.94358 D31 3.06658 0.00000 0.00006 -0.00013 -0.00007 3.06652 D32 -1.10044 0.00000 0.00005 -0.00011 -0.00006 -1.10051 D33 3.06940 0.00000 0.00009 -0.00001 0.00008 3.06947 D34 -1.09082 0.00000 0.00008 -0.00003 0.00005 -1.09078 D35 1.02533 0.00000 0.00007 -0.00002 0.00005 1.02539 D36 -1.11849 0.00000 0.00011 -0.00002 0.00009 -1.11841 D37 1.00447 0.00000 0.00010 -0.00004 0.00006 1.00453 D38 3.12063 0.00000 0.00009 -0.00002 0.00006 3.12069 D39 -1.03822 0.00000 0.00004 -0.00008 -0.00004 -1.03826 D40 1.09352 0.00000 0.00003 -0.00011 -0.00008 1.09344 D41 -3.12671 0.00000 0.00003 -0.00004 -0.00001 -3.12672 D42 3.13096 0.00000 0.00005 -0.00010 -0.00005 3.13091 D43 -1.02049 0.00000 0.00004 -0.00013 -0.00009 -1.02058 D44 1.04246 0.00000 0.00004 -0.00006 -0.00002 1.04244 D45 1.02662 0.00000 0.00004 -0.00007 -0.00003 1.02659 D46 -3.12483 0.00000 0.00004 -0.00011 -0.00007 -3.12490 D47 -1.06188 0.00000 0.00004 -0.00004 0.00000 -1.06188 D48 -0.03074 0.00000 0.00001 -0.00020 -0.00019 -0.03093 D49 -3.13923 0.00000 -0.00001 -0.00006 -0.00007 -3.13930 D50 2.04194 0.00000 0.00002 -0.00018 -0.00015 2.04179 D51 -1.06656 0.00000 0.00001 -0.00003 -0.00003 -1.06659 D52 -2.13225 0.00000 0.00002 -0.00019 -0.00017 -2.13243 D53 1.04243 0.00000 0.00000 -0.00005 -0.00005 1.04238 D54 1.00522 0.00000 0.00003 0.00006 0.00008 1.00530 D55 3.10222 0.00000 0.00003 0.00005 0.00008 3.10229 D56 -1.08956 0.00000 0.00003 0.00007 0.00010 -1.08946 D57 -1.13330 0.00000 0.00004 0.00007 0.00011 -1.13319 D58 0.96369 0.00000 0.00004 0.00006 0.00010 0.96380 D59 3.05510 0.00000 0.00004 0.00009 0.00013 3.05523 D60 3.08312 0.00000 0.00002 0.00000 0.00002 3.08314 D61 -1.10307 0.00000 0.00002 -0.00001 0.00001 -1.10306 D62 0.98834 0.00000 0.00002 0.00001 0.00004 0.98838 D63 2.36837 0.00000 -0.00005 0.00028 0.00023 2.36860 D64 -0.78800 0.00000 -0.00005 0.00026 0.00022 -0.78779 D65 -1.76642 0.00000 -0.00005 0.00022 0.00017 -1.76625 D66 1.36039 0.00000 -0.00005 0.00021 0.00016 1.36055 D67 0.30836 0.00000 -0.00003 0.00027 0.00023 0.30859 D68 -2.84801 0.00000 -0.00004 0.00025 0.00022 -2.84779 D69 -0.01462 0.00000 0.00000 0.00008 0.00008 -0.01453 D70 3.13808 0.00000 0.00004 -0.00004 0.00000 3.13808 D71 3.10379 0.00000 0.00000 0.00011 0.00011 3.10390 D72 -0.02670 0.00000 0.00004 -0.00001 0.00003 -0.02667 D73 2.83215 0.00000 0.00006 -0.00028 -0.00022 2.83192 D74 -0.30763 0.00000 0.00004 -0.00026 -0.00021 -0.30785 D75 -0.32106 0.00000 0.00002 -0.00016 -0.00014 -0.32120 D76 2.82234 0.00000 0.00000 -0.00013 -0.00013 2.82222 D77 3.13162 0.00000 -0.00001 0.00005 0.00004 3.13166 D78 -0.02912 0.00000 -0.00002 0.00005 0.00002 -0.02909 D79 -0.01177 0.00000 0.00001 0.00002 0.00003 -0.01174 D80 3.11067 0.00000 0.00000 0.00002 0.00001 3.11069 D81 -3.13527 0.00000 0.00003 -0.00009 -0.00006 -3.13533 D82 0.00036 0.00000 0.00003 -0.00008 -0.00005 0.00031 D83 0.00810 0.00000 0.00001 -0.00006 -0.00005 0.00805 D84 -3.13946 0.00000 0.00001 -0.00005 -0.00004 -3.13950 D85 0.00729 0.00000 -0.00001 0.00002 0.00000 0.00729 D86 3.13904 0.00000 0.00001 0.00002 0.00003 3.13907 D87 -3.11541 0.00000 0.00000 0.00002 0.00002 -3.11539 D88 0.01635 0.00000 0.00002 0.00002 0.00004 0.01639 D89 3.13874 0.00000 -0.00001 0.00002 0.00001 3.13875 D90 0.00096 0.00000 0.00000 -0.00002 -0.00002 0.00094 D91 0.00695 0.00000 -0.00003 0.00001 -0.00001 0.00694 D92 -3.13083 0.00000 -0.00002 -0.00002 -0.00004 -3.13086 D93 3.14084 0.00000 0.00002 -0.00005 -0.00003 3.14081 D94 0.00208 0.00000 0.00000 0.00004 0.00004 0.00212 D95 -0.00457 0.00000 0.00001 -0.00002 0.00000 -0.00458 D96 3.13985 0.00000 0.00000 0.00007 0.00007 3.13993 D97 -0.00003 0.00000 -0.00002 0.00006 0.00004 0.00001 D98 -3.13562 0.00000 -0.00002 0.00005 0.00003 -3.13559 D99 3.13873 0.00000 0.00000 -0.00003 -0.00004 3.13869 D100 0.00313 0.00000 0.00000 -0.00005 -0.00005 0.00308 D101 -3.10882 0.00000 -0.00005 0.00017 0.00013 -3.10869 D102 0.02628 0.00000 -0.00002 0.00005 0.00003 0.02631 D103 0.00145 0.00000 -0.00003 0.00004 0.00001 0.00146 D104 3.13655 0.00000 0.00000 -0.00009 -0.00009 3.13647 D105 -0.02336 0.00000 0.00006 -0.00006 0.00000 -0.02335 D106 3.10755 0.00000 0.00004 -0.00012 -0.00008 3.10747 D107 -3.13283 0.00000 0.00004 0.00008 0.00012 -3.13271 D108 -0.00193 0.00000 0.00003 0.00002 0.00004 -0.00188 D109 3.13967 0.00000 0.00002 -0.00013 -0.00011 3.13956 D110 0.00000 0.00000 -0.00001 -0.00008 -0.00009 -0.00009 D111 0.00462 0.00000 -0.00001 0.00000 -0.00001 0.00461 D112 -3.13506 0.00000 -0.00004 0.00004 0.00001 -3.13505 D113 -3.14072 0.00000 0.00002 0.00011 0.00013 -3.14060 D114 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D115 -0.00106 0.00000 0.00005 0.00007 0.00011 -0.00094 D116 3.13969 0.00000 0.00002 -0.00004 -0.00002 3.13966 D117 0.00061 0.00000 -0.00005 -0.00001 -0.00006 0.00055 D118 3.14126 0.00000 -0.00005 -0.00012 -0.00017 3.14109 D119 -3.14012 0.00000 -0.00002 0.00010 0.00008 -3.14004 D120 0.00052 0.00000 -0.00002 -0.00001 -0.00003 0.00049 D121 3.13199 0.00000 -0.00001 -0.00009 -0.00010 3.13189 D122 0.00090 0.00000 0.00001 -0.00003 -0.00002 0.00088 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13976 0.00000 0.00001 0.00007 0.00009 -3.13968 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001265 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-2.419669D-09 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) 1.734 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7184 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3552 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4035 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9736 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3522 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3448 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4468 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3199 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3026 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1597 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0807 -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) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0904 -DE/DX = 0.0 ! ! R21 R(13,14) 1.564 -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) 1.5064 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0923 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0924 -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) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4748 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4357 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4001 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3996 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0845 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3995 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3989 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -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) 1.3937 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3948 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3851 -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) 1.3842 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5524 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7231 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5978 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9482 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3398 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4317 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3038 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1949 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1424 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6148 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2415 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5229 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8594 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6165 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9892 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0031 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4944 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6088 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8861 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.727 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6923 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5429 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0754 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7509 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3048 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.429 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3513 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3981 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9949 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7231 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0181 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.277 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1198 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3642 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4971 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8093 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6383 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.359 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7083 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8952 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.3918 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3512 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9208 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7149 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1869 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2732 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.537 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1024 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7709 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1266 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6906 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3106 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9898 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.652 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3139 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0316 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8581 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9544 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1871 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6661 -DE/DX = 0.0 ! ! A61 A(23,24,39) 120.0239 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3097 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6743 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4497 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8751 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.251 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.608 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1151 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9276 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6568 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4145 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5817 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9411 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4771 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1742 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4073 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4185 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.257 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3961 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3469 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4099 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5385 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0489 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9604 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0554 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0033 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2304 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4643 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3287 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.5158 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.6432 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.9777 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3219 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7841 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.394 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9713 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4702 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.895 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -91.1736 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.1056 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.9689 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.5157 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.2051 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.3418 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.158 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4489 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.067 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6668 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2731 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8908 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4712 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6939 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8525 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.7294 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0632 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6984 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.0544 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.868 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.4969 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.7503 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.08 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.5552 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.8024 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.488 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.6494 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.1481 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.3878 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.4749 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.7277 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.819 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.0436 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.841 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.772 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8686 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9857 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1109 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.1792 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7243 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5997 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7484 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4212 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.9271 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2216 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.052 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6509 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2005 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6299 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.7107 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1369 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1987 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.9537 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.6811 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1665 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8327 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.799 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8402 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5281 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.2573 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.6382 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.4033 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.7011 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.431 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6669 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6728 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2294 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.641 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0175 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4613 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8801 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4177 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8554 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4988 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.939 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.837 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.054 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3977 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3853 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.955 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1217 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2622 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9045 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0008 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6563 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8337 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1766 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.115 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5076 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0837 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7062 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3381 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0448 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4908 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.108 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8838 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0053 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2641 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.625 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9429 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0007 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0541 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8895 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0317 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9712 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9113 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0282 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4443 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0506 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4965 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992201 7.926105 6.673683 2 9 0 -2.014861 10.809368 2.836291 3 9 0 2.403632 9.481213 -0.007213 4 8 0 1.073243 8.394693 4.462047 5 7 0 1.118744 11.163742 5.087834 6 7 0 2.143206 10.900545 5.930218 7 7 0 2.714025 12.533034 4.472712 8 7 0 -0.509931 7.358245 6.485065 9 7 0 3.787590 4.284938 11.983340 10 6 0 3.070958 11.746178 5.522276 11 6 0 1.479746 12.132186 4.227446 12 6 0 -0.105632 10.394845 5.142187 13 6 0 -0.065362 9.168626 4.189080 14 6 0 -1.364373 8.316392 4.369066 15 6 0 -1.369760 7.100486 3.431367 16 6 0 -1.497375 7.857294 5.797616 17 6 0 -2.208439 7.236501 8.038604 18 6 0 -0.889830 7.008629 7.764409 19 6 0 2.997369 4.747846 11.271936 20 6 0 0.110824 6.432120 8.681588 21 6 0 -0.107451 6.402890 10.064203 22 6 0 0.833314 5.848536 10.917163 23 6 0 2.017985 5.320138 10.391860 24 6 0 2.251916 5.352376 9.012988 25 6 0 1.301856 5.905520 8.168661 26 6 0 0.057799 9.654003 2.747348 27 6 0 1.183245 9.330968 1.991500 28 6 0 1.306190 9.807514 0.696457 29 6 0 0.343152 10.607211 0.103642 30 6 0 -0.785306 10.935877 0.846444 31 6 0 -0.906442 10.458309 2.140019 32 1 0 4.037466 11.801754 6.002616 33 1 0 0.820592 12.508925 3.458620 34 1 0 0.916212 7.957400 5.317641 35 1 0 -2.220526 8.952080 4.132513 36 1 0 -2.756685 7.022895 8.943935 37 1 0 -1.010506 6.831337 10.484952 38 1 0 0.659068 5.831280 11.986826 39 1 0 3.171145 4.943802 8.609107 40 1 0 1.477131 5.927222 7.099581 41 1 0 1.958976 8.713413 2.423699 42 1 0 0.474513 10.962784 -0.911028 43 1 0 -1.570678 11.558176 0.434453 44 1 0 -0.944876 11.045813 4.894907 45 1 0 -0.215016 10.059248 6.173872 46 1 0 -0.487844 6.482584 3.612405 47 1 0 -2.263973 6.495584 3.598406 48 1 0 -1.362192 7.422383 2.387617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898365 0.000000 3 F 8.727414 5.419648 0.000000 4 O 4.651746 4.243834 4.787979 0.000000 5 N 5.467822 3.874855 5.517367 2.839245 0.000000 6 N 5.981007 5.183650 6.110271 3.095099 1.352186 7 N 7.656964 5.292567 5.429519 4.451758 2.190493 8 N 2.553372 5.242958 7.426002 2.770066 4.368826 9 N 9.349659 12.645360 13.141156 8.990418 10.098945 10 C 7.258140 5.827322 6.012540 4.043192 2.083053 11 C 6.608593 3.987159 5.080704 3.766847 1.344796 12 C 4.095417 3.022274 5.800642 2.419286 1.446808 13 C 4.035282 2.884894 4.878782 1.403533 2.488042 14 C 2.848405 2.997910 5.891221 2.440645 3.845763 15 C 3.718411 3.811309 5.632955 2.950515 5.044461 16 C 1.733993 4.213310 7.179903 2.946289 4.275566 17 C 1.718384 6.314025 9.541755 4.990251 5.932993 18 C 2.539963 6.324370 8.795377 4.084166 5.335108 19 C 8.192692 11.533629 12.246489 7.960926 9.106924 20 C 3.986532 7.605678 9.489425 4.752101 6.026542 21 C 4.705060 8.677440 10.826588 6.061803 6.995249 22 C 6.079307 9.900628 11.619132 6.943270 7.893919 23 C 6.761499 10.172616 11.207319 6.745970 7.942861 24 C 6.292630 9.280934 9.921408 5.599645 7.103723 25 C 4.975606 7.967592 8.991352 4.470709 6.097043 26 C 5.263482 2.374594 3.622208 2.357368 2.980401 27 C 6.428906 3.623151 2.346651 2.644298 3.598681 28 C 7.598888 4.075780 1.343876 4.028647 4.599857 29 C 7.840813 3.615033 2.350688 4.942060 5.074784 30 C 6.919959 2.342499 3.607506 4.794205 4.654752 31 C 5.596120 1.355223 4.064715 3.683677 3.645357 32 H 8.055260 6.902254 6.646230 4.771587 3.124552 33 H 6.773201 3.363863 4.866729 4.242358 2.133717 34 H 4.137091 4.783514 5.734848 0.973614 3.220941 35 H 2.847043 2.274205 6.228976 3.356812 4.117621 36 H 2.454648 7.224334 10.620510 6.052891 6.858212 37 H 4.432990 8.679601 11.347409 6.562124 7.241016 38 H 6.778609 10.754699 12.657902 7.960208 8.731697 39 H 7.115254 9.727535 9.768221 5.788605 7.436355 40 H 4.914454 7.362404 7.999736 3.634298 5.621095 41 H 6.572396 4.511612 2.587773 2.245211 3.715874 42 H 8.875098 4.501435 2.594886 5.985274 6.036701 43 H 7.358034 2.554768 4.505994 5.763633 5.389112 44 H 4.133783 2.332096 6.139321 3.359853 2.075971 45 H 3.537353 3.865432 6.737748 2.713061 2.044090 46 H 4.210342 4.653514 5.518518 2.610564 5.164422 47 H 3.469011 4.387665 6.610673 3.935670 5.954231 48 H 4.613137 3.478355 4.914816 3.343649 5.238700 6 7 8 9 10 6 N 0.000000 7 N 2.261677 0.000000 8 N 4.460368 6.420429 0.000000 9 N 9.116498 11.206836 7.625283 0.000000 10 C 1.319937 1.359459 5.744883 9.895909 0.000000 11 C 2.203760 1.320712 5.643241 11.272061 2.087473 12 C 2.435980 3.601460 3.344805 9.964412 3.472936 13 C 3.302859 4.373178 2.957477 9.972269 4.272901 14 C 4.627975 5.867209 2.474988 10.038551 5.724114 15 C 5.746794 6.875630 3.182895 10.376022 6.758279 16 C 4.746872 6.430693 1.302567 8.885706 6.005738 17 C 6.066904 8.062227 2.305045 7.760479 7.385196 18 C 5.264082 7.371709 1.379592 6.862662 6.569578 19 C 8.192633 10.340159 6.483014 1.159668 9.057630 20 C 5.627382 7.855727 2.463282 5.388002 6.854404 21 C 6.510313 8.763798 3.726247 4.831165 7.699487 22 C 7.218602 9.473676 4.871039 3.508464 8.300243 23 C 7.145829 9.356638 5.080088 2.595371 8.131150 24 C 6.348028 8.508202 4.247553 3.510087 7.330525 25 C 5.537939 7.718693 2.868359 4.832901 6.651794 26 C 4.004180 4.280332 4.423048 11.315554 4.599625 27 C 4.347252 4.330465 5.191397 11.492689 4.675797 28 C 5.411799 4.865240 6.542568 12.808197 5.491935 29 C 6.105344 5.330910 7.211524 13.891094 6.172500 30 C 5.867043 5.286403 6.683511 13.754156 6.114799 31 C 4.884827 4.780557 5.352293 12.531377 5.377543 32 H 2.098962 2.151017 6.376233 9.609059 1.080720 33 H 3.231872 2.148035 6.120389 12.210974 3.147158 34 H 3.246978 4.988233 1.937976 8.134085 4.363444 35 H 5.105920 6.106452 3.316767 10.932299 6.143144 36 H 6.937405 8.960030 3.347597 7.717638 8.244912 37 H 6.873860 9.084521 4.065378 5.634806 8.089633 38 H 8.036330 10.276102 5.828169 3.489819 9.088104 39 H 6.611799 8.655355 4.887885 3.492786 7.470669 40 H 5.152184 7.215754 2.524653 5.646806 6.236058 41 H 4.136806 4.399779 4.942335 10.693080 4.476086 42 H 7.042092 6.038688 8.286375 14.894121 6.981592 43 H 6.665497 5.967962 7.441405 14.662463 6.889562 44 H 3.260250 3.972108 4.039299 10.878950 4.124442 45 H 2.515624 4.194383 2.734818 9.116657 3.750725 46 H 5.640307 6.899278 3.003239 9.653059 6.634613 47 H 6.653138 7.873733 3.486207 10.574284 7.728615 48 H 6.077454 6.861627 4.185635 11.333213 6.940757 11 12 13 14 15 11 C 0.000000 12 C 2.523594 0.000000 13 C 3.342382 1.553592 0.000000 14 C 4.761234 2.549924 1.564010 0.000000 15 C 5.837074 3.921445 2.559842 1.535493 0.000000 16 C 5.440900 2.967440 2.521437 1.506392 2.487606 17 C 7.217712 4.773486 4.810896 3.917157 4.684924 18 C 6.661519 4.354017 4.257735 3.669303 4.360507 19 C 10.317776 8.893314 8.893283 8.911169 9.277999 20 C 7.362342 5.317650 5.263282 4.931991 5.495786 21 C 8.331372 6.337345 6.493700 6.138071 6.787826 22 C 9.200785 7.409513 7.556304 7.334693 7.903041 23 C 9.202919 7.604043 7.591159 7.529405 7.943232 24 C 8.334476 6.779943 6.572947 6.590064 6.879456 25 C 7.371310 5.594159 5.324868 5.230488 5.568432 26 C 3.217766 2.512133 1.526221 2.538059 3.004373 27 C 3.596414 3.566492 2.532732 3.629399 3.683219 28 C 4.231088 4.701352 3.806277 4.779478 4.687051 29 C 4.541272 5.062948 4.350541 5.133939 5.128834 30 C 4.241791 4.382703 3.848988 4.427853 4.661935 31 C 3.585123 3.107786 2.563073 3.125085 3.627288 32 H 3.130871 4.459259 5.201488 6.632955 7.612578 33 H 1.080513 2.856855 3.532149 4.814593 5.835203 34 H 4.351429 2.648789 1.924632 2.495944 3.085126 35 H 4.879969 2.752052 2.166754 1.092270 2.154950 36 H 8.142326 5.731616 5.869926 4.953897 5.684891 37 H 8.570691 6.485563 6.781904 6.303544 7.067854 38 H 10.029103 8.261959 8.512786 8.264403 8.883857 39 H 8.586773 7.243664 6.918148 7.065638 7.216655 40 H 6.837452 5.127980 4.621364 4.608470 4.789273 41 H 3.895019 3.805259 2.724286 3.871270 3.833721 42 H 5.364877 6.107416 5.433375 6.185813 6.097137 43 H 4.901160 5.065813 4.698207 5.102245 5.375208 44 H 2.739435 1.090522 2.189878 2.811089 4.229431 45 H 3.310267 1.090396 2.180597 2.759690 4.196313 46 H 6.013958 4.218069 2.779544 2.168799 1.091949 47 H 6.795763 4.716559 3.511116 2.172220 1.092439 48 H 5.800330 4.242892 2.824252 2.173798 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431670 0.000000 18 C 2.226570 1.365957 0.000000 19 C 7.735604 6.614248 5.702999 0.000000 20 C 3.596487 2.537605 1.474750 4.228336 0.000000 21 C 4.717090 3.035145 2.503615 3.719906 1.400044 22 C 5.973021 4.411894 3.775566 2.453674 2.420818 23 C 6.316803 5.203165 4.267305 1.435703 2.792633 24 C 5.538088 4.939040 3.764663 2.454385 2.420733 25 C 4.155355 3.756408 2.486716 3.720925 1.399628 26 C 3.866635 6.243200 5.750383 10.265479 6.752670 27 C 4.883028 7.242774 6.558762 10.508213 7.369578 28 C 6.138824 8.536384 7.912787 11.844876 8.751257 29 C 6.585660 8.990880 8.553208 12.888282 9.542877 30 C 5.873570 8.212055 7.955654 12.700049 9.081649 31 C 4.526864 6.846060 6.598054 11.456048 7.748364 32 H 6.799651 7.999882 7.096210 8.865954 7.171358 33 H 5.699258 7.612472 7.191565 11.225890 8.044297 34 H 2.462885 4.205565 3.185691 7.077152 3.780379 35 H 2.119923 4.266252 4.328789 9.791495 5.699076 36 H 3.490187 1.079734 2.208311 6.610944 2.939465 37 H 4.822939 2.753874 2.728983 4.585121 2.160758 38 H 6.860124 5.077962 4.649091 2.674425 3.403848 39 H 6.179644 5.875531 4.633416 2.675678 3.403808 40 H 3.777298 4.022363 2.685878 4.594627 2.150456 41 H 4.905367 7.146732 6.288494 9.751681 6.912390 42 H 7.651034 10.058793 9.631198 13.907367 10.614964 43 H 6.516550 8.769648 8.653911 13.590390 9.854904 44 H 3.359582 5.098066 4.953375 9.791434 6.061321 45 H 2.575774 3.926686 3.505917 8.032475 4.421636 46 H 2.772026 4.808334 4.204456 8.592115 5.104661 47 H 2.697860 4.501932 4.416680 9.466750 5.610920 48 H 3.440279 5.717022 5.413336 10.251344 6.539455 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407736 1.399498 0.000000 24 C 2.788413 2.425797 1.398947 0.000000 25 C 2.413835 2.788735 2.407930 1.386171 0.000000 26 C 8.008333 9.045932 9.003515 7.910524 6.707417 27 C 8.683781 9.587348 9.346100 8.140794 7.064353 28 C 10.067000 10.970868 10.707196 9.481948 8.429675 29 C 10.820911 11.824444 11.687841 10.518227 9.384537 30 C 10.294393 11.398261 11.424095 10.348557 9.125547 31 C 8.937421 10.065536 10.151155 9.125978 7.870768 32 H 7.926194 8.358239 8.084251 7.337915 6.851342 33 H 9.043154 9.999540 10.058938 9.171471 8.125335 34 H 5.098454 5.984048 5.823810 4.714429 3.533731 35 H 6.793261 8.061600 8.386621 7.535226 6.162726 36 H 2.942422 4.261554 5.271940 5.280293 4.280343 37 H 1.084483 2.133629 3.385874 3.872647 3.401376 38 H 2.147270 1.083899 2.156812 3.407379 3.872605 39 H 3.872394 3.407509 2.156296 1.083990 2.147821 40 H 3.395017 3.872289 3.391191 2.142864 1.083570 41 H 8.245358 9.034023 8.660796 7.402777 6.428115 42 H 11.899033 12.891484 12.727020 11.537847 10.425986 43 H 11.020439 12.176468 12.285829 11.256795 10.001098 44 H 6.998545 8.151148 8.472213 7.719669 6.495221 45 H 5.339962 6.428678 6.725837 6.025029 4.851138 46 H 6.463493 7.450300 7.320620 6.160353 4.929047 47 H 6.816575 7.973459 8.115901 7.142679 5.826709 48 H 7.844980 8.947089 8.939404 7.825743 6.543585 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405868 1.385406 0.000000 29 C 2.824749 2.428695 1.385058 0.000000 30 C 2.442839 2.786051 2.381188 1.390393 0.000000 31 C 1.394817 2.379022 2.720872 2.393843 1.384226 32 H 5.572016 5.508214 6.292233 7.062067 7.113016 33 H 3.039464 3.519001 3.893966 3.885915 3.446281 34 H 3.197146 3.608491 4.993029 5.876706 5.635431 35 H 2.757198 4.038954 4.997597 5.054078 4.097994 36 H 7.296694 8.317848 9.606349 10.030308 9.206906 37 H 8.305374 9.121371 10.489964 11.129294 10.478492 38 H 10.017120 10.603259 11.987561 12.810908 12.339013 39 H 8.138743 8.184845 9.473320 10.602579 10.574375 40 H 5.902994 6.145270 7.489051 8.493018 8.325081 41 H 2.145678 1.081632 2.146288 3.402943 3.867579 42 H 3.907719 3.404379 2.147171 1.083164 2.162539 43 H 3.409882 3.868972 3.377845 2.162526 1.083422 44 H 2.748546 3.987401 4.922161 4.980724 4.053098 45 H 3.461173 4.469649 5.690300 6.120417 5.429107 46 H 3.332258 3.678744 4.772470 5.478550 5.250794 47 H 4.011300 4.743928 5.668884 5.992992 5.429176 48 H 2.669439 3.206065 3.958425 4.274092 3.879774 31 32 33 34 35 31 C 0.000000 32 H 6.416130 0.000000 33 H 2.987705 4.161765 0.000000 34 H 4.435526 4.999047 4.917467 0.000000 35 H 2.822335 7.126036 4.727967 3.497576 0.000000 36 H 7.843388 8.811886 8.542957 5.245330 5.211430 37 H 9.099651 8.383221 9.217226 5.628620 6.805526 38 H 10.991807 9.103345 10.832697 7.004608 8.928700 39 H 9.427916 7.387545 9.449006 5.000025 8.073184 40 H 7.128073 6.501444 7.550261 2.758906 5.623693 41 H 3.366861 5.163973 4.095472 3.167619 4.521642 42 H 3.386801 7.822850 4.648026 6.929917 6.061639 43 H 2.135386 7.906646 3.970854 6.557113 4.570524 44 H 2.817099 5.159671 2.705641 3.630516 2.567536 45 H 4.112090 4.598833 3.800789 2.535857 3.068393 46 H 4.260226 7.381403 6.168665 2.655990 3.061226 47 H 4.435422 8.581596 6.759759 3.899519 2.514265 48 H 3.079912 7.836033 5.637774 3.749988 2.474141 36 37 38 39 40 36 H 0.000000 37 H 2.336786 0.000000 38 H 4.727209 2.458295 0.000000 39 H 6.290780 4.956590 4.301992 0.000000 40 H 4.746298 4.297266 4.956167 2.472947 0.000000 41 H 8.222457 8.794534 10.072232 7.344290 5.464330 42 H 11.094307 12.212391 13.882400 11.581578 9.514830 43 H 9.715280 11.120671 13.085352 11.535155 9.242333 44 H 5.988418 7.001051 8.947586 8.244480 6.076733 45 H 4.832470 5.444045 7.240868 6.600322 4.560037 46 H 5.819346 6.901210 8.477649 6.381464 4.041034 47 H 5.394024 7.007740 8.907921 7.553520 5.155300 48 H 6.714872 8.126491 9.937903 8.087116 5.700866 41 42 43 44 45 41 H 0.000000 42 H 4.287622 0.000000 43 H 4.950580 2.519447 0.000000 44 H 4.469823 5.977495 4.533188 0.000000 45 H 4.538867 7.175488 6.084861 1.772500 0.000000 46 H 3.518032 6.438925 6.085519 4.762011 4.407728 47 H 4.912433 6.913044 6.010083 4.911773 4.850870 48 H 3.563456 5.175807 4.578548 4.426048 4.754450 46 47 48 46 H 0.000000 47 H 1.776231 0.000000 48 H 1.774207 1.771490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321846 0.0729822 0.0655229 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09816 -24.85493 -24.84128 -19.27573 -14.54518 Alpha occ. eigenvalues -- -14.47874 -14.47822 -14.46374 -14.44601 -10.39850 Alpha occ. eigenvalues -- -10.39382 -10.39065 -10.38918 -10.36721 -10.36061 Alpha occ. eigenvalues -- -10.35537 -10.35344 -10.35201 -10.34911 -10.34528 Alpha occ. eigenvalues -- -10.34182 -10.33585 -10.33425 -10.33297 -10.33215 Alpha occ. eigenvalues -- -10.32592 -10.32535 -10.32276 -10.32268 -10.31851 Alpha occ. eigenvalues -- -10.29881 -8.11782 -6.06690 -6.06317 -6.06016 Alpha occ. eigenvalues -- -1.34077 -1.33069 -1.18816 -1.14453 -1.09409 Alpha occ. eigenvalues -- -1.01868 -1.00938 -0.98743 -0.98561 -0.94882 Alpha occ. eigenvalues -- -0.93215 -0.92084 -0.90562 -0.88210 -0.87194 Alpha occ. eigenvalues -- -0.86067 -0.84355 -0.83598 -0.77540 -0.76156 Alpha occ. eigenvalues -- -0.74648 -0.73248 -0.72769 -0.72144 -0.70338 Alpha occ. eigenvalues -- -0.69104 -0.68912 -0.65939 -0.65777 -0.64008 Alpha occ. eigenvalues -- -0.63233 -0.62999 -0.61741 -0.61005 -0.59507 Alpha occ. eigenvalues -- -0.58305 -0.57551 -0.57178 -0.56388 -0.55798 Alpha occ. eigenvalues -- -0.55326 -0.55229 -0.54066 -0.53498 -0.53340 Alpha occ. eigenvalues -- -0.52731 -0.52470 -0.52133 -0.51476 -0.51372 Alpha occ. eigenvalues -- -0.50446 -0.49873 -0.49519 -0.48832 -0.47349 Alpha occ. eigenvalues -- -0.47241 -0.46675 -0.46611 -0.45864 -0.45481 Alpha occ. eigenvalues -- -0.44897 -0.44801 -0.44228 -0.43291 -0.42794 Alpha occ. eigenvalues -- -0.42238 -0.41790 -0.38636 -0.38492 -0.37258 Alpha occ. eigenvalues -- -0.37068 -0.36825 -0.36569 -0.35274 -0.34587 Alpha occ. eigenvalues -- -0.34027 -0.32233 -0.30979 Alpha virt. eigenvalues -- -0.00394 0.03053 0.04319 0.04923 0.06395 Alpha virt. eigenvalues -- 0.07871 0.08162 0.10405 0.10589 0.12944 Alpha virt. eigenvalues -- 0.15123 0.16034 0.17256 0.17557 0.17942 Alpha virt. eigenvalues -- 0.19102 0.19972 0.20610 0.20697 0.21540 Alpha virt. eigenvalues -- 0.22316 0.22611 0.23097 0.23434 0.24329 Alpha virt. eigenvalues -- 0.24520 0.24719 0.25310 0.25525 0.25662 Alpha virt. eigenvalues -- 0.26043 0.26814 0.27127 0.27836 0.28746 Alpha virt. eigenvalues -- 0.29798 0.30253 0.30623 0.31245 0.32005 Alpha virt. eigenvalues -- 0.32532 0.33387 0.33846 0.34452 0.35525 Alpha virt. eigenvalues -- 0.36088 0.37191 0.37762 0.38293 0.39223 Alpha virt. eigenvalues -- 0.40100 0.40495 0.41492 0.42344 0.43808 Alpha virt. eigenvalues -- 0.44396 0.46171 0.46736 0.47459 0.48075 Alpha virt. eigenvalues -- 0.51033 0.51071 0.52267 0.54059 0.55222 Alpha virt. eigenvalues -- 0.56513 0.56979 0.57533 0.58194 0.58895 Alpha virt. eigenvalues -- 0.59460 0.60411 0.60693 0.60723 0.61717 Alpha virt. eigenvalues -- 0.61785 0.62560 0.62727 0.63571 0.63978 Alpha virt. eigenvalues -- 0.64300 0.64895 0.65291 0.65769 0.66167 Alpha virt. eigenvalues -- 0.66231 0.66579 0.66860 0.67501 0.67631 Alpha virt. eigenvalues -- 0.67801 0.68496 0.68779 0.69639 0.70088 Alpha virt. eigenvalues -- 0.71263 0.71377 0.72791 0.73027 0.73432 Alpha virt. eigenvalues -- 0.73522 0.74245 0.74740 0.75546 0.76490 Alpha virt. eigenvalues -- 0.77954 0.78144 0.78454 0.79466 0.80335 Alpha virt. eigenvalues -- 0.80653 0.81451 0.82039 0.82960 0.84591 Alpha virt. eigenvalues -- 0.84686 0.85533 0.86148 0.86328 0.86712 Alpha virt. eigenvalues -- 0.87188 0.87366 0.87848 0.88438 0.89287 Alpha virt. eigenvalues -- 0.89828 0.90171 0.90401 0.90737 0.91842 Alpha virt. eigenvalues -- 0.91925 0.92151 0.92916 0.93227 0.94126 Alpha virt. eigenvalues -- 0.94630 0.94924 0.95806 0.96153 0.96389 Alpha virt. eigenvalues -- 0.96944 0.97430 0.98082 0.98750 0.99707 Alpha virt. eigenvalues -- 1.00186 1.00435 1.01538 1.02227 1.02425 Alpha virt. eigenvalues -- 1.03732 1.04195 1.04325 1.05892 1.06890 Alpha virt. eigenvalues -- 1.08043 1.08627 1.09536 1.09950 1.10261 Alpha virt. eigenvalues -- 1.11944 1.13453 1.14517 1.16725 1.18019 Alpha virt. eigenvalues -- 1.18295 1.18771 1.19276 1.19785 1.21110 Alpha virt. eigenvalues -- 1.21653 1.23221 1.24497 1.25334 1.25995 Alpha virt. eigenvalues -- 1.26821 1.27847 1.28521 1.28772 1.29924 Alpha virt. eigenvalues -- 1.30621 1.31535 1.32822 1.34500 1.35170 Alpha virt. eigenvalues -- 1.36190 1.36883 1.37234 1.38869 1.39073 Alpha virt. eigenvalues -- 1.41087 1.41471 1.42592 1.43424 1.43817 Alpha virt. eigenvalues -- 1.44467 1.45014 1.45385 1.45801 1.45897 Alpha virt. eigenvalues -- 1.46359 1.47264 1.48586 1.48897 1.50328 Alpha virt. eigenvalues -- 1.51173 1.51457 1.52173 1.53463 1.54960 Alpha virt. eigenvalues -- 1.55151 1.56472 1.57436 1.58636 1.58703 Alpha virt. eigenvalues -- 1.59322 1.60088 1.60482 1.61991 1.62490 Alpha virt. eigenvalues -- 1.63661 1.64950 1.67833 1.68443 1.70948 Alpha virt. eigenvalues -- 1.71736 1.74449 1.74776 1.76382 1.77618 Alpha virt. eigenvalues -- 1.78448 1.81665 1.83315 1.83552 1.84174 Alpha virt. eigenvalues -- 1.84794 1.85389 1.86053 1.87282 1.88098 Alpha virt. eigenvalues -- 1.88300 1.88909 1.90023 1.90409 1.91316 Alpha virt. eigenvalues -- 1.91570 1.92496 1.93389 1.94197 1.95159 Alpha virt. eigenvalues -- 1.95329 1.96444 1.96955 1.98071 1.98858 Alpha virt. eigenvalues -- 1.99779 2.00483 2.01024 2.01694 2.01815 Alpha virt. eigenvalues -- 2.02339 2.02564 2.03157 2.03853 2.04560 Alpha virt. eigenvalues -- 2.04804 2.05274 2.05602 2.06275 2.07002 Alpha virt. eigenvalues -- 2.08613 2.09229 2.10289 2.11406 2.13248 Alpha virt. eigenvalues -- 2.13593 2.14505 2.14879 2.15596 2.16308 Alpha virt. eigenvalues -- 2.17643 2.18127 2.18583 2.19383 2.19536 Alpha virt. eigenvalues -- 2.20253 2.21906 2.23018 2.23610 2.24797 Alpha virt. eigenvalues -- 2.25203 2.26615 2.29274 2.30884 2.31057 Alpha virt. eigenvalues -- 2.31455 2.32474 2.33301 2.34832 2.34997 Alpha virt. eigenvalues -- 2.35965 2.36441 2.37006 2.37635 2.38340 Alpha virt. eigenvalues -- 2.38826 2.40408 2.40726 2.41142 2.41848 Alpha virt. eigenvalues -- 2.43415 2.43774 2.44281 2.44962 2.45575 Alpha virt. eigenvalues -- 2.47557 2.48063 2.48691 2.48796 2.49775 Alpha virt. eigenvalues -- 2.49941 2.52030 2.52862 2.53192 2.54128 Alpha virt. eigenvalues -- 2.55852 2.57034 2.57362 2.57918 2.58540 Alpha virt. eigenvalues -- 2.59362 2.59882 2.60680 2.61415 2.62412 Alpha virt. eigenvalues -- 2.64139 2.65276 2.66001 2.66302 2.67141 Alpha virt. eigenvalues -- 2.67501 2.68222 2.69998 2.70825 2.71583 Alpha virt. eigenvalues -- 2.72072 2.72827 2.73549 2.74109 2.74284 Alpha virt. eigenvalues -- 2.75297 2.77101 2.77236 2.78773 2.79268 Alpha virt. eigenvalues -- 2.80396 2.81523 2.83179 2.83611 2.84105 Alpha virt. eigenvalues -- 2.85924 2.86238 2.88331 2.89863 2.90601 Alpha virt. eigenvalues -- 2.91755 2.91871 2.93156 2.94615 2.96738 Alpha virt. eigenvalues -- 2.98252 2.99639 3.00264 3.01889 3.03025 Alpha virt. eigenvalues -- 3.04567 3.05642 3.10870 3.12404 3.13783 Alpha virt. eigenvalues -- 3.14570 3.15164 3.16651 3.17560 3.21624 Alpha virt. eigenvalues -- 3.23242 3.25778 3.26641 3.27640 3.30171 Alpha virt. eigenvalues -- 3.31872 3.33811 3.34838 3.38261 3.41961 Alpha virt. eigenvalues -- 3.44744 3.45317 3.47113 3.48197 3.54560 Alpha virt. eigenvalues -- 3.55684 3.56804 3.57428 3.58164 3.60115 Alpha virt. eigenvalues -- 3.61207 3.66288 3.67828 3.86116 3.88066 Alpha virt. eigenvalues -- 3.92489 4.03802 4.12138 4.14362 4.15045 Alpha virt. eigenvalues -- 4.18434 4.20105 4.21469 4.23831 4.24371 Alpha virt. eigenvalues -- 4.27151 4.30999 4.34286 4.35028 4.39216 Alpha virt. eigenvalues -- 4.42649 4.47384 4.49092 4.51067 4.52584 Alpha virt. eigenvalues -- 4.54492 4.55879 4.61168 4.72238 4.73062 Alpha virt. eigenvalues -- 4.77167 4.84012 4.94933 4.99551 5.39613 Alpha virt. eigenvalues -- 5.86002 Condensed to atoms (all electrons): 1 2 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0.000000 9 N 0.000000 0.000520 0.000507 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000045 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 0.000420 0.000000 13 C 0.000000 0.000000 0.000000 -0.000024 -0.012302 0.000005 14 C 0.000000 0.000000 0.000000 -0.000005 0.000398 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000047 0.000000 16 C -0.000005 0.000000 0.000000 -0.000114 -0.000008 0.000000 17 C 0.004298 0.000002 0.000001 0.000337 0.000000 0.000000 18 C -0.008447 -0.000147 -0.000140 -0.009626 0.000000 0.000000 19 C -0.000184 -0.004148 -0.004232 -0.000173 0.000000 0.000000 20 C -0.034832 0.002308 0.002361 -0.036285 0.000000 0.000000 21 C 0.376756 -0.025738 0.000436 0.004000 0.000000 0.000000 22 C -0.028950 0.381346 0.003436 0.000454 0.000000 0.000000 23 C 0.003026 -0.037339 -0.037911 0.003125 0.000000 0.000000 24 C 0.000482 0.003402 0.382130 -0.031484 0.000000 0.000000 25 C 0.003983 0.000471 -0.025894 0.380450 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.028828 -0.000015 27 C 0.000000 0.000000 0.000000 0.000000 0.372301 0.004877 28 C 0.000000 0.000000 0.000000 0.000000 -0.031896 -0.029416 29 C 0.000000 0.000000 0.000000 0.000000 0.005036 0.375524 30 C 0.000000 0.000000 0.000000 0.000000 -0.000212 -0.028450 31 C 0.000000 0.000000 0.000000 0.000000 0.004112 0.002961 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 34 H 0.000000 0.000000 -0.000001 0.001170 -0.000235 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000000 36 H 0.001666 -0.000001 0.000000 -0.000004 0.000000 0.000000 37 H 0.530737 -0.003701 0.000013 -0.000119 0.000000 0.000000 38 H -0.003701 0.509241 -0.000115 0.000013 0.000000 0.000000 39 H 0.000013 -0.000115 0.508838 -0.003638 0.000000 0.000000 40 H -0.000119 0.000013 -0.003638 0.518829 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.498730 -0.000105 42 H 0.000000 0.000000 0.000000 0.000000 -0.000105 0.508724 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004252 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 0.000041 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 0.000135 -0.000924 0.000116 0.002414 -0.000210 2 F -0.000097 0.013274 0.000127 -0.000005 -0.000002 0.000059 3 F -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003171 -0.002188 0.011029 0.000160 0.000015 5 N 0.000000 -0.033005 -0.032550 -0.000002 0.000001 0.000000 6 N 0.000000 0.002705 0.004832 0.000000 0.000000 0.000000 7 N 0.000000 0.000098 -0.000198 0.000000 0.000000 0.000000 8 N 0.000000 0.000190 0.002677 0.003950 -0.000221 0.000095 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000207 0.000012 0.000000 0.000000 0.000000 11 C -0.000004 -0.000773 0.003835 0.000000 0.000000 0.000001 12 C 0.000005 0.373933 0.382450 0.000390 -0.000063 0.000042 13 C -0.000111 -0.032058 -0.032986 -0.006407 0.004425 -0.008612 14 C 0.000000 0.001086 -0.008926 -0.034520 -0.030826 -0.029891 15 C 0.000001 -0.000107 0.000017 0.389729 0.388302 0.387035 16 C 0.000000 0.000333 0.005060 -0.007989 -0.003417 0.005391 17 C 0.000000 0.000000 -0.000072 -0.000006 -0.000090 0.000001 18 C 0.000000 -0.000012 0.000678 0.000036 -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 0.004818 -0.008359 0.005167 -0.001771 0.000031 0.007847 27 C 0.000224 -0.000128 -0.000076 0.000449 0.000016 0.000087 28 C 0.002442 0.000007 0.000001 0.000001 0.000001 -0.000082 29 C -0.026173 -0.000012 0.000000 0.000000 0.000000 -0.000018 30 C 0.370995 0.000214 0.000000 0.000004 0.000000 -0.000056 31 C -0.027801 0.000372 0.000095 0.000048 0.000065 0.001196 32 H 0.000000 0.000004 -0.000014 0.000000 0.000000 0.000000 33 H 0.000020 0.000640 -0.000082 0.000000 0.000000 0.000000 34 H 0.000000 0.000066 0.002333 0.000040 -0.000046 -0.000024 35 H 0.000003 0.000724 0.000130 0.004478 -0.003057 -0.003248 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 0.000041 0.000002 -0.000006 42 H -0.004252 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.507090 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.526433 -0.019628 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019628 0.517994 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.544171 -0.025823 -0.024591 47 H 0.000000 -0.000001 -0.000002 -0.025823 0.552114 -0.025386 48 H -0.000001 -0.000005 -0.000002 -0.024591 -0.025386 0.547069 Mulliken charges: 1 1 S 0.309765 2 F -0.305406 3 F -0.307853 4 O -0.599082 5 N -0.275170 6 N -0.290464 7 N -0.513340 8 N -0.520318 9 N -0.507104 10 C 0.181272 11 C 0.264955 12 C -0.099904 13 C 0.265229 14 C -0.158782 15 C -0.355193 16 C 0.074667 17 C -0.387760 18 C 0.262972 19 C 0.265832 20 C 0.073729 21 C -0.156405 22 C -0.118838 23 C 0.047352 24 C -0.115683 25 C -0.145691 26 C -0.037296 27 C -0.188523 28 C 0.362850 29 C -0.187045 30 C -0.181681 31 C 0.323798 32 H 0.161742 33 H 0.180999 34 H 0.352057 35 H 0.156836 36 H 0.203369 37 H 0.155276 38 H 0.173885 39 H 0.174209 40 H 0.163881 41 H 0.178240 42 H 0.171205 43 H 0.172847 44 H 0.170943 45 H 0.172303 46 H 0.146605 47 H 0.141427 48 H 0.143292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309765 2 F -0.305406 3 F -0.307853 4 O -0.247025 5 N -0.275170 6 N -0.290464 7 N -0.513340 8 N -0.520318 9 N -0.507104 10 C 0.343015 11 C 0.445954 12 C 0.243342 13 C 0.265229 14 C -0.001946 15 C 0.076131 16 C 0.074667 17 C -0.184391 18 C 0.262972 19 C 0.265832 20 C 0.073729 21 C -0.001129 22 C 0.055047 23 C 0.047352 24 C 0.058527 25 C 0.018190 26 C -0.037296 27 C -0.010282 28 C 0.362850 29 C -0.015841 30 C -0.008834 31 C 0.323798 Electronic spatial extent (au): = 99848.1445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7155 Y= 0.4968 Z= -2.7735 Tot= 11.0797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4096 YY= -194.5248 ZZ= -224.6277 XY= -88.0871 XZ= -81.2025 YZ= -6.3174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4445 YY= 11.3292 ZZ= -18.7737 XY= -88.0871 XZ= -81.2025 YZ= -6.3174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.1895 YYY= -5033.0931 ZZZ= -3780.1951 XYY= -917.7418 XXY= -1656.6226 XXZ= -1192.0163 XZZ= -914.0235 YZZ= -1525.3860 YYZ= -1187.2082 XYZ= -508.4271 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4073.2761 YYYY= -92051.1567 ZZZZ= -57073.8975 XXXY= -2109.1725 XXXZ= -2696.6557 YYYX= -10794.8439 YYYZ= -26749.4246 ZZZX= -11488.5724 ZZZY= -23405.7592 XXYY= -15899.5856 XXZZ= -10665.3994 YYZZ= -21318.2646 XXYZ= -8325.8704 YYXZ= -4520.6049 ZZXY= -4965.0358 N-N= 3.126498085257D+03 E-N=-1.045360365810D+04 KE= 1.781649532609D+03 The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Sat Dec 23 15:35:34 2023. Job cpu time: 5 days 1 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 27 Scr= 1